Entering Gaussian System, Link 0=g03 Input=c00120.gjf Output=c00120.log Initial command: l1.exe .\gxx.inp c00120.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2508. 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; ------------------ o-Xylene ( C8H10 ) ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.38918 0.73669 0.00045 H 2.47714 0.72796 0.00075 C 0.70993 1.95594 0.00037 C -0.68322 1.96543 -0.00002 C -1.37902 0.75554 -0.00032 C -0.70923 -0.47295 -0.00025 C 0.70273 -0.48257 0.00015 H 1.26754 2.88888 0.0006 H -1.22808 2.90588 -0.00008 H -2.46699 0.76163 -0.00063 C 1.46839 -1.78492 0.00025 H 2.54823 -1.60732 0.0006 H 1.23143 -2.39733 0.8803 H 1.23197 -2.39716 -0.88006 C -1.49256 -1.76476 -0.00056 H -1.26462 -2.38022 0.87974 H -2.56988 -1.57246 -0.00103 H -1.26385 -2.38028 -0.88062 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 1.389177 0.736686 0.000447 2 1 0 2.477138 0.727961 0.000749 3 6 0 0.709925 1.955943 0.000367 4 6 0 -0.683222 1.965429 -0.000017 5 6 0 -1.379016 0.755536 -0.000322 6 6 0 -0.709234 -0.472951 -0.000247 7 6 0 0.702727 -0.482566 0.000147 8 1 0 1.267541 2.888882 0.000603 9 1 0 -1.228081 2.905876 -0.000083 10 1 0 -2.466995 0.761630 -0.000626 11 6 0 1.468389 -1.784919 0.000253 12 1 0 2.548229 -1.607317 0.000604 13 1 0 1.231428 -2.397331 0.880298 14 1 0 1.231975 -2.397156 -0.880062 15 6 0 -1.492561 -1.764756 -0.000558 16 1 0 -1.264621 -2.380219 0.879744 17 1 0 -2.569882 -1.572464 -0.001035 18 1 0 -1.263846 -2.380275 -0.880616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087996 0.000000 3 C 1.395697 2.151971 0.000000 4 C 2.409284 3.393995 1.393179 0.000000 5 C 2.768257 3.856253 2.409284 1.395697 0.000000 6 C 2.422097 3.405166 2.813101 2.438519 1.399210 7 C 1.399210 2.148002 2.438520 2.813101 2.422097 8 H 2.155631 2.476430 1.086881 2.158296 3.399328 9 H 3.399327 4.297902 2.158296 1.086882 2.155631 10 H 3.856253 4.944247 3.393995 2.151971 1.087996 11 C 2.522848 2.707793 3.816977 4.323718 3.815970 12 H 2.614909 2.336360 4.009511 4.817343 4.583266 13 H 3.259001 3.477478 4.471827 4.845051 4.186942 14 H 3.258983 3.477444 4.471818 4.845060 4.186966 15 C 3.815970 4.687446 4.323719 3.816977 2.522849 16 H 4.186992 4.943094 4.845042 4.471763 3.258920 17 H 4.583266 5.546564 4.817343 4.009511 2.614909 18 H 4.186914 4.942965 4.845069 4.471882 3.259064 6 7 8 9 10 6 C 0.000000 7 C 1.411994 0.000000 8 H 3.899944 3.418432 0.000000 9 H 3.418432 3.899944 2.495679 0.000000 10 H 2.148002 3.405167 4.297902 2.476429 0.000000 11 C 2.542302 1.510748 4.678115 5.410592 4.687446 12 H 3.449326 2.161236 4.675037 5.884678 5.546565 13 H 2.871370 2.172674 5.359032 5.911705 4.943014 14 H 2.871398 2.172677 5.359014 5.911716 4.943046 15 C 1.510748 2.542302 5.410592 4.678115 2.707794 16 H 2.172673 2.871452 5.911697 5.358940 3.477350 17 H 2.161236 3.449326 5.884678 4.675037 2.336361 18 H 2.172678 2.871316 5.911725 5.359106 3.477573 11 12 13 14 15 11 C 0.000000 12 H 1.094349 0.000000 13 H 1.098034 1.769732 0.000000 14 H 1.098035 1.769731 1.760361 0.000000 15 C 2.961018 4.043856 2.931923 2.931987 0.000000 16 H 2.932104 3.988496 2.496108 3.054537 1.098036 17 H 4.043856 5.118231 3.988372 3.988348 1.094349 18 H 2.931806 3.988225 3.054096 2.495878 1.098033 16 17 18 16 H 0.000000 17 H 1.769730 0.000000 18 H 1.760361 1.769732 0.000000 Stoichiometry C8H10 Framework group C1[X(C8H10)] Deg. of freedom 48 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 0.746128 1.384129 -0.000447 2 1 0 0.744812 2.472124 -0.000749 3 6 0 1.960732 0.696590 -0.000367 4 6 0 1.960731 -0.696590 0.000017 5 6 0 0.746128 -1.384129 0.000322 6 6 0 -0.477770 -0.705997 0.000247 7 6 0 -0.477770 0.705997 -0.000147 8 1 0 2.897447 1.247839 -0.000603 9 1 0 2.897446 -1.247840 0.000083 10 1 0 0.744813 -2.472124 0.000626 11 6 0 -1.774878 1.480509 -0.000253 12 1 0 -1.589927 2.559115 -0.000604 13 1 0 -2.388890 1.247724 -0.880298 14 1 0 -2.388711 1.248270 0.880062 15 6 0 -1.774879 -1.480509 0.000558 16 1 0 -2.388775 -1.248384 -0.879744 17 1 0 -1.589928 -2.559115 0.001035 18 1 0 -2.388826 -1.247608 0.880616 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1536360 2.1441806 1.2968261 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.409978268441 2.615623826935 -0.000844665295 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 1.409978268441 2.615623826935 -0.000844665295 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 1.409978268441 2.615623826935 -0.000844665295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.409978268441 2.615623826935 -0.000844665295 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.407491518753 4.671636459994 -0.001414913759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.407491518753 4.671636459994 -0.001414913759 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.705246062921 1.316363485462 -0.000693137643 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 8 SP 3 bf 19 - 22 3.705246062921 1.316363485462 -0.000693137643 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 9 SP 1 bf 23 - 26 3.705246062921 1.316363485462 -0.000693137643 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.705246062921 1.316363485462 -0.000693137643 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 3.705245210061 -1.316363602118 0.000031815178 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 12 SP 3 bf 34 - 37 3.705245210061 -1.316363602118 0.000031815178 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 13 SP 1 bf 38 - 41 3.705245210061 -1.316363602118 0.000031815178 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 3.705245210061 -1.316363602118 0.000031815178 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.409978246721 -2.615624353273 0.000607696538 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 1.409978246721 -2.615624353273 0.000607696538 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 1.409978246721 -2.615624353273 0.000607696538 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.409978246721 -2.615624353273 0.000607696538 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -0.902854281573 -1.334140721694 0.000466278334 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 20 SP 3 bf 64 - 67 -0.902854281573 -1.334140721694 0.000466278334 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 21 SP 1 bf 68 - 71 -0.902854281573 -1.334140721694 0.000466278334 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -0.902854281573 -1.334140721694 0.000466278334 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -0.902854220588 1.334140779976 -0.000277947029 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 C7 Shell 24 SP 3 bf 79 - 82 -0.902854220588 1.334140779976 -0.000277947029 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 C7 Shell 25 SP 1 bf 83 - 86 -0.902854220588 1.334140779976 -0.000277947029 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -0.902854220588 1.334140779976 -0.000277947029 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.475380870624 2.358074478828 -0.001140026239 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 5.475380870624 2.358074478828 -0.001140026239 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.475380133861 -2.358075696029 0.000156130812 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 5.475380133861 -2.358075696029 0.000156130812 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.407492772081 -4.671636693495 0.001182112641 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 1.407492772081 -4.671636693495 0.001182112641 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.354033830959 2.797756474571 -0.000477764592 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 C11 Shell 34 SP 3 bf 100 - 103 -3.354033830959 2.797756474571 -0.000477764592 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 C11 Shell 35 SP 1 bf 104 - 107 -3.354033830959 2.797756474571 -0.000477764592 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.354033830959 2.797756474571 -0.000477764592 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -3.004527056543 4.836027323404 -0.001142324959 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -3.004527056543 4.836027323404 -0.001142324959 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -4.514347835544 2.357856279883 -1.663522847934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -4.514347835544 2.357856279883 -1.663522847934 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -4.514009654056 2.358887553048 1.663076692937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -4.514009654056 2.358887553048 1.663076692937 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 -3.354034628440 -2.797756078548 0.001054712010 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 C15 Shell 44 SP 3 bf 121 - 124 -3.354034628440 -2.797756078548 0.001054712010 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 C15 Shell 45 SP 1 bf 125 - 128 -3.354034628440 -2.797756078548 0.001054712010 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 -3.354034628440 -2.797756078548 0.001054712010 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -4.514130612302 -2.359103902449 -1.662476004719 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -4.514130612302 -2.359103902449 -1.662476004719 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.004527684338 -4.836026636760 0.001955832698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.004527684338 -4.836026636760 0.001955832698 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -4.514227412034 -2.357638034295 1.664123423505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -4.514227412034 -2.357638034295 1.664123423505 0.1612777588D+00 0.1000000000D+01 There are 140 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7130754616 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -310.884085233 A.U. after 14 cycles Convg = 0.4079D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10371159D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 31 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.23D-15 Conv= 1.00D-12. Inverted reduced A of dimension 304 with in-core refinement. Isotropic polarizability for W= 0.000000 78.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18915 -10.18866 -10.18053 -10.18053 -10.18047 Alpha occ. eigenvalues -- -10.17999 -10.17943 -10.17936 -0.84958 -0.76897 Alpha occ. eigenvalues -- -0.75471 -0.69105 -0.66664 -0.58862 -0.56645 Alpha occ. eigenvalues -- -0.49288 -0.46227 -0.44180 -0.42861 -0.40629 Alpha occ. eigenvalues -- -0.39631 -0.39569 -0.38276 -0.37861 -0.34068 Alpha occ. eigenvalues -- -0.32920 -0.32841 -0.23753 -0.22948 Alpha virt. eigenvalues -- 0.00746 0.01122 0.09498 0.10463 0.13038 Alpha virt. eigenvalues -- 0.14044 0.15159 0.15738 0.16693 0.18123 Alpha virt. eigenvalues -- 0.18920 0.21766 0.23619 0.25242 0.25435 Alpha virt. eigenvalues -- 0.32036 0.33697 0.35553 0.36671 0.48059 Alpha virt. eigenvalues -- 0.50610 0.51651 0.52129 0.55564 0.56412 Alpha virt. eigenvalues -- 0.57274 0.57976 0.58477 0.60651 0.62097 Alpha virt. eigenvalues -- 0.62962 0.64628 0.67396 0.67928 0.68248 Alpha virt. eigenvalues -- 0.73792 0.74301 0.77748 0.78505 0.82759 Alpha virt. eigenvalues -- 0.83839 0.84102 0.85445 0.86439 0.90043 Alpha virt. eigenvalues -- 0.91018 0.91998 0.93353 0.95537 0.96004 Alpha virt. eigenvalues -- 0.98469 1.01550 1.04552 1.10861 1.11997 Alpha virt. eigenvalues -- 1.17063 1.20988 1.23829 1.26436 1.30456 Alpha virt. eigenvalues -- 1.37682 1.42053 1.42453 1.46084 1.46688 Alpha virt. eigenvalues -- 1.49577 1.51284 1.66506 1.76034 1.79484 Alpha virt. eigenvalues -- 1.83426 1.85856 1.87683 1.89562 1.92291 Alpha virt. eigenvalues -- 1.92985 1.93709 2.01029 2.05842 2.09296 Alpha virt. eigenvalues -- 2.12481 2.16709 2.18040 2.22530 2.24819 Alpha virt. eigenvalues -- 2.24896 2.29286 2.32645 2.33336 2.34363 Alpha virt. eigenvalues -- 2.35278 2.43133 2.48819 2.60847 2.62686 Alpha virt. eigenvalues -- 2.66961 2.74160 2.77098 2.78056 2.79179 Alpha virt. eigenvalues -- 2.95400 3.09210 3.41741 4.09097 4.11979 Alpha virt. eigenvalues -- 4.12742 4.24879 4.26070 4.36914 4.43207 Alpha virt. eigenvalues -- 4.73071 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18915 -10.18866 -10.18053 -10.18053 -10.18047 1 1 C 1S 0.01940 0.02045 -0.00452 -0.00982 0.19207 2 2S 0.00058 0.00057 -0.00016 -0.00062 0.00922 3 2PX 0.00020 0.00019 0.00004 0.00007 -0.00021 4 2PY 0.00015 0.00015 -0.00007 -0.00005 0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00339 0.00727 -0.00127 0.00045 0.00018 7 3PX -0.00154 -0.00093 0.00017 -0.00068 0.00105 8 3PY -0.00091 -0.00364 0.00065 -0.00002 -0.00058 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00043 -0.00054 0.00000 0.00009 -0.00201 11 4YY -0.00033 -0.00042 0.00010 0.00013 -0.00192 12 4ZZ -0.00031 -0.00035 0.00005 0.00001 -0.00198 13 4XY -0.00004 -0.00010 0.00004 0.00006 0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00006 0.00004 -0.00003 -0.00004 -0.00010 17 2S 0.00011 0.00070 -0.00025 -0.00014 0.00047 18 3 C 1S 0.00032 0.00094 -0.00236 -0.02022 0.67462 19 2S -0.00006 0.00026 -0.00024 -0.00107 0.03329 20 2PX 0.00004 0.00001 0.00001 0.00001 -0.00003 21 2PY -0.00002 -0.00002 0.00000 0.00001 0.00014 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S 0.00005 -0.00471 0.00145 0.00067 -0.00626 24 3PX 0.00007 0.00239 -0.00095 -0.00030 0.00054 25 3PY 0.00021 0.00152 -0.00054 0.00013 -0.00056 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX 0.00004 0.00005 0.00004 0.00022 -0.00650 28 4YY 0.00002 0.00001 0.00002 0.00019 -0.00658 29 4ZZ -0.00003 0.00007 -0.00002 0.00016 -0.00665 30 4XY -0.00001 0.00000 -0.00001 -0.00001 0.00002 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 C 1S 0.00032 -0.00094 0.00234 -0.02022 0.67461 34 2S -0.00006 -0.00026 0.00024 -0.00107 0.03329 35 2PX 0.00004 -0.00001 -0.00001 0.00001 -0.00003 36 2PY 0.00002 -0.00002 0.00000 -0.00001 -0.00014 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 3S 0.00005 0.00471 -0.00145 0.00067 -0.00626 39 3PX 0.00007 -0.00239 0.00095 -0.00030 0.00054 40 3PY -0.00021 0.00152 -0.00054 -0.00013 0.00056 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XX 0.00004 -0.00005 -0.00004 0.00022 -0.00650 43 4YY 0.00002 -0.00001 -0.00002 0.00019 -0.00658 44 4ZZ -0.00003 -0.00007 0.00002 0.00016 -0.00664 45 4XY 0.00001 0.00000 -0.00001 0.00001 -0.00002 46 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5 C 1S 0.01940 -0.02045 0.00451 -0.00983 0.19206 49 2S 0.00058 -0.00057 0.00016 -0.00062 0.00922 50 2PX 0.00020 -0.00019 -0.00004 0.00007 -0.00021 51 2PY -0.00015 0.00015 -0.00007 0.00005 -0.00013 52 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 3S 0.00339 -0.00727 0.00127 0.00045 0.00018 54 3PX -0.00154 0.00093 -0.00018 -0.00068 0.00105 55 3PY 0.00091 -0.00364 0.00065 0.00002 0.00058 56 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 4XX -0.00043 0.00054 0.00000 0.00009 -0.00201 58 4YY -0.00033 0.00042 -0.00010 0.00013 -0.00192 59 4ZZ -0.00031 0.00035 -0.00005 0.00001 -0.00198 60 4XY 0.00004 -0.00010 0.00004 -0.00006 -0.00002 61 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 C 1S 0.70160 -0.70181 0.01061 -0.00966 -0.00602 64 2S 0.03471 -0.03547 0.00067 -0.00062 -0.00046 65 2PX -0.00001 -0.00003 -0.00011 0.00019 -0.00012 66 2PY -0.00027 -0.00027 -0.00015 0.00008 0.00000 67 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 3S -0.00882 0.01916 -0.00428 0.00243 0.00045 69 3PX -0.00058 0.00279 0.00223 -0.00167 0.00054 70 3PY 0.00158 0.00359 0.00214 -0.00067 0.00002 71 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XX -0.00662 0.00626 0.00011 -0.00015 0.00003 73 4YY -0.00674 0.00607 0.00015 -0.00002 0.00003 74 4ZZ -0.00674 0.00647 -0.00002 -0.00002 0.00000 75 4XY -0.00003 0.00008 0.00016 -0.00007 -0.00001 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.70155 0.70185 -0.01062 -0.00965 -0.00602 79 2S 0.03471 0.03547 -0.00067 -0.00062 -0.00046 80 2PX -0.00001 0.00003 0.00011 0.00019 -0.00012 81 2PY 0.00027 -0.00027 -0.00015 -0.00008 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S -0.00882 -0.01916 0.00428 0.00242 0.00045 84 3PX -0.00058 -0.00279 -0.00223 -0.00167 0.00054 85 3PY -0.00158 0.00359 0.00214 0.00067 -0.00002 86 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XX -0.00662 -0.00626 -0.00011 -0.00015 0.00003 88 4YY -0.00674 -0.00607 -0.00015 -0.00002 0.00003 89 4ZZ -0.00674 -0.00647 0.00002 -0.00002 0.00000 90 4XY 0.00003 0.00008 0.00016 0.00007 0.00001 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00002 -0.00008 0.00004 -0.00001 -0.00030 94 2S 0.00001 -0.00063 0.00031 0.00007 0.00124 95 9 H 1S -0.00002 0.00008 -0.00004 -0.00001 -0.00030 96 2S 0.00001 0.00063 -0.00031 0.00007 0.00124 97 10 H 1S -0.00006 -0.00004 0.00003 -0.00004 -0.00010 98 2S 0.00011 -0.00070 0.00025 -0.00014 0.00047 99 11 C 1S 0.00980 0.01059 0.70260 0.70110 0.02203 100 2S 0.00037 0.00052 0.03575 0.03525 0.00101 101 2PX -0.00021 -0.00021 -0.00007 0.00004 0.00001 102 2PY 0.00007 0.00005 -0.00018 0.00003 -0.00001 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00186 0.00113 -0.01459 -0.01154 0.00020 105 3PX 0.00124 0.00078 -0.00089 -0.00073 0.00021 106 3PY -0.00016 -0.00030 0.00131 0.00012 -0.00011 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XX -0.00033 -0.00043 -0.00643 -0.00656 -0.00019 109 4YY -0.00022 -0.00028 -0.00632 -0.00654 -0.00022 110 4ZZ -0.00013 -0.00010 -0.00635 -0.00650 -0.00024 111 4XY 0.00014 0.00013 0.00005 0.00004 -0.00001 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00007 -0.00005 0.00000 -0.00003 -0.00003 115 2S -0.00021 -0.00020 0.00168 0.00198 0.00007 116 13 H 1S -0.00011 -0.00011 0.00010 -0.00006 -0.00002 117 2S 0.00034 0.00030 0.00234 0.00167 0.00004 118 14 H 1S -0.00011 -0.00011 0.00010 -0.00006 -0.00002 119 2S 0.00034 0.00030 0.00234 0.00167 0.00004 120 15 C 1S 0.00980 -0.01059 -0.70154 0.70217 0.02203 121 2S 0.00037 -0.00052 -0.03570 0.03530 0.00101 122 2PX -0.00021 0.00021 0.00007 0.00004 0.00001 123 2PY -0.00007 0.00005 -0.00018 -0.00003 0.00001 124 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 3S 0.00186 -0.00113 0.01457 -0.01156 0.00020 126 3PX 0.00124 -0.00078 0.00089 -0.00073 0.00021 127 3PY 0.00016 -0.00030 0.00131 -0.00012 0.00011 128 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XX -0.00033 0.00043 0.00642 -0.00657 -0.00019 130 4YY -0.00022 0.00028 0.00631 -0.00655 -0.00022 131 4ZZ -0.00013 0.00010 0.00634 -0.00651 -0.00024 132 4XY -0.00014 0.00013 0.00005 -0.00004 0.00001 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S -0.00011 0.00011 -0.00010 -0.00006 -0.00002 136 2S 0.00034 -0.00030 -0.00233 0.00168 0.00004 137 17 H 1S -0.00007 0.00005 0.00000 -0.00003 -0.00003 138 2S -0.00021 0.00020 -0.00168 0.00199 0.00007 139 18 H 1S -0.00011 0.00011 -0.00010 -0.00006 -0.00002 140 2S 0.00034 -0.00030 -0.00233 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-0.00002 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00008 136 2S -0.00002 0.00015 0.00007 0.00069 -0.00031 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00002 0.00000 0.00011 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00008 140 2S -0.00002 0.00015 0.00007 0.00069 -0.00031 106 107 108 109 110 106 3PY 0.09959 107 3PZ 0.00000 0.09047 108 4XX 0.00000 0.00000 0.00078 109 4YY 0.00000 0.00000 -0.00017 0.00174 110 4ZZ 0.00000 0.00000 0.00006 -0.00022 0.00110 111 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.06432 0.00000 -0.00096 0.00696 -0.00080 115 2S 0.06148 0.00000 -0.00238 0.00595 -0.00209 116 13 H 1S 0.00289 0.04094 -0.00006 -0.00084 0.00256 117 2S 0.00276 0.03928 0.00017 -0.00202 0.00249 118 14 H 1S 0.00287 0.04097 -0.00006 -0.00084 0.00257 119 2S 0.00275 0.03930 0.00017 -0.00202 0.00249 120 15 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 121 2S -0.00024 0.00000 0.00000 0.00000 0.00000 122 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PY -0.00050 0.00000 0.00000 0.00000 0.00000 124 2PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 125 3S -0.00456 0.00000 0.00000 0.00001 0.00000 126 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PY -0.00109 0.00000 0.00000 0.00001 0.00001 128 3PZ 0.00000 -0.00103 0.00000 0.00000 0.00000 129 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 131 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00020 -0.00008 0.00000 0.00000 0.00000 136 2S 0.00157 0.00008 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00009 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00020 -0.00008 0.00000 0.00000 0.00000 140 2S 0.00157 0.00008 0.00000 0.00000 0.00000 111 112 113 114 115 111 4XY 0.00071 112 4XZ 0.00000 0.00163 113 4YZ 0.00000 0.00000 0.00026 114 12 H 1S 0.00046 0.00000 0.00000 0.21256 115 2S 0.00008 0.00000 0.00000 0.10530 0.13520 116 13 H 1S 0.00028 0.00328 0.00042 -0.00041 -0.00587 117 2S 0.00005 0.00078 0.00008 -0.00606 -0.01566 118 14 H 1S 0.00028 0.00328 0.00042 -0.00041 -0.00587 119 2S 0.00005 0.00078 0.00008 -0.00606 -0.01566 120 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PY 0.00000 0.00000 0.00000 0.00000 0.00002 124 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 3S 0.00000 0.00000 0.00000 0.00000 0.00011 126 3PX -0.00002 0.00000 0.00000 0.00000 -0.00001 127 3PY 0.00000 0.00000 0.00000 0.00000 0.00009 128 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21173 117 2S 0.10728 0.14305 118 14 H 1S -0.00041 -0.00693 0.21173 119 2S -0.00693 -0.02153 0.10728 0.14305 120 15 C 1S 0.00000 0.00000 0.00000 0.00000 2.05069 121 2S 0.00000 0.00002 0.00000 0.00002 -0.01146 122 2PX 0.00000 -0.00002 0.00000 -0.00002 0.00000 123 2PY 0.00000 0.00015 0.00000 0.00015 0.00000 124 2PZ 0.00000 0.00007 0.00000 0.00007 0.00000 125 3S 0.00001 0.00069 0.00001 0.00069 -0.03471 126 3PX -0.00008 -0.00031 -0.00008 -0.00031 0.00000 127 3PY 0.00020 0.00157 0.00020 0.00157 0.00000 128 3PZ -0.00008 0.00008 -0.00008 0.00008 0.00000 129 4XX 0.00000 0.00000 0.00000 0.00000 -0.00137 130 4YY 0.00000 0.00000 0.00000 0.00000 -0.00143 131 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00146 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00039 0.00000 -0.00008 -0.00166 136 2S 0.00039 0.00322 -0.00008 -0.00093 -0.00060 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00170 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00066 139 18 H 1S 0.00000 -0.00008 0.00000 0.00039 -0.00166 140 2S -0.00008 -0.00093 0.00039 0.00323 -0.00060 121 122 123 124 125 121 2S 0.29831 122 2PX 0.00000 0.39674 123 2PY 0.00000 0.00000 0.40108 124 2PZ 0.00000 0.00000 0.00000 0.40111 125 3S 0.23671 0.00000 0.00000 0.00000 0.34385 126 3PX 0.00000 0.11934 0.00000 0.00000 0.00000 127 3PY 0.00000 0.00000 0.11205 0.00000 0.00000 128 3PZ 0.00000 0.00000 0.00000 0.10758 0.00000 129 4XX -0.00200 0.00000 0.00000 0.00000 -0.00045 130 4YY -0.00056 0.00000 0.00000 0.00000 -0.00042 131 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00044 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.02720 0.02941 0.00462 0.06236 0.02990 136 2S 0.01134 0.01770 0.00286 0.03942 0.00326 137 17 H 1S 0.02800 0.00319 0.09466 0.00000 0.03054 138 2S 0.01177 0.00171 0.05821 0.00000 0.00145 139 18 H 1S 0.02720 0.02942 0.00465 0.06233 0.02990 140 2S 0.01134 0.01770 0.00287 0.03940 0.00326 126 127 128 129 130 126 3PX 0.11641 127 3PY 0.00000 0.09959 128 3PZ 0.00000 0.00000 0.09047 129 4XX 0.00000 0.00000 0.00000 0.00078 130 4YY 0.00000 0.00000 0.00000 -0.00017 0.00174 131 4ZZ 0.00000 0.00000 0.00000 0.00006 -0.00022 132 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.02132 0.00287 0.04096 -0.00006 -0.00084 136 2S 0.02007 0.00274 0.03930 0.00017 -0.00202 137 17 H 1S 0.00174 0.06432 0.00000 -0.00096 0.00696 138 2S 0.00128 0.06148 0.00000 -0.00238 0.00595 139 18 H 1S 0.02132 0.00289 0.04094 -0.00006 -0.00084 140 2S 0.02007 0.00276 0.03928 0.00017 -0.00202 131 132 133 134 135 131 4ZZ 0.00110 132 4XY 0.00000 0.00071 133 4XZ 0.00000 0.00000 0.00163 134 4YZ 0.00000 0.00000 0.00000 0.00026 135 16 H 1S 0.00257 0.00028 0.00328 0.00042 0.21173 136 2S 0.00249 0.00005 0.00078 0.00008 0.10728 137 17 H 1S -0.00080 0.00046 0.00000 0.00000 -0.00041 138 2S -0.00209 0.00008 0.00000 0.00000 -0.00587 139 18 H 1S 0.00256 0.00029 0.00328 0.00042 -0.00041 140 2S 0.00249 0.00005 0.00078 0.00008 -0.00693 136 137 138 139 140 136 2S 0.14305 137 17 H 1S -0.00606 0.21256 138 2S -0.01566 0.10530 0.13520 139 18 H 1S -0.00693 -0.00041 -0.00587 0.21173 140 2S -0.02153 -0.00606 -0.01566 0.10728 0.14305 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70998 3 2PX 0.76227 4 2PY 0.74377 5 2PZ 0.57036 6 3S 0.52456 7 3PX 0.19443 8 3PY 0.23517 9 3PZ 0.44294 10 4XX 0.00108 11 4YY 0.01421 12 4ZZ -0.02447 13 4XY 0.01047 14 4XZ 0.00640 15 4YZ 0.00182 16 2 H 1S 0.53460 17 2S 0.34671 18 3 C 1S 1.99189 19 2S 0.71001 20 2PX 0.75163 21 2PY 0.75930 22 2PZ 0.56763 23 3S 0.51421 24 3PX 0.21382 25 3PY 0.17949 26 3PZ 0.43081 27 4XX 0.00937 28 4YY 0.00240 29 4ZZ -0.02439 30 4XY 0.01381 31 4XZ 0.00304 32 4YZ 0.00523 33 4 C 1S 1.99189 34 2S 0.71001 35 2PX 0.75163 36 2PY 0.75930 37 2PZ 0.56763 38 3S 0.51421 39 3PX 0.21382 40 3PY 0.17949 41 3PZ 0.43081 42 4XX 0.00937 43 4YY 0.00240 44 4ZZ -0.02439 45 4XY 0.01381 46 4XZ 0.00304 47 4YZ 0.00523 48 5 C 1S 1.99191 49 2S 0.70998 50 2PX 0.76227 51 2PY 0.74377 52 2PZ 0.57036 53 3S 0.52456 54 3PX 0.19443 55 3PY 0.23517 56 3PZ 0.44294 57 4XX 0.00108 58 4YY 0.01421 59 4ZZ -0.02447 60 4XY 0.01047 61 4XZ 0.00640 62 4YZ 0.00182 63 6 C 1S 1.99193 64 2S 0.71201 65 2PX 0.74264 66 2PY 0.75298 67 2PZ 0.57121 68 3S 0.46787 69 3PX 0.11013 70 3PY 0.11948 71 3PZ 0.39436 72 4XX 0.00239 73 4YY 0.00229 74 4ZZ -0.02337 75 4XY 0.01329 76 4XZ 0.00582 77 4YZ 0.00550 78 7 C 1S 1.99193 79 2S 0.71201 80 2PX 0.74264 81 2PY 0.75298 82 2PZ 0.57121 83 3S 0.46787 84 3PX 0.11013 85 3PY 0.11948 86 3PZ 0.39436 87 4XX 0.00239 88 4YY 0.00229 89 4ZZ -0.02337 90 4XY 0.01329 91 4XZ 0.00582 92 4YZ 0.00550 93 8 H 1S 0.53382 94 2S 0.34198 95 9 H 1S 0.53382 96 2S 0.34198 97 10 H 1S 0.53460 98 2S 0.34671 99 11 C 1S 1.99190 100 2S 0.67605 101 2PX 0.70921 102 2PY 0.71442 103 2PZ 0.71413 104 3S 0.64372 105 3PX 0.33578 106 3PY 0.35319 107 3PZ 0.36435 108 4XX -0.00091 109 4YY 0.00622 110 4ZZ 0.00418 111 4XY 0.00573 112 4XZ 0.01191 113 4YZ 0.00187 114 12 H 1S 0.52735 115 2S 0.31891 116 13 H 1S 0.52425 117 2S 0.31737 118 14 H 1S 0.52425 119 2S 0.31737 120 15 C 1S 1.99190 121 2S 0.67605 122 2PX 0.70921 123 2PY 0.71442 124 2PZ 0.71413 125 3S 0.64372 126 3PX 0.33578 127 3PY 0.35319 128 3PZ 0.36435 129 4XX -0.00091 130 4YY 0.00622 131 4ZZ 0.00418 132 4XY 0.00573 133 4XZ 0.01191 134 4YZ 0.00187 135 16 H 1S 0.52425 136 2S 0.31737 137 17 H 1S 0.52735 138 2S 0.31891 139 18 H 1S 0.52425 140 2S 0.31737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980764 0.349595 0.517894 -0.026838 -0.062527 -0.011256 2 H 0.349595 0.615716 -0.046885 0.004676 0.000667 0.005325 3 C 0.517894 -0.046885 4.875168 0.551068 -0.026838 -0.042827 4 C -0.026838 0.004676 0.551068 4.875167 0.517894 -0.024041 5 C -0.062527 0.000667 -0.026838 0.517894 4.980764 0.532775 6 C -0.011256 0.005325 -0.042827 -0.024041 0.532775 4.703265 7 C 0.532775 -0.038829 -0.024041 -0.042827 -0.011256 0.542708 8 H -0.038975 -0.005419 0.354793 -0.042605 0.004320 0.001099 9 H 0.004320 -0.000200 -0.042605 0.354792 -0.038975 0.003568 10 H 0.000667 0.000020 0.004676 -0.046885 0.349595 -0.038829 11 C -0.068707 -0.011358 0.008099 -0.000079 0.009332 -0.071489 12 H -0.003524 0.007866 0.000130 0.000003 -0.000155 0.003923 13 H 0.000881 0.000156 -0.000189 0.000036 -0.000124 -0.005055 14 H 0.000881 0.000156 -0.000189 0.000036 -0.000124 -0.005053 15 C 0.009332 -0.000179 -0.000079 0.008099 -0.068707 0.352359 16 H -0.000124 -0.000001 0.000036 -0.000189 0.000880 -0.025097 17 H -0.000155 0.000003 0.000003 0.000130 -0.003524 -0.027747 18 H -0.000124 -0.000001 0.000036 -0.000189 0.000882 -0.025096 7 8 9 10 11 12 1 C 0.532775 -0.038975 0.004320 0.000667 -0.068707 -0.003524 2 H -0.038829 -0.005419 -0.000200 0.000020 -0.011358 0.007866 3 C -0.024041 0.354793 -0.042605 0.004676 0.008099 0.000130 4 C -0.042827 -0.042605 0.354792 -0.046885 -0.000079 0.000003 5 C -0.011256 0.004320 -0.038975 0.349595 0.009332 -0.000155 6 C 0.542708 0.001099 0.003568 -0.038829 -0.071489 0.003923 7 C 4.703264 0.003568 0.001099 0.005325 0.352359 -0.027747 8 H 0.003568 0.604770 -0.005351 -0.000200 -0.000199 -0.000013 9 H 0.001099 -0.005351 0.604770 -0.005419 0.000011 0.000000 10 H 0.005325 -0.000200 -0.005419 0.615716 -0.000179 0.000003 11 C 0.352359 -0.000199 0.000011 -0.000179 5.246581 0.363209 12 H -0.027747 -0.000013 0.000000 0.000003 0.363209 0.558362 13 H -0.025096 0.000003 0.000000 -0.000001 0.360265 -0.028000 14 H -0.025097 0.000003 0.000000 -0.000001 0.360264 -0.027999 15 C -0.071489 0.000011 -0.000199 -0.011358 -0.021208 0.000215 16 H -0.005053 0.000000 0.000003 0.000156 0.002306 -0.000002 17 H 0.003923 0.000000 -0.000013 0.007866 0.000215 -0.000004 18 H -0.005056 0.000000 0.000003 0.000156 0.002308 -0.000002 13 14 15 16 17 18 1 C 0.000881 0.000881 0.009332 -0.000124 -0.000155 -0.000124 2 H 0.000156 0.000156 -0.000179 -0.000001 0.000003 -0.000001 3 C -0.000189 -0.000189 -0.000079 0.000036 0.000003 0.000036 4 C 0.000036 0.000036 0.008099 -0.000189 0.000130 -0.000189 5 C -0.000124 -0.000124 -0.068707 0.000880 -0.003524 0.000882 6 C -0.005055 -0.005053 0.352359 -0.025097 -0.027747 -0.025096 7 C -0.025096 -0.025097 -0.071489 -0.005053 0.003923 -0.005056 8 H 0.000003 0.000003 0.000011 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000199 0.000003 -0.000013 0.000003 10 H -0.000001 -0.000001 -0.011358 0.000156 0.007866 0.000156 11 C 0.360265 0.360264 -0.021208 0.002306 0.000215 0.002308 12 H -0.028000 -0.027999 0.000215 -0.000002 -0.000004 -0.000002 13 H 0.569339 -0.035809 0.002308 0.003996 -0.000002 -0.001091 14 H -0.035809 0.569337 0.002306 -0.001090 -0.000002 0.003997 15 C 0.002308 0.002306 5.246581 0.360265 0.363209 0.360265 16 H 0.003996 -0.001090 0.360265 0.569338 -0.028000 -0.035809 17 H -0.000002 -0.000002 0.363209 -0.028000 0.558362 -0.027999 18 H -0.001091 0.003997 0.360265 -0.035809 -0.027999 0.569338 Mulliken atomic charges: 1 1 C -0.184883 2 H 0.118693 3 C -0.128251 4 C -0.128251 5 C -0.184882 6 C 0.131470 7 C 0.131471 8 H 0.124197 9 H 0.124196 10 H 0.118693 11 C -0.531731 12 H 0.153735 13 H 0.158384 14 H 0.158385 15 C -0.531730 16 H 0.158387 17 H 0.153735 18 H 0.158382 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066190 2 H 0.000000 3 C -0.004054 4 C -0.004054 5 C -0.066189 6 C 0.131470 7 C 0.131471 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.061227 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.061227 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040403 2 H 0.004921 3 C -0.021333 4 C -0.021333 5 C -0.040403 6 C 0.036762 7 C 0.036761 8 H 0.008855 9 H 0.008855 10 H 0.004921 11 C 0.084166 12 H -0.011262 13 H -0.030853 14 H -0.030853 15 C 0.084166 16 H -0.030857 17 H -0.011262 18 H -0.030848 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035482 2 H 0.000000 3 C -0.012478 4 C -0.012478 5 C -0.035482 6 C 0.036762 7 C 0.036761 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.011198 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.011198 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 954.6173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5465 Y= 0.0000 Z= 0.0000 Tot= 0.5465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7866 YY= -44.9131 ZZ= -51.1434 XY= 0.0000 XZ= -0.0005 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1611 YY= 2.0346 ZZ= -4.1957 XY= 0.0000 XZ= -0.0005 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0600 YYY= 0.0000 ZZZ= 0.0010 XYY= 2.3462 XXY= 0.0000 XXZ= -0.0014 XZZ= -5.0752 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.2704 YYYY= -487.2227 ZZZZ= -66.2486 XXXY= 0.0000 XXXZ= 0.0253 YYYX= 0.0000 YYYZ= 0.0477 ZZZX= 0.0303 ZZZY= 0.0676 XXYY= -203.0942 XXZZ= -135.0026 YYZZ= -103.0735 XXYZ= 0.0194 YYXZ= 0.0087 ZZXY= 0.0000 N-N= 3.447130754616D+02 E-N=-1.408351956415D+03 KE= 3.077723094184D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18915 15.87672 2 (A)--O -10.18866 15.88653 3 (A)--O -10.18053 15.88327 4 (A)--O -10.18053 15.88112 5 (A)--O -10.18047 15.87261 6 (A)--O -10.17999 15.87950 7 (A)--O -10.17943 15.88229 8 (A)--O -10.17936 15.88772 9 (A)--O -0.84958 1.46936 10 (A)--O -0.76897 1.48361 11 (A)--O -0.75471 1.50665 12 (A)--O -0.69105 1.49714 13 (A)--O -0.66664 1.45707 14 (A)--O -0.58862 1.39379 15 (A)--O -0.56645 1.47693 16 (A)--O -0.49288 1.03650 17 (A)--O -0.46227 1.21622 18 (A)--O -0.44180 1.33315 19 (A)--O -0.42861 0.88498 20 (A)--O -0.40629 1.21957 21 (A)--O -0.39631 1.31149 22 (A)--O -0.39569 0.99924 23 (A)--O -0.38276 1.12764 24 (A)--O -0.37861 1.24782 25 (A)--O -0.34068 0.96807 26 (A)--O -0.32920 1.41695 27 (A)--O -0.32841 1.49574 28 (A)--O -0.23753 1.13167 29 (A)--O -0.22948 1.16280 30 (A)--V 0.00746 1.36273 31 (A)--V 0.01122 1.37083 32 (A)--V 0.09498 0.91874 33 (A)--V 0.10463 0.98780 34 (A)--V 0.13038 0.95513 35 (A)--V 0.14044 0.85685 36 (A)--V 0.15159 0.92830 37 (A)--V 0.15738 1.53689 38 (A)--V 0.16693 1.11633 39 (A)--V 0.18123 1.22230 40 (A)--V 0.18920 1.06010 41 (A)--V 0.21766 1.17612 42 (A)--V 0.23619 1.64360 43 (A)--V 0.25242 1.29831 44 (A)--V 0.25435 1.72112 45 (A)--V 0.32036 1.47869 46 (A)--V 0.33697 1.49970 47 (A)--V 0.35553 1.80850 48 (A)--V 0.36671 1.68555 49 (A)--V 0.48059 1.66569 50 (A)--V 0.50610 2.55597 51 (A)--V 0.51651 1.91751 52 (A)--V 0.52129 1.88214 53 (A)--V 0.55564 1.84140 54 (A)--V 0.56412 1.87042 55 (A)--V 0.57274 1.73021 56 (A)--V 0.57976 2.26365 57 (A)--V 0.58477 2.06571 58 (A)--V 0.60651 2.49814 59 (A)--V 0.62097 1.97088 60 (A)--V 0.62962 2.13186 61 (A)--V 0.64628 2.06584 62 (A)--V 0.67396 2.00794 63 (A)--V 0.67928 2.00750 64 (A)--V 0.68248 2.26238 65 (A)--V 0.73792 2.66030 66 (A)--V 0.74301 2.14042 67 (A)--V 0.77748 2.30059 68 (A)--V 0.78505 2.49018 69 (A)--V 0.82759 2.28242 70 (A)--V 0.83839 2.97668 71 (A)--V 0.84102 2.67162 72 (A)--V 0.85445 2.53370 73 (A)--V 0.86439 2.54127 74 (A)--V 0.90043 2.40294 75 (A)--V 0.91018 2.58067 76 (A)--V 0.91998 2.56215 77 (A)--V 0.93353 2.49535 78 (A)--V 0.95537 2.65602 79 (A)--V 0.96004 2.69616 80 (A)--V 0.98469 2.48854 81 (A)--V 1.01550 2.65325 82 (A)--V 1.04552 2.50889 83 (A)--V 1.10861 2.19781 84 (A)--V 1.11997 2.21829 85 (A)--V 1.17063 2.30166 86 (A)--V 1.20988 2.35313 87 (A)--V 1.23829 2.61162 88 (A)--V 1.26436 2.39549 89 (A)--V 1.30456 2.43646 90 (A)--V 1.37682 2.50581 91 (A)--V 1.42053 2.58508 92 (A)--V 1.42453 2.54255 93 (A)--V 1.46084 2.58814 94 (A)--V 1.46688 2.62968 95 (A)--V 1.49577 2.66672 96 (A)--V 1.51284 2.68119 97 (A)--V 1.66506 2.94935 98 (A)--V 1.76034 3.02443 99 (A)--V 1.79484 3.17445 100 (A)--V 1.83426 3.17229 101 (A)--V 1.85856 2.98925 102 (A)--V 1.87683 3.12884 103 (A)--V 1.89562 3.26825 104 (A)--V 1.92291 3.39160 105 (A)--V 1.92985 3.09495 106 (A)--V 1.93709 3.28668 107 (A)--V 2.01029 3.31837 108 (A)--V 2.05842 3.55534 109 (A)--V 2.09296 3.59851 110 (A)--V 2.12481 3.40243 111 (A)--V 2.16709 3.39866 112 (A)--V 2.18040 3.59678 113 (A)--V 2.22530 3.47780 114 (A)--V 2.24819 3.70713 115 (A)--V 2.24896 3.46442 116 (A)--V 2.29286 3.60435 117 (A)--V 2.32645 3.58235 118 (A)--V 2.33336 3.59585 119 (A)--V 2.34363 3.72140 120 (A)--V 2.35278 3.77676 121 (A)--V 2.43133 3.93198 122 (A)--V 2.48819 3.77559 123 (A)--V 2.60847 4.15485 124 (A)--V 2.62686 4.20527 125 (A)--V 2.66961 3.94355 126 (A)--V 2.74160 4.38611 127 (A)--V 2.77098 4.56013 128 (A)--V 2.78056 4.52445 129 (A)--V 2.79179 4.57328 130 (A)--V 2.95400 4.58197 131 (A)--V 3.09210 4.97243 132 (A)--V 3.41741 5.27444 133 (A)--V 4.09097 10.20034 134 (A)--V 4.11979 10.22367 135 (A)--V 4.12742 10.20705 136 (A)--V 4.24879 10.17223 137 (A)--V 4.26070 10.25792 138 (A)--V 4.36914 10.14080 139 (A)--V 4.43207 10.17968 140 (A)--V 4.73071 10.42837 Total kinetic energy from orbitals= 3.077723094184D+02 Exact polarizability: 103.427 0.000 92.526 -0.005 -0.014 39.598 Approx polarizability: 157.663 0.000 147.344 -0.009 -0.024 58.996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027299 -0.000019409 -0.000000307 2 1 -0.000009987 0.000016998 -0.000000093 3 6 -0.000044530 0.000006772 0.000000178 4 6 0.000044494 0.000006715 -0.000000353 5 6 -0.000027337 -0.000019285 -0.000000300 6 6 0.000044857 0.000039871 0.000000204 7 6 -0.000044482 0.000040573 0.000000586 8 1 0.000006339 -0.000002081 0.000000107 9 1 -0.000006244 -0.000002145 -0.000000076 10 1 0.000010126 0.000016794 0.000000108 11 6 0.000036208 -0.000062621 -0.000000053 12 1 -0.000015596 -0.000005160 0.000000000 13 1 0.000004912 0.000012427 0.000003337 14 1 0.000004718 0.000012687 -0.000003355 15 6 -0.000036938 -0.000061899 0.000000566 16 1 -0.000004267 0.000012688 0.000002991 17 1 0.000015467 -0.000005396 0.000000227 18 1 -0.000005039 0.000012470 -0.000003765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062621 RMS 0.000021992 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000027( 1) -0.000019( 19) 0.000000( 37) 2 H -0.000010( 2) 0.000017( 20) 0.000000( 38) 3 C -0.000045( 3) 0.000007( 21) 0.000000( 39) 4 C 0.000044( 4) 0.000007( 22) 0.000000( 40) 5 C -0.000027( 5) -0.000019( 23) 0.000000( 41) 6 C 0.000045( 6) 0.000040( 24) 0.000000( 42) 7 C -0.000044( 7) 0.000041( 25) 0.000001( 43) 8 H 0.000006( 8) -0.000002( 26) 0.000000( 44) 9 H -0.000006( 9) -0.000002( 27) 0.000000( 45) 10 H 0.000010( 10) 0.000017( 28) 0.000000( 46) 11 C 0.000036( 11) -0.000063( 29) 0.000000( 47) 12 H -0.000016( 12) -0.000005( 30) 0.000000( 48) 13 H 0.000005( 13) 0.000012( 31) 0.000003( 49) 14 H 0.000005( 14) 0.000013( 32) -0.000003( 50) 15 C -0.000037( 15) -0.000062( 33) 0.000001( 51) 16 H -0.000004( 16) 0.000013( 34) 0.000003( 52) 17 H 0.000015( 17) -0.000005( 35) 0.000000( 53) 18 H -0.000005( 18) 0.000012( 36) -0.000004( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000062621 RMS 0.000021992 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7130754616 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 344.7130754616 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) = -310.884676306 A.U. after 9 cycles Convg = 0.5804D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10545994D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 78.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18934 -10.18885 -10.18341 -10.18286 -10.18099 Alpha occ. eigenvalues -- -10.18099 -10.17663 -10.17662 -0.85052 -0.76928 Alpha occ. eigenvalues -- -0.75452 -0.69006 -0.66572 -0.58947 -0.56743 Alpha occ. eigenvalues -- -0.49462 -0.46227 -0.44283 -0.42536 -0.40740 Alpha occ. eigenvalues -- -0.39671 -0.39162 -0.37965 -0.37688 -0.34183 Alpha occ. eigenvalues -- -0.32994 -0.32879 -0.23900 -0.23043 Alpha virt. eigenvalues -- 0.00627 0.00968 0.09602 0.10527 0.13058 Alpha virt. eigenvalues -- 0.14604 0.15354 0.15680 0.16631 0.17866 Alpha virt. eigenvalues -- 0.18981 0.21796 0.23778 0.25530 0.25673 Alpha virt. eigenvalues -- 0.31795 0.33636 0.35511 0.36600 0.48165 Alpha virt. eigenvalues -- 0.50726 0.51776 0.52128 0.55692 0.56322 Alpha virt. eigenvalues -- 0.57222 0.57828 0.58411 0.60466 0.61766 Alpha virt. eigenvalues -- 0.62770 0.64413 0.67536 0.67847 0.68247 Alpha virt. eigenvalues -- 0.73965 0.74160 0.77986 0.78812 0.82854 Alpha virt. eigenvalues -- 0.83545 0.83817 0.85919 0.86127 0.90349 Alpha virt. eigenvalues -- 0.90856 0.92275 0.93841 0.95690 0.95803 Alpha virt. eigenvalues -- 0.98292 1.01973 1.04515 1.10641 1.11809 Alpha virt. eigenvalues -- 1.17105 1.20836 1.23907 1.26291 1.30558 Alpha virt. eigenvalues -- 1.37767 1.42111 1.42351 1.45921 1.46521 Alpha virt. eigenvalues -- 1.49371 1.51079 1.66783 1.76061 1.79497 Alpha virt. eigenvalues -- 1.83419 1.85966 1.87740 1.89434 1.92011 Alpha virt. eigenvalues -- 1.93136 1.93658 2.01120 2.05728 2.09184 Alpha virt. eigenvalues -- 2.12672 2.16681 2.17932 2.22732 2.24707 Alpha virt. eigenvalues -- 2.24904 2.29547 2.32541 2.33231 2.34663 Alpha virt. eigenvalues -- 2.35432 2.43245 2.48918 2.60676 2.62620 Alpha virt. eigenvalues -- 2.66826 2.74003 2.76964 2.77963 2.79007 Alpha virt. eigenvalues -- 2.95359 3.09119 3.41600 4.09024 4.11853 Alpha virt. eigenvalues -- 4.12599 4.25044 4.26256 4.36855 4.43147 Alpha virt. eigenvalues -- 4.73002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.981684 0.349134 0.517552 -0.026877 -0.062223 -0.012425 2 H 0.349134 0.617198 -0.048029 0.004678 0.000670 0.005341 3 C 0.517552 -0.048029 4.880136 0.551279 -0.026877 -0.042343 4 C -0.026877 0.004678 0.551279 4.880135 0.517552 -0.024522 5 C -0.062223 0.000670 -0.026877 0.517552 4.981684 0.533380 6 C -0.012425 0.005341 -0.042343 -0.024522 0.533380 4.702027 7 C 0.533380 -0.037718 -0.024522 -0.042343 -0.012426 0.541622 8 H -0.039513 -0.005541 0.352952 -0.044355 0.004407 0.001093 9 H 0.004407 -0.000204 -0.044355 0.352952 -0.039513 0.003642 10 H 0.000670 0.000020 0.004678 -0.048029 0.349134 -0.037718 11 C -0.068054 -0.011091 0.007982 -0.000023 0.009154 -0.070500 12 H -0.003822 0.007819 0.000154 0.000001 -0.000155 0.004032 13 H 0.000913 0.000147 -0.000189 0.000035 -0.000123 -0.005193 14 H 0.000913 0.000147 -0.000189 0.000035 -0.000123 -0.005191 15 C 0.009154 -0.000178 -0.000023 0.007982 -0.068054 0.353976 16 H -0.000123 -0.000001 0.000035 -0.000189 0.000912 -0.024901 17 H -0.000155 0.000003 0.000001 0.000154 -0.003822 -0.028312 18 H -0.000123 -0.000001 0.000035 -0.000189 0.000914 -0.024900 7 8 9 10 11 12 1 C 0.533380 -0.039513 0.004407 0.000670 -0.068054 -0.003822 2 H -0.037718 -0.005541 -0.000204 0.000020 -0.011091 0.007819 3 C -0.024522 0.352952 -0.044355 0.004678 0.007982 0.000154 4 C -0.042343 -0.044355 0.352952 -0.048029 -0.000023 0.000001 5 C -0.012426 0.004407 -0.039513 0.349134 0.009154 -0.000155 6 C 0.541622 0.001093 0.003642 -0.037718 -0.070500 0.004032 7 C 4.702027 0.003642 0.001093 0.005341 0.353976 -0.028312 8 H 0.003642 0.619830 -0.005582 -0.000204 -0.000202 -0.000012 9 H 0.001093 -0.005582 0.619830 -0.005541 0.000011 0.000000 10 H 0.005341 -0.000204 -0.005541 0.617197 -0.000178 0.000003 11 C 0.353976 -0.000202 0.000011 -0.000178 5.239973 0.363394 12 H -0.028312 -0.000012 0.000000 0.000003 0.363394 0.557992 13 H -0.024900 0.000003 0.000000 -0.000001 0.361666 -0.027666 14 H -0.024901 0.000003 0.000000 -0.000001 0.361665 -0.027666 15 C -0.070500 0.000011 -0.000202 -0.011091 -0.020400 0.000214 16 H -0.005190 0.000000 0.000003 0.000147 0.002286 -0.000001 17 H 0.004032 0.000000 -0.000012 0.007819 0.000214 -0.000004 18 H -0.005193 0.000000 0.000003 0.000147 0.002289 -0.000001 13 14 15 16 17 18 1 C 0.000913 0.000913 0.009154 -0.000123 -0.000155 -0.000123 2 H 0.000147 0.000147 -0.000178 -0.000001 0.000003 -0.000001 3 C -0.000189 -0.000189 -0.000023 0.000035 0.000001 0.000035 4 C 0.000035 0.000035 0.007982 -0.000189 0.000154 -0.000189 5 C -0.000123 -0.000123 -0.068054 0.000912 -0.003822 0.000914 6 C -0.005193 -0.005191 0.353976 -0.024901 -0.028312 -0.024900 7 C -0.024900 -0.024901 -0.070500 -0.005190 0.004032 -0.005193 8 H 0.000003 0.000003 0.000011 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000202 0.000003 -0.000012 0.000003 10 H -0.000001 -0.000001 -0.011091 0.000147 0.007819 0.000147 11 C 0.361666 0.361665 -0.020400 0.002286 0.000214 0.002289 12 H -0.027666 -0.027666 0.000214 -0.000001 -0.000004 -0.000001 13 H 0.560040 -0.034328 0.002288 0.003912 -0.000001 -0.001070 14 H -0.034328 0.560041 0.002287 -0.001069 -0.000001 0.003913 15 C 0.002288 0.002287 5.239973 0.361666 0.363394 0.361666 16 H 0.003912 -0.001069 0.361666 0.560040 -0.027666 -0.034328 17 H -0.000001 -0.000001 0.363394 -0.027666 0.557992 -0.027665 18 H -0.001070 0.003913 0.361666 -0.034328 -0.027665 0.560041 Mulliken atomic charges: 1 1 C -0.184493 2 H 0.117605 3 C -0.128276 4 C -0.128277 5 C -0.184493 6 C 0.130892 7 C 0.130893 8 H 0.113470 9 H 0.113470 10 H 0.117605 11 C -0.532163 12 H 0.154032 13 H 0.164467 14 H 0.164466 15 C -0.532163 16 H 0.164469 17 H 0.154032 18 H 0.164464 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066887 2 H 0.000000 3 C -0.014807 4 C -0.014807 5 C -0.066887 6 C 0.130892 7 C 0.130893 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.049198 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.049198 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040456 2 H 0.004298 3 C -0.023246 4 C -0.023245 5 C -0.040456 6 C 0.041666 7 C 0.041666 8 H -0.000063 9 H -0.000063 10 H 0.004299 11 C 0.075454 12 H -0.010392 13 H -0.023630 14 H -0.023632 15 C 0.075454 16 H -0.023635 17 H -0.010392 18 H -0.023627 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036157 2 H 0.000000 3 C -0.023309 4 C -0.023309 5 C -0.036158 6 C 0.041666 7 C 0.041666 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.017800 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.017800 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 954.6651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0436 Y= 0.0000 Z= 0.0000 Tot= 1.0436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.9176 YY= -44.9000 ZZ= -51.0898 XY= 0.0000 XZ= -0.0005 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0515 YY= 2.0691 ZZ= -4.1207 XY= 0.0000 XZ= -0.0005 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8669 YYY= 0.0000 ZZZ= 0.0011 XYY= 1.2573 XXY= 0.0000 XXZ= -0.0012 XZZ= -5.5263 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.4111 YYYY= -487.0297 ZZZZ= -66.0604 XXXY= 0.0000 XXXZ= 0.0256 YYYX= 0.0000 YYYZ= 0.0477 ZZZX= 0.0303 ZZZY= 0.0676 XXYY= -202.9701 XXZZ= -134.6535 YYZZ= -102.9719 XXYZ= 0.0195 YYXZ= 0.0088 ZZXY= 0.0000 N-N= 3.447130754616D+02 E-N=-1.408354442603D+03 KE= 3.077723087381D+02 Exact polarizability: 103.562 0.000 92.584 -0.005 -0.015 39.495 Approx polarizability: 157.857 0.000 147.408 -0.009 -0.024 58.868 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181253 0.000005164 0.000000323 2 1 -0.000083229 -0.000004795 0.000000083 3 6 -0.000104600 -0.000205122 -0.000000104 4 6 -0.000104052 0.000204994 0.000000343 5 6 0.000181007 -0.000004939 0.000000300 6 6 -0.000267097 -0.000331599 -0.000000132 7 6 -0.000267003 0.000331426 -0.000000655 8 1 0.000188440 0.000176483 -0.000000191 9 1 0.000188290 -0.000176359 0.000000087 10 1 -0.000083297 0.000004705 -0.000000119 11 6 -0.000094876 0.000060226 0.000000027 12 1 -0.000071033 -0.000057966 0.000000007 13 1 0.000125398 -0.000006085 0.000190660 14 1 0.000125597 -0.000006416 -0.000190637 15 6 -0.000094652 -0.000060108 -0.000000494 16 1 0.000125580 0.000006725 0.000190992 17 1 -0.000071057 0.000057909 -0.000000251 18 1 0.000125330 0.000005758 -0.000190240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331599 RMS 0.000131346 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7130754616 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 344.7130754616 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) = -310.883863500 A.U. after 9 cycles Convg = 0.5913D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10179183D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 78.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18897 -10.18848 -10.18446 -10.18445 -10.17813 Alpha occ. eigenvalues -- -10.17809 -10.17733 -10.17681 -0.84874 -0.76874 Alpha occ. eigenvalues -- -0.75511 -0.69196 -0.66756 -0.58777 -0.56552 Alpha occ. eigenvalues -- -0.49124 -0.46241 -0.44084 -0.43196 -0.40548 Alpha occ. eigenvalues -- -0.39979 -0.39592 -0.38568 -0.38023 -0.33953 Alpha occ. eigenvalues -- -0.32833 -0.32785 -0.23609 -0.22849 Alpha virt. eigenvalues -- 0.00858 0.01276 0.09066 0.10655 0.12975 Alpha virt. eigenvalues -- 0.13484 0.14968 0.15786 0.16496 0.18425 Alpha virt. eigenvalues -- 0.19065 0.21810 0.23459 0.24823 0.25321 Alpha virt. eigenvalues -- 0.32277 0.33773 0.35600 0.36740 0.47935 Alpha virt. eigenvalues -- 0.50486 0.51522 0.52101 0.55423 0.56514 Alpha virt. eigenvalues -- 0.57328 0.58118 0.58545 0.60831 0.62436 Alpha virt. eigenvalues -- 0.63166 0.64839 0.67266 0.67952 0.68317 Alpha virt. eigenvalues -- 0.73615 0.74450 0.77510 0.78193 0.82662 Alpha virt. eigenvalues -- 0.84105 0.84370 0.84972 0.86785 0.89729 Alpha virt. eigenvalues -- 0.90929 0.91946 0.92868 0.95303 0.96326 Alpha virt. eigenvalues -- 0.98652 1.01101 1.04613 1.11075 1.12184 Alpha virt. eigenvalues -- 1.17020 1.21143 1.23753 1.26578 1.30356 Alpha virt. eigenvalues -- 1.37590 1.41992 1.42555 1.46248 1.46854 Alpha virt. eigenvalues -- 1.49785 1.51487 1.66230 1.75997 1.79459 Alpha virt. eigenvalues -- 1.83441 1.85746 1.87629 1.89682 1.92572 Alpha virt. eigenvalues -- 1.92831 1.93763 2.00931 2.05957 2.09405 Alpha virt. eigenvalues -- 2.12283 2.16731 2.18149 2.22321 2.24736 Alpha virt. eigenvalues -- 2.25086 2.29024 2.32747 2.33445 2.34063 Alpha virt. eigenvalues -- 2.35128 2.43016 2.48720 2.61016 2.62753 Alpha virt. eigenvalues -- 2.67095 2.74317 2.77230 2.78149 2.79350 Alpha virt. eigenvalues -- 2.95441 3.09300 3.41881 4.09142 4.12123 Alpha virt. eigenvalues -- 4.12881 4.24712 4.25879 4.36977 4.43269 Alpha virt. eigenvalues -- 4.73140 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980148 0.350041 0.518081 -0.026797 -0.062819 -0.010098 2 H 0.350041 0.614226 -0.045743 0.004674 0.000664 0.005311 3 C 0.518081 -0.045743 4.870549 0.550840 -0.026797 -0.043314 4 C -0.026797 0.004674 0.550840 4.870549 0.518081 -0.023563 5 C -0.062819 0.000664 -0.026797 0.518081 4.980148 0.532023 6 C -0.010098 0.005311 -0.043314 -0.023563 0.532023 4.705086 7 C 0.532023 -0.039930 -0.023563 -0.043314 -0.010098 0.543599 8 H -0.038437 -0.005302 0.356410 -0.040918 0.004237 0.001103 9 H 0.004237 -0.000197 -0.040918 0.356410 -0.038437 0.003497 10 H 0.000664 0.000020 0.004674 -0.045743 0.350041 -0.039930 11 C -0.069363 -0.011627 0.008220 -0.000136 0.009512 -0.072525 12 H -0.003221 0.007919 0.000107 0.000004 -0.000154 0.003815 13 H 0.000848 0.000164 -0.000189 0.000038 -0.000124 -0.004913 14 H 0.000848 0.000164 -0.000189 0.000038 -0.000124 -0.004911 15 C 0.009512 -0.000179 -0.000136 0.008220 -0.069363 0.350481 16 H -0.000124 -0.000002 0.000038 -0.000189 0.000847 -0.025292 17 H -0.000154 0.000003 0.000004 0.000107 -0.003221 -0.027175 18 H -0.000124 -0.000002 0.000038 -0.000189 0.000849 -0.025291 7 8 9 10 11 12 1 C 0.532023 -0.038437 0.004237 0.000664 -0.069363 -0.003221 2 H -0.039930 -0.005302 -0.000197 0.000020 -0.011627 0.007919 3 C -0.023563 0.356410 -0.040918 0.004674 0.008220 0.000107 4 C -0.043314 -0.040918 0.356410 -0.045743 -0.000136 0.000004 5 C -0.010098 0.004237 -0.038437 0.350041 0.009512 -0.000154 6 C 0.543599 0.001103 0.003497 -0.039930 -0.072525 0.003815 7 C 4.705085 0.003497 0.001103 0.005311 0.350481 -0.027175 8 H 0.003497 0.590145 -0.005130 -0.000197 -0.000197 -0.000013 9 H 0.001103 -0.005130 0.590145 -0.005302 0.000010 0.000000 10 H 0.005311 -0.000197 -0.005302 0.614226 -0.000179 0.000003 11 C 0.350481 -0.000197 0.000010 -0.000179 5.253832 0.363004 12 H -0.027175 -0.000013 0.000000 0.000003 0.363004 0.558715 13 H -0.025291 0.000003 0.000000 -0.000002 0.358735 -0.028335 14 H -0.025292 0.000003 0.000000 -0.000002 0.358734 -0.028335 15 C -0.072525 0.000010 -0.000197 -0.011627 -0.022042 0.000217 16 H -0.004911 0.000000 0.000003 0.000164 0.002326 -0.000003 17 H 0.003815 0.000000 -0.000013 0.007919 0.000217 -0.000004 18 H -0.004914 0.000000 0.000003 0.000164 0.002328 -0.000003 13 14 15 16 17 18 1 C 0.000848 0.000848 0.009512 -0.000124 -0.000154 -0.000124 2 H 0.000164 0.000164 -0.000179 -0.000002 0.000003 -0.000002 3 C -0.000189 -0.000189 -0.000136 0.000038 0.000004 0.000038 4 C 0.000038 0.000038 0.008220 -0.000189 0.000107 -0.000189 5 C -0.000124 -0.000124 -0.069363 0.000847 -0.003221 0.000849 6 C -0.004913 -0.004911 0.350481 -0.025292 -0.027175 -0.025291 7 C -0.025291 -0.025292 -0.072525 -0.004911 0.003815 -0.004914 8 H 0.000003 0.000003 0.000010 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000197 0.000003 -0.000013 0.000003 10 H -0.000002 -0.000002 -0.011627 0.000164 0.007919 0.000164 11 C 0.358735 0.358734 -0.022042 0.002326 0.000217 0.002328 12 H -0.028335 -0.028335 0.000217 -0.000003 -0.000004 -0.000003 13 H 0.578828 -0.037337 0.002328 0.004081 -0.000003 -0.001112 14 H -0.037337 0.578824 0.002326 -0.001111 -0.000003 0.004083 15 C 0.002328 0.002326 5.253832 0.358735 0.363004 0.358735 16 H 0.004081 -0.001111 0.358735 0.578826 -0.028336 -0.037337 17 H -0.000003 -0.000003 0.363004 -0.028336 0.558715 -0.028334 18 H -0.001112 0.004083 0.358735 -0.037337 -0.028334 0.578826 Mulliken atomic charges: 1 1 C -0.185265 2 H 0.119794 3 C -0.128112 4 C -0.128112 5 C -0.185265 6 C 0.132098 7 C 0.132099 8 H 0.134787 9 H 0.134787 10 H 0.119794 11 C -0.531329 12 H 0.153460 13 H 0.152282 14 H 0.152285 15 C -0.531329 16 H 0.152286 17 H 0.153460 18 H 0.152281 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.065471 2 H 0.000000 3 C 0.006675 4 C 0.006674 5 C -0.065470 6 C 0.132098 7 C 0.132099 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.073302 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.073302 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040305 2 H 0.005569 3 C -0.019392 4 C -0.019391 5 C -0.040306 6 C 0.031853 7 C 0.031853 8 H 0.017695 9 H 0.017694 10 H 0.005569 11 C 0.092844 12 H -0.012090 13 H -0.038087 14 H -0.038086 15 C 0.092844 16 H -0.038092 17 H -0.012090 18 H -0.038082 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034736 2 H 0.000000 3 C -0.001697 4 C -0.001697 5 C -0.034736 6 C 0.031853 7 C 0.031853 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.004580 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.004580 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 954.5759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0500 Y= 0.0000 Z= 0.0000 Tot= 0.0500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6626 YY= -44.9266 ZZ= -51.1981 XY= 0.0000 XZ= -0.0006 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2665 YY= 2.0025 ZZ= -4.2690 XY= 0.0000 XZ= -0.0006 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.2413 YYY= 0.0000 ZZZ= 0.0009 XYY= 3.4314 XXY= 0.0000 XXZ= -0.0017 XZZ= -4.6228 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -699.2521 YYYY= -487.4164 ZZZZ= -66.4408 XXXY= 0.0000 XXXZ= 0.0249 YYYX= 0.0000 YYYZ= 0.0476 ZZZX= 0.0303 ZZZY= 0.0676 XXYY= -203.2384 XXZZ= -135.3628 YYZZ= -103.1775 XXYZ= 0.0193 YYXZ= 0.0086 ZZXY= 0.0000 N-N= 3.447130754616D+02 E-N=-1.408348930655D+03 KE= 3.077723245457D+02 Exact polarizability: 103.314 0.000 92.479 -0.005 -0.014 39.700 Approx polarizability: 157.528 0.000 147.296 -0.009 -0.024 59.128 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219924 0.000055524 0.000000289 2 1 0.000117608 -0.000013199 0.000000103 3 6 0.000121931 0.000121308 -0.000000251 4 6 0.000122482 -0.000121436 0.000000365 5 6 -0.000220173 -0.000055299 0.000000303 6 6 0.000325547 0.000388559 -0.000000265 7 6 0.000325641 -0.000388733 -0.000000525 8 1 -0.000159636 -0.000151294 -0.000000028 9 1 -0.000159787 0.000151419 0.000000066 10 1 0.000117541 0.000013109 -0.000000096 11 6 -0.000001183 0.000012376 0.000000080 12 1 0.000062623 0.000028913 -0.000000008 13 1 -0.000123719 0.000013053 -0.000208225 14 1 -0.000123393 0.000012999 0.000208239 15 6 -0.000000960 -0.000012259 -0.000000635 16 1 -0.000123501 -0.000012752 -0.000207869 17 1 0.000062599 -0.000028970 -0.000000202 18 1 -0.000123696 -0.000013317 0.000208660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388733 RMS 0.000139198 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7130754616 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 344.7130754616 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) = -310.884250441 A.U. after 9 cycles Convg = 0.5036D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10376021D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 9.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 78.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18970 -10.18813 -10.18398 -10.18130 -10.18072 Alpha occ. eigenvalues -- -10.17940 -10.17788 -10.17710 -0.84962 -0.76908 Alpha occ. eigenvalues -- -0.75468 -0.69116 -0.66655 -0.58864 -0.56645 Alpha occ. eigenvalues -- -0.49292 -0.46234 -0.44183 -0.42888 -0.40630 Alpha occ. eigenvalues -- -0.39638 -0.39546 -0.38409 -0.37719 -0.34069 Alpha occ. eigenvalues -- -0.32915 -0.32836 -0.23754 -0.22948 Alpha virt. eigenvalues -- 0.00745 0.01120 0.09439 0.10428 0.13057 Alpha virt. eigenvalues -- 0.14027 0.15147 0.15748 0.16721 0.18069 Alpha virt. eigenvalues -- 0.18956 0.21821 0.23585 0.25248 0.25466 Alpha virt. eigenvalues -- 0.32034 0.33694 0.35554 0.36679 0.48057 Alpha virt. eigenvalues -- 0.50581 0.51679 0.52107 0.55555 0.56433 Alpha virt. eigenvalues -- 0.57270 0.57971 0.58479 0.60643 0.62095 Alpha virt. eigenvalues -- 0.62975 0.64629 0.67395 0.67922 0.68247 Alpha virt. eigenvalues -- 0.73781 0.74309 0.77756 0.78508 0.82759 Alpha virt. eigenvalues -- 0.83618 0.84315 0.85434 0.86432 0.89947 Alpha virt. eigenvalues -- 0.91093 0.92003 0.93364 0.95531 0.96013 Alpha virt. eigenvalues -- 0.98468 1.01574 1.04552 1.10860 1.11997 Alpha virt. eigenvalues -- 1.17053 1.20998 1.23830 1.26435 1.30455 Alpha virt. eigenvalues -- 1.37675 1.42057 1.42453 1.46084 1.46686 Alpha virt. eigenvalues -- 1.49576 1.51285 1.66506 1.76032 1.79482 Alpha virt. eigenvalues -- 1.83423 1.85850 1.87677 1.89564 1.92289 Alpha virt. eigenvalues -- 1.92988 1.93712 2.01030 2.05842 2.09294 Alpha virt. eigenvalues -- 2.12477 2.16709 2.18038 2.22530 2.24817 Alpha virt. eigenvalues -- 2.24894 2.29286 2.32644 2.33336 2.34293 Alpha virt. eigenvalues -- 2.35348 2.43134 2.48820 2.60846 2.62685 Alpha virt. eigenvalues -- 2.66960 2.74160 2.77096 2.78055 2.79179 Alpha virt. eigenvalues -- 2.95400 3.09209 3.41741 4.09090 4.11977 Alpha virt. eigenvalues -- 4.12746 4.24842 4.26105 4.36913 4.43208 Alpha virt. eigenvalues -- 4.73070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985685 0.347492 0.517600 -0.026543 -0.062539 -0.011021 2 H 0.347492 0.631819 -0.048493 0.004801 0.000627 0.005492 3 C 0.517600 -0.048493 4.878180 0.550995 -0.027123 -0.042877 4 C -0.026543 0.004801 0.550995 4.872382 0.518142 -0.024367 5 C -0.062539 0.000627 -0.027123 0.518142 4.976159 0.532761 6 C -0.011021 0.005492 -0.042877 -0.024367 0.532761 4.703625 7 C 0.532716 -0.039828 -0.023697 -0.042784 -0.011479 0.542632 8 H -0.040551 -0.005623 0.353914 -0.042393 0.004381 0.001087 9 H 0.004261 -0.000201 -0.042801 0.355607 -0.037434 0.003500 10 H 0.000704 0.000020 0.004556 -0.045328 0.351443 -0.037845 11 C -0.069914 -0.011928 0.008214 -0.000116 0.009440 -0.071654 12 H -0.003747 0.008182 0.000111 0.000005 -0.000161 0.003949 13 H 0.000915 0.000158 -0.000186 0.000036 -0.000123 -0.005053 14 H 0.000915 0.000158 -0.000186 0.000036 -0.000123 -0.005052 15 C 0.009226 -0.000182 -0.000042 0.007989 -0.067519 0.352661 16 H -0.000124 -0.000001 0.000036 -0.000192 0.000847 -0.025389 17 H -0.000148 0.000003 0.000001 0.000148 -0.003316 -0.027702 18 H -0.000124 -0.000001 0.000036 -0.000192 0.000849 -0.025388 7 8 9 10 11 12 1 C 0.532716 -0.040551 0.004261 0.000704 -0.069914 -0.003747 2 H -0.039828 -0.005623 -0.000201 0.000020 -0.011928 0.008182 3 C -0.023697 0.353914 -0.042801 0.004556 0.008214 0.000111 4 C -0.042784 -0.042393 0.355607 -0.045328 -0.000116 0.000005 5 C -0.011479 0.004381 -0.037434 0.351443 0.009440 -0.000161 6 C 0.542632 0.001087 0.003500 -0.037845 -0.071654 0.003949 7 C 4.703207 0.003638 0.001109 0.005164 0.351916 -0.027764 8 H 0.003638 0.612952 -0.005351 -0.000199 -0.000202 -0.000013 9 H 0.001109 -0.005351 0.596704 -0.005223 0.000011 0.000000 10 H 0.005164 -0.000199 -0.005223 0.600094 -0.000175 0.000003 11 C 0.351916 -0.000202 0.000011 -0.000175 5.250451 0.360563 12 H -0.027764 -0.000013 0.000000 0.000003 0.360563 0.571693 13 H -0.024807 0.000003 0.000000 -0.000001 0.360299 -0.028743 14 H -0.024809 0.000003 0.000000 -0.000001 0.360297 -0.028743 15 C -0.071321 0.000011 -0.000197 -0.010813 -0.021208 0.000234 16 H -0.005056 0.000000 0.000003 0.000153 0.002231 0.000000 17 H 0.003897 0.000000 -0.000012 0.007564 0.000197 -0.000004 18 H -0.005059 0.000000 0.000003 0.000153 0.002233 0.000000 13 14 15 16 17 18 1 C 0.000915 0.000915 0.009226 -0.000124 -0.000148 -0.000124 2 H 0.000158 0.000158 -0.000182 -0.000001 0.000003 -0.000001 3 C -0.000186 -0.000186 -0.000042 0.000036 0.000001 0.000036 4 C 0.000036 0.000036 0.007989 -0.000192 0.000148 -0.000192 5 C -0.000123 -0.000123 -0.067519 0.000847 -0.003316 0.000849 6 C -0.005053 -0.005052 0.352661 -0.025389 -0.027702 -0.025388 7 C -0.024807 -0.024809 -0.071321 -0.005056 0.003897 -0.005059 8 H 0.000003 0.000003 0.000011 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000197 0.000003 -0.000012 0.000003 10 H -0.000001 -0.000001 -0.010813 0.000153 0.007564 0.000153 11 C 0.360299 0.360297 -0.021208 0.002231 0.000197 0.002233 12 H -0.028743 -0.028743 0.000234 0.000000 -0.000004 0.000000 13 H 0.569493 -0.035816 0.002385 0.003999 -0.000005 -0.001091 14 H -0.035816 0.569498 0.002383 -0.001091 -0.000005 0.004000 15 C 0.002385 0.002383 5.243132 0.360225 0.365596 0.360224 16 H 0.003999 -0.001091 0.360225 0.569175 -0.027262 -0.035811 17 H -0.000005 -0.000005 0.365596 -0.027262 0.545351 -0.027262 18 H -0.001091 0.004000 0.360224 -0.035811 -0.027262 0.569184 Mulliken atomic charges: 1 1 C -0.184803 2 H 0.107506 3 C -0.128238 4 C -0.128225 5 C -0.184832 6 C 0.130641 7 C 0.132324 8 H 0.118344 9 H 0.130022 10 H 0.129732 11 C -0.530656 12 H 0.144435 13 H 0.158539 14 H 0.158535 15 C -0.532783 16 H 0.158256 17 H 0.162958 18 H 0.158245 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077297 2 H 0.000000 3 C -0.009894 4 C 0.001798 5 C -0.055100 6 C 0.130641 7 C 0.132324 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.069148 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.053324 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.039658 2 H -0.003652 3 C -0.024652 4 C -0.018024 5 C -0.041058 6 C 0.041767 7 C 0.031735 8 H 0.004136 9 H 0.013580 10 H 0.013414 11 C 0.088793 12 H -0.018863 13 H -0.031756 14 H -0.031760 15 C 0.079484 16 H -0.029894 17 H -0.003701 18 H -0.029891 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043309 2 H 0.000000 3 C -0.020516 4 C -0.004444 5 C -0.027644 6 C 0.041767 7 C 0.031735 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.006414 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.015998 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 954.6205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5466 Y= -0.4444 Z= 0.0001 Tot= 0.7045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7867 YY= -44.9171 ZZ= -51.1435 XY= -0.0399 XZ= -0.0005 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1624 YY= 2.0320 ZZ= -4.1945 XY= -0.0399 XZ= -0.0005 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0580 YYY= -3.0883 ZZZ= 0.0011 XYY= 2.3462 XXY= -1.2956 XXZ= -0.0013 XZZ= -5.0755 YZZ= -0.2461 YYZ= 0.0006 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.2757 YYYY= -487.2807 ZZZZ= -66.2489 XXXY= -0.4603 XXXZ= 0.0258 YYYX= 0.7559 YYYZ= 0.0475 ZZZX= 0.0305 ZZZY= 0.0676 XXYY= -203.1032 XXZZ= -135.0029 YYZZ= -103.0759 XXYZ= 0.0194 YYXZ= 0.0085 ZZXY= -0.0354 N-N= 3.447130754616D+02 E-N=-1.408351627093D+03 KE= 3.077723100881D+02 Exact polarizability: 103.427 0.053 92.534 -0.005 -0.014 39.597 Approx polarizability: 157.672 0.067 147.357 -0.009 -0.024 58.997 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087651 -0.000186782 0.000000440 2 1 -0.000020946 0.000272552 -0.000000033 3 6 -0.000122033 -0.000017796 -0.000000111 4 6 0.000136681 0.000063987 0.000000396 5 6 0.000056330 -0.000241590 0.000000420 6 6 -0.000333942 0.000072346 -0.000000211 7 6 0.000401295 -0.000008649 -0.000000610 8 1 0.000146899 -0.000003740 -0.000000175 9 1 -0.000144468 -0.000026327 0.000000032 10 1 0.000055626 0.000256063 -0.000000239 11 6 -0.000156911 -0.000205007 0.000000094 12 1 0.000127849 0.000270916 -0.000000145 13 1 -0.000049561 -0.000059381 0.000044337 14 1 -0.000049404 -0.000059668 -0.000044208 15 6 0.000031506 -0.000259599 -0.000000511 16 1 0.000073553 -0.000068866 -0.000053519 17 1 -0.000137994 0.000271055 -0.000000395 18 1 0.000073170 -0.000069513 0.000054437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401295 RMS 0.000133740 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7130754616 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 344.7130754616 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) = -310.884250441 A.U. after 9 cycles Convg = 0.5041D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10376018D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 78.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18970 -10.18813 -10.18398 -10.18130 -10.18072 Alpha occ. eigenvalues -- -10.17940 -10.17788 -10.17710 -0.84962 -0.76908 Alpha occ. eigenvalues -- -0.75468 -0.69116 -0.66655 -0.58864 -0.56645 Alpha occ. eigenvalues -- -0.49292 -0.46234 -0.44183 -0.42888 -0.40630 Alpha occ. eigenvalues -- -0.39638 -0.39546 -0.38409 -0.37719 -0.34069 Alpha occ. eigenvalues -- -0.32915 -0.32836 -0.23754 -0.22948 Alpha virt. eigenvalues -- 0.00745 0.01120 0.09439 0.10428 0.13057 Alpha virt. eigenvalues -- 0.14027 0.15147 0.15748 0.16721 0.18069 Alpha virt. eigenvalues -- 0.18956 0.21821 0.23585 0.25248 0.25466 Alpha virt. eigenvalues -- 0.32034 0.33694 0.35554 0.36679 0.48057 Alpha virt. eigenvalues -- 0.50581 0.51679 0.52107 0.55555 0.56433 Alpha virt. eigenvalues -- 0.57270 0.57971 0.58479 0.60643 0.62095 Alpha virt. eigenvalues -- 0.62975 0.64629 0.67395 0.67922 0.68247 Alpha virt. eigenvalues -- 0.73781 0.74309 0.77756 0.78508 0.82759 Alpha virt. eigenvalues -- 0.83618 0.84315 0.85434 0.86432 0.89947 Alpha virt. eigenvalues -- 0.91093 0.92003 0.93364 0.95531 0.96013 Alpha virt. eigenvalues -- 0.98468 1.01574 1.04552 1.10860 1.11997 Alpha virt. eigenvalues -- 1.17053 1.20998 1.23830 1.26435 1.30455 Alpha virt. eigenvalues -- 1.37675 1.42057 1.42453 1.46084 1.46686 Alpha virt. eigenvalues -- 1.49576 1.51285 1.66506 1.76032 1.79482 Alpha virt. eigenvalues -- 1.83423 1.85850 1.87677 1.89564 1.92289 Alpha virt. eigenvalues -- 1.92988 1.93712 2.01030 2.05842 2.09294 Alpha virt. eigenvalues -- 2.12477 2.16709 2.18038 2.22530 2.24817 Alpha virt. eigenvalues -- 2.24894 2.29286 2.32644 2.33336 2.34293 Alpha virt. eigenvalues -- 2.35348 2.43134 2.48820 2.60846 2.62685 Alpha virt. eigenvalues -- 2.66960 2.74160 2.77096 2.78055 2.79179 Alpha virt. eigenvalues -- 2.95400 3.09209 3.41741 4.09090 4.11977 Alpha virt. eigenvalues -- 4.12746 4.24842 4.26105 4.36913 4.43208 Alpha virt. eigenvalues -- 4.73070 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976160 0.351443 0.518142 -0.027123 -0.062539 -0.011479 2 H 0.351443 0.600094 -0.045328 0.004556 0.000704 0.005165 3 C 0.518142 -0.045328 4.872382 0.550995 -0.026543 -0.042784 4 C -0.027123 0.004556 0.550995 4.878180 0.517600 -0.023697 5 C -0.062539 0.000704 -0.026543 0.517600 4.985684 0.532716 6 C -0.011479 0.005165 -0.042784 -0.023697 0.532716 4.703208 7 C 0.532761 -0.037845 -0.024367 -0.042877 -0.011022 0.542632 8 H -0.037434 -0.005223 0.355607 -0.042801 0.004261 0.001109 9 H 0.004381 -0.000199 -0.042393 0.353914 -0.040551 0.003638 10 H 0.000627 0.000020 0.004801 -0.048493 0.347492 -0.039828 11 C -0.067519 -0.010813 0.007989 -0.000042 0.009226 -0.071321 12 H -0.003316 0.007564 0.000148 0.000001 -0.000148 0.003897 13 H 0.000848 0.000153 -0.000192 0.000036 -0.000124 -0.005059 14 H 0.000848 0.000153 -0.000192 0.000036 -0.000124 -0.005056 15 C 0.009440 -0.000175 -0.000116 0.008214 -0.069914 0.351916 16 H -0.000123 -0.000001 0.000036 -0.000186 0.000914 -0.024809 17 H -0.000161 0.000003 0.000005 0.000111 -0.003747 -0.027764 18 H -0.000123 -0.000001 0.000036 -0.000186 0.000916 -0.024807 7 8 9 10 11 12 1 C 0.532761 -0.037434 0.004381 0.000627 -0.067519 -0.003316 2 H -0.037845 -0.005223 -0.000199 0.000020 -0.010813 0.007564 3 C -0.024367 0.355607 -0.042393 0.004801 0.007989 0.000148 4 C -0.042877 -0.042801 0.353914 -0.048493 -0.000042 0.000001 5 C -0.011022 0.004261 -0.040551 0.347492 0.009226 -0.000148 6 C 0.542632 0.001109 0.003638 -0.039828 -0.071321 0.003897 7 C 4.703625 0.003500 0.001087 0.005492 0.352661 -0.027702 8 H 0.003500 0.596704 -0.005351 -0.000201 -0.000197 -0.000012 9 H 0.001087 -0.005351 0.612953 -0.005623 0.000011 0.000000 10 H 0.005492 -0.000201 -0.005623 0.631819 -0.000182 0.000003 11 C 0.352661 -0.000197 0.000011 -0.000182 5.243132 0.365596 12 H -0.027702 -0.000012 0.000000 0.000003 0.365596 0.545351 13 H -0.025388 0.000003 0.000000 -0.000001 0.360224 -0.027262 14 H -0.025389 0.000003 0.000000 -0.000001 0.360225 -0.027261 15 C -0.071654 0.000011 -0.000202 -0.011928 -0.021208 0.000197 16 H -0.005051 0.000000 0.000003 0.000158 0.002383 -0.000005 17 H 0.003949 0.000000 -0.000013 0.008182 0.000234 -0.000004 18 H -0.005054 0.000000 0.000003 0.000158 0.002385 -0.000005 13 14 15 16 17 18 1 C 0.000848 0.000848 0.009440 -0.000123 -0.000161 -0.000123 2 H 0.000153 0.000153 -0.000175 -0.000001 0.000003 -0.000001 3 C -0.000192 -0.000192 -0.000116 0.000036 0.000005 0.000036 4 C 0.000036 0.000036 0.008214 -0.000186 0.000111 -0.000186 5 C -0.000124 -0.000124 -0.069914 0.000914 -0.003747 0.000916 6 C -0.005059 -0.005056 0.351916 -0.024809 -0.027764 -0.024807 7 C -0.025388 -0.025389 -0.071654 -0.005051 0.003949 -0.005054 8 H 0.000003 0.000003 0.000011 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000202 0.000003 -0.000013 0.000003 10 H -0.000001 -0.000001 -0.011928 0.000158 0.008182 0.000158 11 C 0.360224 0.360225 -0.021208 0.002383 0.000234 0.002385 12 H -0.027262 -0.027261 0.000197 -0.000005 -0.000004 -0.000005 13 H 0.569184 -0.035811 0.002233 0.003999 0.000000 -0.001091 14 H -0.035811 0.569176 0.002231 -0.001091 0.000000 0.004000 15 C 0.002233 0.002231 5.250451 0.360297 0.360563 0.360299 16 H 0.003999 -0.001091 0.360297 0.569500 -0.028744 -0.035816 17 H 0.000000 0.000000 0.360563 -0.028744 0.571693 -0.028742 18 H -0.001091 0.004000 0.360299 -0.035816 -0.028742 0.569491 Mulliken atomic charges: 1 1 C -0.184832 2 H 0.129732 3 C -0.128225 4 C -0.128238 5 C -0.184803 6 C 0.132324 7 C 0.130641 8 H 0.130022 9 H 0.118344 10 H 0.107506 11 C -0.532783 12 H 0.162958 13 H 0.158248 14 H 0.158253 15 C -0.530656 16 H 0.158536 17 H 0.144435 18 H 0.158538 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055100 2 H 0.000000 3 C 0.001798 4 C -0.009894 5 C -0.077297 6 C 0.132324 7 C 0.130641 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.053324 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.069148 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.041057 2 H 0.013414 3 C -0.018025 4 C -0.024652 5 C -0.039658 6 C 0.031735 7 C 0.041767 8 H 0.013580 9 H 0.004136 10 H -0.003652 11 C 0.079484 12 H -0.003701 13 H -0.029894 14 H -0.029891 15 C 0.088793 16 H -0.031765 17 H -0.018863 18 H -0.031751 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.027644 2 H 0.000000 3 C -0.004444 4 C -0.020516 5 C -0.043310 6 C 0.031735 7 C 0.041767 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.015998 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.006414 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 954.6205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5466 Y= 0.4444 Z= 0.0000 Tot= 0.7045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7867 YY= -44.9171 ZZ= -51.1435 XY= 0.0399 XZ= -0.0006 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1624 YY= 2.0320 ZZ= -4.1945 XY= 0.0399 XZ= -0.0006 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0580 YYY= 3.0883 ZZZ= 0.0009 XYY= 2.3462 XXY= 1.2956 XXZ= -0.0015 XZZ= -5.0755 YZZ= 0.2461 YYZ= -0.0007 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.2757 YYYY= -487.2807 ZZZZ= -66.2489 XXXY= 0.4604 XXXZ= 0.0248 YYYX= -0.7559 YYYZ= 0.0478 ZZZX= 0.0301 ZZZY= 0.0676 XXYY= -203.1032 XXZZ= -135.0029 YYZZ= -103.0759 XXYZ= 0.0193 YYXZ= 0.0089 ZZXY= 0.0354 N-N= 3.447130754616D+02 E-N=-1.408351627100D+03 KE= 3.077723100872D+02 Exact polarizability: 103.427 -0.053 92.534 -0.005 -0.014 39.597 Approx polarizability: 157.672 -0.067 147.357 -0.009 -0.024 58.997 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056579 0.000241816 0.000000178 2 1 0.000055694 -0.000256154 0.000000213 3 6 0.000136130 -0.000064116 -0.000000243 4 6 -0.000121484 0.000017669 0.000000308 5 6 -0.000087899 0.000187007 0.000000175 6 6 0.000401200 0.000008477 -0.000000192 7 6 -0.000333849 -0.000072521 -0.000000561 8 1 -0.000144317 0.000026452 -0.000000041 9 1 0.000146749 0.000003864 0.000000120 10 1 -0.000021013 -0.000272642 0.000000029 11 6 0.000031282 0.000259717 0.000000018 12 1 -0.000137970 -0.000271112 0.000000140 13 1 0.000073225 0.000069229 -0.000053991 14 1 0.000073584 0.000069133 0.000053900 15 6 -0.000156688 0.000205124 -0.000000630 16 1 -0.000049494 0.000059955 0.000044554 17 1 0.000127825 -0.000270973 -0.000000051 18 1 -0.000049555 0.000059076 -0.000043926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401200 RMS 0.000133738 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7130754616 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 344.7130754616 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) = -310.884155920 A.U. after 8 cycles Convg = 0.3930D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10370869D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 78.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18915 -10.18866 -10.18054 -10.18053 -10.18047 Alpha occ. eigenvalues -- -10.18000 -10.17944 -10.17936 -0.84959 -0.76898 Alpha occ. eigenvalues -- -0.75472 -0.69106 -0.66665 -0.58862 -0.56646 Alpha occ. eigenvalues -- -0.49288 -0.46228 -0.44180 -0.42861 -0.40630 Alpha occ. eigenvalues -- -0.39631 -0.39569 -0.38276 -0.37861 -0.34068 Alpha occ. eigenvalues -- -0.32920 -0.32841 -0.23754 -0.22948 Alpha virt. eigenvalues -- 0.00746 0.01122 0.09491 0.10457 0.13037 Alpha virt. eigenvalues -- 0.14049 0.15166 0.15732 0.16694 0.18123 Alpha virt. eigenvalues -- 0.18918 0.21766 0.23619 0.25246 0.25435 Alpha virt. eigenvalues -- 0.32036 0.33697 0.35553 0.36671 0.48059 Alpha virt. eigenvalues -- 0.50609 0.51651 0.52125 0.55562 0.56407 Alpha virt. eigenvalues -- 0.57279 0.57976 0.58478 0.60650 0.62097 Alpha virt. eigenvalues -- 0.62958 0.64633 0.67385 0.67936 0.68251 Alpha virt. eigenvalues -- 0.73791 0.74299 0.77749 0.78505 0.82758 Alpha virt. eigenvalues -- 0.83840 0.84101 0.85442 0.86438 0.90042 Alpha virt. eigenvalues -- 0.91019 0.92001 0.93351 0.95537 0.96004 Alpha virt. eigenvalues -- 0.98469 1.01552 1.04553 1.10861 1.11997 Alpha virt. eigenvalues -- 1.17063 1.20988 1.23829 1.26436 1.30456 Alpha virt. eigenvalues -- 1.37682 1.42052 1.42455 1.46084 1.46688 Alpha virt. eigenvalues -- 1.49577 1.51284 1.66506 1.76034 1.79484 Alpha virt. eigenvalues -- 1.83426 1.85856 1.87683 1.89561 1.92291 Alpha virt. eigenvalues -- 1.92984 1.93709 2.01029 2.05842 2.09295 Alpha virt. eigenvalues -- 2.12481 2.16708 2.18040 2.22529 2.24819 Alpha virt. eigenvalues -- 2.24896 2.29286 2.32644 2.33335 2.34363 Alpha virt. eigenvalues -- 2.35278 2.43133 2.48819 2.60847 2.62686 Alpha virt. eigenvalues -- 2.66961 2.74160 2.77097 2.78056 2.79179 Alpha virt. eigenvalues -- 2.95400 3.09209 3.41741 4.09096 4.11979 Alpha virt. eigenvalues -- 4.12742 4.24878 4.26070 4.36913 4.43207 Alpha virt. eigenvalues -- 4.73071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980799 0.349597 0.517882 -0.026838 -0.062530 -0.011259 2 H 0.349597 0.615708 -0.046885 0.004676 0.000667 0.005325 3 C 0.517882 -0.046885 4.875193 0.551059 -0.026838 -0.042828 4 C -0.026838 0.004676 0.551059 4.875194 0.517882 -0.024041 5 C -0.062530 0.000667 -0.026838 0.517882 4.980802 0.532759 6 C -0.011259 0.005325 -0.042828 -0.024041 0.532759 4.703321 7 C 0.532759 -0.038830 -0.024042 -0.042828 -0.011259 0.542683 8 H -0.038975 -0.005419 0.354794 -0.042606 0.004321 0.001099 9 H 0.004321 -0.000200 -0.042606 0.354794 -0.038976 0.003568 10 H 0.000667 0.000020 0.004676 -0.046886 0.349596 -0.038831 11 C -0.068707 -0.011357 0.008100 -0.000079 0.009332 -0.071485 12 H -0.003524 0.007866 0.000130 0.000003 -0.000155 0.003923 13 H 0.000813 0.000156 -0.000186 0.000035 -0.000123 -0.004858 14 H 0.000952 0.000155 -0.000192 0.000037 -0.000124 -0.005257 15 C 0.009332 -0.000179 -0.000079 0.008100 -0.068708 0.352352 16 H -0.000123 -0.000001 0.000035 -0.000186 0.000811 -0.024681 17 H -0.000155 0.000003 0.000003 0.000130 -0.003524 -0.027747 18 H -0.000124 -0.000001 0.000037 -0.000192 0.000954 -0.025514 7 8 9 10 11 12 1 C 0.532759 -0.038975 0.004321 0.000667 -0.068707 -0.003524 2 H -0.038830 -0.005419 -0.000200 0.000020 -0.011357 0.007866 3 C -0.024042 0.354794 -0.042606 0.004676 0.008100 0.000130 4 C -0.042828 -0.042606 0.354794 -0.046886 -0.000079 0.000003 5 C -0.011259 0.004321 -0.038976 0.349596 0.009332 -0.000155 6 C 0.542683 0.001099 0.003568 -0.038831 -0.071485 0.003923 7 C 4.703321 0.003568 0.001098 0.005325 0.352352 -0.027747 8 H 0.003568 0.604764 -0.005350 -0.000200 -0.000199 -0.000013 9 H 0.001098 -0.005350 0.604768 -0.005419 0.000011 0.000000 10 H 0.005325 -0.000200 -0.005419 0.615717 -0.000179 0.000003 11 C 0.352352 -0.000199 0.000011 -0.000179 5.246680 0.363217 12 H -0.027747 -0.000013 0.000000 0.000003 0.363217 0.558353 13 H -0.024680 0.000003 0.000000 -0.000001 0.361984 -0.027218 14 H -0.025515 0.000003 0.000000 -0.000001 0.358419 -0.028789 15 C -0.071485 0.000011 -0.000199 -0.011358 -0.021207 0.000215 16 H -0.004856 0.000000 0.000003 0.000156 0.002345 -0.000003 17 H 0.003923 0.000000 -0.000013 0.007866 0.000215 -0.000004 18 H -0.005259 0.000000 0.000003 0.000155 0.002268 -0.000002 13 14 15 16 17 18 1 C 0.000813 0.000952 0.009332 -0.000123 -0.000155 -0.000124 2 H 0.000156 0.000155 -0.000179 -0.000001 0.000003 -0.000001 3 C -0.000186 -0.000192 -0.000079 0.000035 0.000003 0.000037 4 C 0.000035 0.000037 0.008100 -0.000186 0.000130 -0.000192 5 C -0.000123 -0.000124 -0.068708 0.000811 -0.003524 0.000954 6 C -0.004858 -0.005257 0.352352 -0.024681 -0.027747 -0.025514 7 C -0.024680 -0.025515 -0.071485 -0.004856 0.003923 -0.005259 8 H 0.000003 0.000003 0.000011 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000199 0.000003 -0.000013 0.000003 10 H -0.000001 -0.000001 -0.011358 0.000156 0.007866 0.000155 11 C 0.361984 0.358419 -0.021207 0.002345 0.000215 0.002268 12 H -0.027218 -0.028789 0.000215 -0.000003 -0.000004 -0.000002 13 H 0.559126 -0.035805 0.002347 0.003941 -0.000003 -0.001091 14 H -0.035805 0.579716 0.002266 -0.001090 -0.000002 0.004053 15 C 0.002347 0.002266 5.246681 0.361983 0.363215 0.358420 16 H 0.003941 -0.001090 0.361983 0.559124 -0.027219 -0.035805 17 H -0.000003 -0.000002 0.363215 -0.027219 0.558363 -0.028789 18 H -0.001091 0.004053 0.358420 -0.035805 -0.028789 0.579715 Mulliken atomic charges: 1 1 C -0.184886 2 H 0.118700 3 C -0.128253 4 C -0.128253 5 C -0.184885 6 C 0.131471 7 C 0.131472 8 H 0.124202 9 H 0.124199 10 H 0.118694 11 C -0.531709 12 H 0.153744 13 H 0.165563 14 H 0.151173 15 C -0.531708 16 H 0.165567 17 H 0.153737 18 H 0.151172 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066186 2 H 0.000000 3 C -0.004051 4 C -0.004054 5 C -0.066192 6 C 0.131471 7 C 0.131472 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.061228 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.061232 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040395 2 H 0.004934 3 C -0.021352 4 C -0.021353 5 C -0.040395 6 C 0.036745 7 C 0.036747 8 H 0.008869 9 H 0.008866 10 H 0.004930 11 C 0.084156 12 H -0.011248 13 H -0.025138 14 H -0.036567 15 C 0.084157 16 H -0.025142 17 H -0.011254 18 H -0.036561 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035461 2 H 0.000000 3 C -0.012483 4 C -0.012487 5 C -0.035465 6 C 0.036745 7 C 0.036747 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.011203 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.011201 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 954.6181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5463 Y= 0.0001 Z= -0.1902 Tot= 0.5784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7873 YY= -44.9128 ZZ= -51.1440 XY= 0.0001 XZ= 0.1478 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1607 YY= 2.0352 ZZ= -4.1960 XY= 0.0001 XZ= 0.1478 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0639 YYY= 0.0006 ZZZ= -0.3244 XYY= 2.3464 XXY= 0.0001 XXZ= -0.7874 XZZ= -5.0739 YZZ= 0.0002 YYZ= -0.3762 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.2804 YYYY= -487.2201 ZZZZ= -66.2511 XXXY= 0.0005 XXXZ= 1.1744 YYYX= 0.0000 YYYZ= 0.0477 ZZZX= 0.4405 ZZZY= 0.0676 XXYY= -203.0946 XXZZ= -135.0067 YYZZ= -103.0746 XXYZ= 0.0194 YYXZ= 0.3693 ZZXY= 0.0000 N-N= 3.447130754616D+02 E-N=-1.408351830461D+03 KE= 3.077722834358D+02 Exact polarizability: 103.424 0.000 92.527 -0.108 -0.014 39.597 Approx polarizability: 157.665 0.000 147.344 -0.118 -0.024 58.997 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019155 0.000028142 0.000243041 2 1 0.000016930 -0.000009593 -0.000191747 3 6 0.000006749 -0.000044485 0.000210873 4 6 0.000007252 0.000044494 0.000211408 5 6 -0.000019438 -0.000027699 0.000243040 6 6 0.000039949 0.000045226 0.000055794 7 6 0.000039882 -0.000045361 0.000055411 8 1 -0.000001544 0.000006639 -0.000209238 9 1 -0.000001613 -0.000006631 -0.000209053 10 1 0.000016839 0.000009234 -0.000191945 11 6 -0.000056569 0.000039517 -0.000197687 12 1 -0.000005771 -0.000015430 -0.000140403 13 1 0.000158164 0.000111298 0.000103268 14 1 -0.000138792 -0.000103104 0.000126071 15 6 -0.000056423 -0.000039371 -0.000198300 16 1 0.000158334 -0.000110691 0.000103761 17 1 -0.000005689 0.000015066 -0.000140625 18 1 -0.000139106 0.000102748 0.000126329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243041 RMS 0.000114244 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. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7130754616 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 140 RedAO= T NBF= 140 NBsUse= 140 1.00D-06 NBFU= 140 The nuclear repulsion energy is now 344.7130754616 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) = -310.884155952 A.U. after 8 cycles Convg = 0.3927D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 140 NOA= 29 NOB= 29 NVA= 111 NVB= 111 **** Warning!!: The largest alpha MO coefficient is 0.10370921D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 78.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18915 -10.18866 -10.18054 -10.18053 -10.18047 Alpha occ. eigenvalues -- -10.18000 -10.17944 -10.17936 -0.84959 -0.76898 Alpha occ. eigenvalues -- -0.75472 -0.69106 -0.66665 -0.58862 -0.56646 Alpha occ. eigenvalues -- -0.49288 -0.46228 -0.44180 -0.42861 -0.40630 Alpha occ. eigenvalues -- -0.39631 -0.39569 -0.38276 -0.37861 -0.34068 Alpha occ. eigenvalues -- -0.32920 -0.32841 -0.23754 -0.22948 Alpha virt. eigenvalues -- 0.00746 0.01122 0.09491 0.10457 0.13037 Alpha virt. eigenvalues -- 0.14049 0.15166 0.15732 0.16694 0.18123 Alpha virt. eigenvalues -- 0.18918 0.21766 0.23619 0.25246 0.25435 Alpha virt. eigenvalues -- 0.32036 0.33697 0.35553 0.36671 0.48059 Alpha virt. eigenvalues -- 0.50609 0.51651 0.52125 0.55562 0.56407 Alpha virt. eigenvalues -- 0.57279 0.57976 0.58478 0.60650 0.62097 Alpha virt. eigenvalues -- 0.62958 0.64633 0.67385 0.67936 0.68251 Alpha virt. eigenvalues -- 0.73792 0.74299 0.77749 0.78505 0.82758 Alpha virt. eigenvalues -- 0.83840 0.84101 0.85442 0.86438 0.90042 Alpha virt. eigenvalues -- 0.91019 0.92001 0.93351 0.95537 0.96004 Alpha virt. eigenvalues -- 0.98469 1.01552 1.04553 1.10861 1.11997 Alpha virt. eigenvalues -- 1.17063 1.20988 1.23829 1.26436 1.30456 Alpha virt. eigenvalues -- 1.37682 1.42052 1.42455 1.46084 1.46688 Alpha virt. eigenvalues -- 1.49577 1.51284 1.66506 1.76034 1.79484 Alpha virt. eigenvalues -- 1.83426 1.85856 1.87683 1.89561 1.92291 Alpha virt. eigenvalues -- 1.92984 1.93709 2.01029 2.05842 2.09295 Alpha virt. eigenvalues -- 2.12481 2.16708 2.18040 2.22529 2.24819 Alpha virt. eigenvalues -- 2.24896 2.29286 2.32644 2.33335 2.34363 Alpha virt. eigenvalues -- 2.35278 2.43133 2.48819 2.60847 2.62686 Alpha virt. eigenvalues -- 2.66961 2.74160 2.77097 2.78056 2.79179 Alpha virt. eigenvalues -- 2.95400 3.09209 3.41741 4.09096 4.11979 Alpha virt. eigenvalues -- 4.12742 4.24878 4.26070 4.36913 4.43207 Alpha virt. eigenvalues -- 4.73071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.980803 0.349596 0.517881 -0.026838 -0.062530 -0.011259 2 H 0.349596 0.615717 -0.046886 0.004676 0.000667 0.005325 3 C 0.517881 -0.046886 4.875195 0.551059 -0.026838 -0.042828 4 C -0.026838 0.004676 0.551059 4.875193 0.517882 -0.024042 5 C -0.062530 0.000667 -0.026838 0.517882 4.980799 0.532759 6 C -0.011259 0.005325 -0.042828 -0.024042 0.532759 4.703321 7 C 0.532759 -0.038830 -0.024042 -0.042828 -0.011259 0.542683 8 H -0.038976 -0.005419 0.354793 -0.042606 0.004321 0.001098 9 H 0.004321 -0.000200 -0.042607 0.354794 -0.038975 0.003568 10 H 0.000667 0.000020 0.004676 -0.046886 0.349597 -0.038830 11 C -0.068708 -0.011358 0.008100 -0.000079 0.009332 -0.071485 12 H -0.003524 0.007866 0.000130 0.000003 -0.000155 0.003923 13 H 0.000953 0.000155 -0.000192 0.000037 -0.000124 -0.005259 14 H 0.000812 0.000156 -0.000186 0.000035 -0.000123 -0.004856 15 C 0.009332 -0.000179 -0.000079 0.008099 -0.068707 0.352352 16 H -0.000124 -0.000001 0.000037 -0.000192 0.000951 -0.025515 17 H -0.000155 0.000003 0.000003 0.000130 -0.003524 -0.027747 18 H -0.000123 -0.000001 0.000035 -0.000186 0.000813 -0.024680 7 8 9 10 11 12 1 C 0.532759 -0.038976 0.004321 0.000667 -0.068708 -0.003524 2 H -0.038830 -0.005419 -0.000200 0.000020 -0.011358 0.007866 3 C -0.024042 0.354793 -0.042607 0.004676 0.008100 0.000130 4 C -0.042828 -0.042606 0.354794 -0.046886 -0.000079 0.000003 5 C -0.011259 0.004321 -0.038975 0.349597 0.009332 -0.000155 6 C 0.542683 0.001098 0.003568 -0.038830 -0.071485 0.003923 7 C 4.703320 0.003568 0.001099 0.005325 0.352352 -0.027747 8 H 0.003568 0.604771 -0.005351 -0.000200 -0.000199 -0.000013 9 H 0.001099 -0.005351 0.604767 -0.005419 0.000011 0.000000 10 H 0.005325 -0.000200 -0.005419 0.615708 -0.000179 0.000003 11 C 0.352352 -0.000199 0.000011 -0.000179 5.246681 0.363216 12 H -0.027747 -0.000013 0.000000 0.000003 0.363216 0.558361 13 H -0.025514 0.000003 0.000000 -0.000001 0.358421 -0.028790 14 H -0.024681 0.000003 0.000000 -0.000001 0.361983 -0.027218 15 C -0.071484 0.000011 -0.000199 -0.011357 -0.021207 0.000215 16 H -0.005256 0.000000 0.000003 0.000155 0.002266 -0.000002 17 H 0.003923 0.000000 -0.000013 0.007866 0.000215 -0.000004 18 H -0.004859 0.000000 0.000003 0.000156 0.002347 -0.000003 13 14 15 16 17 18 1 C 0.000953 0.000812 0.009332 -0.000124 -0.000155 -0.000123 2 H 0.000155 0.000156 -0.000179 -0.000001 0.000003 -0.000001 3 C -0.000192 -0.000186 -0.000079 0.000037 0.000003 0.000035 4 C 0.000037 0.000035 0.008099 -0.000192 0.000130 -0.000186 5 C -0.000124 -0.000123 -0.068707 0.000951 -0.003524 0.000813 6 C -0.005259 -0.004856 0.352352 -0.025515 -0.027747 -0.024680 7 C -0.025514 -0.024681 -0.071484 -0.005256 0.003923 -0.004859 8 H 0.000003 0.000003 0.000011 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000199 0.000003 -0.000013 0.000003 10 H -0.000001 -0.000001 -0.011357 0.000155 0.007866 0.000156 11 C 0.358421 0.361983 -0.021207 0.002266 0.000215 0.002347 12 H -0.028790 -0.027218 0.000215 -0.000002 -0.000004 -0.000003 13 H 0.579716 -0.035805 0.002268 0.004051 -0.000002 -0.001091 14 H -0.035805 0.559123 0.002345 -0.001090 -0.000003 0.003942 15 C 0.002268 0.002345 5.246679 0.358420 0.363218 0.361983 16 H 0.004051 -0.001090 0.358420 0.579716 -0.028789 -0.035805 17 H -0.000002 -0.000003 0.363218 -0.028789 0.558350 -0.027218 18 H -0.001091 0.003942 0.361983 -0.035805 -0.027218 0.559125 Mulliken atomic charges: 1 1 C -0.184886 2 H 0.118693 3 C -0.128253 4 C -0.128253 5 C -0.184885 6 C 0.131472 7 C 0.131472 8 H 0.124197 9 H 0.124200 10 H 0.118699 11 C -0.531708 12 H 0.153739 13 H 0.151174 14 H 0.165566 15 C -0.531709 16 H 0.151175 17 H 0.153746 18 H 0.165562 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066192 2 H 0.000000 3 C -0.004056 4 C -0.004053 5 C -0.066186 6 C 0.131472 7 C 0.131472 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.061230 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.061226 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040395 2 H 0.004929 3 C -0.021354 4 C -0.021352 5 C -0.040395 6 C 0.036748 7 C 0.036745 8 H 0.008865 9 H 0.008867 10 H 0.004934 11 C 0.084157 12 H -0.011252 13 H -0.036565 14 H -0.025137 15 C 0.084155 16 H -0.036571 17 H -0.011247 18 H -0.025133 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035465 2 H 0.000000 3 C -0.012489 4 C -0.012485 5 C -0.035461 6 C 0.036748 7 C 0.036745 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.011202 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.011205 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 954.6181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5463 Y= -0.0001 Z= 0.1902 Tot= 0.5785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7874 YY= -44.9128 ZZ= -51.1440 XY= -0.0001 XZ= -0.1489 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1607 YY= 2.0353 ZZ= -4.1959 XY= -0.0001 XZ= -0.1489 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0635 YYY= -0.0006 ZZZ= 0.3264 XYY= 2.3463 XXY= -0.0001 XXZ= 0.7846 XZZ= -5.0742 YZZ= -0.0002 YYZ= 0.3761 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -701.2814 YYYY= -487.2198 ZZZZ= -66.2509 XXXY= -0.0005 XXXZ= -1.1238 YYYX= -0.0001 YYYZ= 0.0477 ZZZX= -0.3799 ZZZY= 0.0676 XXYY= -203.0948 XXZZ= -135.0065 YYZZ= -103.0745 XXYZ= 0.0194 YYXZ= -0.3519 ZZXY= 0.0000 N-N= 3.447130754616D+02 E-N=-1.408351829172D+03 KE= 3.077722834398D+02 Exact polarizability: 103.424 0.000 92.527 0.097 -0.014 39.597 Approx polarizability: 157.665 0.000 147.344 0.101 -0.024 58.997 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019205 0.000027923 -0.000242433 2 1 0.000016926 -0.000009325 0.000191930 3 6 0.000006643 -0.000044649 -0.000211234 4 6 0.000007237 0.000044382 -0.000210700 5 6 -0.000019418 -0.000027914 -0.000242434 6 6 0.000039742 0.000045137 -0.000056199 7 6 0.000039995 -0.000045352 -0.000056583 8 1 -0.000001392 0.000006785 0.000209021 9 1 -0.000001624 -0.000006545 0.000209206 10 1 0.000016882 0.000009504 0.000191732 11 6 -0.000056612 0.000039494 0.000197786 12 1 -0.000005675 -0.000015181 0.000140400 13 1 -0.000139077 -0.000103020 -0.000125889 14 1 0.000158398 0.000110993 -0.000103408 15 6 -0.000056310 -0.000039405 0.000197172 16 1 -0.000138848 0.000103358 -0.000125695 17 1 -0.000005805 0.000015432 0.000140178 18 1 0.000158142 -0.000111619 -0.000102849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242434 RMS 0.000114143 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= 2 Difference= 2.7428523954D-04 Isotropic polarizability= 78.52 Bohr**3. 1 2 3 1 0.103428D+03 2 -0.439647D-05 0.925262D+02 3 -0.545634D-02 -0.146258D-01 0.395968D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.8950860820D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 13 D= 2.8217368403D-03 Max difference in off-diagonal hyperpolarizabilities= 7.2544246144D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.656394D+02 K= 2 block: 1 2 1 0.274247D-04 2 0.278226D+02 -0.206102D-04 K= 3 block: 1 2 3 1 -0.136375D-01 2 -0.263281D-01 0.394829D-02 3 -0.541754D+02 0.840599D-05 0.419308D-02 Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0008 -0.0003 4.3112 16.6980 17.7765 Low frequencies --- 139.2140 169.3988 178.2294 Diagonal vibrational polarizability: 0.7401771 0.6877038 4.5518545 Diagonal vibrational hyperpolarizability: -4.3995437 -0.0000144 -0.0100703 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 -- 139.2137 169.3987 178.2204 Red. masses -- 1.0888 1.0769 2.5214 Frc consts -- 0.0124 0.0182 0.0472 IR Inten -- 0.0000 0.7169 0.0000 Raman Activ -- 0.0771 0.0093 3.1853 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 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.16 2 1 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.26 3 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.12 4 6 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.12 5 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.16 6 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 8 1 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.24 9 1 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.24 10 1 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.26 11 6 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.17 12 1 0.00 0.00 -0.31 0.00 0.00 -0.37 0.00 0.00 -0.43 13 1 -0.21 -0.27 0.28 -0.21 -0.28 0.23 0.02 -0.21 -0.12 14 1 0.21 0.27 0.28 0.21 0.28 0.23 -0.02 0.21 -0.12 15 6 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.17 16 1 0.21 -0.27 -0.28 -0.21 0.28 0.23 -0.02 -0.21 0.12 17 1 0.00 0.00 0.31 0.00 0.00 -0.37 0.00 0.00 0.43 18 1 -0.21 0.27 -0.28 0.21 -0.28 0.23 0.02 0.21 0.12 4 5 6 A A A Frequencies -- 259.5691 300.2324 411.8127 Red. masses -- 2.5717 2.5167 2.6678 Frc consts -- 0.1021 0.1337 0.2666 IR Inten -- 3.2123 0.0874 0.0628 Raman Activ -- 4.0541 0.2870 0.0249 Depolar (P) -- 0.7500 0.1339 0.7500 Depolar (U) -- 0.8571 0.2362 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 -0.03 -0.03 0.00 -0.10 -0.05 0.00 2 1 0.00 0.00 0.11 -0.02 -0.03 0.00 -0.25 -0.05 0.00 3 6 0.00 0.00 -0.12 -0.02 0.00 0.00 -0.04 0.10 0.00 4 6 0.00 0.00 -0.12 -0.02 0.00 0.00 0.04 0.10 0.00 5 6 0.00 0.00 0.12 -0.03 0.03 0.00 0.10 -0.05 0.00 6 6 0.00 0.00 0.18 -0.05 -0.01 0.00 0.01 -0.16 0.00 7 6 0.00 0.00 0.18 -0.05 0.01 0.00 -0.01 -0.16 0.00 8 1 0.00 0.00 -0.31 -0.03 0.01 0.00 -0.09 0.19 0.00 9 1 0.00 0.00 -0.31 -0.03 -0.01 0.00 0.09 0.19 0.00 10 1 0.00 0.00 0.11 -0.02 0.03 0.00 0.25 -0.05 0.00 11 6 0.00 0.00 -0.11 0.08 0.24 0.00 0.14 0.06 0.00 12 1 0.00 0.00 -0.40 0.32 0.20 0.00 0.44 0.01 0.00 13 1 0.10 -0.24 -0.11 0.03 0.38 0.00 0.08 0.24 0.00 14 1 -0.10 0.24 -0.11 0.03 0.38 0.00 0.08 0.24 0.00 15 6 0.00 0.00 -0.11 0.08 -0.24 0.00 -0.14 0.06 0.00 16 1 0.10 0.24 -0.11 0.03 -0.38 0.00 -0.08 0.24 0.00 17 1 0.00 0.00 -0.40 0.32 -0.20 0.00 -0.44 0.01 0.00 18 1 -0.10 -0.24 -0.11 0.03 -0.38 0.00 -0.08 0.24 0.00 7 8 9 A A A Frequencies -- 451.3621 510.5474 522.1737 Red. masses -- 2.9026 4.6055 3.1984 Frc consts -- 0.3484 0.7073 0.5138 IR Inten -- 2.3744 0.9676 0.0000 Raman Activ -- 0.0922 5.4677 0.0016 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 0.00 0.00 0.21 0.14 0.10 0.00 0.00 0.00 -0.10 2 1 0.00 0.00 0.57 0.00 0.10 0.00 0.00 0.00 -0.09 3 6 0.00 0.00 -0.09 0.14 0.14 0.00 0.00 0.00 0.22 4 6 0.00 0.00 -0.09 -0.14 0.14 0.00 0.00 0.00 -0.22 5 6 0.00 0.00 0.21 -0.14 0.10 0.00 0.00 0.00 0.10 6 6 0.00 0.00 -0.19 -0.17 -0.02 0.00 0.00 0.00 0.21 7 6 0.00 0.00 -0.19 0.17 -0.02 0.00 0.00 0.00 -0.21 8 1 0.00 0.00 -0.12 0.21 0.01 0.00 0.00 0.00 0.47 9 1 0.00 0.00 -0.12 -0.21 0.01 0.00 0.00 0.00 -0.47 10 1 0.00 0.00 0.57 0.00 0.10 0.00 0.00 0.00 0.09 11 6 0.00 0.00 0.01 0.20 -0.16 0.00 0.00 0.00 0.01 12 1 0.00 0.00 0.09 0.02 -0.13 0.00 0.00 0.00 0.17 13 1 -0.14 0.09 0.08 0.24 -0.28 0.00 -0.20 0.15 0.11 14 1 0.14 -0.09 0.08 0.24 -0.28 0.00 0.20 -0.15 0.11 15 6 0.00 0.00 0.01 -0.20 -0.16 0.00 0.00 0.00 -0.01 16 1 -0.14 -0.09 0.08 -0.24 -0.28 0.00 0.20 0.15 -0.11 17 1 0.00 0.00 0.09 -0.02 -0.13 0.00 0.00 0.00 -0.17 18 1 0.14 0.09 0.08 -0.24 -0.28 0.00 -0.20 -0.15 -0.11 10 11 12 A A A Frequencies -- 591.8004 726.9309 750.3306 Red. masses -- 5.5097 3.4897 4.3114 Frc consts -- 1.1369 1.0865 1.4301 IR Inten -- 0.4936 0.0000 0.0258 Raman Activ -- 8.2736 0.0003 19.0555 Depolar (P) -- 0.3540 0.7494 0.1121 Depolar (U) -- 0.5229 0.8567 0.2015 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.23 0.00 0.00 0.00 0.16 0.11 0.27 0.00 2 1 0.13 -0.22 0.00 0.00 0.00 0.41 0.21 0.28 0.00 3 6 0.28 -0.01 0.00 0.00 0.00 -0.17 0.02 0.02 0.00 4 6 0.28 0.01 0.00 0.00 0.00 0.17 0.02 -0.02 0.00 5 6 0.09 0.23 0.00 0.00 0.00 -0.16 0.11 -0.27 0.00 6 6 -0.12 0.00 0.00 0.00 0.00 0.24 0.07 -0.11 0.00 7 6 -0.12 0.00 0.00 0.00 0.00 -0.24 0.07 0.11 0.00 8 1 0.16 0.19 0.00 0.00 0.00 -0.20 0.14 -0.17 0.00 9 1 0.16 -0.19 0.00 0.00 0.00 0.20 0.14 0.17 0.00 10 1 0.13 0.22 0.00 0.00 0.00 -0.41 0.21 -0.28 0.00 11 6 -0.22 0.07 0.00 0.00 0.00 -0.04 -0.17 0.13 0.00 12 1 -0.27 0.08 0.00 0.00 0.00 0.11 -0.32 0.16 0.00 13 1 -0.21 0.04 0.00 -0.24 0.14 0.09 -0.15 0.06 0.00 14 1 -0.21 0.04 0.00 0.24 -0.14 0.09 -0.15 0.06 0.00 15 6 -0.22 -0.07 0.00 0.00 0.00 0.04 -0.17 -0.13 0.00 16 1 -0.21 -0.04 0.00 0.24 0.14 -0.09 -0.15 -0.06 0.00 17 1 -0.27 -0.08 0.00 0.00 0.00 -0.11 -0.32 -0.16 0.00 18 1 -0.21 -0.04 0.00 -0.24 -0.14 -0.09 -0.15 -0.06 0.00 13 14 15 A A A Frequencies -- 761.9800 837.3104 880.0196 Red. masses -- 1.1667 4.2520 1.2765 Frc consts -- 0.3991 1.7564 0.5824 IR Inten -- 39.5610 0.1505 0.0000 Raman Activ -- 1.6280 0.0250 5.0625 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 0.00 0.00 0.04 0.10 -0.10 0.00 0.00 0.00 -0.09 2 1 0.00 0.00 -0.37 -0.11 -0.10 0.00 0.00 0.00 0.58 3 6 0.00 0.00 0.07 0.26 0.13 0.00 0.00 0.00 -0.06 4 6 0.00 0.00 0.07 -0.26 0.13 0.00 0.00 0.00 0.06 5 6 0.00 0.00 0.04 -0.10 -0.10 0.00 0.00 0.00 0.09 6 6 0.00 0.00 -0.03 0.01 -0.11 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 -0.03 -0.01 -0.11 0.00 0.00 0.00 0.01 8 1 0.00 0.00 -0.58 0.37 -0.06 0.00 0.00 0.00 0.37 9 1 0.00 0.00 -0.58 -0.37 -0.06 0.00 0.00 0.00 -0.37 10 1 0.00 0.00 -0.37 0.11 -0.10 0.00 0.00 0.00 -0.58 11 6 0.00 0.00 -0.01 -0.17 0.06 0.00 0.00 0.00 0.01 12 1 0.00 0.00 0.05 0.03 0.02 0.00 0.00 0.00 -0.05 13 1 -0.07 0.04 0.03 -0.22 0.21 -0.01 0.07 -0.04 -0.03 14 1 0.07 -0.04 0.03 -0.22 0.21 0.01 -0.07 0.04 -0.03 15 6 0.00 0.00 -0.01 0.17 0.06 0.00 0.00 0.00 -0.01 16 1 -0.07 -0.04 0.03 0.22 0.21 0.01 -0.07 -0.04 0.03 17 1 0.00 0.00 0.05 -0.03 0.02 0.00 0.00 0.00 0.05 18 1 0.07 0.04 0.03 0.22 0.21 -0.01 0.07 0.04 0.03 16 17 18 A A A Frequencies -- 937.0848 980.9980 1017.5545 Red. masses -- 1.3240 1.2536 1.4496 Frc consts -- 0.6850 0.7108 0.8843 IR Inten -- 0.2565 0.0000 5.2082 Raman Activ -- 1.3323 0.1585 8.1756 Depolar (P) -- 0.7500 0.7500 0.2572 Depolar (U) -- 0.8571 0.8571 0.4092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.05 0.01 0.05 0.00 2 1 0.00 0.00 -0.55 0.00 0.00 -0.38 -0.06 0.06 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 -0.09 0.04 0.04 0.00 4 6 0.00 0.00 -0.07 0.00 0.00 0.09 0.04 -0.04 0.00 5 6 0.00 0.00 0.10 0.00 0.00 -0.05 0.01 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.05 0.00 8 1 0.00 0.00 0.39 0.00 0.00 0.59 0.05 0.04 0.00 9 1 0.00 0.00 0.39 0.00 0.00 -0.59 0.05 -0.04 0.00 10 1 0.00 0.00 -0.55 0.00 0.00 0.38 -0.06 -0.06 0.00 11 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.05 -0.09 0.00 12 1 0.00 0.00 0.06 0.00 0.00 0.02 0.48 -0.18 0.00 13 1 -0.09 0.05 0.03 -0.01 0.00 0.01 -0.13 0.29 -0.04 14 1 0.09 -0.05 0.03 0.01 0.00 0.01 -0.13 0.29 0.04 15 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.05 0.09 0.00 16 1 -0.09 -0.05 0.03 0.01 0.00 -0.01 -0.13 -0.29 -0.04 17 1 0.00 0.00 0.06 0.00 0.00 -0.02 0.48 0.18 0.00 18 1 0.09 0.05 0.03 -0.01 0.00 -0.01 -0.13 -0.29 0.04 19 20 21 A A A Frequencies -- 1021.0353 1060.8278 1083.6323 Red. masses -- 1.6838 1.4285 2.0811 Frc consts -- 1.0342 0.9471 1.4398 IR Inten -- 0.5511 6.3438 5.1809 Raman Activ -- 0.2257 1.7452 14.3603 Depolar (P) -- 0.7500 0.7500 0.1257 Depolar (U) -- 0.8571 0.8571 0.2233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 0.00 0.00 0.00 -0.03 -0.09 0.08 0.00 2 1 -0.09 -0.14 0.00 0.00 0.00 0.17 -0.52 0.09 0.00 3 6 0.01 0.05 0.00 0.00 0.00 0.00 0.12 0.12 0.00 4 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.12 -0.12 0.00 5 6 0.02 -0.14 0.00 0.00 0.00 -0.03 -0.09 -0.08 0.00 6 6 -0.01 0.03 0.00 0.00 0.00 0.08 -0.03 -0.01 0.00 7 6 0.01 0.03 0.00 0.00 0.00 0.08 -0.03 0.01 0.00 8 1 -0.08 0.20 0.00 0.00 0.00 -0.01 0.01 0.34 0.00 9 1 0.08 0.20 0.00 0.00 0.00 -0.01 0.01 -0.34 0.00 10 1 0.09 -0.14 0.00 0.00 0.00 0.17 -0.52 -0.09 0.00 11 6 0.04 0.09 0.00 0.00 0.00 -0.11 0.05 0.02 0.00 12 1 -0.44 0.16 0.00 0.00 0.00 0.22 -0.14 0.05 0.00 13 1 0.12 -0.27 0.04 -0.39 0.18 0.13 0.07 -0.11 0.02 14 1 0.12 -0.27 -0.04 0.39 -0.18 0.13 0.07 -0.11 -0.02 15 6 -0.04 0.09 0.00 0.00 0.00 -0.11 0.05 -0.02 0.00 16 1 -0.12 -0.27 -0.04 -0.39 -0.18 0.13 0.07 0.11 0.02 17 1 0.44 0.16 0.00 0.00 0.00 0.22 -0.14 -0.05 0.00 18 1 -0.12 -0.27 0.04 0.39 0.18 0.13 0.07 0.11 -0.02 22 23 24 A A A Frequencies -- 1086.4939 1151.1933 1195.6086 Red. masses -- 1.5967 1.7826 1.1016 Frc consts -- 1.1105 1.3919 0.9278 IR Inten -- 0.0000 2.3608 0.0001 Raman Activ -- 0.1706 2.7587 6.7695 Depolar (P) -- 0.7500 0.7500 0.7472 Depolar (U) -- 0.8571 0.8571 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.04 -0.11 0.00 0.03 0.00 0.00 2 1 0.00 0.00 -0.09 0.38 -0.11 0.00 0.31 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.05 0.00 -0.03 0.05 0.00 4 6 0.00 0.00 0.00 -0.01 0.05 0.00 -0.03 -0.05 0.00 5 6 0.00 0.00 -0.03 -0.04 -0.11 0.00 0.03 0.00 0.00 6 6 0.00 0.00 0.12 0.04 0.11 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 -0.12 -0.04 0.11 0.00 0.01 0.01 0.00 8 1 0.00 0.00 -0.02 -0.19 0.37 0.00 -0.32 0.54 0.00 9 1 0.00 0.00 0.02 0.19 0.37 0.00 -0.32 -0.54 0.00 10 1 0.00 0.00 0.09 -0.38 -0.11 0.00 0.31 0.00 0.00 11 6 0.00 0.00 0.11 0.01 -0.08 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.23 0.30 -0.13 0.00 0.00 0.00 0.00 13 1 0.40 -0.18 -0.13 0.00 0.11 -0.04 -0.01 0.01 0.00 14 1 -0.40 0.18 -0.13 0.00 0.11 0.04 -0.01 0.01 0.00 15 6 0.00 0.00 -0.11 -0.01 -0.08 0.00 0.00 0.00 0.00 16 1 -0.40 -0.18 0.13 0.00 0.11 0.04 -0.01 -0.01 0.00 17 1 0.00 0.00 0.23 -0.30 -0.13 0.00 0.00 0.00 0.00 18 1 0.40 0.18 0.13 0.00 0.11 -0.04 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 1211.0624 1255.5431 1327.7998 Red. masses -- 2.4316 2.6676 1.4313 Frc consts -- 2.1013 2.4776 1.4868 IR Inten -- 0.0517 1.1904 0.3504 Raman Activ -- 0.3273 17.1579 3.2918 Depolar (P) -- 0.7500 0.1553 0.7500 Depolar (U) -- 0.8571 0.2689 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.00 0.02 -0.08 0.00 -0.03 0.03 0.00 2 1 -0.38 -0.03 0.00 -0.56 -0.09 0.00 0.62 0.03 0.00 3 6 0.09 0.00 0.00 -0.06 0.01 0.00 0.01 0.04 0.00 4 6 -0.09 0.00 0.00 -0.06 -0.01 0.00 -0.01 0.04 0.00 5 6 0.10 -0.03 0.00 0.02 0.08 0.00 0.03 0.03 0.00 6 6 0.15 0.13 0.00 0.22 0.09 0.00 0.10 -0.07 0.00 7 6 -0.15 0.13 0.00 0.22 -0.09 0.00 -0.10 -0.07 0.00 8 1 0.31 -0.37 0.00 -0.14 0.12 0.00 0.14 -0.18 0.00 9 1 -0.31 -0.37 0.00 -0.14 -0.12 0.00 -0.14 -0.18 0.00 10 1 0.38 -0.03 0.00 -0.56 0.09 0.00 -0.62 0.03 0.00 11 6 0.06 -0.05 0.00 -0.09 0.04 0.00 0.03 0.03 0.00 12 1 0.18 -0.07 0.00 -0.13 0.06 0.00 -0.04 0.04 0.00 13 1 0.11 -0.05 -0.02 -0.10 0.12 -0.01 0.03 -0.14 0.04 14 1 0.11 -0.05 0.02 -0.10 0.12 0.01 0.03 -0.14 -0.04 15 6 -0.06 -0.05 0.00 -0.09 -0.04 0.00 -0.03 0.03 0.00 16 1 -0.11 -0.05 0.02 -0.10 -0.12 -0.01 -0.03 -0.14 -0.04 17 1 -0.18 -0.07 0.00 -0.13 -0.06 0.00 0.04 0.04 0.00 18 1 -0.11 -0.05 -0.02 -0.10 -0.12 0.01 -0.03 -0.14 0.04 28 29 30 A A A Frequencies -- 1349.0276 1442.1597 1453.6923 Red. masses -- 6.5308 1.2572 1.2274 Frc consts -- 7.0026 1.5406 1.5282 IR Inten -- 0.0673 0.1908 0.1520 Raman Activ -- 0.5353 14.5888 31.9145 Depolar (P) -- 0.7232 0.7500 0.3555 Depolar (U) -- 0.8394 0.8571 0.5245 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 2 1 -0.11 0.01 0.00 -0.04 0.01 0.00 0.02 0.00 0.00 3 6 -0.12 0.23 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 4 6 -0.12 -0.23 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 5 6 0.26 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 6 6 -0.16 0.29 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 6 -0.16 -0.29 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 8 1 0.16 -0.25 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 9 1 0.16 0.25 0.00 0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.11 -0.01 0.00 0.04 0.01 0.00 0.02 0.00 0.00 11 6 0.04 0.05 0.00 -0.09 0.05 0.00 0.09 -0.05 0.00 12 1 -0.21 0.09 0.00 0.38 -0.04 0.00 -0.36 0.04 0.00 13 1 -0.04 -0.18 0.11 0.30 -0.23 -0.18 -0.31 0.23 0.19 14 1 -0.04 -0.18 -0.11 0.30 -0.23 0.18 -0.31 0.23 -0.19 15 6 0.04 -0.05 0.00 0.09 0.05 0.00 0.09 0.05 0.00 16 1 -0.04 0.18 0.11 -0.30 -0.23 0.18 -0.31 -0.23 0.19 17 1 -0.21 -0.09 0.00 -0.38 -0.04 0.00 -0.36 -0.04 0.00 18 1 -0.04 0.18 -0.11 -0.30 -0.23 -0.18 -0.31 -0.23 -0.19 31 32 33 A A A Frequencies -- 1488.0582 1508.4802 1523.2559 Red. masses -- 1.7231 1.0451 1.2588 Frc consts -- 2.2480 1.4011 1.7209 IR Inten -- 0.0139 0.0000 1.0717 Raman Activ -- 1.8431 29.1824 14.7787 Depolar (P) -- 0.7500 0.7500 0.7487 Depolar (U) -- 0.8571 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 2 1 0.14 -0.08 0.00 0.00 0.00 0.01 0.16 0.01 0.00 3 6 -0.09 0.08 0.00 0.00 0.00 0.00 0.02 0.00 0.00 4 6 0.09 0.08 0.00 0.00 0.00 0.00 0.02 0.00 0.00 5 6 0.03 -0.07 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 6 6 -0.09 0.03 0.00 0.00 0.00 0.01 0.04 0.05 0.00 7 6 0.09 0.03 0.00 0.00 0.00 -0.01 0.04 -0.05 0.00 8 1 0.20 -0.44 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 9 1 -0.20 -0.44 0.00 0.00 0.00 0.00 0.04 0.02 0.00 10 1 -0.14 -0.08 0.00 0.00 0.00 -0.01 0.16 -0.01 0.00 11 6 -0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.05 0.00 12 1 -0.15 0.00 0.00 0.00 0.00 0.51 0.28 -0.01 0.00 13 1 0.15 0.20 -0.18 0.05 -0.34 0.04 -0.25 -0.26 0.25 14 1 0.15 0.20 0.18 -0.05 0.34 0.04 -0.25 -0.26 -0.25 15 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 16 1 -0.15 0.20 0.18 -0.05 -0.34 -0.04 -0.25 0.26 0.25 17 1 0.15 0.00 0.00 0.00 0.00 -0.51 0.28 0.01 0.00 18 1 -0.15 0.20 -0.18 0.05 0.34 -0.04 -0.25 0.26 -0.25 34 35 36 A A A Frequencies -- 1524.2371 1528.1305 1542.9470 Red. masses -- 1.0437 1.2499 1.9321 Frc consts -- 1.4287 1.7196 2.7100 IR Inten -- 13.9703 18.8441 12.2265 Raman Activ -- 10.1363 0.9199 5.4788 Depolar (P) -- 0.7500 0.7500 0.6135 Depolar (U) -- 0.8571 0.8571 0.7605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.13 0.00 0.00 2 1 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.46 0.00 0.00 3 6 0.00 0.00 0.00 -0.06 0.04 0.00 -0.03 -0.07 0.00 4 6 0.00 0.00 0.00 0.06 0.04 0.00 -0.03 0.07 0.00 5 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.13 0.00 0.00 6 6 0.00 0.00 0.01 -0.05 0.03 0.00 -0.06 -0.12 0.00 7 6 0.00 0.00 0.01 0.05 0.03 0.00 -0.06 0.12 0.00 8 1 0.00 0.00 0.00 0.08 -0.21 0.00 -0.17 0.13 0.00 9 1 0.00 0.00 0.00 -0.08 -0.21 0.00 -0.17 -0.13 0.00 10 1 0.00 0.00 0.00 0.03 -0.04 0.00 -0.46 0.00 0.00 11 6 0.00 0.00 0.04 0.00 0.03 0.00 0.02 0.00 0.00 12 1 0.00 0.00 -0.50 0.32 -0.04 0.00 0.27 -0.05 0.00 13 1 -0.05 0.34 -0.04 -0.26 -0.22 0.23 -0.14 -0.14 0.14 14 1 0.05 -0.34 -0.04 -0.26 -0.22 -0.23 -0.14 -0.14 -0.14 15 6 0.00 0.00 0.04 0.00 0.03 0.00 0.02 0.00 0.00 16 1 -0.05 -0.34 -0.03 0.26 -0.22 -0.23 -0.14 0.14 0.14 17 1 0.00 0.00 -0.50 -0.32 -0.04 0.00 0.27 0.05 0.00 18 1 0.05 0.34 -0.04 0.26 -0.22 0.23 -0.14 0.14 -0.14 37 38 39 A A A Frequencies -- 1637.7324 1667.7852 3035.2052 Red. masses -- 5.5299 5.6577 1.0392 Frc consts -- 8.7388 9.2719 5.6405 IR Inten -- 0.0155 2.0144 7.3725 Raman Activ -- 15.9244 23.9065 8.9356 Depolar (P) -- 0.5568 0.7500 0.7500 Depolar (U) -- 0.7153 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.15 0.00 0.33 -0.01 0.00 0.00 0.00 0.00 2 1 0.10 -0.16 0.00 -0.42 -0.01 0.00 0.00 0.01 0.00 3 6 -0.08 0.32 0.00 -0.19 0.08 0.00 0.00 0.00 0.00 4 6 -0.08 -0.32 0.00 0.19 0.08 0.00 0.00 0.00 0.00 5 6 -0.02 0.15 0.00 -0.33 -0.01 0.00 0.00 0.00 0.00 6 6 0.07 -0.26 0.00 0.24 -0.05 0.00 0.00 0.00 0.00 7 6 0.07 0.26 0.00 -0.24 -0.05 0.00 0.00 0.00 0.00 8 1 0.30 -0.30 0.00 -0.01 -0.25 0.00 0.00 0.00 0.00 9 1 0.30 0.30 0.00 0.01 -0.25 0.00 0.00 0.00 0.00 10 1 0.10 0.16 0.00 0.42 -0.01 0.00 0.00 0.01 0.00 11 6 0.00 -0.02 0.00 0.03 0.00 0.00 -0.04 0.01 0.00 12 1 0.19 -0.05 0.00 -0.13 0.03 0.00 -0.06 -0.27 0.00 13 1 -0.12 -0.01 0.07 0.10 0.02 -0.06 0.25 0.10 0.37 14 1 -0.12 -0.01 -0.07 0.10 0.02 0.06 0.25 0.10 -0.37 15 6 0.00 0.02 0.00 -0.03 0.00 0.00 0.04 0.01 0.00 16 1 -0.12 0.01 0.07 -0.10 0.02 0.06 -0.25 0.10 -0.37 17 1 0.19 0.05 0.00 0.13 0.03 0.00 0.06 -0.27 0.00 18 1 -0.12 0.01 -0.07 -0.10 0.02 -0.06 -0.25 0.10 0.37 40 41 42 A A A Frequencies -- 3036.2807 3080.9716 3082.4223 Red. masses -- 1.0382 1.1002 1.1001 Frc consts -- 5.6392 6.1531 6.1583 IR Inten -- 54.0409 45.0818 0.0000 Raman Activ -- 290.2262 150.8769 0.1616 Depolar (P) -- 0.0214 0.7500 0.7500 Depolar (U) -- 0.0419 0.8571 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 12 1 -0.06 -0.28 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 13 1 0.25 0.10 0.37 -0.28 -0.11 -0.39 0.28 0.12 0.39 14 1 0.25 0.10 -0.37 0.28 0.11 -0.39 -0.28 -0.11 0.39 15 6 -0.04 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 16 1 0.25 -0.10 0.37 -0.28 0.11 -0.39 -0.28 0.11 -0.39 17 1 -0.06 0.28 0.00 0.00 0.00 0.01 0.00 0.00 0.02 18 1 0.25 -0.10 -0.37 0.28 -0.11 -0.39 0.28 -0.12 -0.39 43 44 45 A A A Frequencies -- 3123.0281 3124.3932 3171.7370 Red. masses -- 1.0998 1.0995 1.0856 Frc consts -- 6.3198 6.3239 6.4344 IR Inten -- 37.3149 2.9722 16.1089 Raman Activ -- 0.2913 104.9730 14.7201 Depolar (P) -- 0.7500 0.7264 0.7500 Depolar (U) -- 0.8571 0.8415 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 -0.05 0.00 2 1 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.58 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.34 -0.20 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.34 -0.20 0.00 10 1 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.58 0.00 11 6 -0.03 -0.06 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 12 1 0.12 0.64 0.00 0.12 0.64 0.00 0.00 0.03 0.00 13 1 0.10 0.03 0.16 0.10 0.03 0.16 0.00 0.00 0.01 14 1 0.10 0.03 -0.16 0.10 0.03 -0.16 0.00 0.00 -0.01 15 6 0.03 -0.06 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 16 1 -0.10 0.03 -0.16 0.10 -0.03 0.16 0.00 0.00 -0.01 17 1 -0.12 0.64 0.00 0.12 -0.64 0.00 0.00 0.03 0.00 18 1 -0.10 0.03 0.16 0.10 -0.03 -0.16 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 3176.2890 3190.3819 3205.4072 Red. masses -- 1.0886 1.0917 1.0974 Frc consts -- 6.4707 6.5469 6.6432 IR Inten -- 3.1527 36.5861 27.6518 Raman Activ -- 144.7931 61.6414 238.7761 Depolar (P) -- 0.5163 0.7500 0.1172 Depolar (U) -- 0.6810 0.8571 0.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 2 1 0.00 0.66 0.00 0.00 0.39 0.00 0.00 0.23 0.00 3 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 4 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 5 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.20 -0.12 0.00 0.51 0.29 0.00 0.57 0.34 0.00 9 1 -0.20 0.12 0.00 -0.51 0.29 0.00 0.57 -0.34 0.00 10 1 0.00 -0.66 0.00 0.00 0.39 0.00 0.00 -0.23 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 106.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 572.27314 841.692711391.66013 X 1.00000 0.00000 0.00009 Y 0.00000 1.00000 0.00028 Z -0.00009 -0.00028 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15135 0.10290 0.06224 Rotational constants (GHZ): 3.15364 2.14418 1.29683 Zero-point vibrational energy 410985.2 (Joules/Mol) 98.22782 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 200.30 243.73 256.42 373.46 431.97 (Kelvin) 592.51 649.41 734.56 751.29 851.47 1045.89 1079.56 1096.32 1204.70 1266.15 1348.25 1411.44 1464.03 1469.04 1526.29 1559.10 1563.22 1656.31 1720.21 1742.45 1806.44 1910.41 1940.95 2074.94 2091.54 2140.98 2170.36 2191.62 2193.03 2198.64 2219.95 2356.33 2399.57 4366.98 4368.53 4432.83 4434.91 4493.34 4495.30 4563.42 4569.97 4590.24 4611.86 Zero-point correction= 0.156536 (Hartree/Particle) Thermal correction to Energy= 0.164060 Thermal correction to Enthalpy= 0.165004 Thermal correction to Gibbs Free Energy= 0.125091 Sum of electronic and zero-point Energies= -310.727549 Sum of electronic and thermal Energies= -310.720025 Sum of electronic and thermal Enthalpies= -310.719081 Sum of electronic and thermal Free Energies= -310.758994 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.949 28.903 84.004 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.894 Rotational 0.889 2.981 27.996 Vibrational 101.172 22.941 16.114 Vibration 1 0.615 1.914 2.815 Vibration 2 0.625 1.880 2.442 Vibration 3 0.629 1.869 2.347 Vibration 4 0.668 1.747 1.665 Vibration 5 0.693 1.673 1.416 Vibration 6 0.776 1.445 0.920 Vibration 7 0.810 1.358 0.792 Vibration 8 0.866 1.227 0.632 Vibration 9 0.877 1.201 0.605 Vibration 10 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.289820D-57 -57.537871 -132.485845 Total V=0 0.290761D+15 14.463535 33.303521 Vib (Bot) 0.230273D-70 -70.637758 -162.649448 Vib (Bot) 1 0.146091D+01 0.164624 0.379060 Vib (Bot) 2 0.118989D+01 0.075506 0.173860 Vib (Bot) 3 0.112767D+01 0.052182 0.120152 Vib (Bot) 4 0.748444D+00 -0.125841 -0.289759 Vib (Bot) 5 0.633349D+00 -0.198357 -0.456734 Vib (Bot) 6 0.429035D+00 -0.367507 -0.846217 Vib (Bot) 7 0.379513D+00 -0.420774 -0.968868 Vib (Bot) 8 0.318890D+00 -0.496359 -1.142910 Vib (Bot) 9 0.308503D+00 -0.510741 -1.176025 Vib (Bot) 10 0.254440D+00 -0.594415 -1.368691 Vib (V=0) 0.231020D+02 1.363649 3.139919 Vib (V=0) 1 0.204410D+01 0.310503 0.714960 Vib (V=0) 2 0.179067D+01 0.253016 0.582591 Vib (V=0) 3 0.173355D+01 0.238935 0.550169 Vib (V=0) 4 0.140009D+01 0.146157 0.336539 Vib (V=0) 5 0.130693D+01 0.116251 0.267679 Vib (V=0) 6 0.115884D+01 0.064024 0.147420 Vib (V=0) 7 0.112772D+01 0.052200 0.120196 Vib (V=0) 8 0.109304D+01 0.038634 0.088958 Vib (V=0) 9 0.108751D+01 0.036435 0.083895 Vib (V=0) 10 0.106102D+01 0.025722 0.059228 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429432D+08 7.632895 17.575390 Rotational 0.293084D+06 5.466991 12.588213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027299 -0.000019409 -0.000000307 2 1 -0.000009987 0.000016998 -0.000000093 3 6 -0.000044530 0.000006772 0.000000178 4 6 0.000044494 0.000006715 -0.000000353 5 6 -0.000027337 -0.000019285 -0.000000300 6 6 0.000044857 0.000039871 0.000000204 7 6 -0.000044482 0.000040573 0.000000586 8 1 0.000006339 -0.000002081 0.000000107 9 1 -0.000006244 -0.000002145 -0.000000076 10 1 0.000010126 0.000016794 0.000000108 11 6 0.000036208 -0.000062621 -0.000000053 12 1 -0.000015596 -0.000005160 0.000000000 13 1 0.000004912 0.000012427 0.000003337 14 1 0.000004718 0.000012687 -0.000003355 15 6 -0.000036938 -0.000061899 0.000000566 16 1 -0.000004267 0.000012688 0.000002991 17 1 0.000015467 -0.000005396 0.000000227 18 1 -0.000005039 0.000012470 -0.000003765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062621 RMS 0.000021992 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000027( 1) -0.000019( 19) 0.000000( 37) 2 H -0.000010( 2) 0.000017( 20) 0.000000( 38) 3 C -0.000045( 3) 0.000007( 21) 0.000000( 39) 4 C 0.000044( 4) 0.000007( 22) 0.000000( 40) 5 C -0.000027( 5) -0.000019( 23) 0.000000( 41) 6 C 0.000045( 6) 0.000040( 24) 0.000000( 42) 7 C -0.000044( 7) 0.000041( 25) 0.000001( 43) 8 H 0.000006( 8) -0.000002( 26) 0.000000( 44) 9 H -0.000006( 9) -0.000002( 27) 0.000000( 45) 10 H 0.000010( 10) 0.000017( 28) 0.000000( 46) 11 C 0.000036( 11) -0.000063( 29) 0.000000( 47) 12 H -0.000016( 12) -0.000005( 30) 0.000000( 48) 13 H 0.000005( 13) 0.000012( 31) 0.000003( 49) 14 H 0.000005( 14) 0.000013( 32) -0.000003( 50) 15 C -0.000037( 15) -0.000062( 33) 0.000001( 51) 16 H -0.000004( 16) 0.000013( 34) 0.000003( 52) 17 H 0.000015( 17) -0.000005( 35) 0.000000( 53) 18 H -0.000005( 18) 0.000012( 36) -0.000004( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000062621 RMS 0.000021992 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 --- 0.00080 0.00117 0.00332 0.00771 0.00809 Eigenvalues --- 0.01629 0.01851 0.02386 0.03705 0.04474 Eigenvalues --- 0.04551 0.04582 0.05327 0.05631 0.06540 Eigenvalues --- 0.07237 0.07704 0.09037 0.09940 0.11089 Eigenvalues --- 0.11286 0.11863 0.12211 0.13133 0.13694 Eigenvalues --- 0.19212 0.19984 0.20095 0.21279 0.23496 Eigenvalues --- 0.30584 0.31915 0.35244 0.48983 0.57126 Eigenvalues --- 0.68370 0.69859 0.72751 0.76532 0.78901 Eigenvalues --- 0.79025 0.84427 0.90655 0.94047 1.09320 Eigenvalues --- 1.09391 1.26693 1.26992 Angle between quadratic step and forces= 70.17 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000017 0.000001 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.62516 0.00003 0.00000 0.00002 0.00002 2.62519 Y1 1.39213 -0.00002 0.00000 0.00000 -0.00001 1.39212 Z1 0.00084 0.00000 0.00000 0.00003 0.00004 0.00088 X2 4.68111 -0.00001 0.00000 -0.00001 -0.00001 4.68111 Y2 1.37565 0.00002 0.00000 0.00030 0.00029 1.37594 Z2 0.00141 0.00000 0.00000 0.00005 0.00006 0.00148 X3 1.34156 -0.00004 0.00000 -0.00005 -0.00005 1.34152 Y3 3.69620 0.00001 0.00000 0.00001 -0.00001 3.69619 Z3 0.00069 0.00000 0.00000 0.00000 0.00000 0.00070 X4 -1.29110 0.00004 0.00000 0.00005 0.00005 -1.29106 Y4 3.71412 0.00001 0.00000 0.00001 -0.00001 3.71412 Z4 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00007 X5 -2.60596 -0.00003 0.00000 -0.00002 -0.00002 -2.60599 Y5 1.42776 -0.00002 0.00000 0.00000 -0.00001 1.42774 Z5 -0.00061 0.00000 0.00000 -0.00003 -0.00003 -0.00064 X6 -1.34026 0.00004 0.00000 0.00001 0.00001 -1.34025 Y6 -0.89375 0.00004 0.00000 0.00002 0.00001 -0.89374 Z6 -0.00047 0.00000 0.00000 0.00001 0.00001 -0.00046 X7 1.32796 -0.00004 0.00000 -0.00001 -0.00001 1.32795 Y7 -0.91192 0.00004 0.00000 0.00002 0.00001 -0.91191 Z7 0.00028 0.00000 0.00000 0.00003 0.00004 0.00031 X8 2.39530 0.00001 0.00000 0.00006 0.00006 2.39537 Y8 5.45920 0.00000 0.00000 -0.00005 -0.00006 5.45913 Z8 0.00114 0.00000 0.00000 0.00000 0.00001 0.00115 X9 -2.32074 -0.00001 0.00000 -0.00006 -0.00006 -2.32080 Y9 5.49131 0.00000 0.00000 -0.00005 -0.00006 5.49125 Z9 -0.00016 0.00000 0.00000 -0.00007 -0.00007 -0.00023 X10 -4.66194 0.00001 0.00000 0.00001 0.00001 -4.66193 Y10 1.43927 0.00002 0.00000 0.00030 0.00029 1.43956 Z10 -0.00118 0.00000 0.00000 -0.00004 -0.00005 -0.00124 X11 2.77485 0.00004 0.00000 0.00011 0.00011 2.77497 Y11 -3.37301 -0.00006 0.00000 -0.00014 -0.00016 -3.37316 Z11 0.00048 0.00000 0.00000 0.00003 0.00004 0.00052 X12 4.81546 -0.00002 0.00000 0.00005 0.00005 4.81551 Y12 -3.03739 -0.00001 0.00000 -0.00006 -0.00008 -3.03746 Z12 0.00114 0.00000 0.00000 -0.00001 0.00000 0.00115 X13 2.32706 0.00000 0.00000 0.00019 0.00019 2.32725 Y13 -4.53030 0.00001 0.00000 0.00004 0.00003 -4.53027 Z13 1.66352 0.00000 0.00000 0.00015 0.00016 1.66368 X14 2.32809 0.00000 0.00000 0.00012 0.00013 2.32822 Y14 -4.52997 0.00001 0.00000 0.00001 -0.00001 -4.52997 Z14 -1.66308 0.00000 0.00000 -0.00004 -0.00003 -1.66311 X15 -2.82053 -0.00004 0.00000 -0.00012 -0.00012 -2.82065 Y15 -3.33491 -0.00006 0.00000 -0.00014 -0.00015 -3.33506 Z15 -0.00105 0.00000 0.00000 -0.00001 -0.00002 -0.00108 X16 -2.38979 0.00000 0.00000 0.00010 0.00010 -2.38969 Y16 -4.49796 0.00001 0.00000 -0.00015 -0.00016 -4.49813 Z16 1.66248 0.00000 0.00000 -0.00012 -0.00012 1.66235 X17 -4.85637 0.00002 0.00000 -0.00005 -0.00005 -4.85643 Y17 -2.97153 -0.00001 0.00000 -0.00006 -0.00008 -2.97160 Z17 -0.00196 0.00000 0.00000 0.00033 0.00032 -0.00163 X18 -2.38832 -0.00001 0.00000 -0.00042 -0.00041 -2.38874 Y18 -4.49807 0.00001 0.00000 0.00021 0.00019 -4.49788 Z18 -1.66412 0.00000 0.00000 -0.00030 -0.00031 -1.66443 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-2.505279D-08 Optimization completed. -- Stationary point found. 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HORACE WALPOLE Job cpu time: 0 days 1 hours 19 minutes 38.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 01:03:10 2010.