Entering Gaussian System, Link 0=g03 Input=c0002.gjf Output=c0002.log Initial command: l1.exe .\gxx.inp c0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------- Azulene ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.14759 -2.21734 -0.00007 C 1.55193 -2.21947 -0.00005 C 2.0328 -0.90009 -0.00009 C 0.9903 1.3661 -0.00005 C -0.05804 2.29152 0.00001 C -1.43536 2.05201 0.00009 C -2.1334 0.84034 0.00012 C -1.62299 -0.46112 0.00009 C 0.93372 -0.02457 -0.00005 C -0.2967 -0.88418 0.00001 H -0.4956 -3.0896 -0.00009 H 2.17358 -3.10886 -0.00007 H 3.07313 -0.59626 -0.00014 H 1.99415 1.79121 -0.0001 H 0.23842 3.33811 0. H -2.05938 2.94456 0.00012 H -3.21812 0.92114 0.00018 H -2.36525 -1.25952 0.00011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147591 -2.217343 -0.000069 2 6 0 1.551931 -2.219468 -0.000048 3 6 0 2.032796 -0.900090 -0.000094 4 6 0 0.990297 1.366101 -0.000054 5 6 0 -0.058044 2.291525 0.000008 6 6 0 -1.435360 2.052012 0.000085 7 6 0 -2.133396 0.840341 0.000122 8 6 0 -1.622990 -0.461119 0.000088 9 6 0 0.933720 -0.024573 -0.000054 10 6 0 -0.296700 -0.884182 0.000012 11 1 0 -0.495598 -3.089602 -0.000085 12 1 0 2.173584 -3.108862 -0.000069 13 1 0 3.073128 -0.596256 -0.000136 14 1 0 1.994149 1.791208 -0.000098 15 1 0 0.238421 3.338107 0.000000 16 1 0 -2.059383 2.944558 0.000124 17 1 0 -3.218121 0.921140 0.000177 18 1 0 -2.365247 -1.259521 0.000108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404342 0.000000 3 C 2.299816 1.404275 0.000000 4 C 3.681198 3.629288 2.494478 0.000000 5 C 4.513554 4.789684 3.815497 1.398367 0.000000 6 C 4.553364 5.212432 4.554450 2.520772 1.397987 7 C 3.814752 4.789996 4.515114 3.167630 2.532394 8 C 2.493848 3.629313 3.682046 3.188731 3.166403 9 C 2.329429 2.280296 1.405168 1.391824 2.519505 10 C 1.405245 2.280444 2.329550 2.592322 3.184662 11 H 1.083756 2.224748 3.344658 4.696932 5.398887 12 H 2.213471 1.085115 2.213255 4.628764 5.843316 13 H 3.344651 2.224602 1.083792 2.861648 4.259521 14 H 4.413418 4.034982 2.691576 1.090154 2.112300 15 H 5.556192 5.710686 4.602401 2.110480 1.087761 16 H 5.613907 6.301488 5.614913 3.433959 2.105187 17 H 4.601966 5.711112 5.557787 4.231876 3.444422 18 H 2.689196 4.033085 4.412705 4.260700 4.234750 6 7 8 9 10 6 C 0.000000 7 C 1.398356 0.000000 8 C 2.520126 1.397968 0.000000 9 C 3.150357 3.186735 2.593712 0.000000 10 C 3.149251 2.519411 1.392131 1.500953 0.000000 11 H 5.226791 4.257562 2.860058 3.381916 2.214371 12 H 6.297547 5.843482 4.628662 3.324170 3.324380 13 H 5.228747 5.401083 4.698062 2.214472 3.382106 14 H 3.439412 4.235655 4.261065 2.102753 3.522173 15 H 2.110825 3.444466 4.230717 3.433810 4.256063 16 H 1.089056 2.105518 3.433522 4.215970 4.215009 17 H 2.111186 1.087730 2.110706 4.258187 3.434223 18 H 3.439613 2.112623 1.090133 3.522539 2.102324 11 12 13 14 15 11 H 0.000000 12 H 2.669251 0.000000 13 H 4.353455 2.668777 0.000000 14 H 5.479155 4.903355 2.619958 0.000000 15 H 6.469484 6.731141 4.849203 2.339973 0.000000 16 H 6.233499 7.386603 6.235386 4.214420 2.331262 17 H 4.847492 6.731374 6.471653 5.284390 4.217749 18 H 2.616254 4.901127 5.478671 5.320834 5.283679 16 17 18 16 H 0.000000 17 H 2.331715 0.000000 18 H 4.215190 2.341511 0.000000 Stoichiometry C10H8 Framework group C1[X(C10H8)] 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 1.901362 -1.150310 -0.000069 2 6 0 2.708233 -0.000904 -0.000048 3 6 0 1.902908 1.149505 -0.000094 4 6 0 -0.551541 1.594591 -0.000054 5 6 0 -1.910804 1.266209 0.000008 6 6 0 -2.504199 0.000409 0.000085 7 6 0 -1.911629 -1.266185 0.000122 8 6 0 -0.552674 -1.594139 0.000088 9 6 0 0.555449 0.750942 -0.000054 10 6 0 0.554338 -0.750011 0.000012 11 1 0 2.247285 -2.177376 -0.000085 12 1 0 3.793348 -0.001466 -0.000069 13 1 0 2.250405 2.176078 -0.000136 14 1 0 -0.324323 2.660803 -0.000098 15 1 0 -2.598337 2.109134 0.000000 16 1 0 -3.593255 0.000836 0.000124 17 1 0 -2.599720 -2.108615 0.000177 18 1 0 -0.324063 -2.660031 0.000108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8468953 1.2509429 0.8690688 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.593053834261 -2.173771690765 -0.000131089924 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 3.593053834261 -2.173771690765 -0.000131089924 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 3.593053834261 -2.173771690765 -0.000131089924 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.593053834261 -2.173771690765 -0.000131089924 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 5.117818143445 -0.001708423162 -0.000091293992 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 5.117818143445 -0.001708423162 -0.000091293992 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 5.117818143445 -0.001708423162 -0.000091293992 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 5.117818143445 -0.001708423162 -0.000091293992 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.595974916724 2.172249316098 -0.000176767439 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.595974916724 2.172249316098 -0.000176767439 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.595974916724 2.172249316098 -0.000176767439 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.595974916724 2.172249316098 -0.000176767439 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.042261822937 3.013340861843 -0.000101295179 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.042261822937 3.013340861843 -0.000101295179 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.042261822937 3.013340861843 -0.000101295179 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.042261822937 3.013340861843 -0.000101295179 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.610895440329 2.392788204754 0.000015764662 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.610895440329 2.392788204754 0.000015764662 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.610895440329 2.392788204754 0.000015764662 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.610895440329 2.392788204754 0.000015764662 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -4.732250293978 0.000773239311 0.000161568183 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -4.732250293978 0.000773239311 0.000161568183 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -4.732250293978 0.000773239311 0.000161568183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -4.732250293978 0.000773239311 0.000161568183 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -3.612456020502 -2.392742415880 0.000229868933 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 26 SP 3 bf 92 - 95 -3.612456020502 -2.392742415880 0.000229868933 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 27 SP 1 bf 96 - 99 -3.612456020502 -2.392742415880 0.000229868933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -3.612456020502 -2.392742415880 0.000229868933 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 -1.044402749511 -3.012486204908 0.000166123368 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 30 SP 3 bf 107 - 110 -1.044402749511 -3.012486204908 0.000166123368 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 31 SP 1 bf 111 - 114 -1.044402749511 -3.012486204908 0.000166123368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 -1.044402749511 -3.012486204908 0.000166123368 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 33 S 6 bf 121 - 121 1.049647229408 1.419074159055 -0.000102284073 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 C9 Shell 34 SP 3 bf 122 - 125 1.049647229408 1.419074159055 -0.000102284073 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 C9 Shell 35 SP 1 bf 126 - 129 1.049647229408 1.419074159055 -0.000102284073 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 36 D 1 bf 130 - 135 1.049647229408 1.419074159055 -0.000102284073 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 37 S 6 bf 136 - 136 1.047547641340 -1.417316112497 0.000022945811 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 C10 Shell 38 SP 3 bf 137 - 140 1.047547641340 -1.417316112497 0.000022945811 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 C10 Shell 39 SP 1 bf 141 - 144 1.047547641340 -1.417316112497 0.000022945811 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 40 D 1 bf 145 - 150 1.047547641340 -1.417316112497 0.000022945811 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 41 S 3 bf 151 - 151 4.246752331088 -4.114645114855 -0.000161277732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 42 S 1 bf 152 - 152 4.246752331088 -4.114645114855 -0.000161277732 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 43 S 3 bf 153 - 153 7.168388679376 -0.002770174898 -0.000130036024 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 44 S 1 bf 154 - 154 7.168388679376 -0.002770174898 -0.000130036024 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 S 3 bf 155 - 155 4.252648701059 4.112190788602 -0.000257728976 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 46 S 1 bf 156 - 156 4.252648701059 4.112190788602 -0.000257728976 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 157 - 157 -0.612881822555 5.028188631186 -0.000184433680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 48 S 1 bf 158 - 158 -0.612881822555 5.028188631186 -0.000184433680 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 49 S 3 bf 159 - 159 -4.910144537676 3.985686221941 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 50 S 1 bf 160 - 160 -4.910144537676 3.985686221941 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 -6.790267407332 0.001579676172 0.000233979465 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 52 S 1 bf 162 - 162 -6.790267407332 0.001579676172 0.000233979465 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -4.912758524571 -3.984704662519 0.000335313950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -4.912758524571 -3.984704662519 0.000335313950 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 55 S 3 bf 165 - 165 -0.612390046912 -5.026730968709 0.000203162945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 56 S 1 bf 166 - 166 -0.612390046912 -5.026730968709 0.000203162945 0.1612777588D+00 0.1000000000D+01 There are 166 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3326581426 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -385.838159040 A.U. after 15 cycles Convg = 0.4104D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.10934171D+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. 41 vectors were produced by pass 5. 7 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.44D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 108.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20746 -10.20743 -10.20623 -10.19678 -10.19676 Alpha occ. eigenvalues -- -10.19351 -10.19325 -10.18420 -10.17063 -10.17062 Alpha occ. eigenvalues -- -0.86853 -0.81870 -0.78328 -0.73295 -0.69973 Alpha occ. eigenvalues -- -0.64334 -0.61498 -0.54688 -0.54238 -0.50954 Alpha occ. eigenvalues -- -0.49216 -0.45218 -0.44806 -0.40409 -0.39080 Alpha occ. eigenvalues -- -0.38254 -0.37194 -0.36986 -0.35516 -0.32911 Alpha occ. eigenvalues -- -0.32602 -0.29681 -0.22857 -0.19044 Alpha virt. eigenvalues -- -0.06712 -0.03480 0.08076 0.08725 0.11445 Alpha virt. eigenvalues -- 0.12941 0.12950 0.15444 0.15445 0.16681 Alpha virt. eigenvalues -- 0.17657 0.19933 0.20008 0.22257 0.27056 Alpha virt. eigenvalues -- 0.28782 0.30206 0.34030 0.36228 0.38445 Alpha virt. eigenvalues -- 0.41917 0.44408 0.45687 0.50451 0.51784 Alpha virt. eigenvalues -- 0.54359 0.55904 0.56209 0.56914 0.58402 Alpha virt. eigenvalues -- 0.60154 0.61123 0.61138 0.61892 0.62093 Alpha virt. eigenvalues -- 0.63168 0.63207 0.64208 0.66885 0.67617 Alpha virt. eigenvalues -- 0.69626 0.69976 0.74602 0.80243 0.82208 Alpha virt. eigenvalues -- 0.83733 0.84605 0.85366 0.85504 0.86202 Alpha virt. eigenvalues -- 0.86958 0.88343 0.90382 0.92609 0.96604 Alpha virt. eigenvalues -- 1.00979 1.01079 1.02932 1.03442 1.06395 Alpha virt. eigenvalues -- 1.07071 1.16033 1.16988 1.19476 1.28779 Alpha virt. eigenvalues -- 1.29082 1.29099 1.34778 1.36358 1.38542 Alpha virt. eigenvalues -- 1.39474 1.41833 1.44591 1.47320 1.47725 Alpha virt. eigenvalues -- 1.47980 1.51370 1.55875 1.60635 1.65648 Alpha virt. eigenvalues -- 1.66760 1.74077 1.78078 1.84323 1.86459 Alpha virt. eigenvalues -- 1.88860 1.91213 1.93507 1.93716 1.97071 Alpha virt. eigenvalues -- 2.00185 2.01273 2.05253 2.05652 2.11812 Alpha virt. eigenvalues -- 2.12706 2.16938 2.21489 2.22653 2.22937 Alpha virt. eigenvalues -- 2.25917 2.31138 2.34512 2.37304 2.41722 Alpha virt. eigenvalues -- 2.45208 2.46988 2.53044 2.54404 2.64194 Alpha virt. eigenvalues -- 2.66137 2.71465 2.72134 2.72582 2.73559 Alpha virt. eigenvalues -- 2.81583 2.88374 2.91067 3.06349 3.17893 Alpha virt. eigenvalues -- 3.28933 3.32633 4.04048 4.09759 4.12021 Alpha virt. eigenvalues -- 4.13646 4.16718 4.24847 4.31549 4.48845 Alpha virt. eigenvalues -- 4.62750 4.71601 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20746 -10.20743 -10.20623 -10.19678 -10.19676 1 1 C 1S -0.00003 0.00010 -0.00002 0.00003 -0.00004 2 2S -0.00010 -0.00012 -0.00008 0.00002 -0.00005 3 2PX -0.00003 -0.00001 -0.00002 -0.00001 0.00001 4 2PY -0.00001 0.00004 -0.00002 0.00000 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00094 0.00140 0.00115 0.00018 -0.00001 7 3PX -0.00005 -0.00047 -0.00020 0.00014 -0.00039 8 3PY 0.00112 0.00036 0.00088 0.00012 -0.00067 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00008 0.00001 0.00000 0.00004 11 4YY 0.00002 0.00003 0.00002 0.00001 -0.00004 12 4ZZ -0.00003 -0.00003 -0.00003 0.00001 -0.00002 13 4XY -0.00003 -0.00001 -0.00001 0.00000 0.00001 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 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000 17 2S -0.00001 -0.00001 0.00003 0.00000 0.00002 18 2PX 0.00000 0.00000 0.00002 -0.00001 -0.00003 19 2PY 0.00002 -0.00002 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00078 -0.00081 -0.00118 0.00015 0.00073 22 3PX 0.00024 0.00025 0.00050 0.00003 0.00013 23 3PY 0.00023 -0.00022 0.00000 0.00024 -0.00005 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00003 0.00003 0.00001 0.00000 -0.00001 26 4YY -0.00002 -0.00002 -0.00001 0.00000 0.00002 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 28 4XY -0.00001 0.00001 0.00000 -0.00001 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00010 -0.00002 -0.00002 -0.00004 -0.00003 32 2S -0.00012 -0.00011 -0.00008 -0.00004 -0.00003 33 2PX -0.00001 -0.00003 -0.00002 0.00001 0.00001 34 2PY -0.00004 0.00001 0.00002 -0.00001 -0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00137 0.00098 0.00115 -0.00016 0.00006 37 3PX -0.00047 -0.00007 -0.00020 -0.00028 -0.00031 38 3PY -0.00032 -0.00113 -0.00088 0.00037 0.00057 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00008 0.00000 0.00001 0.00002 0.00003 41 4YY 0.00003 0.00002 0.00002 -0.00002 -0.00003 42 4ZZ -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 43 4XY 0.00001 0.00003 0.00001 0.00000 -0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.99212 0.01830 -0.00566 -0.02093 -0.01373 47 2S 0.04961 0.00100 -0.00020 -0.00152 -0.00113 48 2PX -0.00006 0.00003 0.00006 0.00033 0.00018 49 2PY -0.00018 0.00001 0.00003 0.00012 0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01825 -0.00147 -0.00285 0.00626 0.00631 52 3PX 0.00064 -0.00035 0.00007 -0.00120 -0.00111 53 3PY 0.00390 0.00053 0.00158 -0.00214 -0.00252 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00900 -0.00021 0.00011 -0.00024 -0.00015 56 4YY -0.00934 -0.00019 0.00007 0.00003 -0.00002 57 4ZZ -0.00951 -0.00016 0.00007 0.00003 -0.00004 58 4XY -0.00008 -0.00001 0.00000 0.00000 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.02475 0.00040 0.02778 0.82594 0.54964 62 2S 0.00063 -0.00009 0.00078 0.04129 0.02760 63 2PX -0.00037 -0.00005 0.00010 0.00011 0.00010 64 2PY -0.00001 0.00001 0.00038 -0.00018 -0.00005 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00708 0.00152 0.00680 -0.01358 -0.01251 67 3PX 0.00333 0.00039 0.00084 -0.00141 -0.00223 68 3PY -0.00166 -0.00103 -0.00353 0.00198 0.00294 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00068 -0.00003 -0.00059 -0.00761 -0.00499 71 4YY -0.00052 -0.00001 -0.00065 -0.00768 -0.00503 72 4ZZ -0.00046 -0.00005 -0.00049 -0.00793 -0.00525 73 4XY -0.00016 0.00001 -0.00018 0.00017 0.00016 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00490 0.00522 0.99199 -0.00794 -0.03928 77 2S 0.00031 0.00033 0.04949 -0.00057 -0.00281 78 2PX -0.00005 -0.00005 0.00015 -0.00007 -0.00033 79 2PY -0.00007 0.00007 0.00000 -0.00042 0.00008 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00275 -0.00285 -0.01758 0.00226 0.01128 82 3PX -0.00150 -0.00155 -0.00351 0.00099 0.00493 83 3PY 0.00009 -0.00008 0.00000 0.00230 -0.00046 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00003 -0.00003 -0.00935 0.00001 0.00006 86 4YY 0.00003 0.00003 -0.00896 -0.00007 -0.00038 87 4ZZ -0.00004 -0.00004 -0.00952 0.00001 0.00007 88 4XY 0.00000 0.00000 0.00000 -0.00008 0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00052 0.02488 0.02768 -0.55025 0.82554 92 2S -0.00011 0.00063 0.00078 -0.02746 0.04139 93 2PX -0.00004 -0.00037 0.00010 -0.00007 0.00014 94 2PY -0.00001 0.00001 -0.00038 -0.00015 0.00012 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00126 0.00713 0.00680 0.00772 -0.01678 97 3PX 0.00027 0.00335 0.00085 0.00045 -0.00261 98 3PY 0.00097 0.00170 0.00353 0.00069 -0.00348 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00001 -0.00068 -0.00059 0.00510 -0.00754 101 4YY 0.00000 -0.00052 -0.00065 0.00515 -0.00760 102 4ZZ -0.00003 -0.00046 -0.00049 0.00529 -0.00790 103 4XY -0.00002 0.00016 0.00018 0.00009 -0.00022 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S -0.01831 0.99212 -0.00579 0.01409 -0.02084 107 2S -0.00083 0.04961 -0.00021 0.00097 -0.00164 108 2PX 0.00003 -0.00006 0.00006 -0.00023 0.00029 109 2PY -0.00001 0.00018 -0.00003 0.00006 -0.00016 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00081 -0.01829 -0.00285 -0.00335 0.00824 112 3PX -0.00037 0.00063 0.00007 0.00068 -0.00149 113 3PY -0.00039 -0.00392 -0.00157 -0.00101 0.00314 114 3PZ 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162 2S 0.00000 0.00000 -0.00020 -0.00142 -0.00608 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 -0.00019 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 16 H 1S 0.21923 162 2S 0.11348 0.15565 163 17 H 1S -0.00003 -0.00142 0.21860 164 2S -0.00142 -0.00607 0.11371 0.15587 165 18 H 1S 0.00000 0.00000 -0.00003 -0.00137 0.21880 166 2S 0.00000 -0.00020 -0.00127 -0.00541 0.11319 166 166 2S 0.15900 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.70455 3 2PX 0.73927 4 2PY 0.74914 5 2PZ 0.60083 6 3S 0.52110 7 3PX 0.22415 8 3PY 0.18515 9 3PZ 0.47052 10 4XX -0.00042 11 4YY 0.01572 12 4ZZ -0.02415 13 4XY 0.01201 14 4XZ 0.00496 15 4YZ 0.00338 16 2 C 1S 1.99192 17 2S 0.71687 18 2PX 0.76063 19 2PY 0.75331 20 2PZ 0.54238 21 3S 0.53482 22 3PX 0.21095 23 3PY 0.19674 24 3PZ 0.42423 25 4XX 0.01764 26 4YY -0.00271 27 4ZZ -0.02440 28 4XY 0.01153 29 4XZ 0.00282 30 4YZ 0.00715 31 3 C 1S 1.99182 32 2S 0.70453 33 2PX 0.73925 34 2PY 0.74916 35 2PZ 0.60091 36 3S 0.52103 37 3PX 0.22423 38 3PY 0.18511 39 3PZ 0.47051 40 4XX -0.00040 41 4YY 0.01570 42 4ZZ -0.02415 43 4XY 0.01202 44 4XZ 0.00495 45 4YZ 0.00339 46 4 C 1S 1.99193 47 2S 0.71815 48 2PX 0.77544 49 2PY 0.75396 50 2PZ 0.52825 51 3S 0.52028 52 3PX 0.21437 53 3PY 0.25471 54 3PZ 0.40721 55 4XX 0.00356 56 4YY 0.01123 57 4ZZ -0.02480 58 4XY 0.01116 59 4XZ 0.00786 60 4YZ 0.00145 61 5 C 1S 1.99184 62 2S 0.70856 63 2PX 0.75156 64 2PY 0.74946 65 2PZ 0.57862 66 3S 0.50248 67 3PX 0.20346 68 3PY 0.20266 69 3PZ 0.44757 70 4XX 0.00438 71 4YY 0.00612 72 4ZZ -0.02437 73 4XY 0.01526 74 4XZ 0.00395 75 4YZ 0.00307 76 6 C 1S 1.99190 77 2S 0.71734 78 2PX 0.74966 79 2PY 0.76895 80 2PZ 0.53858 81 3S 0.50406 82 3PX 0.25012 83 3PY 0.17105 84 3PZ 0.40647 85 4XX 0.01220 86 4YY 0.00307 87 4ZZ -0.02461 88 4XY 0.00981 89 4XZ 0.00122 90 4YZ 0.00755 91 7 C 1S 1.99184 92 2S 0.70857 93 2PX 0.75171 94 2PY 0.74935 95 2PZ 0.57861 96 3S 0.50250 97 3PX 0.20338 98 3PY 0.20266 99 3PZ 0.44756 100 4XX 0.00439 101 4YY 0.00611 102 4ZZ -0.02437 103 4XY 0.01526 104 4XZ 0.00395 105 4YZ 0.00307 106 8 C 1S 1.99193 107 2S 0.71814 108 2PX 0.77551 109 2PY 0.75388 110 2PZ 0.52831 111 3S 0.52022 112 3PX 0.21420 113 3PY 0.25473 114 3PZ 0.40721 115 4XX 0.00356 116 4YY 0.01121 117 4ZZ -0.02481 118 4XY 0.01118 119 4XZ 0.00787 120 4YZ 0.00145 121 9 C 1S 1.99192 122 2S 0.71719 123 2PX 0.77682 124 2PY 0.72812 125 2PZ 0.57259 126 3S 0.46109 127 3PX 0.10277 128 3PY 0.13105 129 3PZ 0.39201 130 4XX 0.00481 131 4YY 0.00295 132 4ZZ -0.02357 133 4XY 0.01204 134 4XZ 0.00777 135 4YZ 0.00474 136 10 C 1S 1.99192 137 2S 0.71719 138 2PX 0.77670 139 2PY 0.72818 140 2PZ 0.57249 141 3S 0.46123 142 3PX 0.10326 143 3PY 0.13091 144 3PZ 0.39205 145 4XX 0.00479 146 4YY 0.00297 147 4ZZ -0.02357 148 4XY 0.01204 149 4XZ 0.00776 150 4YZ 0.00474 151 11 H 1S 0.53014 152 2S 0.34721 153 12 H 1S 0.53181 154 2S 0.34002 155 13 H 1S 0.53011 156 2S 0.34720 157 14 H 1S 0.53413 158 2S 0.32745 159 15 H 1S 0.53501 160 2S 0.33299 161 16 H 1S 0.53542 162 2S 0.32815 163 17 H 1S 0.53500 164 2S 0.33296 165 18 H 1S 0.53414 166 2S 0.32743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135725 0.509102 -0.111187 0.018904 -0.000602 0.000049 2 C 0.509102 4.909137 0.509023 0.006845 -0.000218 0.000007 3 C -0.111187 0.509023 5.136243 -0.099353 0.006802 0.000049 4 C 0.018904 0.006845 -0.099353 5.138723 0.475534 -0.029540 5 C -0.000602 -0.000218 0.006802 0.475534 4.918128 0.525555 6 C 0.000049 0.000007 0.000049 -0.029540 0.525555 4.863595 7 C 0.006814 -0.000218 -0.000605 -0.006657 -0.036614 0.525264 8 C -0.099029 0.006819 0.018880 -0.032679 -0.006722 -0.029486 9 C -0.034474 -0.030025 0.460414 0.442837 0.002255 -0.014015 10 C 0.460592 -0.030190 -0.034449 -0.050118 -0.009489 -0.014011 11 H 0.361263 -0.046706 0.005285 -0.000165 -0.000004 0.000005 12 H -0.043081 0.356813 -0.043089 -0.000153 0.000003 0.000000 13 H 0.005280 -0.046710 0.361297 -0.006303 0.000077 0.000005 14 H -0.000088 0.000091 -0.010988 0.351624 -0.049120 0.006041 15 H 0.000001 0.000003 -0.000182 -0.040402 0.356114 -0.043128 16 H 0.000002 0.000000 0.000002 0.006020 -0.042979 0.354047 17 H -0.000182 0.000003 0.000001 -0.000046 0.005934 -0.043116 18 H -0.011048 0.000094 -0.000087 -0.000328 -0.000048 0.006032 7 8 9 10 11 12 1 C 0.006814 -0.099029 -0.034474 0.460592 0.361263 -0.043081 2 C -0.000218 0.006819 -0.030025 -0.030190 -0.046706 0.356813 3 C -0.000605 0.018880 0.460414 -0.034449 0.005285 -0.043089 4 C -0.006657 -0.032679 0.442837 -0.050118 -0.000165 -0.000153 5 C -0.036614 -0.006722 0.002255 -0.009489 -0.000004 0.000003 6 C 0.525264 -0.029486 -0.014015 -0.014011 0.000005 0.000000 7 C 4.918260 0.475674 -0.009481 0.002224 0.000078 0.000003 8 C 0.475674 5.137981 -0.050079 0.442965 -0.006312 -0.000153 9 C -0.009481 -0.050079 4.806077 0.374517 0.005571 0.005249 10 C 0.002224 0.442965 0.374517 4.806315 -0.045229 0.005258 11 H 0.000078 -0.006312 0.005571 -0.045229 0.601524 -0.002616 12 H 0.000003 -0.000153 0.005249 0.005258 -0.002616 0.596226 13 H -0.000004 -0.000164 -0.045217 0.005570 -0.000110 -0.002617 14 H -0.000049 -0.000325 -0.041777 0.005523 0.000003 -0.000005 15 H 0.005933 -0.000046 0.004988 -0.000022 0.000000 0.000000 16 H -0.043013 0.006022 -0.000029 -0.000029 0.000000 0.000000 17 H 0.356124 -0.040403 -0.000022 0.004980 -0.000002 0.000000 18 H -0.049154 0.351660 0.005524 -0.041748 0.004764 -0.000006 13 14 15 16 17 18 1 C 0.005280 -0.000088 0.000001 0.000002 -0.000182 -0.011048 2 C -0.046710 0.000091 0.000003 0.000000 0.000003 0.000094 3 C 0.361297 -0.010988 -0.000182 0.000002 0.000001 -0.000087 4 C -0.006303 0.351624 -0.040402 0.006020 -0.000046 -0.000328 5 C 0.000077 -0.049120 0.356114 -0.042979 0.005934 -0.000048 6 C 0.000005 0.006041 -0.043128 0.354047 -0.043116 0.006032 7 C -0.000004 -0.000049 0.005933 -0.043013 0.356124 -0.049154 8 C -0.000164 -0.000325 -0.000046 0.006022 -0.040403 0.351660 9 C -0.045217 -0.041777 0.004988 -0.000029 -0.000022 0.005524 10 C 0.005570 0.005523 -0.000022 -0.000029 0.004980 -0.041748 11 H -0.000110 0.000003 0.000000 0.000000 -0.000002 0.004764 12 H -0.002617 -0.000005 0.000000 0.000000 0.000000 -0.000006 13 H 0.601468 0.004738 -0.000002 0.000000 0.000000 0.000003 14 H 0.004738 0.604215 -0.008105 -0.000203 0.000004 0.000005 15 H -0.000002 -0.008105 0.601997 -0.008963 -0.000192 0.000004 16 H 0.000000 -0.000203 -0.008963 0.601838 -0.008940 -0.000203 17 H 0.000000 0.000004 -0.000192 -0.008940 0.601894 -0.008081 18 H 0.000003 0.000005 0.000004 -0.000203 -0.008081 0.604181 Mulliken atomic charges: 1 1 C -0.198042 2 C -0.143871 3 C -0.198056 4 C -0.174743 5 C -0.144606 6 C -0.107357 7 C -0.144579 8 C -0.174604 9 C 0.117687 10 C 0.117340 11 H 0.122650 12 H 0.128169 13 H 0.122688 14 H 0.138414 15 H 0.132002 16 H 0.136427 17 H 0.132045 18 H 0.138436 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075392 2 C -0.015701 3 C -0.075368 4 C -0.036329 5 C -0.012604 6 C 0.029070 7 C -0.012534 8 C -0.036168 9 C 0.117687 10 C 0.117340 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.172635 2 C 0.094320 3 C -0.172325 4 C 0.214357 5 C -0.165792 6 C 0.139009 7 C -0.165568 8 C 0.213787 9 C -0.058168 10 C -0.057925 11 H 0.034689 12 H 0.025552 13 H 0.034711 14 H 0.010961 15 H 0.005905 16 H 0.002061 17 H 0.006027 18 H 0.011035 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.137946 2 C 0.119872 3 C -0.137614 4 C 0.225318 5 C -0.159888 6 C 0.141070 7 C -0.159540 8 C 0.224822 9 C -0.058168 10 C -0.057925 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1308.6376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0580 Y= 0.0004 Z= 0.0000 Tot= 1.0580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3206 YY= -50.5614 ZZ= -62.3302 XY= 0.0001 XZ= -0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4168 YY= 4.1760 ZZ= -7.5928 XY= 0.0001 XZ= -0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4013 YYY= 0.0034 ZZZ= 0.0001 XYY= -2.2152 XXY= -0.0015 XXZ= 0.0005 XZZ= -0.8455 YZZ= 0.0006 YYZ= -0.0002 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.6780 YYYY= -512.8844 ZZZZ= -64.8623 XXXY= 0.0232 XXXZ= 0.0134 YYYX= -0.0044 YYYZ= 0.0065 ZZZX= 0.0200 ZZZY= 0.0099 XXYY= -269.8784 XXZZ= -228.0748 YYZZ= -114.6260 XXYZ= 0.0020 YYXZ= 0.0044 ZZXY= 0.0000 N-N= 4.533326581426D+02 E-N=-1.799668349530D+03 KE= 3.820619089072D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.20746 15.88038 2 (A)--O -10.20743 15.88039 3 (A)--O -10.20623 15.88042 4 (A)--O -10.19678 15.88037 5 (A)--O -10.19676 15.88166 6 (A)--O -10.19351 15.87747 7 (A)--O -10.19325 15.88443 8 (A)--O -10.18420 15.88059 9 (A)--O -10.17063 15.87970 10 (A)--O -10.17062 15.88047 11 (A)--O -0.86853 1.47860 12 (A)--O -0.81870 1.51746 13 (A)--O -0.78328 1.58862 14 (A)--O -0.73295 1.59672 15 (A)--O -0.69973 1.59148 16 (A)--O -0.64334 1.53884 17 (A)--O -0.61498 1.57250 18 (A)--O -0.54688 1.17637 19 (A)--O -0.54238 1.29635 20 (A)--O -0.50954 1.47010 21 (A)--O -0.49216 1.14289 22 (A)--O -0.45218 1.22427 23 (A)--O -0.44806 1.16963 24 (A)--O -0.40409 1.48539 25 (A)--O -0.39080 1.32576 26 (A)--O -0.38254 0.91126 27 (A)--O -0.37194 1.38049 28 (A)--O -0.36986 1.46694 29 (A)--O -0.35516 1.44240 30 (A)--O -0.32911 1.44506 31 (A)--O -0.32602 0.99565 32 (A)--O -0.29681 1.06960 33 (A)--O -0.22857 1.14502 34 (A)--O -0.19044 1.19367 35 (A)--V -0.06712 1.32384 36 (A)--V -0.03480 1.37068 37 (A)--V 0.08076 0.91214 38 (A)--V 0.08725 1.47576 39 (A)--V 0.11445 0.97310 40 (A)--V 0.12941 1.57651 41 (A)--V 0.12950 0.98158 42 (A)--V 0.15444 1.07161 43 (A)--V 0.15445 1.70092 44 (A)--V 0.16681 1.07732 45 (A)--V 0.17657 1.17056 46 (A)--V 0.19933 1.22381 47 (A)--V 0.20008 1.26806 48 (A)--V 0.22257 1.63186 49 (A)--V 0.27056 1.69792 50 (A)--V 0.28782 1.59233 51 (A)--V 0.30206 1.79802 52 (A)--V 0.34030 1.86453 53 (A)--V 0.36228 1.67180 54 (A)--V 0.38445 1.48712 55 (A)--V 0.41917 1.89076 56 (A)--V 0.44408 1.98298 57 (A)--V 0.45687 1.85860 58 (A)--V 0.50451 1.97013 59 (A)--V 0.51784 2.39695 60 (A)--V 0.54359 2.36742 61 (A)--V 0.55904 2.02909 62 (A)--V 0.56209 2.25294 63 (A)--V 0.56914 2.04822 64 (A)--V 0.58402 2.10882 65 (A)--V 0.60154 1.96431 66 (A)--V 0.61123 2.17618 67 (A)--V 0.61138 2.10158 68 (A)--V 0.61892 2.30256 69 (A)--V 0.62093 2.10910 70 (A)--V 0.63168 2.12897 71 (A)--V 0.63207 1.95593 72 (A)--V 0.64208 2.23126 73 (A)--V 0.66885 1.89794 74 (A)--V 0.67617 2.19838 75 (A)--V 0.69626 2.23585 76 (A)--V 0.69976 2.17874 77 (A)--V 0.74602 2.24023 78 (A)--V 0.80243 2.25718 79 (A)--V 0.82208 2.85356 80 (A)--V 0.83733 2.81765 81 (A)--V 0.84605 2.75209 82 (A)--V 0.85366 2.54168 83 (A)--V 0.85504 2.72495 84 (A)--V 0.86202 2.69387 85 (A)--V 0.86958 2.67234 86 (A)--V 0.88343 2.60125 87 (A)--V 0.90382 2.74950 88 (A)--V 0.92609 2.51395 89 (A)--V 0.96604 2.57786 90 (A)--V 1.00979 2.51552 91 (A)--V 1.01079 2.08230 92 (A)--V 1.02932 2.50992 93 (A)--V 1.03442 2.42621 94 (A)--V 1.06395 2.19330 95 (A)--V 1.07071 2.57000 96 (A)--V 1.16033 2.17150 97 (A)--V 1.16988 2.37654 98 (A)--V 1.19476 2.38980 99 (A)--V 1.28779 2.43313 100 (A)--V 1.29082 2.42709 101 (A)--V 1.29099 2.34949 102 (A)--V 1.34778 2.62076 103 (A)--V 1.36358 2.48569 104 (A)--V 1.38542 2.51987 105 (A)--V 1.39474 2.64026 106 (A)--V 1.41833 2.69596 107 (A)--V 1.44591 2.59292 108 (A)--V 1.47320 2.63945 109 (A)--V 1.47725 2.73597 110 (A)--V 1.47980 2.65193 111 (A)--V 1.51370 2.70072 112 (A)--V 1.55875 2.75941 113 (A)--V 1.60635 2.67782 114 (A)--V 1.65648 2.91434 115 (A)--V 1.66760 3.07267 116 (A)--V 1.74077 3.02172 117 (A)--V 1.78078 3.11036 118 (A)--V 1.84323 3.17246 119 (A)--V 1.86459 3.06368 120 (A)--V 1.88860 3.04891 121 (A)--V 1.91213 3.28024 122 (A)--V 1.93507 3.42276 123 (A)--V 1.93716 3.32497 124 (A)--V 1.97071 3.15094 125 (A)--V 2.00185 3.39682 126 (A)--V 2.01273 3.47017 127 (A)--V 2.05253 3.63073 128 (A)--V 2.05652 3.23504 129 (A)--V 2.11812 3.65099 130 (A)--V 2.12706 3.65702 131 (A)--V 2.16938 3.35947 132 (A)--V 2.21489 3.57992 133 (A)--V 2.22653 3.44366 134 (A)--V 2.22937 3.78570 135 (A)--V 2.25917 3.46161 136 (A)--V 2.31138 3.56011 137 (A)--V 2.34512 3.77930 138 (A)--V 2.37304 3.78711 139 (A)--V 2.41722 3.70366 140 (A)--V 2.45208 3.72966 141 (A)--V 2.46988 3.91628 142 (A)--V 2.53044 3.77308 143 (A)--V 2.54404 4.28328 144 (A)--V 2.64194 4.08908 145 (A)--V 2.66137 4.32581 146 (A)--V 2.71465 4.36966 147 (A)--V 2.72134 4.02583 148 (A)--V 2.72582 4.47066 149 (A)--V 2.73559 4.42439 150 (A)--V 2.81583 4.59964 151 (A)--V 2.88374 4.63268 152 (A)--V 2.91067 4.76730 153 (A)--V 3.06349 4.64145 154 (A)--V 3.17893 5.02934 155 (A)--V 3.28933 5.31317 156 (A)--V 3.32633 5.45044 157 (A)--V 4.04048 10.18314 158 (A)--V 4.09759 10.21122 159 (A)--V 4.12021 10.17330 160 (A)--V 4.13646 10.14651 161 (A)--V 4.16718 10.15869 162 (A)--V 4.24847 10.16387 163 (A)--V 4.31549 10.15822 164 (A)--V 4.48845 10.24490 165 (A)--V 4.62750 10.15392 166 (A)--V 4.71601 10.24445 Total kinetic energy from orbitals= 3.820619089072D+02 Exact polarizability: 175.730 -0.004 116.722 -0.005 -0.003 32.876 Approx polarizability: 378.543 -0.020 214.713 -0.010 -0.005 51.436 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106889 -0.000122901 0.000010055 2 6 0.000090642 -0.000115165 -0.000010179 3 6 0.000269275 0.000032125 0.000003270 4 6 0.000080599 0.000179957 0.000000760 5 6 0.000132721 -0.000120051 0.000000159 6 6 -0.000121994 -0.000121030 0.000000296 7 6 0.000182411 0.000164681 0.000000452 8 6 0.000091711 -0.000172848 -0.000002215 9 6 -0.000588459 0.000030306 0.000003792 10 6 0.000096949 0.000214982 -0.000008527 11 1 0.000050272 0.000014343 0.000001484 12 1 -0.000017977 0.000005477 0.000000244 13 1 -0.000064484 -0.000026769 0.000000631 14 1 0.000000444 -0.000040537 -0.000000694 15 1 -0.000016264 0.000033202 -0.000000159 16 1 -0.000006046 0.000004435 -0.000000086 17 1 -0.000038114 -0.000003923 0.000000198 18 1 -0.000034796 0.000043716 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588459 RMS 0.000117017 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000107( 1) -0.000123( 19) 0.000010( 37) 2 C 0.000091( 2) -0.000115( 20) -0.000010( 38) 3 C 0.000269( 3) 0.000032( 21) 0.000003( 39) 4 C 0.000081( 4) 0.000180( 22) 0.000001( 40) 5 C 0.000133( 5) -0.000120( 23) 0.000000( 41) 6 C -0.000122( 6) -0.000121( 24) 0.000000( 42) 7 C 0.000182( 7) 0.000165( 25) 0.000000( 43) 8 C 0.000092( 8) -0.000173( 26) -0.000002( 44) 9 C -0.000588( 9) 0.000030( 27) 0.000004( 45) 10 C 0.000097( 10) 0.000215( 28) -0.000009( 46) 11 H 0.000050( 11) 0.000014( 29) 0.000001( 47) 12 H -0.000018( 12) 0.000005( 30) 0.000000( 48) 13 H -0.000064( 13) -0.000027( 31) 0.000001( 49) 14 H 0.000000( 14) -0.000041( 32) -0.000001( 50) 15 H -0.000016( 15) 0.000033( 33) 0.000000( 51) 16 H -0.000006( 16) 0.000004( 34) 0.000000( 52) 17 H -0.000038( 17) -0.000004( 35) 0.000000( 53) 18 H -0.000035( 18) 0.000044( 36) 0.000001( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000588459 RMS 0.000117017 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3326581426 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 453.3326581426 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) = -385.839259104 A.U. after 10 cycles Convg = 0.8212D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.10916295D+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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 108.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20708 -10.20705 -10.20401 -10.19518 -10.19516 Alpha occ. eigenvalues -- -10.19397 -10.19371 -10.18648 -10.17202 -10.17200 Alpha occ. eigenvalues -- -0.86913 -0.81771 -0.78272 -0.73281 -0.69992 Alpha occ. eigenvalues -- -0.64341 -0.61489 -0.54795 -0.54242 -0.50924 Alpha occ. eigenvalues -- -0.49143 -0.45204 -0.44718 -0.40446 -0.39068 Alpha occ. eigenvalues -- -0.38279 -0.37387 -0.36979 -0.35368 -0.32925 Alpha occ. eigenvalues -- -0.32527 -0.29624 -0.22921 -0.19098 Alpha virt. eigenvalues -- -0.06675 -0.03432 0.08497 0.08554 0.11564 Alpha virt. eigenvalues -- 0.12447 0.13073 0.15414 0.15416 0.16633 Alpha virt. eigenvalues -- 0.17388 0.20020 0.20343 0.22269 0.27111 Alpha virt. eigenvalues -- 0.28696 0.30032 0.34193 0.36238 0.38405 Alpha virt. eigenvalues -- 0.42051 0.44409 0.45559 0.50559 0.51840 Alpha virt. eigenvalues -- 0.54380 0.55792 0.56154 0.56895 0.58369 Alpha virt. eigenvalues -- 0.60077 0.61005 0.61097 0.62049 0.62163 Alpha virt. eigenvalues -- 0.63211 0.63440 0.64128 0.66790 0.67653 Alpha virt. eigenvalues -- 0.69525 0.69984 0.74709 0.80202 0.82085 Alpha virt. eigenvalues -- 0.83652 0.84627 0.85391 0.85466 0.86046 Alpha virt. eigenvalues -- 0.87295 0.88736 0.90131 0.92427 0.96615 Alpha virt. eigenvalues -- 1.01248 1.01263 1.02927 1.03365 1.06457 Alpha virt. eigenvalues -- 1.07055 1.16271 1.16901 1.19190 1.28840 Alpha virt. eigenvalues -- 1.29067 1.29085 1.34788 1.36298 1.38506 Alpha virt. eigenvalues -- 1.39556 1.41907 1.44742 1.47175 1.47600 Alpha virt. eigenvalues -- 1.47884 1.51493 1.55944 1.60406 1.65696 Alpha virt. eigenvalues -- 1.66815 1.74034 1.78235 1.84306 1.86486 Alpha virt. eigenvalues -- 1.88819 1.91389 1.93434 1.93669 1.97088 Alpha virt. eigenvalues -- 2.00211 2.01271 2.05376 2.05716 2.11824 Alpha virt. eigenvalues -- 2.12651 2.17086 2.21338 2.22589 2.22955 Alpha virt. eigenvalues -- 2.25767 2.31124 2.34543 2.37215 2.41760 Alpha virt. eigenvalues -- 2.45211 2.47101 2.52918 2.54494 2.64256 Alpha virt. eigenvalues -- 2.66174 2.71540 2.72216 2.72477 2.73489 Alpha virt. eigenvalues -- 2.81550 2.88298 2.91093 3.06180 3.17881 Alpha virt. eigenvalues -- 3.28920 3.32784 4.04147 4.09631 4.12097 Alpha virt. eigenvalues -- 4.13648 4.16619 4.24890 4.31616 4.48679 Alpha virt. eigenvalues -- 4.62899 4.71573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.142232 0.509120 -0.112284 0.019056 -0.000609 0.000045 2 C 0.509120 4.916239 0.509036 0.006948 -0.000211 0.000008 3 C -0.112284 0.509036 5.142763 -0.100354 0.006766 0.000045 4 C 0.019056 0.006948 -0.100354 5.139999 0.476683 -0.029987 5 C -0.000609 -0.000211 0.006766 0.476683 4.913398 0.525409 6 C 0.000045 0.000008 0.000045 -0.029987 0.525409 4.859639 7 C 0.006779 -0.000211 -0.000613 -0.006809 -0.037006 0.525122 8 C -0.100029 0.006922 0.019031 -0.032588 -0.006874 -0.029934 9 C -0.033447 -0.029653 0.459351 0.441057 0.002296 -0.013961 10 C 0.459534 -0.029816 -0.033422 -0.049765 -0.009384 -0.013956 11 H 0.360027 -0.048470 0.005366 -0.000167 -0.000004 0.000005 12 H -0.044591 0.354293 -0.044600 -0.000159 0.000003 0.000000 13 H 0.005361 -0.048475 0.360059 -0.006465 0.000072 0.000005 14 H -0.000083 0.000086 -0.011058 0.352154 -0.048217 0.006004 15 H 0.000001 0.000003 -0.000178 -0.040348 0.357535 -0.041627 16 H 0.000001 0.000000 0.000001 0.005903 -0.041742 0.356016 17 H -0.000178 0.000003 0.000001 -0.000041 0.005820 -0.041615 18 H -0.011118 0.000089 -0.000082 -0.000330 -0.000049 0.005994 7 8 9 10 11 12 1 C 0.006779 -0.100029 -0.033447 0.459534 0.360027 -0.044591 2 C -0.000211 0.006922 -0.029653 -0.029816 -0.048470 0.354293 3 C -0.000613 0.019031 0.459351 -0.033422 0.005366 -0.044600 4 C -0.006809 -0.032588 0.441057 -0.049765 -0.000167 -0.000159 5 C -0.037006 -0.006874 0.002296 -0.009384 -0.000004 0.000003 6 C 0.525122 -0.029934 -0.013961 -0.013956 0.000005 0.000000 7 C 4.913520 0.476822 -0.009376 0.002266 0.000073 0.000003 8 C 0.476822 5.139256 -0.049727 0.441188 -0.006474 -0.000159 9 C -0.009376 -0.049727 4.805181 0.376166 0.005679 0.005393 10 C 0.002266 0.441188 0.376166 4.805399 -0.044820 0.005403 11 H 0.000073 -0.006474 0.005679 -0.044820 0.611079 -0.002718 12 H 0.000003 -0.000159 0.005393 0.005403 -0.002718 0.615911 13 H -0.000004 -0.000167 -0.044809 0.005678 -0.000112 -0.002719 14 H -0.000050 -0.000327 -0.043223 0.005487 0.000004 -0.000006 15 H 0.005819 -0.000041 0.004966 -0.000026 0.000000 0.000000 16 H -0.041775 0.005905 -0.000025 -0.000025 0.000000 0.000000 17 H 0.357545 -0.040347 -0.000026 0.004957 -0.000001 0.000000 18 H -0.048251 0.352190 0.005488 -0.043193 0.004828 -0.000006 13 14 15 16 17 18 1 C 0.005361 -0.000083 0.000001 0.000001 -0.000178 -0.011118 2 C -0.048475 0.000086 0.000003 0.000000 0.000003 0.000089 3 C 0.360059 -0.011058 -0.000178 0.000001 0.000001 -0.000082 4 C -0.006465 0.352154 -0.040348 0.005903 -0.000041 -0.000330 5 C 0.000072 -0.048217 0.357535 -0.041742 0.005820 -0.000049 6 C 0.000005 0.006004 -0.041627 0.356016 -0.041615 0.005994 7 C -0.000004 -0.000050 0.005819 -0.041775 0.357545 -0.048251 8 C -0.000167 -0.000327 -0.000041 0.005905 -0.040347 0.352190 9 C -0.044809 -0.043223 0.004966 -0.000025 -0.000026 0.005488 10 C 0.005678 0.005487 -0.000026 -0.000025 0.004957 -0.043193 11 H -0.000112 0.000004 0.000000 0.000000 -0.000001 0.004828 12 H -0.002719 -0.000006 0.000000 0.000000 0.000000 -0.000006 13 H 0.611042 0.004802 -0.000001 0.000000 0.000000 0.000004 14 H 0.004802 0.604339 -0.008005 -0.000197 0.000004 0.000005 15 H -0.000001 -0.008005 0.589915 -0.008638 -0.000186 0.000004 16 H 0.000000 -0.000197 -0.008638 0.584087 -0.008616 -0.000197 17 H 0.000000 0.000004 -0.000186 -0.008616 0.589806 -0.007982 18 H 0.000004 0.000005 0.000004 -0.000197 -0.007982 0.604307 Mulliken atomic charges: 1 1 C -0.199814 2 C -0.145909 3 C -0.199828 4 C -0.174787 5 C -0.143887 6 C -0.107212 7 C -0.143854 8 C -0.174646 9 C 0.118669 10 C 0.118330 11 H 0.115706 12 H 0.113952 13 H 0.115730 14 H 0.138282 15 H 0.140809 16 H 0.149301 17 H 0.140858 18 H 0.138301 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.084109 2 C -0.031958 3 C -0.084098 4 C -0.036505 5 C -0.003078 6 C 0.042089 7 C -0.002996 8 C -0.036345 9 C 0.118669 10 C 0.118330 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.178642 2 C 0.092459 3 C -0.178290 4 C 0.213860 5 C -0.164146 6 C 0.144757 7 C -0.163857 8 C 0.213215 9 C -0.056690 10 C -0.056391 11 H 0.029169 12 H 0.012706 13 H 0.029177 14 H 0.010891 15 H 0.013471 16 H 0.013751 17 H 0.013601 18 H 0.010960 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.149474 2 C 0.105165 3 C -0.149113 4 C 0.224751 5 C -0.150676 6 C 0.158508 7 C -0.150256 8 C 0.224175 9 C -0.056690 10 C -0.056391 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1308.6491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9008 Y= 0.0004 Z= 0.0001 Tot= 1.9008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3996 YY= -50.4974 ZZ= -62.3306 XY= 0.0003 XZ= -0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3430 YY= 4.2451 ZZ= -7.5881 XY= 0.0003 XZ= -0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1087 YYY= 0.0037 ZZZ= 0.0001 XYY= -3.9844 XXY= -0.0018 XXZ= 0.0007 XZZ= -1.4204 YZZ= 0.0006 YYZ= -0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1069.8183 YYYY= -512.5545 ZZZZ= -64.8634 XXXY= 0.0254 XXXZ= 0.0133 YYYX= -0.0043 YYYZ= 0.0065 ZZZX= 0.0200 ZZZY= 0.0099 XXYY= -269.2895 XXZZ= -228.1672 YYZZ= -114.5756 XXYZ= 0.0020 YYXZ= 0.0044 ZZXY= 0.0002 N-N= 4.533326581426D+02 E-N=-1.799672160732D+03 KE= 3.820610933820D+02 Exact polarizability: 175.170 -0.004 116.736 -0.004 -0.003 32.872 Approx polarizability: 374.397 -0.017 214.854 -0.010 -0.005 51.420 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000735603 -0.000152060 0.000010048 2 6 -0.000341199 0.000006736 -0.000010135 3 6 0.000821271 0.000233052 0.000003266 4 6 -0.000964200 0.000218417 0.000000797 5 6 0.000610093 0.000452012 0.000000135 6 6 -0.000379029 -0.000170237 0.000000317 7 6 0.000404089 -0.000166174 0.000000450 8 6 -0.000666876 -0.000073173 -0.000002179 9 6 -0.000306203 -0.001863748 0.000003844 10 6 -0.000064358 0.001602290 -0.000008625 11 1 -0.000079152 -0.000096653 0.000001519 12 1 0.000260463 -0.000011739 0.000000170 13 1 -0.000110950 0.000078247 0.000000643 14 1 -0.000055869 0.000009829 -0.000000690 15 1 0.000011486 -0.000167726 -0.000000165 16 1 0.000240563 -0.000002575 -0.000000103 17 1 0.000029326 0.000139742 0.000000185 18 1 -0.000145056 -0.000036241 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863748 RMS 0.000433552 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3326581426 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 453.3326581426 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) = -385.837686497 A.U. after 10 cycles Convg = 0.7177D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.10951603D+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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 8.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 108.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20847 -10.20783 -10.20780 -10.19839 -10.19837 Alpha occ. eigenvalues -- -10.19308 -10.19283 -10.18199 -10.16932 -10.16930 Alpha occ. eigenvalues -- -0.86801 -0.81971 -0.78388 -0.73314 -0.69959 Alpha occ. eigenvalues -- -0.64333 -0.61509 -0.54600 -0.54237 -0.50985 Alpha occ. eigenvalues -- -0.49289 -0.45231 -0.44898 -0.40381 -0.39129 Alpha occ. eigenvalues -- -0.38238 -0.37006 -0.36956 -0.35655 -0.32889 Alpha occ. eigenvalues -- -0.32676 -0.29742 -0.22794 -0.18994 Alpha virt. eigenvalues -- -0.06750 -0.03527 0.07626 0.08881 0.11292 Alpha virt. eigenvalues -- 0.12821 0.13403 0.15394 0.15475 0.16668 Alpha virt. eigenvalues -- 0.17831 0.19750 0.20066 0.22255 0.26969 Alpha virt. eigenvalues -- 0.28896 0.30364 0.33863 0.36217 0.38495 Alpha virt. eigenvalues -- 0.41785 0.44407 0.45814 0.50333 0.51727 Alpha virt. eigenvalues -- 0.54328 0.56004 0.56257 0.56920 0.58422 Alpha virt. eigenvalues -- 0.60162 0.61179 0.61292 0.61724 0.62020 Alpha virt. eigenvalues -- 0.63001 0.63137 0.64300 0.66981 0.67571 Alpha virt. eigenvalues -- 0.69729 0.69976 0.74515 0.80283 0.82304 Alpha virt. eigenvalues -- 0.83520 0.84610 0.85515 0.85553 0.86410 Alpha virt. eigenvalues -- 0.86634 0.87979 0.90624 0.92790 0.96585 Alpha virt. eigenvalues -- 1.00701 1.00893 1.02942 1.03527 1.06340 Alpha virt. eigenvalues -- 1.07088 1.15797 1.17074 1.19763 1.28713 Alpha virt. eigenvalues -- 1.29077 1.29129 1.34763 1.36415 1.38576 Alpha virt. eigenvalues -- 1.39397 1.41758 1.44437 1.47460 1.47847 Alpha virt. eigenvalues -- 1.48071 1.51249 1.55808 1.60861 1.65601 Alpha virt. eigenvalues -- 1.66702 1.74118 1.77919 1.84329 1.86437 Alpha virt. eigenvalues -- 1.88899 1.91034 1.93574 1.93764 1.97051 Alpha virt. eigenvalues -- 2.00153 2.01278 2.05130 2.05586 2.11800 Alpha virt. eigenvalues -- 2.12758 2.16787 2.21635 2.22712 2.22918 Alpha virt. eigenvalues -- 2.26062 2.31151 2.34479 2.37389 2.41681 Alpha virt. eigenvalues -- 2.45204 2.46873 2.53165 2.54310 2.64129 Alpha virt. eigenvalues -- 2.66099 2.71384 2.72051 2.72690 2.73626 Alpha virt. eigenvalues -- 2.81610 2.88446 2.91043 3.06514 3.17903 Alpha virt. eigenvalues -- 3.28944 3.32481 4.03943 4.09876 4.11941 Alpha virt. eigenvalues -- 4.13648 4.16814 4.24804 4.31482 4.49006 Alpha virt. eigenvalues -- 4.62602 4.71628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.129572 0.508982 -0.110136 0.018759 -0.000595 0.000054 2 C 0.508982 4.902499 0.508906 0.006745 -0.000224 0.000006 3 C -0.110136 0.508906 5.130078 -0.098351 0.006837 0.000054 4 C 0.018759 0.006745 -0.098351 5.137690 0.474253 -0.029096 5 C -0.000595 -0.000224 0.006837 0.474253 4.923120 0.525647 6 C 0.000054 0.000006 0.000054 -0.029096 0.525647 4.867946 7 C 0.006849 -0.000224 -0.000599 -0.006499 -0.036217 0.525353 8 C -0.098027 0.006718 0.018734 -0.032774 -0.006564 -0.029041 9 C -0.035426 -0.030393 0.461231 0.444541 0.002217 -0.014071 10 C 0.461406 -0.030559 -0.035400 -0.050492 -0.009596 -0.014067 11 H 0.362413 -0.044990 0.005207 -0.000162 -0.000004 0.000005 12 H -0.041628 0.358953 -0.041635 -0.000148 0.000003 0.000000 13 H 0.005202 -0.044993 0.362449 -0.006145 0.000081 0.000005 14 H -0.000092 0.000096 -0.010917 0.351091 -0.050010 0.006079 15 H 0.000001 0.000003 -0.000185 -0.040437 0.354537 -0.044674 16 H 0.000002 0.000000 0.000002 0.006141 -0.044248 0.351741 17 H -0.000185 0.000003 0.000001 -0.000052 0.006051 -0.044661 18 H -0.010978 0.000099 -0.000091 -0.000325 -0.000047 0.006070 7 8 9 10 11 12 1 C 0.006849 -0.098027 -0.035426 0.461406 0.362413 -0.041628 2 C -0.000224 0.006718 -0.030393 -0.030559 -0.044990 0.358953 3 C -0.000599 0.018734 0.461231 -0.035400 0.005207 -0.041635 4 C -0.006499 -0.032774 0.444541 -0.050492 -0.000162 -0.000148 5 C -0.036217 -0.006564 0.002217 -0.009596 -0.000004 0.000003 6 C 0.525353 -0.029041 -0.014071 -0.014067 0.000005 0.000000 7 C 4.923264 0.474395 -0.009589 0.002183 0.000082 0.000003 8 C 0.474395 5.136950 -0.050453 0.444667 -0.006154 -0.000148 9 C -0.009589 -0.050453 4.807234 0.372837 0.005465 0.005109 10 C 0.002183 0.444667 0.372837 4.807492 -0.045613 0.005118 11 H 0.000082 -0.006154 0.005465 -0.045613 0.592100 -0.002519 12 H 0.000003 -0.000148 0.005109 0.005118 -0.002519 0.577269 13 H -0.000004 -0.000161 -0.045599 0.005464 -0.000108 -0.002521 14 H -0.000048 -0.000323 -0.040340 0.005559 0.000003 -0.000005 15 H 0.006050 -0.000052 0.005011 -0.000017 0.000000 0.000000 16 H -0.044284 0.006143 -0.000033 -0.000034 0.000000 0.000000 17 H 0.354546 -0.040439 -0.000017 0.005003 -0.000002 0.000000 18 H -0.050043 0.351128 0.005560 -0.040312 0.004702 -0.000005 13 14 15 16 17 18 1 C 0.005202 -0.000092 0.000001 0.000002 -0.000185 -0.010978 2 C -0.044993 0.000096 0.000003 0.000000 0.000003 0.000099 3 C 0.362449 -0.010917 -0.000185 0.000002 0.000001 -0.000091 4 C -0.006145 0.351091 -0.040437 0.006141 -0.000052 -0.000325 5 C 0.000081 -0.050010 0.354537 -0.044248 0.006051 -0.000047 6 C 0.000005 0.006079 -0.044674 0.351741 -0.044661 0.006070 7 C -0.000004 -0.000048 0.006050 -0.044284 0.354546 -0.050043 8 C -0.000161 -0.000323 -0.000052 0.006143 -0.040439 0.351128 9 C -0.045599 -0.040340 0.005011 -0.000033 -0.000017 0.005560 10 C 0.005464 0.005559 -0.000017 -0.000034 0.005003 -0.040312 11 H -0.000108 0.000003 0.000000 0.000000 -0.000002 0.004702 12 H -0.002521 -0.000005 0.000000 0.000000 0.000000 -0.000005 13 H 0.592028 0.004676 -0.000002 0.000000 0.000000 0.000003 14 H 0.004676 0.604097 -0.008208 -0.000209 0.000004 0.000005 15 H -0.000002 -0.008208 0.614364 -0.009302 -0.000199 0.000004 16 H 0.000000 -0.000209 -0.009302 0.620222 -0.009278 -0.000208 17 H 0.000000 0.000004 -0.000199 -0.009278 0.614270 -0.008184 18 H 0.000003 0.000005 0.000004 -0.000208 -0.008184 0.604059 Mulliken atomic charges: 1 1 C -0.196171 2 C -0.141627 3 C -0.196184 4 C -0.174737 5 C -0.145241 6 C -0.107352 7 C -0.145219 8 C -0.174599 9 C 0.116717 10 C 0.116362 11 H 0.129574 12 H 0.142156 13 H 0.129624 14 H 0.138541 15 H 0.123105 16 H 0.123345 17 H 0.123140 18 H 0.138566 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.066597 2 C 0.000528 3 C -0.066560 4 C -0.036196 5 C -0.022136 6 C 0.015993 7 C -0.022079 8 C -0.036033 9 C 0.116717 10 C 0.116362 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.166391 2 C 0.096204 3 C -0.166126 4 C 0.214456 5 C -0.167248 6 C 0.133207 7 C -0.167091 8 C 0.213964 9 C -0.059553 10 C -0.059368 11 H 0.040235 12 H 0.038274 13 H 0.040271 14 H 0.011045 15 H -0.001678 16 H -0.009762 17 H -0.001562 18 H 0.011124 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.126155 2 C 0.134477 3 C -0.125855 4 C 0.225501 5 C -0.168926 6 C 0.123444 7 C -0.168653 8 C 0.225088 9 C -0.059553 10 C -0.059368 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1308.6378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2127 Y= 0.0004 Z= 0.0000 Tot= 0.2127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.2533 YY= -50.6286 ZZ= -62.3305 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4842 YY= 4.1088 ZZ= -7.5931 XY= 0.0000 XZ= -0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3178 YYY= 0.0032 ZZZ= 0.0000 XYY= -0.4378 XXY= -0.0011 XXZ= 0.0003 XZZ= -0.2684 YZZ= 0.0006 YYZ= -0.0003 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1065.8696 YYYY= -513.2458 ZZZZ= -64.8628 XXXY= 0.0211 XXXZ= 0.0135 YYYX= -0.0045 YYYZ= 0.0066 ZZZX= 0.0201 ZZZY= 0.0099 XXYY= -270.4977 XXZZ= -227.9924 YYZZ= -114.6800 XXYZ= 0.0021 YYXZ= 0.0044 ZZXY= -0.0002 N-N= 4.533326581426D+02 E-N=-1.799663809941D+03 KE= 3.820627626790D+02 Exact polarizability: 176.277 -0.005 116.707 -0.005 -0.003 32.879 Approx polarizability: 382.713 -0.022 214.599 -0.010 -0.005 51.452 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000653126 -0.000184378 0.000010056 2 6 0.000663787 0.000009605 -0.000010214 3 6 -0.000561757 0.000265445 0.000003272 4 6 0.000767665 0.000129684 0.000000722 5 6 -0.000261213 -0.000357935 0.000000180 6 6 0.000422666 -0.000168579 0.000000275 7 6 -0.000465178 0.000639849 0.000000454 8 6 0.001061601 0.000015678 -0.000002251 9 6 -0.000428618 0.000916495 0.000003740 10 6 -0.000187423 -0.001179229 -0.000008426 11 1 0.000125107 0.000184978 0.000001449 12 1 -0.000231718 -0.000011465 0.000000316 13 1 0.000092733 -0.000204085 0.000000618 14 1 0.000122663 -0.000054962 -0.000000697 15 1 -0.000105500 0.000193263 -0.000000154 16 1 -0.000307482 -0.000002240 -0.000000066 17 1 -0.000087601 -0.000220833 0.000000213 18 1 0.000033395 0.000028710 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001179229 RMS 0.000356760 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3326581426 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 453.3326581426 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) = -385.838367158 A.U. after 11 cycles Convg = 0.8587D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.10947080D+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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 108.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20899 -10.20623 -10.20593 -10.19813 -10.19544 Alpha occ. eigenvalues -- -10.19407 -10.19272 -10.18421 -10.17174 -10.16953 Alpha occ. eigenvalues -- -0.86856 -0.81873 -0.78328 -0.73297 -0.69974 Alpha occ. eigenvalues -- -0.64336 -0.61500 -0.54692 -0.54239 -0.50954 Alpha occ. eigenvalues -- -0.49221 -0.45223 -0.44804 -0.40411 -0.39081 Alpha occ. eigenvalues -- -0.38257 -0.37194 -0.36993 -0.35505 -0.32909 Alpha occ. eigenvalues -- -0.32605 -0.29680 -0.22859 -0.19044 Alpha virt. eigenvalues -- -0.06713 -0.03481 0.08024 0.08725 0.11454 Alpha virt. eigenvalues -- 0.12925 0.12936 0.15420 0.15449 0.16663 Alpha virt. eigenvalues -- 0.17717 0.19635 0.20325 0.22269 0.27049 Alpha virt. eigenvalues -- 0.28776 0.30215 0.34030 0.36226 0.38446 Alpha virt. eigenvalues -- 0.41918 0.44407 0.45688 0.50445 0.51782 Alpha virt. eigenvalues -- 0.54357 0.55895 0.56203 0.56919 0.58397 Alpha virt. eigenvalues -- 0.60158 0.61110 0.61137 0.61881 0.62093 Alpha virt. eigenvalues -- 0.63178 0.63222 0.64210 0.66886 0.67619 Alpha virt. eigenvalues -- 0.69619 0.69976 0.74609 0.80244 0.82149 Alpha virt. eigenvalues -- 0.83750 0.84595 0.85249 0.85553 0.86277 Alpha virt. eigenvalues -- 0.86937 0.88395 0.90391 0.92610 0.96601 Alpha virt. eigenvalues -- 1.00852 1.01199 1.02930 1.03446 1.06388 Alpha virt. eigenvalues -- 1.07079 1.16035 1.16989 1.19476 1.28763 Alpha virt. eigenvalues -- 1.29094 1.29095 1.34780 1.36355 1.38542 Alpha virt. eigenvalues -- 1.39474 1.41832 1.44589 1.47316 1.47725 Alpha virt. eigenvalues -- 1.47983 1.51370 1.55875 1.60635 1.65648 Alpha virt. eigenvalues -- 1.66759 1.74076 1.78076 1.84322 1.86458 Alpha virt. eigenvalues -- 1.88858 1.91209 1.93508 1.93715 1.97069 Alpha virt. eigenvalues -- 2.00185 2.01273 2.05253 2.05651 2.11812 Alpha virt. eigenvalues -- 2.12704 2.16937 2.21487 2.22651 2.22936 Alpha virt. eigenvalues -- 2.25916 2.31138 2.34508 2.37307 2.41721 Alpha virt. eigenvalues -- 2.45206 2.46985 2.53043 2.54403 2.64193 Alpha virt. eigenvalues -- 2.66136 2.71463 2.72133 2.72577 2.73562 Alpha virt. eigenvalues -- 2.81583 2.88372 2.91066 3.06348 3.17892 Alpha virt. eigenvalues -- 3.28930 3.32634 4.04044 4.09757 4.12021 Alpha virt. eigenvalues -- 4.13644 4.16718 4.24847 4.31548 4.48844 Alpha virt. eigenvalues -- 4.62749 4.71601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128340 0.509618 -0.111185 0.018965 -0.000589 0.000036 2 C 0.509618 4.909227 0.508418 0.006790 -0.000209 0.000007 3 C -0.111185 0.508418 5.143862 -0.099818 0.006844 0.000063 4 C 0.018965 0.006790 -0.099818 5.144024 0.475432 -0.029221 5 C -0.000589 -0.000209 0.006844 0.475432 4.922576 0.524739 6 C 0.000036 0.000007 0.000063 -0.029221 0.524739 4.863704 7 C 0.006774 -0.000226 -0.000618 -0.006544 -0.036616 0.525967 8 C -0.098558 0.006879 0.018820 -0.032682 -0.006835 -0.029800 9 C -0.034417 -0.030290 0.459477 0.442807 0.002571 -0.013769 10 C 0.461472 -0.029917 -0.034497 -0.050303 -0.009565 -0.014256 11 H 0.362934 -0.045792 0.005192 -0.000162 -0.000004 0.000005 12 H -0.041953 0.356819 -0.044217 -0.000151 0.000003 0.000000 13 H 0.005374 -0.047647 0.359423 -0.006563 0.000073 0.000005 14 H -0.000099 0.000082 -0.011438 0.349087 -0.050832 0.006116 15 H 0.000001 0.000003 -0.000187 -0.041874 0.354608 -0.043452 16 H 0.000002 0.000000 0.000001 0.006059 -0.043989 0.354045 17 H -0.000177 0.000003 0.000001 -0.000042 0.005883 -0.042781 18 H -0.010619 0.000102 -0.000076 -0.000327 -0.000043 0.005959 7 8 9 10 11 12 1 C 0.006774 -0.098558 -0.034417 0.461472 0.362934 -0.041953 2 C -0.000226 0.006879 -0.030290 -0.029917 -0.045792 0.356819 3 C -0.000618 0.018820 0.459477 -0.034497 0.005192 -0.044217 4 C -0.006544 -0.032682 0.442807 -0.050303 -0.000162 -0.000151 5 C -0.036616 -0.006835 0.002571 -0.009565 -0.000004 0.000003 6 C 0.525967 -0.029800 -0.013769 -0.014256 0.000005 0.000000 7 C 4.914060 0.475759 -0.009411 0.001909 0.000081 0.000003 8 C 0.475759 5.132990 -0.049889 0.442893 -0.006067 -0.000156 9 C -0.009411 -0.049889 4.804913 0.374456 0.005459 0.005363 10 C 0.001909 0.442893 0.374456 4.807735 -0.044134 0.005144 11 H 0.000081 -0.006067 0.005459 -0.044134 0.587754 -0.002547 12 H 0.000003 -0.000156 0.005363 0.005144 -0.002547 0.596207 13 H -0.000004 -0.000167 -0.046344 0.005687 -0.000110 -0.002688 14 H -0.000054 -0.000326 -0.041863 0.005677 0.000003 -0.000006 15 H 0.005984 -0.000051 0.005089 -0.000023 0.000000 0.000000 16 H -0.041998 0.005984 -0.000036 -0.000022 0.000000 0.000000 17 H 0.357465 -0.038972 -0.000020 0.004883 -0.000002 0.000000 18 H -0.047494 0.353928 0.005374 -0.041639 0.004545 -0.000005 13 14 15 16 17 18 1 C 0.005374 -0.000099 0.000001 0.000002 -0.000177 -0.010619 2 C -0.047647 0.000082 0.000003 0.000000 0.000003 0.000102 3 C 0.359423 -0.011438 -0.000187 0.000001 0.000001 -0.000076 4 C -0.006563 0.349087 -0.041874 0.006059 -0.000042 -0.000327 5 C 0.000073 -0.050832 0.354608 -0.043989 0.005883 -0.000043 6 C 0.000005 0.006116 -0.043452 0.354045 -0.042781 0.005959 7 C -0.000004 -0.000054 0.005984 -0.041998 0.357465 -0.047494 8 C -0.000167 -0.000326 -0.000051 0.005984 -0.038972 0.353928 9 C -0.046344 -0.041863 0.005089 -0.000036 -0.000020 0.005374 10 C 0.005687 0.005677 -0.000023 -0.000022 0.004883 -0.041639 11 H -0.000110 0.000003 0.000000 0.000000 -0.000002 0.004545 12 H -0.002688 -0.000006 0.000000 0.000000 0.000000 -0.000005 13 H 0.615626 0.004965 -0.000001 0.000000 0.000000 0.000003 14 H 0.004965 0.619818 -0.008362 -0.000207 0.000004 0.000005 15 H -0.000001 -0.008362 0.614522 -0.009106 -0.000192 0.000004 16 H 0.000000 -0.000207 -0.009106 0.601836 -0.008801 -0.000199 17 H 0.000000 0.000004 -0.000192 -0.008801 0.589657 -0.007834 18 H 0.000003 0.000005 0.000004 -0.000199 -0.007834 0.589043 Mulliken atomic charges: 1 1 C -0.195917 2 C -0.143865 3 C -0.200064 4 C -0.175477 5 C -0.144046 6 C -0.107366 7 C -0.145036 8 C -0.173750 9 C 0.120529 10 C 0.114502 11 H 0.132844 12 H 0.128184 13 H 0.112368 14 H 0.127430 15 H 0.123038 16 H 0.136431 17 H 0.140924 18 H 0.149272 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063073 2 C -0.015681 3 C -0.087697 4 C -0.048047 5 C -0.021009 6 C 0.029065 7 C -0.004112 8 C -0.024478 9 C 0.120529 10 C 0.114502 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.174850 2 C 0.094305 3 C -0.170026 4 C 0.216497 5 C -0.169038 6 C 0.138943 7 C -0.162260 8 C 0.211696 9 C -0.061315 10 C -0.054783 11 H 0.042501 12 H 0.025569 13 H 0.026845 14 H 0.002384 15 H -0.001711 16 H 0.002074 17 H 0.013631 18 H 0.019540 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.132350 2 C 0.119874 3 C -0.143181 4 C 0.218880 5 C -0.170749 6 C 0.141017 7 C -0.148630 8 C 0.231236 9 C -0.061315 10 C -0.054783 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1308.6419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0581 Y= -0.5602 Z= 0.0001 Tot= 1.1972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3214 YY= -50.5662 ZZ= -62.3304 XY= 0.0655 XZ= -0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4179 YY= 4.1732 ZZ= -7.5911 XY= 0.0655 XZ= -0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3999 YYY= -3.6402 ZZZ= 0.0001 XYY= -2.2157 XXY= -2.1165 XXZ= 0.0005 XZZ= -0.8455 YZZ= -0.3297 YYZ= -0.0001 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.6874 YYYY= -512.9516 ZZZZ= -64.8627 XXXY= 0.4979 XXXZ= 0.0133 YYYX= 0.5435 YYYZ= 0.0065 ZZZX= 0.0200 ZZZY= 0.0099 XXYY= -269.8993 XXZZ= -228.0762 YYZZ= -114.6290 XXYZ= 0.0020 YYXZ= 0.0044 ZZXY= 0.0442 N-N= 4.533326581426D+02 E-N=-1.799667906244D+03 KE= 3.820619156950D+02 Exact polarizability: 175.730 0.010 116.723 -0.005 -0.003 32.875 Approx polarizability: 378.561 0.095 214.727 -0.010 -0.005 51.436 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222481 -0.000287138 0.000010107 2 6 0.000151918 -0.000201778 -0.000010183 3 6 -0.000057057 0.000107347 0.000003275 4 6 -0.000472766 -0.000274896 0.000000788 5 6 0.000689542 0.000248953 0.000000140 6 6 0.000028187 -0.000647435 0.000000325 7 6 -0.000557642 0.000457811 0.000000483 8 6 0.000579222 -0.000463046 -0.000002225 9 6 -0.000483117 -0.000114376 0.000003778 10 6 -0.000003630 0.000543808 -0.000008545 11 1 -0.000011065 0.000192375 0.000001458 12 1 -0.000014500 -0.000173388 0.000000246 13 1 0.000020765 0.000104208 0.000000622 14 1 0.000124305 0.000207553 -0.000000704 15 1 -0.000197617 0.000136759 -0.000000166 16 1 -0.000007478 -0.000099680 -0.000000094 17 1 0.000131085 0.000073870 0.000000178 18 1 -0.000142632 0.000189053 0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689542 RMS 0.000249581 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3326581426 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 453.3326581426 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) = -385.838367728 A.U. after 11 cycles Convg = 0.8603D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.10947114D+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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 108.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20896 -10.20623 -10.20596 -10.19812 -10.19545 Alpha occ. eigenvalues -- -10.19406 -10.19273 -10.18421 -10.17173 -10.16955 Alpha occ. eigenvalues -- -0.86856 -0.81873 -0.78328 -0.73297 -0.69974 Alpha occ. eigenvalues -- -0.64336 -0.61500 -0.54692 -0.54239 -0.50954 Alpha occ. eigenvalues -- -0.49222 -0.45222 -0.44804 -0.40411 -0.39080 Alpha occ. eigenvalues -- -0.38257 -0.37195 -0.36993 -0.35504 -0.32909 Alpha occ. eigenvalues -- -0.32605 -0.29680 -0.22859 -0.19044 Alpha virt. eigenvalues -- -0.06713 -0.03482 0.08024 0.08725 0.11453 Alpha virt. eigenvalues -- 0.12927 0.12935 0.15418 0.15450 0.16665 Alpha virt. eigenvalues -- 0.17716 0.19635 0.20323 0.22270 0.27049 Alpha virt. eigenvalues -- 0.28777 0.30214 0.34030 0.36226 0.38447 Alpha virt. eigenvalues -- 0.41917 0.44406 0.45690 0.50445 0.51782 Alpha virt. eigenvalues -- 0.54357 0.55896 0.56203 0.56919 0.58398 Alpha virt. eigenvalues -- 0.60157 0.61108 0.61137 0.61884 0.62093 Alpha virt. eigenvalues -- 0.63172 0.63227 0.64210 0.66887 0.67619 Alpha virt. eigenvalues -- 0.69619 0.69976 0.74609 0.80244 0.82149 Alpha virt. eigenvalues -- 0.83748 0.84594 0.85243 0.85567 0.86272 Alpha virt. eigenvalues -- 0.86938 0.88393 0.90389 0.92610 0.96600 Alpha virt. eigenvalues -- 1.00837 1.01212 1.02933 1.03446 1.06390 Alpha virt. eigenvalues -- 1.07077 1.16035 1.16989 1.19476 1.28765 Alpha virt. eigenvalues -- 1.29093 1.29094 1.34781 1.36355 1.38542 Alpha virt. eigenvalues -- 1.39474 1.41833 1.44588 1.47316 1.47725 Alpha virt. eigenvalues -- 1.47983 1.51370 1.55875 1.60635 1.65647 Alpha virt. eigenvalues -- 1.66759 1.74076 1.78077 1.84322 1.86458 Alpha virt. eigenvalues -- 1.88858 1.91209 1.93506 1.93717 1.97070 Alpha virt. eigenvalues -- 2.00185 2.01273 2.05252 2.05651 2.11809 Alpha virt. eigenvalues -- 2.12706 2.16937 2.21488 2.22652 2.22936 Alpha virt. eigenvalues -- 2.25916 2.31137 2.34508 2.37307 2.41721 Alpha virt. eigenvalues -- 2.45206 2.46986 2.53043 2.54403 2.64193 Alpha virt. eigenvalues -- 2.66136 2.71463 2.72133 2.72580 2.73558 Alpha virt. eigenvalues -- 2.81583 2.88373 2.91067 3.06347 3.17893 Alpha virt. eigenvalues -- 3.28931 3.32634 4.04044 4.09757 4.12021 Alpha virt. eigenvalues -- 4.13644 4.16718 4.24846 4.31548 4.48844 Alpha virt. eigenvalues -- 4.62749 4.71601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143339 0.508498 -0.111186 0.018845 -0.000615 0.000063 2 C 0.508498 4.909246 0.509537 0.006905 -0.000226 0.000007 3 C -0.111186 0.509537 5.128854 -0.098878 0.006762 0.000036 4 C 0.018845 0.006905 -0.098878 5.133728 0.475615 -0.029853 5 C -0.000615 -0.000226 0.006762 0.475615 4.913938 0.526257 6 C 0.000063 0.000007 0.000036 -0.029853 0.526257 4.863701 7 C 0.006856 -0.000209 -0.000593 -0.006770 -0.036617 0.524447 8 C -0.099489 0.006764 0.018940 -0.032683 -0.006609 -0.029168 9 C -0.034521 -0.029753 0.461292 0.442770 0.001939 -0.014260 10 C 0.459655 -0.030456 -0.034390 -0.049931 -0.009418 -0.013764 11 H 0.359384 -0.047646 0.005379 -0.000168 -0.000004 0.000005 12 H -0.044210 0.356816 -0.041962 -0.000156 0.000003 0.000000 13 H 0.005188 -0.045799 0.362964 -0.006059 0.000080 0.000005 14 H -0.000077 0.000100 -0.010561 0.353892 -0.047463 0.005968 15 H 0.000001 0.000003 -0.000177 -0.038974 0.357458 -0.042791 16 H 0.000001 0.000000 0.000002 0.005982 -0.041963 0.354046 17 H -0.000187 0.000003 0.000001 -0.000051 0.005984 -0.043439 18 H -0.011502 0.000085 -0.000098 -0.000329 -0.000053 0.006106 7 8 9 10 11 12 1 C 0.006856 -0.099489 -0.034521 0.459655 0.359384 -0.044210 2 C -0.000209 0.006764 -0.029753 -0.030456 -0.047646 0.356816 3 C -0.000593 0.018940 0.461292 -0.034390 0.005379 -0.041962 4 C -0.006770 -0.032683 0.442770 -0.049931 -0.000168 -0.000156 5 C -0.036617 -0.006609 0.001939 -0.009418 -0.000004 0.000003 6 C 0.524447 -0.029168 -0.014260 -0.013764 0.000005 0.000000 7 C 4.922720 0.475569 -0.009557 0.002538 0.000075 0.000003 8 C 0.475569 5.143281 -0.050268 0.442940 -0.006573 -0.000150 9 C -0.009557 -0.050268 4.807481 0.374462 0.005688 0.005135 10 C 0.002538 0.442940 0.374462 4.805135 -0.046353 0.005372 11 H 0.000075 -0.006573 0.005688 -0.046353 0.615688 -0.002687 12 H 0.000003 -0.000150 0.005135 0.005372 -0.002687 0.596227 13 H -0.000004 -0.000161 -0.044118 0.005458 -0.000110 -0.002549 14 H -0.000044 -0.000324 -0.041661 0.005374 0.000003 -0.000005 15 H 0.005883 -0.000042 0.004891 -0.000020 0.000000 0.000000 16 H -0.044023 0.006061 -0.000021 -0.000037 0.000000 0.000000 17 H 0.354620 -0.041877 -0.000023 0.005080 -0.000001 0.000000 18 H -0.050869 0.349123 0.005678 -0.041827 0.004993 -0.000006 13 14 15 16 17 18 1 C 0.005188 -0.000077 0.000001 0.000001 -0.000187 -0.011502 2 C -0.045799 0.000100 0.000003 0.000000 0.000003 0.000085 3 C 0.362964 -0.010561 -0.000177 0.000002 0.000001 -0.000098 4 C -0.006059 0.353892 -0.038974 0.005982 -0.000051 -0.000329 5 C 0.000080 -0.047463 0.357458 -0.041963 0.005984 -0.000053 6 C 0.000005 0.005968 -0.042791 0.354046 -0.043439 0.006106 7 C -0.000004 -0.000044 0.005883 -0.044023 0.354620 -0.050869 8 C -0.000161 -0.000324 -0.000042 0.006061 -0.041877 0.349123 9 C -0.044118 -0.041661 0.004891 -0.000021 -0.000023 0.005678 10 C 0.005458 0.005374 -0.000020 -0.000037 0.005080 -0.041827 11 H -0.000110 0.000003 0.000000 0.000000 -0.000001 0.004993 12 H -0.002549 -0.000005 0.000000 0.000000 0.000000 -0.000006 13 H 0.587705 0.004520 -0.000002 0.000000 0.000000 0.000003 14 H 0.004520 0.589070 -0.007857 -0.000199 0.000004 0.000005 15 H -0.000002 -0.007857 0.589755 -0.008823 -0.000192 0.000004 16 H 0.000000 -0.000199 -0.008823 0.601827 -0.009083 -0.000207 17 H 0.000000 0.000004 -0.000192 -0.009083 0.614415 -0.008338 18 H 0.000003 0.000005 0.000004 -0.000207 -0.008338 0.619774 Mulliken atomic charges: 1 1 C -0.200044 2 C -0.143873 3 C -0.195924 4 C -0.173886 5 C -0.145069 6 C -0.107366 7 C -0.144024 8 C -0.175335 9 C 0.114848 10 C 0.120182 11 H 0.112327 12 H 0.128170 13 H 0.132878 14 H 0.149256 15 H 0.140884 16 H 0.136437 17 H 0.123082 18 H 0.127457 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.087717 2 C -0.015703 3 C -0.063046 4 C -0.024630 5 C -0.004185 6 C 0.029071 7 C -0.020942 8 C -0.047877 9 C 0.114848 10 C 0.120182 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.170309 2 C 0.094249 3 C -0.174513 4 C 0.212284 5 C -0.162482 6 C 0.138921 7 C -0.168812 8 C 0.215945 9 C -0.055041 10 C -0.061088 11 H 0.026823 12 H 0.025557 13 H 0.042522 14 H 0.019475 15 H 0.013510 16 H 0.002079 17 H -0.001586 18 H 0.002467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.143486 2 C 0.119806 3 C -0.131991 4 C 0.231758 5 C -0.148972 6 C 0.141000 7 C -0.170398 8 C 0.218411 9 C -0.055041 10 C -0.061088 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1308.6419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0581 Y= 0.5610 Z= 0.0000 Tot= 1.1976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3217 YY= -50.5658 ZZ= -62.3304 XY= -0.0652 XZ= -0.0003 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4176 YY= 4.1735 ZZ= -7.5911 XY= -0.0652 XZ= -0.0003 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3997 YYY= 3.6470 ZZZ= 0.0001 XYY= -2.2161 XXY= 2.1136 XXZ= 0.0004 XZZ= -0.8455 YZZ= 0.3310 YYZ= -0.0003 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.6938 YYYY= -512.9472 ZZZZ= -64.8627 XXXY= -0.4515 XXXZ= 0.0135 YYYX= -0.5522 YYYZ= 0.0065 ZZZX= 0.0201 ZZZY= 0.0099 XXYY= -269.8979 XXZZ= -228.0766 YYZZ= -114.6288 XXYZ= 0.0020 YYXZ= 0.0045 ZZXY= -0.0442 N-N= 4.533326581426D+02 E-N=-1.799667918811D+03 KE= 3.820619144707D+02 Exact polarizability: 175.729 -0.019 116.723 -0.005 -0.003 32.875 Approx polarizability: 378.556 -0.134 214.727 -0.010 -0.005 51.436 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144333 -0.000025262 0.000009999 2 6 0.000151969 0.000218174 -0.000010173 3 6 0.000312334 0.000367115 0.000003266 4 6 0.000283222 0.000609791 0.000000733 5 6 -0.000352394 -0.000174103 0.000000178 6 6 0.000027330 0.000308728 0.000000268 7 6 0.000485095 0.000034945 0.000000420 8 6 -0.000177821 0.000418646 -0.000002206 9 6 -0.000246286 -0.000807891 0.000003805 10 6 -0.000242601 -0.000145666 -0.000008507 11 1 0.000052261 -0.000123380 0.000001510 12 1 -0.000014141 0.000150199 0.000000241 13 1 -0.000043763 -0.000210775 0.000000639 14 1 -0.000052693 -0.000215840 -0.000000684 15 1 0.000113120 -0.000102186 -0.000000153 16 1 -0.000007295 0.000094854 -0.000000077 17 1 -0.000179805 -0.000163967 0.000000220 18 1 0.000035799 -0.000233382 0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807891 RMS 0.000217218 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3326581426 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 453.3326581430 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) = -385.838217712 A.U. after 8 cycles Convg = 0.5867D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.10933524D+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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 108.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20746 -10.20743 -10.20623 -10.19678 -10.19676 Alpha occ. eigenvalues -- -10.19351 -10.19325 -10.18420 -10.17064 -10.17062 Alpha occ. eigenvalues -- -0.86853 -0.81870 -0.78328 -0.73295 -0.69973 Alpha occ. eigenvalues -- -0.64335 -0.61498 -0.54689 -0.54238 -0.50954 Alpha occ. eigenvalues -- -0.49216 -0.45218 -0.44806 -0.40409 -0.39080 Alpha occ. eigenvalues -- -0.38254 -0.37195 -0.36986 -0.35516 -0.32911 Alpha occ. eigenvalues -- -0.32602 -0.29681 -0.22858 -0.19044 Alpha virt. eigenvalues -- -0.06712 -0.03480 0.08076 0.08725 0.11445 Alpha virt. eigenvalues -- 0.12939 0.12951 0.15444 0.15445 0.16681 Alpha virt. eigenvalues -- 0.17656 0.19933 0.20008 0.22257 0.27056 Alpha virt. eigenvalues -- 0.28782 0.30206 0.34030 0.36228 0.38445 Alpha virt. eigenvalues -- 0.41917 0.44407 0.45687 0.50448 0.51784 Alpha virt. eigenvalues -- 0.54360 0.55885 0.56225 0.56908 0.58403 Alpha virt. eigenvalues -- 0.60157 0.61046 0.61210 0.61872 0.62107 Alpha virt. eigenvalues -- 0.63173 0.63213 0.64210 0.66881 0.67620 Alpha virt. eigenvalues -- 0.69628 0.69976 0.74602 0.80242 0.82208 Alpha virt. eigenvalues -- 0.83733 0.84605 0.85366 0.85504 0.86202 Alpha virt. eigenvalues -- 0.86958 0.88343 0.90382 0.92610 0.96604 Alpha virt. eigenvalues -- 1.00979 1.01079 1.02932 1.03442 1.06396 Alpha virt. eigenvalues -- 1.07071 1.16034 1.16988 1.19476 1.28777 Alpha virt. eigenvalues -- 1.29082 1.29101 1.34778 1.36359 1.38542 Alpha virt. eigenvalues -- 1.39474 1.41833 1.44591 1.47320 1.47725 Alpha virt. eigenvalues -- 1.47980 1.51370 1.55875 1.60635 1.65648 Alpha virt. eigenvalues -- 1.66760 1.74077 1.78078 1.84323 1.86459 Alpha virt. eigenvalues -- 1.88860 1.91213 1.93507 1.93716 1.97071 Alpha virt. eigenvalues -- 2.00185 2.01273 2.05253 2.05652 2.11812 Alpha virt. eigenvalues -- 2.12706 2.16938 2.21488 2.22652 2.22937 Alpha virt. eigenvalues -- 2.25917 2.31138 2.34512 2.37304 2.41722 Alpha virt. eigenvalues -- 2.45208 2.46987 2.53043 2.54404 2.64194 Alpha virt. eigenvalues -- 2.66137 2.71465 2.72134 2.72581 2.73559 Alpha virt. eigenvalues -- 2.81583 2.88373 2.91067 3.06349 3.17893 Alpha virt. eigenvalues -- 3.28933 3.32633 4.04047 4.09759 4.12021 Alpha virt. eigenvalues -- 4.13645 4.16718 4.24847 4.31549 4.48845 Alpha virt. eigenvalues -- 4.62750 4.71601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135762 0.509093 -0.111190 0.018904 -0.000602 0.000049 2 C 0.509093 4.909161 0.509014 0.006845 -0.000218 0.000007 3 C -0.111190 0.509014 5.136281 -0.099360 0.006802 0.000049 4 C 0.018904 0.006845 -0.099360 5.138768 0.475520 -0.029540 5 C -0.000602 -0.000218 0.006802 0.475520 4.918159 0.525545 6 C 0.000049 0.000007 0.000049 -0.029540 0.525545 4.863623 7 C 0.006814 -0.000218 -0.000605 -0.006659 -0.036615 0.525253 8 C -0.099035 0.006819 0.018880 -0.032678 -0.006724 -0.029487 9 C -0.034476 -0.030026 0.460397 0.442821 0.002254 -0.014015 10 C 0.460576 -0.030190 -0.034451 -0.050121 -0.009488 -0.014010 11 H 0.361265 -0.046707 0.005285 -0.000165 -0.000004 0.000005 12 H -0.043082 0.356815 -0.043090 -0.000153 0.000003 0.000000 13 H 0.005280 -0.046711 0.361299 -0.006303 0.000077 0.000005 14 H -0.000088 0.000091 -0.010988 0.351625 -0.049121 0.006041 15 H 0.000001 0.000003 -0.000182 -0.040404 0.356114 -0.043129 16 H 0.000002 0.000000 0.000002 0.006021 -0.042980 0.354047 17 H -0.000182 0.000003 0.000001 -0.000046 0.005934 -0.043117 18 H -0.011048 0.000094 -0.000087 -0.000328 -0.000048 0.006032 7 8 9 10 11 12 1 C 0.006814 -0.099035 -0.034476 0.460576 0.361265 -0.043082 2 C -0.000218 0.006819 -0.030026 -0.030190 -0.046707 0.356815 3 C -0.000605 0.018880 0.460397 -0.034451 0.005285 -0.043090 4 C -0.006659 -0.032678 0.442821 -0.050121 -0.000165 -0.000153 5 C -0.036615 -0.006724 0.002254 -0.009488 -0.000004 0.000003 6 C 0.525253 -0.029487 -0.014015 -0.014010 0.000005 0.000000 7 C 4.918293 0.475661 -0.009480 0.002222 0.000078 0.000003 8 C 0.475661 5.138028 -0.050082 0.442948 -0.006312 -0.000153 9 C -0.009480 -0.050082 4.806126 0.374505 0.005571 0.005249 10 C 0.002222 0.442948 0.374505 4.806365 -0.045230 0.005258 11 H 0.000078 -0.006312 0.005571 -0.045230 0.601521 -0.002616 12 H 0.000003 -0.000153 0.005249 0.005258 -0.002616 0.596224 13 H -0.000004 -0.000164 -0.045218 0.005570 -0.000110 -0.002617 14 H -0.000049 -0.000325 -0.041777 0.005523 0.000003 -0.000005 15 H 0.005933 -0.000046 0.004989 -0.000022 0.000000 0.000000 16 H -0.043014 0.006023 -0.000029 -0.000029 0.000000 0.000000 17 H 0.356124 -0.040404 -0.000022 0.004980 -0.000002 0.000000 18 H -0.049155 0.351661 0.005524 -0.041748 0.004764 -0.000006 13 14 15 16 17 18 1 C 0.005280 -0.000088 0.000001 0.000002 -0.000182 -0.011048 2 C -0.046711 0.000091 0.000003 0.000000 0.000003 0.000094 3 C 0.361299 -0.010988 -0.000182 0.000002 0.000001 -0.000087 4 C -0.006303 0.351625 -0.040404 0.006021 -0.000046 -0.000328 5 C 0.000077 -0.049121 0.356114 -0.042980 0.005934 -0.000048 6 C 0.000005 0.006041 -0.043129 0.354047 -0.043117 0.006032 7 C -0.000004 -0.000049 0.005933 -0.043014 0.356124 -0.049155 8 C -0.000164 -0.000325 -0.000046 0.006023 -0.040404 0.351661 9 C -0.045218 -0.041777 0.004989 -0.000029 -0.000022 0.005524 10 C 0.005570 0.005523 -0.000022 -0.000029 0.004980 -0.041748 11 H -0.000110 0.000003 0.000000 0.000000 -0.000002 0.004764 12 H -0.002617 -0.000005 0.000000 0.000000 0.000000 -0.000006 13 H 0.601466 0.004738 -0.000001 0.000000 0.000000 0.000003 14 H 0.004738 0.604213 -0.008105 -0.000203 0.000004 0.000005 15 H -0.000001 -0.008105 0.601995 -0.008963 -0.000192 0.000004 16 H 0.000000 -0.000203 -0.008963 0.601837 -0.008940 -0.000203 17 H 0.000000 0.000004 -0.000192 -0.008940 0.601894 -0.008081 18 H 0.000003 0.000005 0.000004 -0.000203 -0.008081 0.604179 Mulliken atomic charges: 1 1 C -0.198044 2 C -0.143874 3 C -0.198058 4 C -0.174747 5 C -0.144609 6 C -0.107359 7 C -0.144582 8 C -0.174609 9 C 0.117690 10 C 0.117342 11 H 0.122652 12 H 0.128172 13 H 0.122690 14 H 0.138417 15 H 0.132005 16 H 0.136429 17 H 0.132047 18 H 0.138438 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075392 2 C -0.015702 3 C -0.075368 4 C -0.036330 5 C -0.012604 6 C 0.029070 7 C -0.012535 8 C -0.036171 9 C 0.117690 10 C 0.117342 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.172636 2 C 0.094327 3 C -0.172326 4 C 0.214337 5 C -0.165823 6 C 0.138991 7 C -0.165600 8 C 0.213766 9 C -0.058165 10 C -0.057923 11 H 0.034702 12 H 0.025555 13 H 0.034724 14 H 0.010973 15 H 0.005928 16 H 0.002071 17 H 0.006051 18 H 0.011047 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.137934 2 C 0.119882 3 C -0.137602 4 C 0.225310 5 C -0.159895 6 C 0.141063 7 C -0.159549 8 C 0.224813 9 C -0.058165 10 C -0.057923 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1308.6377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0580 Y= 0.0004 Z= -0.1579 Tot= 1.0697 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3205 YY= -50.5613 ZZ= -62.3305 XY= 0.0001 XZ= -0.0050 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4169 YY= 4.1761 ZZ= -7.5930 XY= 0.0001 XZ= -0.0050 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4011 YYY= 0.0035 ZZZ= -0.1914 XYY= -2.2152 XXY= -0.0014 XXZ= -0.5980 XZZ= -0.8454 YZZ= 0.0007 YYZ= -0.2969 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.6763 YYYY= -512.8834 ZZZZ= -64.8629 XXXY= 0.0231 XXXZ= -0.0746 YYYX= -0.0045 YYYZ= 0.0065 ZZZX= 0.0110 ZZZY= 0.0099 XXYY= -269.8779 XXZZ= -228.0759 YYZZ= -114.6265 XXYZ= 0.0021 YYXZ= 0.0589 ZZXY= 0.0000 N-N= 4.533326581430D+02 E-N=-1.799668306701D+03 KE= 3.820618835543D+02 Exact polarizability: 175.725 -0.004 116.717 -0.008 -0.003 32.875 Approx polarizability: 378.544 -0.020 214.713 -0.035 -0.005 51.436 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039635 -0.000158621 0.000425073 2 6 0.000146471 0.000008283 0.000167600 3 6 0.000128219 0.000239607 0.000418346 4 6 -0.000101103 0.000169920 0.000094127 5 6 0.000174287 0.000040053 0.000292787 6 6 0.000028897 -0.000169239 0.000091424 7 6 -0.000030549 0.000243727 0.000292940 8 6 0.000194290 -0.000024694 0.000091188 9 6 -0.000362249 -0.000465039 -0.000074547 10 6 -0.000120551 0.000203051 -0.000086546 11 1 0.000017293 0.000048751 -0.000250924 12 1 -0.000014034 -0.000011594 -0.000228842 13 1 -0.000014813 -0.000067558 -0.000251804 14 1 0.000033603 -0.000022271 -0.000185268 15 1 -0.000036931 0.000006160 -0.000211664 16 1 -0.000007781 -0.000002423 -0.000188434 17 1 -0.000019063 -0.000033987 -0.000211418 18 1 -0.000055620 -0.000004125 -0.000184038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465039 RMS 0.000177741 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. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3326581426 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 The nuclear repulsion energy is now 453.3326581422 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) = -385.838217768 A.U. after 8 cycles Convg = 0.5264D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 166 NBasis= 166 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 166 NOA= 34 NOB= 34 NVA= 132 NVB= 132 **** Warning!!: The largest alpha MO coefficient is 0.10932737D+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. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.38D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 108.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20746 -10.20743 -10.20623 -10.19678 -10.19676 Alpha occ. eigenvalues -- -10.19351 -10.19325 -10.18420 -10.17064 -10.17062 Alpha occ. eigenvalues -- -0.86853 -0.81870 -0.78328 -0.73295 -0.69973 Alpha occ. eigenvalues -- -0.64335 -0.61498 -0.54689 -0.54238 -0.50954 Alpha occ. eigenvalues -- -0.49216 -0.45218 -0.44806 -0.40409 -0.39080 Alpha occ. eigenvalues -- -0.38254 -0.37195 -0.36986 -0.35516 -0.32911 Alpha occ. eigenvalues -- -0.32602 -0.29681 -0.22858 -0.19044 Alpha virt. eigenvalues -- -0.06712 -0.03480 0.08076 0.08725 0.11445 Alpha virt. eigenvalues -- 0.12939 0.12951 0.15444 0.15445 0.16681 Alpha virt. eigenvalues -- 0.17656 0.19933 0.20008 0.22257 0.27056 Alpha virt. eigenvalues -- 0.28782 0.30206 0.34030 0.36228 0.38445 Alpha virt. eigenvalues -- 0.41917 0.44407 0.45687 0.50448 0.51784 Alpha virt. eigenvalues -- 0.54360 0.55885 0.56225 0.56908 0.58403 Alpha virt. eigenvalues -- 0.60157 0.61046 0.61210 0.61872 0.62107 Alpha virt. eigenvalues -- 0.63173 0.63213 0.64210 0.66881 0.67620 Alpha virt. eigenvalues -- 0.69628 0.69976 0.74602 0.80242 0.82208 Alpha virt. eigenvalues -- 0.83733 0.84605 0.85366 0.85504 0.86202 Alpha virt. eigenvalues -- 0.86958 0.88343 0.90382 0.92610 0.96604 Alpha virt. eigenvalues -- 1.00979 1.01079 1.02932 1.03442 1.06396 Alpha virt. eigenvalues -- 1.07071 1.16034 1.16988 1.19476 1.28777 Alpha virt. eigenvalues -- 1.29082 1.29101 1.34778 1.36358 1.38542 Alpha virt. eigenvalues -- 1.39474 1.41833 1.44591 1.47320 1.47725 Alpha virt. eigenvalues -- 1.47980 1.51370 1.55875 1.60635 1.65648 Alpha virt. eigenvalues -- 1.66760 1.74077 1.78078 1.84323 1.86459 Alpha virt. eigenvalues -- 1.88860 1.91213 1.93507 1.93716 1.97071 Alpha virt. eigenvalues -- 2.00185 2.01273 2.05253 2.05652 2.11812 Alpha virt. eigenvalues -- 2.12706 2.16938 2.21488 2.22652 2.22937 Alpha virt. eigenvalues -- 2.25917 2.31138 2.34512 2.37304 2.41722 Alpha virt. eigenvalues -- 2.45208 2.46987 2.53043 2.54404 2.64194 Alpha virt. eigenvalues -- 2.66137 2.71465 2.72134 2.72581 2.73559 Alpha virt. eigenvalues -- 2.81583 2.88373 2.91067 3.06349 3.17893 Alpha virt. eigenvalues -- 3.28933 3.32633 4.04047 4.09759 4.12021 Alpha virt. eigenvalues -- 4.13645 4.16718 4.24847 4.31549 4.48845 Alpha virt. eigenvalues -- 4.62750 4.71601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135765 0.509094 -0.111190 0.018904 -0.000602 0.000049 2 C 0.509094 4.909157 0.509014 0.006845 -0.000218 0.000007 3 C -0.111190 0.509014 5.136283 -0.099360 0.006802 0.000049 4 C 0.018904 0.006845 -0.099360 5.138769 0.475520 -0.029540 5 C -0.000602 -0.000218 0.006802 0.475520 4.918159 0.525545 6 C 0.000049 0.000007 0.000049 -0.029540 0.525545 4.863622 7 C 0.006814 -0.000218 -0.000605 -0.006659 -0.036615 0.525254 8 C -0.099035 0.006819 0.018879 -0.032678 -0.006724 -0.029487 9 C -0.034477 -0.030025 0.460397 0.442820 0.002254 -0.014015 10 C 0.460576 -0.030191 -0.034451 -0.050121 -0.009488 -0.014011 11 H 0.361264 -0.046707 0.005285 -0.000165 -0.000004 0.000005 12 H -0.043082 0.356815 -0.043090 -0.000153 0.000003 0.000000 13 H 0.005280 -0.046711 0.361299 -0.006303 0.000077 0.000005 14 H -0.000088 0.000091 -0.010988 0.351625 -0.049121 0.006041 15 H 0.000001 0.000003 -0.000182 -0.040404 0.356114 -0.043129 16 H 0.000002 0.000000 0.000002 0.006021 -0.042980 0.354047 17 H -0.000182 0.000003 0.000001 -0.000046 0.005934 -0.043117 18 H -0.011048 0.000094 -0.000087 -0.000328 -0.000048 0.006032 7 8 9 10 11 12 1 C 0.006814 -0.099035 -0.034477 0.460576 0.361264 -0.043082 2 C -0.000218 0.006819 -0.030025 -0.030191 -0.046707 0.356815 3 C -0.000605 0.018879 0.460397 -0.034451 0.005285 -0.043090 4 C -0.006659 -0.032678 0.442820 -0.050121 -0.000165 -0.000153 5 C -0.036615 -0.006724 0.002254 -0.009488 -0.000004 0.000003 6 C 0.525254 -0.029487 -0.014015 -0.014011 0.000005 0.000000 7 C 4.918292 0.475661 -0.009480 0.002222 0.000078 0.000003 8 C 0.475661 5.138026 -0.050082 0.442949 -0.006312 -0.000153 9 C -0.009480 -0.050082 4.806127 0.374505 0.005571 0.005249 10 C 0.002222 0.442949 0.374505 4.806363 -0.045230 0.005258 11 H 0.000078 -0.006312 0.005571 -0.045230 0.601522 -0.002616 12 H 0.000003 -0.000153 0.005249 0.005258 -0.002616 0.596225 13 H -0.000004 -0.000164 -0.045218 0.005570 -0.000110 -0.002617 14 H -0.000049 -0.000325 -0.041777 0.005523 0.000003 -0.000005 15 H 0.005933 -0.000046 0.004989 -0.000022 0.000000 0.000000 16 H -0.043014 0.006023 -0.000029 -0.000029 0.000000 0.000000 17 H 0.356124 -0.040404 -0.000022 0.004980 -0.000002 0.000000 18 H -0.049155 0.351661 0.005524 -0.041748 0.004764 -0.000006 13 14 15 16 17 18 1 C 0.005280 -0.000088 0.000001 0.000002 -0.000182 -0.011048 2 C -0.046711 0.000091 0.000003 0.000000 0.000003 0.000094 3 C 0.361299 -0.010988 -0.000182 0.000002 0.000001 -0.000087 4 C -0.006303 0.351625 -0.040404 0.006021 -0.000046 -0.000328 5 C 0.000077 -0.049121 0.356114 -0.042980 0.005934 -0.000048 6 C 0.000005 0.006041 -0.043129 0.354047 -0.043117 0.006032 7 C -0.000004 -0.000049 0.005933 -0.043014 0.356124 -0.049155 8 C -0.000164 -0.000325 -0.000046 0.006023 -0.040404 0.351661 9 C -0.045218 -0.041777 0.004989 -0.000029 -0.000022 0.005524 10 C 0.005570 0.005523 -0.000022 -0.000029 0.004980 -0.041748 11 H -0.000110 0.000003 0.000000 0.000000 -0.000002 0.004764 12 H -0.002617 -0.000005 0.000000 0.000000 0.000000 -0.000006 13 H 0.601467 0.004738 -0.000001 0.000000 0.000000 0.000003 14 H 0.004738 0.604214 -0.008105 -0.000203 0.000004 0.000005 15 H -0.000001 -0.008105 0.601995 -0.008963 -0.000192 0.000004 16 H 0.000000 -0.000203 -0.008963 0.601836 -0.008940 -0.000203 17 H 0.000000 0.000004 -0.000192 -0.008940 0.601892 -0.008081 18 H 0.000003 0.000005 0.000004 -0.000203 -0.008081 0.604178 Mulliken atomic charges: 1 1 C -0.198046 2 C -0.143872 3 C -0.198059 4 C -0.174748 5 C -0.144609 6 C -0.107359 7 C -0.144581 8 C -0.174608 9 C 0.117689 10 C 0.117344 11 H 0.122652 12 H 0.128171 13 H 0.122689 14 H 0.138416 15 H 0.132005 16 H 0.136430 17 H 0.132048 18 H 0.138439 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075394 2 C -0.015701 3 C -0.075370 4 C -0.036332 5 C -0.012604 6 C 0.029071 7 C -0.012533 8 C -0.036170 9 C 0.117689 10 C 0.117344 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.172638 2 C 0.094330 3 C -0.172328 4 C 0.214336 5 C -0.165823 6 C 0.138991 7 C -0.165598 8 C 0.213767 9 C -0.058165 10 C -0.057921 11 H 0.034701 12 H 0.025554 13 H 0.034723 14 H 0.010973 15 H 0.005928 16 H 0.002072 17 H 0.006052 18 H 0.011047 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.137937 2 C 0.119883 3 C -0.137605 4 C 0.225309 5 C -0.159895 6 C 0.141064 7 C -0.159546 8 C 0.224814 9 C -0.058165 10 C -0.057921 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1308.6377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0581 Y= 0.0004 Z= 0.1579 Tot= 1.0698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3205 YY= -50.5614 ZZ= -62.3305 XY= 0.0002 XZ= 0.0043 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4169 YY= 4.1761 ZZ= -7.5930 XY= 0.0002 XZ= 0.0043 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.4015 YYY= 0.0033 ZZZ= 0.1916 XYY= -2.2153 XXY= -0.0015 XXZ= 0.5989 XZZ= -0.8455 YZZ= 0.0006 YYZ= 0.2965 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.6759 YYYY= -512.8835 ZZZZ= -64.8629 XXXY= 0.0233 XXXZ= 0.1014 YYYX= -0.0043 YYYZ= 0.0065 ZZZX= 0.0291 ZZZY= 0.0099 XXYY= -269.8780 XXZZ= -228.0759 YYZZ= -114.6265 XXYZ= 0.0019 YYXZ= -0.0501 ZZXY= 0.0000 N-N= 4.533326581422D+02 E-N=-1.799668306421D+03 KE= 3.820618833226D+02 Exact polarizability: 175.725 -0.004 116.717 -0.001 -0.003 32.875 Approx polarizability: 378.544 -0.020 214.713 0.015 -0.005 51.436 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039608 -0.000158558 -0.000404968 2 6 0.000146465 0.000008214 -0.000187954 3 6 0.000128296 0.000239568 -0.000411808 4 6 -0.000101232 0.000169941 -0.000092608 5 6 0.000174274 0.000040065 -0.000292470 6 6 0.000028863 -0.000169428 -0.000090830 7 6 -0.000030518 0.000243726 -0.000292033 8 6 0.000194245 -0.000024676 -0.000095618 9 6 -0.000362182 -0.000465220 0.000082131 10 6 -0.000120591 0.000203077 0.000069495 11 1 0.000017304 0.000048751 0.000253892 12 1 -0.000014036 -0.000011586 0.000229329 13 1 -0.000014803 -0.000067493 0.000253065 14 1 0.000033623 -0.000022196 0.000183880 15 1 -0.000036931 0.000006203 0.000211345 16 1 -0.000007746 -0.000002401 0.000188263 17 1 -0.000019021 -0.000033921 0.000211815 18 1 -0.000055619 -0.000004065 0.000185074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465220 RMS 0.000176996 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= 1.0361395364D-03 Isotropic polarizability= 108.44 Bohr**3. 1 2 3 1 0.175725D+03 2 -0.435354D-02 0.116718D+03 3 -0.453846D-02 -0.322264D-02 0.328753D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.7445503929D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 7.2225555815D-03 Max difference in off-diagonal hyperpolarizabilities= 7.4641163533D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.292879D+03 K= 2 block: 1 2 1 0.232691D+00 2 0.772163D+01 0.833503D-01 K= 3 block: 1 2 3 1 0.125435D-01 2 0.202968D-02 -0.154686D-02 3 -0.181021D+01 -0.137206D-03 0.349339D-03 Full mass-weighted force constant matrix: Low frequencies --- -17.9670 -10.0370 -5.9356 0.0003 0.0005 0.0008 Low frequencies --- 166.6445 171.9541 323.4672 Diagonal vibrational polarizability: 2.8257277 1.2486202 7.4484886 Diagonal vibrational hyperpolarizability: -18.6032986 -0.0464895 0.0022911 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 -- 166.6435 171.9541 323.4667 Red. masses -- 3.8622 3.8211 3.1281 Frc consts -- 0.0632 0.0666 0.1928 IR Inten -- 0.0002 1.1068 6.3329 Raman Activ -- 0.0000 0.0007 1.0082 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.00 0.00 0.04 0.00 0.00 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.12 3 6 0.00 0.00 -0.26 0.00 0.00 0.03 0.00 0.00 0.04 4 6 0.00 0.00 0.06 0.00 0.00 -0.19 0.00 0.00 -0.15 5 6 0.00 0.00 0.22 0.00 0.00 0.05 0.00 0.00 -0.07 6 6 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.05 0.00 0.00 -0.07 8 6 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 -0.15 9 6 0.00 0.00 -0.11 0.00 0.00 -0.17 0.00 0.00 0.22 10 6 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 0.22 11 1 0.00 0.00 0.43 0.00 0.00 0.12 0.00 0.00 -0.08 12 1 0.00 0.00 -0.01 0.00 0.00 0.51 0.00 0.00 -0.38 13 1 0.00 0.00 -0.43 0.00 0.00 0.11 0.00 0.00 -0.08 14 1 0.00 0.00 0.07 0.00 0.00 -0.27 0.00 0.00 -0.49 15 1 0.00 0.00 0.43 0.00 0.00 0.16 0.00 0.00 -0.21 16 1 0.00 0.00 -0.01 0.00 0.00 0.51 0.00 0.00 0.30 17 1 0.00 0.00 -0.43 0.00 0.00 0.15 0.00 0.00 -0.21 18 1 0.00 0.00 -0.07 0.00 0.00 -0.27 0.00 0.00 -0.48 4 5 6 A A A Frequencies -- 337.0565 412.6605 431.6235 Red. masses -- 4.4003 6.9406 3.1681 Frc consts -- 0.2945 0.6964 0.3477 IR Inten -- 0.6761 1.3099 0.0000 Raman Activ -- 2.3291 14.5144 0.2119 Depolar (P) -- 0.7500 0.5055 0.7500 Depolar (U) -- 0.8571 0.6715 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.00 -0.18 0.01 0.00 0.00 0.00 0.13 2 6 0.00 0.15 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 -0.01 0.00 -0.18 -0.01 0.00 0.00 0.00 -0.13 4 6 0.00 -0.10 0.00 0.07 0.27 0.00 0.00 0.00 0.22 5 6 -0.03 0.15 0.00 0.15 0.13 0.00 0.00 0.00 -0.17 6 6 0.00 0.15 0.00 0.39 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.15 0.00 0.15 -0.13 0.00 0.00 0.00 0.17 8 6 0.00 -0.10 0.00 0.07 -0.27 0.00 0.00 0.00 -0.22 9 6 -0.10 -0.23 0.00 -0.15 0.03 0.00 0.00 0.00 0.04 10 6 0.10 -0.23 0.00 -0.15 -0.03 0.00 0.00 0.00 -0.04 11 1 0.40 0.07 0.00 -0.20 0.01 0.00 0.00 0.00 0.25 12 1 0.00 0.34 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 13 1 -0.40 0.07 0.00 -0.20 -0.01 0.00 0.00 0.00 -0.25 14 1 0.22 -0.15 0.00 0.18 0.25 0.00 0.00 0.00 0.45 15 1 0.04 0.21 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.37 16 1 0.00 0.10 0.00 0.39 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.21 0.00 -0.04 0.03 0.00 0.00 0.00 0.37 18 1 -0.22 -0.15 0.00 0.18 -0.25 0.00 0.00 0.00 -0.45 7 8 9 A A A Frequencies -- 498.6804 575.2732 610.6722 Red. masses -- 5.6937 2.6172 3.4230 Frc consts -- 0.8342 0.5103 0.7521 IR Inten -- 1.5859 5.2303 1.5923 Raman Activ -- 4.7567 0.2620 0.1468 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 -0.04 0.15 0.00 0.00 0.00 0.17 0.00 0.00 -0.13 2 6 0.00 0.21 0.00 0.00 0.00 -0.18 0.00 0.00 0.14 3 6 0.04 0.15 0.00 0.00 0.00 0.17 0.00 0.00 -0.13 4 6 0.24 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.14 5 6 0.26 -0.15 0.00 0.00 0.00 -0.11 0.00 0.00 -0.21 6 6 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.21 7 6 -0.26 -0.15 0.00 0.00 0.00 -0.11 0.00 0.00 -0.21 8 6 -0.24 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.14 9 6 0.10 -0.05 0.00 0.00 0.00 -0.11 0.00 0.00 0.02 10 6 -0.10 -0.05 0.00 0.00 0.00 -0.11 0.00 0.00 0.02 11 1 0.13 0.21 0.00 0.00 0.00 0.33 0.00 0.00 -0.27 12 1 0.00 0.15 0.00 0.00 0.00 -0.45 0.00 0.00 0.30 13 1 -0.13 0.21 0.00 0.00 0.00 0.33 0.00 0.00 -0.27 14 1 0.21 -0.07 0.00 0.00 0.00 0.35 0.00 0.00 0.25 15 1 0.33 -0.09 0.00 0.00 0.00 0.06 0.00 0.00 -0.32 16 1 0.00 0.31 0.00 0.00 0.00 0.43 0.00 0.00 0.47 17 1 -0.33 -0.09 0.00 0.00 0.00 0.06 0.00 0.00 -0.32 18 1 -0.21 -0.07 0.00 0.00 0.00 0.35 0.00 0.00 0.25 10 11 12 A A A Frequencies -- 682.1453 732.4814 747.1461 Red. masses -- 5.1562 2.4969 1.1717 Frc consts -- 1.4136 0.7893 0.3854 IR Inten -- 0.9958 0.0002 3.0737 Raman Activ -- 46.3348 6.4067 4.1497 Depolar (P) -- 0.1143 0.7500 0.7500 Depolar (U) -- 0.2052 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 0.17 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 -0.10 0.26 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 5 6 -0.15 0.12 0.00 0.00 0.00 0.05 0.00 0.00 0.02 6 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 7 6 -0.15 -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 0.02 8 6 -0.10 -0.26 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 6 0.01 0.15 0.00 0.00 0.00 0.25 0.00 0.00 -0.03 10 6 0.01 -0.15 0.00 0.00 0.00 -0.25 0.00 0.00 -0.03 11 1 0.30 0.05 0.00 0.00 0.00 0.61 0.00 0.00 0.38 12 1 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 13 1 0.30 -0.05 0.00 0.00 0.00 -0.61 0.00 0.00 0.38 14 1 -0.17 0.28 0.00 0.00 0.00 -0.23 0.00 0.00 -0.19 15 1 -0.29 0.02 0.00 0.00 0.00 -0.07 0.00 0.00 -0.46 16 1 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 17 1 -0.29 -0.02 0.00 0.00 0.00 0.07 0.00 0.00 -0.46 18 1 -0.17 -0.28 0.00 0.00 0.00 0.23 0.00 0.00 -0.19 13 14 15 A A A Frequencies -- 750.2412 786.9732 798.2633 Red. masses -- 5.7626 1.2861 1.4696 Frc consts -- 1.9111 0.4693 0.5518 IR Inten -- 0.4618 91.2679 0.0001 Raman Activ -- 1.9630 0.0267 0.7240 Depolar (P) -- 0.7497 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.13 0.00 0.00 0.00 0.08 0.00 0.00 -0.11 2 6 0.00 -0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.00 3 6 -0.25 -0.13 0.00 0.00 0.00 0.08 0.00 0.00 0.11 4 6 0.00 0.27 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 5 6 0.19 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 6 6 0.00 -0.12 0.00 0.00 0.00 0.05 0.00 0.00 0.00 7 6 -0.20 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.04 8 6 0.00 0.27 0.00 0.00 0.00 0.01 0.00 0.00 0.02 9 6 -0.09 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 10 6 0.09 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 11 1 0.30 -0.12 0.00 0.00 0.00 -0.52 0.00 0.00 0.56 12 1 0.00 0.28 0.00 0.00 0.00 -0.41 0.00 0.00 0.00 13 1 -0.30 -0.12 0.00 0.00 0.00 -0.52 0.00 0.00 -0.56 14 1 -0.04 0.28 0.00 0.00 0.00 -0.04 0.00 0.00 0.33 15 1 0.03 -0.21 0.00 0.00 0.00 -0.29 0.00 0.00 0.25 16 1 0.00 0.17 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 17 1 -0.03 -0.21 0.00 0.00 0.00 -0.29 0.00 0.00 -0.25 18 1 0.04 0.28 0.00 0.00 0.00 -0.04 0.00 0.00 -0.33 16 17 18 A A A Frequencies -- 831.1230 882.6447 915.5619 Red. masses -- 5.2743 1.4861 5.7605 Frc consts -- 2.1466 0.6821 2.8450 IR Inten -- 5.2900 0.0000 2.2979 Raman Activ -- 4.4897 3.9526 0.0496 Depolar (P) -- 0.7081 0.7500 0.4165 Depolar (U) -- 0.8291 0.8571 0.5881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.26 0.00 0.00 0.00 0.06 0.06 -0.15 0.00 2 6 0.34 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 3 6 -0.04 -0.26 0.00 0.00 0.00 -0.06 0.06 0.15 0.00 4 6 -0.01 -0.07 0.00 0.00 0.00 -0.06 -0.08 -0.19 0.00 5 6 -0.06 0.10 0.00 0.00 0.00 -0.08 -0.16 0.24 0.00 6 6 0.09 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.00 7 6 -0.06 -0.10 0.00 0.00 0.00 0.08 -0.16 -0.24 0.00 8 6 -0.01 0.07 0.00 0.00 0.00 0.06 -0.08 0.19 0.00 9 6 -0.11 -0.17 0.00 0.00 0.00 0.09 0.07 -0.04 0.00 10 6 -0.11 0.17 0.00 0.00 0.00 -0.09 0.07 0.04 0.00 11 1 -0.39 0.15 0.00 0.00 0.00 -0.23 0.19 -0.11 0.00 12 1 0.34 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 13 1 -0.39 -0.15 0.00 0.00 0.00 0.23 0.19 0.11 0.00 14 1 0.21 -0.12 0.00 0.00 0.00 0.29 0.18 -0.24 0.00 15 1 -0.08 0.08 0.00 0.00 0.00 0.59 -0.26 0.16 0.00 16 1 0.09 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 17 1 -0.08 -0.08 0.00 0.00 0.00 -0.59 -0.26 -0.16 0.00 18 1 0.21 0.12 0.00 0.00 0.00 -0.29 0.18 0.24 0.00 19 20 21 A A A Frequencies -- 936.7958 969.0043 980.8039 Red. masses -- 1.3542 3.0900 1.3866 Frc consts -- 0.7002 1.7095 0.7859 IR Inten -- 0.0588 1.2833 5.4867 Raman Activ -- 1.1528 23.3082 1.1674 Depolar (P) -- 0.7500 0.1061 0.7500 Depolar (U) -- 0.8571 0.1918 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.02 0.02 0.00 0.00 0.00 0.02 2 6 0.00 0.00 -0.15 0.07 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.07 0.02 -0.02 0.00 0.00 0.00 0.02 4 6 0.00 0.00 0.00 -0.14 -0.06 0.00 0.00 0.00 0.10 5 6 0.00 0.00 0.00 0.03 -0.18 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.25 0.00 0.00 0.00 0.00 -0.10 7 6 0.00 0.00 0.00 0.03 0.18 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 -0.14 0.05 0.00 0.00 0.00 0.10 9 6 0.00 0.00 0.00 -0.04 0.05 0.00 0.00 0.00 -0.04 10 6 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 0.00 -0.04 11 1 0.00 0.00 -0.32 0.09 0.04 0.00 0.00 0.00 -0.03 12 1 0.00 0.00 0.87 0.07 0.00 0.00 0.00 0.00 -0.05 13 1 0.00 0.00 -0.32 0.09 -0.04 0.00 0.00 0.00 -0.03 14 1 0.00 0.00 0.02 -0.45 0.00 0.00 0.00 0.00 -0.54 15 1 0.00 0.00 0.00 -0.17 -0.35 0.00 0.00 0.00 -0.06 16 1 0.00 0.00 0.02 0.27 0.00 0.00 0.00 0.00 0.61 17 1 0.00 0.00 0.00 -0.17 0.35 0.00 0.00 0.00 -0.06 18 1 0.00 0.00 0.02 -0.45 -0.01 0.00 0.00 0.00 -0.54 22 23 24 A A A Frequencies -- 996.9899 1007.0232 1040.8642 Red. masses -- 1.3690 1.2902 1.9464 Frc consts -- 0.8018 0.7709 1.2424 IR Inten -- 0.0000 0.0982 13.1442 Raman Activ -- 0.8083 0.0003 9.5434 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.07 -0.08 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.07 -0.07 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.05 0.08 0.07 0.00 5 6 0.00 0.00 0.07 0.00 0.00 -0.08 -0.07 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 7 6 0.00 0.00 -0.07 0.00 0.00 -0.08 0.07 -0.03 0.00 8 6 0.00 0.00 0.10 0.00 0.00 0.05 -0.08 0.07 0.00 9 6 0.00 0.00 0.02 0.00 0.00 -0.01 -0.06 -0.04 0.00 10 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.06 -0.04 0.00 11 1 0.00 0.00 -0.08 0.00 0.00 -0.01 -0.33 -0.16 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.68 0.00 13 1 0.00 0.00 0.08 0.00 0.00 -0.01 0.33 -0.16 0.00 14 1 0.00 0.00 0.58 0.00 0.00 -0.34 0.21 0.04 0.00 15 1 0.00 0.00 -0.38 0.00 0.00 0.47 -0.17 -0.11 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.55 0.00 -0.10 0.00 17 1 0.00 0.00 0.38 0.00 0.00 0.47 0.17 -0.11 0.00 18 1 0.00 0.00 -0.58 0.00 0.00 -0.34 -0.21 0.04 0.00 25 26 27 A A A Frequencies -- 1071.8360 1092.5419 1197.6694 Red. masses -- 1.7476 1.5291 1.8324 Frc consts -- 1.1829 1.0754 1.5486 IR Inten -- 0.2018 5.4659 0.5270 Raman Activ -- 2.8517 12.6618 3.4371 Depolar (P) -- 0.7500 0.1101 0.7499 Depolar (U) -- 0.8571 0.1983 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.00 0.02 0.12 0.00 0.03 -0.03 0.00 2 6 0.00 0.01 0.00 -0.12 0.00 0.00 0.00 -0.04 0.00 3 6 -0.04 -0.05 0.00 0.02 -0.12 0.00 -0.03 -0.03 0.00 4 6 -0.07 -0.10 0.00 0.01 -0.02 0.00 0.05 -0.02 0.00 5 6 0.06 -0.02 0.00 0.00 0.01 0.00 -0.02 0.06 0.00 6 6 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 7 6 -0.06 -0.02 0.00 0.00 -0.01 0.00 0.02 0.06 0.00 8 6 0.07 -0.10 0.00 0.01 0.02 0.00 -0.05 -0.02 0.00 9 6 -0.01 0.09 0.00 -0.02 0.00 0.00 0.14 0.05 0.00 10 6 0.01 0.09 0.00 -0.02 0.00 0.00 -0.14 0.06 0.00 11 1 -0.27 -0.16 0.00 0.60 0.33 0.00 0.25 0.03 0.00 12 1 0.00 0.62 0.00 -0.13 0.00 0.00 0.00 0.56 0.00 13 1 0.27 -0.16 0.00 0.60 -0.33 0.00 -0.25 0.03 0.00 14 1 -0.25 -0.07 0.00 0.05 -0.03 0.00 0.09 -0.02 0.00 15 1 0.23 0.12 0.00 0.03 0.03 0.00 0.07 0.14 0.00 16 1 0.00 0.30 0.00 0.00 0.00 0.00 0.00 -0.65 0.00 17 1 -0.23 0.12 0.00 0.03 -0.03 0.00 -0.07 0.14 0.00 18 1 0.25 -0.07 0.00 0.05 0.03 0.00 -0.08 -0.02 0.00 28 29 30 A A A Frequencies -- 1253.9249 1254.3212 1314.6662 Red. masses -- 1.3331 1.4457 2.8499 Frc consts -- 1.2350 1.3401 2.9021 IR Inten -- 0.8780 5.5221 0.8660 Raman Activ -- 5.9320 29.2771 26.5718 Depolar (P) -- 0.6469 0.7489 0.2502 Depolar (U) -- 0.7856 0.8564 0.4003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.06 -0.08 0.00 -0.03 0.16 0.00 2 6 0.03 0.01 0.00 -0.01 0.03 0.00 -0.14 0.00 0.00 3 6 0.00 -0.03 0.00 0.07 -0.07 0.00 -0.03 -0.16 0.00 4 6 -0.04 -0.04 0.00 0.03 0.01 0.00 0.05 0.00 0.00 5 6 0.04 0.05 0.00 -0.06 -0.06 0.00 -0.06 0.02 0.00 6 6 0.00 0.02 0.00 0.00 0.09 0.00 0.02 0.00 0.00 7 6 0.06 -0.07 0.00 0.03 -0.03 0.00 -0.06 -0.03 0.00 8 6 -0.05 0.04 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 9 6 0.00 0.07 0.00 0.02 0.01 0.00 0.20 0.06 0.00 10 6 -0.01 -0.05 0.00 -0.02 0.04 0.00 0.20 -0.06 0.00 11 1 0.11 0.04 0.00 0.54 0.12 0.00 -0.44 0.05 0.00 12 1 0.03 0.03 0.00 -0.01 0.13 0.00 -0.17 0.00 0.00 13 1 -0.15 0.02 0.00 -0.53 0.13 0.00 -0.44 -0.04 0.00 14 1 -0.41 0.04 0.00 -0.13 0.04 0.00 -0.37 0.10 0.00 15 1 0.41 0.35 0.00 -0.22 -0.19 0.00 -0.23 -0.10 0.00 16 1 0.00 0.08 0.00 0.00 0.35 0.00 0.02 0.00 0.00 17 1 0.46 -0.40 0.00 0.00 0.00 0.00 -0.23 0.11 0.00 18 1 -0.31 -0.02 0.00 0.31 0.06 0.00 -0.37 -0.10 0.00 31 32 33 A A A Frequencies -- 1334.0737 1347.1606 1436.3094 Red. masses -- 1.2296 1.8901 2.4604 Frc consts -- 1.2894 2.0211 2.9906 IR Inten -- 2.3590 1.4078 83.6921 Raman Activ -- 5.1739 5.6690 6.9837 Depolar (P) -- 0.7500 0.7500 0.1122 Depolar (U) -- 0.8571 0.8571 0.2018 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.01 0.06 0.00 -0.08 0.03 0.00 2 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.06 0.00 0.00 3 6 -0.04 0.01 0.00 0.01 0.06 0.00 -0.08 -0.03 0.00 4 6 -0.01 -0.04 0.00 -0.04 0.03 0.00 -0.03 -0.05 0.00 5 6 -0.01 0.01 0.00 0.03 0.05 0.00 -0.01 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 7 6 0.01 0.01 0.00 -0.03 0.05 0.00 -0.01 0.03 0.00 8 6 0.01 -0.04 0.00 0.04 0.03 0.00 -0.03 0.05 0.00 9 6 0.02 0.06 0.00 0.11 -0.12 0.00 0.03 0.22 0.00 10 6 -0.02 0.06 0.00 -0.11 -0.12 0.00 0.03 -0.23 0.00 11 1 0.01 0.00 0.00 -0.17 0.01 0.00 -0.05 0.05 0.00 12 1 0.00 0.10 0.00 0.00 0.40 0.00 0.07 0.00 0.00 13 1 -0.01 0.00 0.00 0.17 0.01 0.00 -0.05 -0.05 0.00 14 1 0.48 -0.14 0.00 -0.37 0.10 0.00 0.62 -0.19 0.00 15 1 -0.30 -0.23 0.00 -0.34 -0.24 0.00 0.05 0.02 0.00 16 1 0.00 0.44 0.00 0.00 0.26 0.00 0.02 0.00 0.00 17 1 0.29 -0.23 0.00 0.33 -0.24 0.00 0.05 -0.02 0.00 18 1 -0.48 -0.14 0.00 0.37 0.10 0.00 0.62 0.19 0.00 34 35 36 A A A Frequencies -- 1445.1422 1505.1949 1506.9710 Red. masses -- 1.9838 1.8759 2.4981 Frc consts -- 2.4411 2.5041 3.3425 IR Inten -- 0.0896 6.8226 19.4107 Raman Activ -- 7.6895 10.6271 34.3058 Depolar (P) -- 0.7499 0.7492 0.3403 Depolar (U) -- 0.8571 0.8566 0.5078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.00 -0.06 0.01 0.00 0.20 0.06 0.00 2 6 0.00 -0.09 0.00 0.00 -0.05 0.00 -0.16 0.00 0.00 3 6 0.12 0.04 0.00 0.07 0.01 0.00 0.19 -0.06 0.00 4 6 -0.11 0.05 0.00 -0.04 -0.04 0.00 -0.08 0.03 0.00 5 6 0.02 0.00 0.00 0.12 0.02 0.00 -0.02 -0.06 0.00 6 6 0.00 -0.10 0.00 0.00 0.11 0.00 0.04 0.00 0.00 7 6 -0.02 0.00 0.00 -0.12 0.02 0.00 -0.02 0.06 0.00 8 6 0.11 0.05 0.00 0.04 -0.04 0.00 -0.08 -0.03 0.00 9 6 -0.05 -0.06 0.00 -0.10 0.02 0.00 -0.05 -0.01 0.00 10 6 0.05 -0.05 0.00 0.09 0.02 0.00 -0.05 0.01 0.00 11 1 0.18 0.16 0.00 0.11 0.08 0.00 -0.42 -0.14 0.00 12 1 0.00 0.48 0.00 0.00 0.17 0.00 -0.18 0.00 0.00 13 1 -0.18 0.16 0.00 -0.13 0.09 0.00 -0.41 0.14 0.00 14 1 0.30 -0.04 0.00 0.03 -0.06 0.00 0.32 -0.05 0.00 15 1 0.32 0.24 0.00 -0.26 -0.31 0.00 0.30 0.19 0.00 16 1 0.00 0.27 0.00 0.00 -0.71 0.00 0.05 0.02 0.00 17 1 -0.32 0.24 0.00 0.27 -0.31 0.00 0.28 -0.18 0.00 18 1 -0.30 -0.04 0.00 -0.02 -0.06 0.00 0.32 0.05 0.00 37 38 39 A A A Frequencies -- 1551.9642 1598.2189 1649.7693 Red. masses -- 6.0350 3.1007 7.4421 Frc consts -- 8.5642 4.6665 11.9342 IR Inten -- 8.4378 5.7726 54.9687 Raman Activ -- 10.1088 6.4609 10.7686 Depolar (P) -- 0.7500 0.7390 0.3878 Depolar (U) -- 0.8571 0.8499 0.5589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.18 0.00 0.10 0.02 0.00 0.07 -0.02 0.00 2 6 0.00 0.40 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.18 0.00 0.10 -0.02 0.00 0.07 0.02 0.00 4 6 -0.17 -0.02 0.00 0.01 -0.10 0.00 0.37 -0.09 0.00 5 6 0.15 0.15 0.00 0.16 0.13 0.00 -0.24 -0.08 0.00 6 6 0.00 -0.23 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 7 6 -0.15 0.15 0.00 0.16 -0.14 0.00 -0.24 0.08 0.00 8 6 0.17 -0.02 0.00 0.01 0.10 0.00 0.37 0.09 0.00 9 6 0.08 0.01 0.00 -0.12 0.10 0.00 -0.23 0.15 0.00 10 6 -0.08 0.01 0.00 -0.12 -0.10 0.00 -0.23 -0.15 0.00 11 1 0.05 -0.16 0.00 -0.18 -0.08 0.00 -0.07 -0.08 0.00 12 1 0.00 -0.58 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 13 1 -0.05 -0.16 0.00 -0.17 0.08 0.00 -0.07 0.08 0.00 14 1 0.15 -0.09 0.00 -0.14 -0.08 0.00 -0.38 0.07 0.00 15 1 -0.14 -0.09 0.00 -0.45 -0.36 0.00 0.08 0.18 0.00 16 1 0.00 0.17 0.00 -0.13 0.00 0.00 0.11 -0.01 0.00 17 1 0.14 -0.09 0.00 -0.45 0.36 0.00 0.07 -0.18 0.00 18 1 -0.15 -0.10 0.00 -0.14 0.08 0.00 -0.39 -0.08 0.00 40 41 42 A A A Frequencies -- 1661.2569 3149.6215 3151.0616 Red. masses -- 4.5084 1.0842 1.0863 Frc consts -- 7.3308 6.3370 6.3549 IR Inten -- 2.8773 0.3930 16.8002 Raman Activ -- 9.2696 49.8753 17.4894 Depolar (P) -- 0.7500 0.2577 0.7382 Depolar (U) -- 0.8571 0.4098 0.8494 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.18 0.09 0.00 -0.01 -0.05 0.00 -0.01 -0.05 0.00 5 6 -0.02 -0.16 0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 6 6 0.00 0.31 0.00 0.03 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.16 0.00 -0.02 -0.02 0.00 0.01 0.02 0.00 8 6 0.17 0.09 0.00 -0.01 0.04 0.00 0.01 -0.06 0.00 9 6 0.20 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.20 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.07 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.43 -0.03 0.00 0.13 0.61 0.00 0.13 0.61 0.00 15 1 0.17 -0.03 0.00 0.22 -0.27 0.00 0.13 -0.16 0.00 16 1 0.00 -0.47 0.00 -0.36 0.00 0.00 0.03 0.00 0.00 17 1 -0.16 -0.03 0.00 0.19 0.24 0.00 -0.16 -0.20 0.00 18 1 -0.43 -0.03 0.00 0.11 -0.51 0.00 -0.15 0.69 0.00 43 44 45 A A A Frequencies -- 3159.6887 3179.5220 3188.5115 Red. masses -- 1.0874 1.0904 1.0930 Frc consts -- 6.3962 6.4947 6.5472 IR Inten -- 8.6592 39.6916 31.3604 Raman Activ -- 141.7047 107.6530 345.2437 Depolar (P) -- 0.7338 0.7490 0.1130 Depolar (U) -- 0.8465 0.8565 0.2031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.03 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 5 6 -0.01 0.01 0.00 -0.04 0.04 0.00 0.03 -0.04 0.00 6 6 0.07 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 7 6 -0.01 -0.01 0.00 0.04 0.04 0.00 0.03 0.04 0.00 8 6 0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 -0.08 -0.36 0.00 -0.05 -0.23 0.00 0.04 0.17 0.00 15 1 0.14 -0.17 0.00 0.43 -0.52 0.00 -0.36 0.45 0.00 16 1 -0.79 0.00 0.00 0.01 0.00 0.00 -0.49 0.00 0.00 17 1 0.14 0.16 0.00 -0.42 -0.51 0.00 -0.38 -0.46 0.00 18 1 -0.08 0.37 0.00 0.05 -0.22 0.00 0.04 -0.18 0.00 46 47 48 A A A Frequencies -- 3217.5557 3234.3260 3243.7325 Red. masses -- 1.0878 1.0934 1.1019 Frc consts -- 6.6353 6.7392 6.8307 IR Inten -- 7.8746 16.3509 17.0598 Raman Activ -- 116.0597 79.5035 259.0320 Depolar (P) -- 0.7135 0.7493 0.1107 Depolar (U) -- 0.8328 0.8567 0.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 -0.06 0.00 0.02 -0.05 0.00 2 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 3 6 0.01 0.03 0.00 -0.02 -0.06 0.00 0.01 0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.13 0.37 0.00 -0.22 0.66 0.00 -0.19 0.56 0.00 12 1 0.82 0.00 0.00 0.01 -0.01 0.00 -0.56 0.00 0.00 13 1 -0.13 -0.38 0.00 0.23 0.67 0.00 -0.18 -0.54 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 128.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 633.933111442.704722076.63783 X 1.00000 -0.00002 0.00003 Y 0.00002 1.00000 0.00004 Z -0.00003 -0.00004 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) 0.13663 0.06004 0.04171 Rotational constants (GHZ): 2.84690 1.25094 0.86907 Zero-point vibrational energy 384785.6 (Joules/Mol) 91.96597 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.76 247.40 465.40 484.95 593.73 (Kelvin) 621.01 717.49 827.69 878.62 981.45 1053.88 1074.98 1079.43 1132.28 1148.52 1195.80 1269.93 1317.29 1347.84 1394.18 1411.16 1434.44 1448.88 1497.57 1542.13 1571.92 1723.18 1804.12 1804.69 1891.51 1919.43 1938.26 2066.53 2079.23 2165.64 2168.19 2232.93 2299.48 2373.65 2390.18 4531.60 4533.67 4546.08 4574.62 4587.55 4629.34 4653.47 4667.00 Zero-point correction= 0.146557 (Hartree/Particle) Thermal correction to Energy= 0.153652 Thermal correction to Enthalpy= 0.154596 Thermal correction to Gibbs Free Energy= 0.115048 Sum of electronic and zero-point Energies= -385.691602 Sum of electronic and thermal Energies= -385.684507 Sum of electronic and thermal Enthalpies= -385.683563 Sum of electronic and thermal Free Energies= -385.723111 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.418 29.606 83.234 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.455 Rotational 0.889 2.981 29.031 Vibrational 94.640 23.644 13.748 Vibration 1 0.624 1.883 2.473 Vibration 2 0.626 1.877 2.414 Vibration 3 0.708 1.628 1.293 Vibration 4 0.718 1.601 1.226 Vibration 5 0.776 1.443 0.917 Vibration 6 0.793 1.401 0.853 Vibration 7 0.854 1.253 0.661 Vibration 8 0.932 1.085 0.494 Vibration 9 0.970 1.009 0.432 Q Log10(Q) Ln(Q) Total Bot 0.120644D-52 -52.918496 -121.849339 Total V=0 0.311136D+15 14.492951 33.371252 Vib (Bot) 0.429317D-66 -66.367222 -152.816175 Vib (Bot) 1 0.121064D+01 0.083014 0.191146 Vib (Bot) 2 0.117122D+01 0.068640 0.158050 Vib (Bot) 3 0.579941D+00 -0.236616 -0.544829 Vib (Bot) 4 0.551924D+00 -0.258121 -0.594346 Vib (Bot) 5 0.427880D+00 -0.368678 -0.848911 Vib (Bot) 6 0.403171D+00 -0.394511 -0.908396 Vib (Bot) 7 0.329962D+00 -0.481536 -1.108778 Vib (Bot) 8 0.266139D+00 -0.574891 -1.323735 Vib (Bot) 9 0.241829D+00 -0.616491 -1.419523 Vib (V=0) 0.110720D+02 1.044225 2.404416 Vib (V=0) 1 0.180982D+01 0.257637 0.593230 Vib (V=0) 2 0.177349D+01 0.248828 0.572947 Vib (V=0) 3 0.126572D+01 0.102339 0.235643 Vib (V=0) 4 0.124473D+01 0.095074 0.218917 Vib (V=0) 5 0.115809D+01 0.063742 0.146772 Vib (V=0) 6 0.114230D+01 0.057779 0.133042 Vib (V=0) 7 0.109906D+01 0.041022 0.094457 Vib (V=0) 8 0.106642D+01 0.027928 0.064306 Vib (V=0) 9 0.105541D+01 0.023422 0.053930 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.569624D+08 7.755589 17.857903 Rotational 0.493330D+06 5.693137 13.108933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106889 -0.000122901 0.000010055 2 6 0.000090642 -0.000115165 -0.000010179 3 6 0.000269275 0.000032125 0.000003270 4 6 0.000080599 0.000179957 0.000000760 5 6 0.000132721 -0.000120051 0.000000159 6 6 -0.000121994 -0.000121030 0.000000296 7 6 0.000182411 0.000164681 0.000000452 8 6 0.000091711 -0.000172848 -0.000002215 9 6 -0.000588459 0.000030306 0.000003792 10 6 0.000096949 0.000214982 -0.000008527 11 1 0.000050272 0.000014343 0.000001484 12 1 -0.000017977 0.000005477 0.000000244 13 1 -0.000064484 -0.000026769 0.000000631 14 1 0.000000444 -0.000040537 -0.000000694 15 1 -0.000016264 0.000033202 -0.000000159 16 1 -0.000006046 0.000004435 -0.000000086 17 1 -0.000038114 -0.000003923 0.000000198 18 1 -0.000034796 0.000043716 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588459 RMS 0.000117017 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000107( 1) -0.000123( 19) 0.000010( 37) 2 C 0.000091( 2) -0.000115( 20) -0.000010( 38) 3 C 0.000269( 3) 0.000032( 21) 0.000003( 39) 4 C 0.000081( 4) 0.000180( 22) 0.000001( 40) 5 C 0.000133( 5) -0.000120( 23) 0.000000( 41) 6 C -0.000122( 6) -0.000121( 24) 0.000000( 42) 7 C 0.000182( 7) 0.000165( 25) 0.000000( 43) 8 C 0.000092( 8) -0.000173( 26) -0.000002( 44) 9 C -0.000588( 9) 0.000030( 27) 0.000004( 45) 10 C 0.000097( 10) 0.000215( 28) -0.000009( 46) 11 H 0.000050( 11) 0.000014( 29) 0.000001( 47) 12 H -0.000018( 12) 0.000005( 30) 0.000000( 48) 13 H -0.000064( 13) -0.000027( 31) 0.000001( 49) 14 H 0.000000( 14) -0.000041( 32) -0.000001( 50) 15 H -0.000016( 15) 0.000033( 33) 0.000000( 51) 16 H -0.000006( 16) 0.000004( 34) 0.000000( 52) 17 H -0.000038( 17) -0.000004( 35) 0.000000( 53) 18 H -0.000035( 18) 0.000044( 36) 0.000001( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000588459 RMS 0.000117017 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 --- 0.00375 0.00407 0.01233 0.01608 0.01630 Eigenvalues --- 0.02340 0.02639 0.03605 0.04105 0.04790 Eigenvalues --- 0.05149 0.05236 0.06301 0.06427 0.06461 Eigenvalues --- 0.06668 0.07101 0.08632 0.09129 0.10312 Eigenvalues --- 0.12209 0.16080 0.16916 0.17067 0.18127 Eigenvalues --- 0.20098 0.22900 0.24608 0.27137 0.28524 Eigenvalues --- 0.28984 0.36361 0.47630 0.48611 0.58810 Eigenvalues --- 0.62311 0.70228 0.81101 0.85825 0.95042 Eigenvalues --- 0.95668 1.04769 1.10206 1.17439 1.17818 Eigenvalues --- 1.18804 1.25718 1.25820 Angle between quadratic step and forces= 70.22 degrees. Linear search not attempted -- first point. TrRot= -0.000046 -0.000021 -0.000001 -0.000002 -0.000001 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.27891 -0.00011 0.00000 0.00022 0.00016 0.27906 Y1 -4.19017 -0.00012 0.00000 -0.00073 -0.00075 -4.19092 Z1 -0.00013 0.00001 0.00000 0.00009 0.00009 -0.00004 X2 2.93272 0.00009 0.00000 0.00034 0.00027 2.93300 Y2 -4.19419 -0.00012 0.00000 0.00017 0.00014 -4.19405 Z2 -0.00009 -0.00001 0.00000 -0.00007 -0.00007 -0.00017 X3 3.84143 0.00027 0.00000 -0.00074 -0.00079 3.84063 Y3 -1.70092 0.00003 0.00000 0.00081 0.00078 -1.70014 Z3 -0.00018 0.00000 0.00000 -0.00002 -0.00001 -0.00019 X4 1.87139 0.00008 0.00000 -0.00002 -0.00006 1.87133 Y4 2.58156 0.00018 0.00000 0.00019 0.00017 2.58172 Z4 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 X5 -0.10969 0.00013 0.00000 0.00075 0.00072 -0.10897 Y5 4.33035 -0.00012 0.00000 0.00040 0.00038 4.33074 Z5 0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 X6 -2.71244 -0.00012 0.00000 0.00057 0.00054 -2.71190 Y6 3.87774 -0.00012 0.00000 -0.00012 -0.00013 3.87761 Z6 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 X7 -4.03153 0.00018 0.00000 0.00098 0.00094 -4.03059 Y7 1.58801 0.00016 0.00000 0.00015 0.00015 1.58816 Z7 0.00023 0.00000 0.00000 -0.00003 -0.00004 0.00019 X8 -3.06701 0.00009 0.00000 -0.00015 -0.00020 -3.06720 Y8 -0.87139 -0.00017 0.00000 -0.00063 -0.00064 -0.87203 Z8 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00013 X9 1.76448 -0.00059 0.00000 -0.00202 -0.00207 1.76241 Y9 -0.04644 0.00003 0.00000 0.00005 0.00002 -0.04642 Z9 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 X10 -0.56068 0.00010 0.00000 -0.00050 -0.00055 -0.56123 Y10 -1.67086 0.00021 0.00000 -0.00056 -0.00058 -1.67144 Z10 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 X11 -0.93654 0.00005 0.00000 0.00115 0.00108 -0.93546 Y11 -5.83850 0.00001 0.00000 -0.00126 -0.00127 -5.83977 Z11 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 X12 4.10748 -0.00002 0.00000 0.00075 0.00068 4.10816 Y12 -5.87490 0.00001 0.00000 0.00052 0.00048 -5.87442 Z12 -0.00013 0.00000 0.00000 -0.00010 -0.00010 -0.00023 X13 5.80737 -0.00006 0.00000 -0.00121 -0.00127 5.80610 Y13 -1.12676 -0.00003 0.00000 0.00173 0.00169 -1.12507 Z13 -0.00026 0.00000 0.00000 -0.00002 -0.00002 -0.00028 X14 3.76840 0.00000 0.00000 0.00068 0.00065 3.76905 Y14 3.38489 -0.00004 0.00000 -0.00170 -0.00174 3.38315 Z14 -0.00018 0.00000 0.00000 0.00003 0.00003 -0.00015 X15 0.45055 -0.00002 0.00000 0.00021 0.00019 0.45074 Y15 6.30811 0.00003 0.00000 0.00063 0.00061 6.30872 Z15 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 X16 -3.89167 -0.00001 0.00000 0.00033 0.00031 -3.89136 Y16 5.56441 0.00000 0.00000 -0.00026 -0.00027 5.56414 Z16 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00022 X17 -6.08137 -0.00004 0.00000 0.00086 0.00082 -6.08054 Y17 1.74070 0.00000 0.00000 0.00038 0.00038 1.74109 Z17 0.00034 0.00000 0.00000 -0.00004 -0.00005 0.00029 X18 -4.46967 -0.00003 0.00000 -0.00138 -0.00144 -4.47110 Y18 -2.38015 0.00004 0.00000 0.00059 0.00058 -2.37957 Z18 0.00020 0.00000 0.00000 -0.00001 -0.00002 0.00019 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.002069 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-7.202530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C10H8|PCUSER|18-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Azulene||0,1|C,0.1475907494,-2.217 3428405,-0.0000693698|C,1.5519306441,-2.2194676269,-0.0000483107|C,2.0 327956457,-0.9000899661,-0.0000935413|C,0.9902971168,1.3661005627,-0.0 000536031|C,-0.0580439191,2.2915249001,0.0000083423|C,-1.4353604536,2. 0520119797,0.0000854982|C,-2.1333956938,0.8403413426,0.0001216414|C,-1 .6229901533,-0.4611192215,0.0000879087|C,0.9337203284,-0.0245726164,-0 .0000541264|C,-0.2966997545,-0.8841817249,0.0000121424|H,-0.4955975632 ,-3.0896017421,-0.0000853445|H,2.1735834856,-3.108862387,-0.0000688121 |H,3.0731277247,-0.5962562431,-0.0001363843|H,1.9941489477,1.791208280 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THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 1 hours 50 minutes 1.0 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 05:54:57 2010.