Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3508. 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 17-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; ------ Indene ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.14615 -2.02564 0.00047 C 1.36577 -2.02834 0.00056 C 1.84403 -0.76898 -0.00006 C 0.7105 1.58062 -0.00037 C -0.52491 2.23513 -0.00048 C -1.71932 1.50772 -0.00027 C -1.70107 0.10634 0.00004 C 0.72984 0.18481 -0.00008 C -0.47699 -0.54896 0.00013 H -0.55669 -2.54481 0.87916 H -0.55666 -2.54524 -0.87798 H 1.9584 -2.93682 0.00086 H 2.89128 -0.48298 -0.00026 H 1.63612 2.1511 -0.00057 H -0.55738 3.32162 -0.00075 H -2.67064 2.03309 -0.00035 H -2.63464 -0.45214 0.00022 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 -0.146152 -2.025639 0.000468 2 6 0 1.365775 -2.028344 0.000559 3 6 0 1.844034 -0.768978 -0.000059 4 6 0 0.710499 1.580615 -0.000372 5 6 0 -0.524908 2.235125 -0.000480 6 6 0 -1.719321 1.507721 -0.000267 7 6 0 -1.701069 0.106341 0.000042 8 6 0 0.729837 0.184812 -0.000075 9 6 0 -0.476990 -0.548958 0.000132 10 1 0 -0.556686 -2.544809 0.879157 11 1 0 -0.556663 -2.545241 -0.877981 12 1 0 1.958395 -2.936820 0.000863 13 1 0 2.891276 -0.482976 -0.000264 14 1 0 1.636116 2.151101 -0.000573 15 1 0 -0.557376 3.321617 -0.000747 16 1 0 -2.670644 2.033093 -0.000352 17 1 0 -2.634640 -0.452140 0.000218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511929 0.000000 3 C 2.353728 1.347121 0.000000 4 C 3.706605 3.667965 2.608733 0.000000 5 C 4.277566 4.663888 3.825771 1.398075 0.000000 6 C 3.867751 4.692715 4.228577 2.430913 1.398477 7 C 2.638770 3.736631 3.651567 2.826508 2.432093 8 C 2.377699 2.302711 1.466680 1.395937 2.403782 9 C 1.513288 2.363126 2.331429 2.438281 2.784496 10 H 1.100078 2.175897 3.112885 4.404368 4.860303 11 H 1.100081 2.175956 3.112748 4.404382 4.860341 12 H 2.293331 1.084679 2.170856 4.686626 5.737230 13 H 3.406726 2.171478 1.085594 3.002365 4.365592 14 H 4.541106 4.188179 2.927472 1.087300 2.162658 15 H 5.363045 5.685120 4.743389 2.153740 1.086977 16 H 4.779788 5.726077 5.313560 3.411285 2.155226 17 H 2.944227 4.299737 4.489867 3.914339 3.416484 6 7 8 9 10 6 C 0.000000 7 C 1.401499 0.000000 8 C 2.783607 2.432173 0.000000 9 C 2.402773 1.388448 1.412393 0.000000 10 H 4.306752 3.018453 3.143092 2.182305 0.000000 11 H 4.306815 3.018522 3.143086 2.182332 1.757139 12 H 5.768843 4.759465 3.354690 3.410716 2.692714 13 H 5.022000 4.630004 2.262247 3.368913 4.112540 14 H 3.416563 3.913803 2.165094 3.428636 5.256794 15 H 2.154143 3.412628 3.390643 3.871410 5.932047 16 H 1.086753 2.156954 3.870325 3.388083 5.118549 17 H 2.163068 1.087868 3.424240 2.159821 3.077286 11 12 13 14 15 11 H 0.000000 12 H 2.692809 0.000000 13 H 4.112373 2.625189 0.000000 14 H 5.256782 5.098118 2.917840 0.000000 15 H 5.932079 6.745157 5.134991 2.486266 0.000000 16 H 5.118622 6.791763 6.104553 4.308377 2.475115 17 H 3.077384 5.222031 5.526003 5.001622 4.307699 16 17 16 H 0.000000 17 H 2.485494 0.000000 Stoichiometry C9H8 Framework group C1[X(C9H8)] Deg. of freedom 45 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 1.669909 -1.155844 0.000468 2 6 0 2.441023 0.144661 0.000559 3 6 0 1.599801 1.196839 -0.000059 4 6 0 -0.999752 1.415503 -0.000372 5 6 0 -2.191513 0.684532 -0.000480 6 6 0 -2.172500 -0.713816 -0.000267 7 6 0 -0.956528 -1.410674 0.000042 8 6 0 0.211971 0.722417 -0.000075 9 6 0 0.230154 -0.689858 0.000132 10 1 0 1.908205 -1.773332 0.879157 11 1 0 1.908588 -1.773532 -0.877981 12 1 0 3.524623 0.193009 0.000863 13 1 0 1.886034 2.244019 -0.000264 14 1 0 -1.020325 2.502609 -0.000573 15 1 0 -3.143572 1.209034 -0.000747 16 1 0 -3.108613 -1.265834 -0.000352 17 1 0 -0.950336 -2.498524 0.000218 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7778197 1.5755322 1.1195050 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 3.155671468056 -2.184229543110 0.000884162862 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 3.155671468056 -2.184229543110 0.000884162862 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 3.155671468056 -2.184229543110 0.000884162862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.155671468056 -2.184229543110 0.000884162862 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 4.612864725598 0.273369247858 0.001056166434 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 4.612864725598 0.273369247858 0.001056166434 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 4.612864725598 0.273369247858 0.001056166434 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 4.612864725598 0.273369247858 0.001056166434 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.023186210236 2.261698317410 -0.000111855488 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 3.023186210236 2.261698317410 -0.000111855488 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 3.023186210236 2.261698317410 -0.000111855488 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.023186210236 2.261698317410 -0.000111855488 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.889256868478 2.674913278287 -0.000703701291 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 -1.889256868478 2.674913278287 -0.000703701291 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 -1.889256868478 2.674913278287 -0.000703701291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.889256868478 2.674913278287 -0.000703701291 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.141359455850 1.293577235818 -0.000907344378 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 -4.141359455850 1.293577235818 -0.000907344378 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 -4.141359455850 1.293577235818 -0.000907344378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.141359455850 1.293577235818 -0.000907344378 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -4.105429576765 -1.348917562625 -0.000504163559 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 -4.105429576765 -1.348917562625 -0.000504163559 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 -4.105429576765 -1.348917562625 -0.000504163559 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -4.105429576765 -1.348917562625 -0.000504163559 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -1.807575037710 -2.665787375486 0.000078813344 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 -1.807575037710 -2.665787375486 0.000078813344 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 -1.807575037710 -2.665787375486 0.000078813344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -1.807575037710 -2.665787375486 0.000078813344 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 29 S 6 bf 106 - 106 0.400566472423 1.365170690327 -0.000142582057 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 0.400566472423 1.365170690327 -0.000142582057 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 0.400566472423 1.365170690327 -0.000142582057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 32 D 1 bf 115 - 120 0.400566472423 1.365170690327 -0.000142582057 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 33 S 6 bf 121 - 121 0.434927299534 -1.303643298830 0.000249274200 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 0.434927299534 -1.303643298830 0.000249274200 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 0.434927299534 -1.303643298830 0.000249274200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 36 D 1 bf 130 - 135 0.434927299534 -1.303643298830 0.000249274200 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 136 - 136 3.605984164909 -3.351112622526 1.661366760144 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 38 S 1 bf 137 - 137 3.605984164909 -3.351112622526 1.661366760144 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 138 - 138 3.606708696810 -3.351489456426 -1.659144329790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 139 - 139 3.606708696810 -3.351489456426 -1.659144329790 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 6.660572963272 0.364733343693 0.001631415208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 6.660572963272 0.364733343693 0.001631415208 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 3.564088246192 4.240580633840 -0.000498908420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 3.564088246192 4.240580633840 -0.000498908420 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -1.928133894922 4.729245458009 -0.001083613175 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -1.928133894922 4.729245458009 -0.001083613175 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -5.940490043034 2.284742636614 -0.001411024460 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -5.940490043034 2.284742636614 -0.001411024460 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -5.874426759554 -2.392080232749 -0.000664428795 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -5.874426759554 -2.392080232749 -0.000664428795 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.795874795938 -4.721525698352 0.000411508889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.795874795938 -4.721525698352 0.000411508889 0.1612777588D+00 0.1000000000D+01 There are 151 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.0169214049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 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) 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) 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) = -347.762853792 A.U. after 14 cycles Convg = 0.6058D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 151 NOA= 31 NOB= 31 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.10718721D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 32 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 292 with in-core refinement. Isotropic polarizability for W= 0.000000 86.34 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19358 -10.18760 -10.18649 -10.18568 -10.18528 Alpha occ. eigenvalues -- -10.18434 -10.18317 -10.18270 -10.18228 -0.87001 Alpha occ. eigenvalues -- -0.80883 -0.74875 -0.70750 -0.68684 -0.60093 Alpha occ. eigenvalues -- -0.57167 -0.55062 -0.50286 -0.46289 -0.44750 Alpha occ. eigenvalues -- -0.43762 -0.41431 -0.41063 -0.37937 -0.35843 Alpha occ. eigenvalues -- -0.35241 -0.34239 -0.32529 -0.28904 -0.23909 Alpha occ. eigenvalues -- -0.21177 Alpha virt. eigenvalues -- -0.01773 0.00584 0.05933 0.10473 0.12330 Alpha virt. eigenvalues -- 0.13772 0.15165 0.16293 0.16322 0.17945 Alpha virt. eigenvalues -- 0.18695 0.20405 0.22299 0.23507 0.27123 Alpha virt. eigenvalues -- 0.30133 0.33457 0.34697 0.39385 0.42410 Alpha virt. eigenvalues -- 0.50590 0.51609 0.52658 0.54200 0.55963 Alpha virt. eigenvalues -- 0.56299 0.58295 0.58832 0.59661 0.60183 Alpha virt. eigenvalues -- 0.61315 0.62081 0.62180 0.62848 0.65686 Alpha virt. eigenvalues -- 0.66250 0.69347 0.71076 0.74442 0.77769 Alpha virt. eigenvalues -- 0.80945 0.81109 0.83364 0.84398 0.84866 Alpha virt. eigenvalues -- 0.85840 0.86264 0.88493 0.90406 0.91817 Alpha virt. eigenvalues -- 0.94647 0.96685 0.97642 1.03119 1.07599 Alpha virt. eigenvalues -- 1.08214 1.11723 1.16164 1.21184 1.25625 Alpha virt. eigenvalues -- 1.26134 1.32884 1.35717 1.38026 1.42694 Alpha virt. eigenvalues -- 1.44064 1.44695 1.47664 1.48750 1.50329 Alpha virt. eigenvalues -- 1.50877 1.65302 1.71788 1.79200 1.80047 Alpha virt. eigenvalues -- 1.81924 1.84956 1.90308 1.91914 1.96656 Alpha virt. eigenvalues -- 1.96777 1.97725 2.02084 2.02470 2.05247 Alpha virt. eigenvalues -- 2.08675 2.14374 2.18566 2.20009 2.21700 Alpha virt. eigenvalues -- 2.24915 2.26776 2.28315 2.29129 2.38083 Alpha virt. eigenvalues -- 2.41870 2.42031 2.50771 2.56494 2.61138 Alpha virt. eigenvalues -- 2.64801 2.67818 2.72730 2.74372 2.79257 Alpha virt. eigenvalues -- 2.81042 2.84027 2.92691 2.99468 3.17157 Alpha virt. eigenvalues -- 3.43281 4.08923 4.10429 4.12516 4.15318 Alpha virt. eigenvalues -- 4.21225 4.32719 4.43072 4.51977 4.75194 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19358 -10.18760 -10.18649 -10.18568 -10.18528 1 1 C 1S 0.99273 -0.01995 -0.01578 0.00594 0.00112 2 2S 0.05068 -0.00139 -0.00103 0.00028 0.00026 3 2PX -0.00002 -0.00007 0.00025 -0.00007 -0.00002 4 2PY 0.00003 -0.00021 -0.00014 0.00006 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02343 0.00619 0.00405 -0.00189 -0.00352 7 3PX 0.00169 -0.00007 -0.00145 0.00019 0.00059 8 3PY -0.00246 0.00271 0.00137 -0.00102 -0.00105 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00908 -0.00005 -0.00030 0.00016 -0.00003 11 4YY -0.00898 -0.00015 -0.00001 0.00010 0.00009 12 4ZZ -0.00878 0.00008 0.00006 -0.00003 0.00004 13 4XY -0.00003 -0.00017 0.00013 -0.00005 0.00005 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 0.01985 0.97615 -0.01083 -0.08841 -0.15652 17 2S 0.00060 0.04870 -0.00057 -0.00474 -0.00837 18 2PX 0.00009 -0.00021 -0.00001 0.00012 0.00028 19 2PY 0.00011 -0.00016 0.00002 -0.00010 -0.00014 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00723 -0.01597 -0.00093 0.00417 0.01012 22 3PX -0.00318 0.00373 0.00070 -0.00148 -0.00406 23 3PY -0.00210 0.00030 0.00043 0.00029 0.00139 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00041 -0.00904 0.00019 0.00075 0.00116 26 4YY -0.00053 -0.00920 0.00013 0.00073 0.00118 27 4ZZ -0.00040 -0.00936 0.00013 0.00076 0.00135 28 4XY -0.00015 -0.00014 0.00000 0.00000 0.00007 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 0.00080 0.17903 0.03887 0.41234 0.88432 32 2S 0.00005 0.00828 0.00171 0.02056 0.04457 33 2PX -0.00007 -0.00017 0.00011 0.00020 -0.00025 34 2PY 0.00004 0.00027 0.00001 0.00001 -0.00034 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00277 0.00482 0.00157 -0.00478 -0.01937 37 3PX 0.00072 0.00065 -0.00099 -0.00043 0.00156 38 3PY 0.00193 -0.00289 -0.00028 0.00104 0.00509 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00196 -0.00045 -0.00435 -0.00806 41 4YY 0.00005 -0.00195 -0.00038 -0.00404 -0.00796 42 4ZZ -0.00001 -0.00191 -0.00045 -0.00407 -0.00838 43 4XY -0.00002 0.00002 -0.00001 -0.00018 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 -0.00001 0.00075 0.02209 0.08420 -0.04824 47 2S -0.00011 0.00002 0.00100 0.00375 -0.00214 48 2PX -0.00001 -0.00003 -0.00012 -0.00028 0.00014 49 2PY 0.00002 -0.00003 0.00006 0.00017 -0.00012 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00114 0.00008 -0.00092 0.00467 -0.00299 52 3PX 0.00031 0.00075 0.00097 0.00099 -0.00072 53 3PY -0.00069 0.00037 0.00124 -0.00248 0.00151 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 0.00000 -0.00025 -0.00121 0.00067 56 4YY 0.00002 -0.00002 -0.00025 -0.00103 0.00064 57 4ZZ -0.00005 -0.00001 -0.00024 -0.00098 0.00055 58 4XY 0.00000 -0.00001 0.00000 0.00011 -0.00011 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 0.00000 0.00003 0.00131 0.00773 -0.00523 62 2S -0.00001 -0.00002 -0.00011 0.00039 -0.00038 63 2PX -0.00004 0.00002 -0.00001 -0.00004 0.00000 64 2PY 0.00003 0.00000 0.00002 -0.00002 0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00079 0.00067 0.00207 -0.00243 0.00205 67 3PX -0.00021 0.00020 0.00103 -0.00107 0.00133 68 3PY 0.00029 0.00021 -0.00026 0.00075 -0.00081 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00001 0.00001 0.00000 0.00004 71 4YY -0.00001 0.00000 -0.00001 -0.00008 0.00004 72 4ZZ -0.00002 -0.00001 -0.00007 -0.00006 0.00000 73 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 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 -0.00008 0.00003 0.00817 -0.00524 0.00265 77 2S -0.00016 0.00000 0.00033 -0.00040 0.00023 78 2PX -0.00006 0.00002 -0.00005 0.00000 -0.00004 79 2PY -0.00003 0.00000 0.00002 -0.00004 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00040 0.00048 -0.00102 0.00243 -0.00275 82 3PX 0.00056 0.00005 -0.00053 0.00124 -0.00125 83 3PY 0.00065 -0.00023 -0.00062 0.00083 -0.00043 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00001 0.00001 -0.00002 0.00004 -0.00003 86 4YY -0.00001 0.00000 -0.00009 0.00006 -0.00003 87 4ZZ -0.00008 0.00000 -0.00009 -0.00001 0.00000 88 4XY -0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00042 0.00001 0.12757 -0.06082 0.02739 92 2S 0.00007 -0.00002 0.00587 -0.00287 0.00121 93 2PX -0.00002 -0.00003 -0.00032 0.00009 0.00001 94 2PY 0.00002 0.00001 -0.00021 0.00005 -0.00003 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00070 0.00011 0.00316 -0.00276 0.00256 97 3PX -0.00083 0.00069 0.00138 -0.00018 -0.00058 98 3PY 0.00057 -0.00035 0.00150 -0.00182 0.00221 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00007 0.00001 -0.00159 0.00075 -0.00035 101 4YY 0.00011 -0.00002 -0.00146 0.00071 -0.00028 102 4ZZ -0.00001 0.00000 -0.00139 0.00065 -0.00032 103 4XY 0.00007 0.00000 -0.00011 0.00007 -0.00003 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 0.00016 0.01417 0.29040 0.84939 -0.41113 107 2S -0.00029 0.00062 0.01408 0.04260 -0.02107 108 2PX -0.00004 -0.00008 0.00002 -0.00007 -0.00027 109 2PY 0.00006 0.00000 0.00030 -0.00021 -0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00199 -0.00123 0.00157 -0.01524 0.01609 112 3PX 0.00128 -0.00009 -0.00119 0.00250 0.00213 113 3PY -0.00098 -0.00042 -0.00316 0.00306 -0.00148 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00006 -0.00015 -0.00294 -0.00783 0.00328 116 4YY 0.00007 -0.00016 -0.00312 -0.00791 0.00356 117 4ZZ -0.00010 -0.00016 -0.00295 -0.00813 0.00373 118 4XY 0.00005 -0.00005 -0.00001 -0.00019 0.00003 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 C 1S 0.01649 -0.00089 0.93934 -0.27462 0.08617 122 2S 0.00054 -0.00004 0.04696 -0.01424 0.00444 123 2PX -0.00023 -0.00001 0.00009 -0.00001 -0.00005 124 2PY 0.00013 -0.00003 -0.00001 -0.00032 0.00015 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00581 -0.00195 -0.01605 0.01144 -0.00547 127 3PX 0.00394 -0.00091 0.00002 -0.00119 0.00219 128 3PY -0.00273 0.00073 -0.00129 0.00330 -0.00306 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00052 0.00005 -0.00868 0.00230 -0.00062 131 4YY -0.00039 0.00008 -0.00885 0.00219 -0.00060 132 4ZZ -0.00033 0.00003 -0.00898 0.00245 -0.00077 133 4XY 0.00005 0.00004 0.00018 -0.00011 0.00002 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00014 -0.00022 -0.00018 0.00006 0.00008 137 2S 0.00279 0.00037 0.00035 -0.00013 -0.00001 138 11 H 1S 0.00014 -0.00022 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0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.00131 0.00086 -0.00140 -0.00058 0.00000 137 2S -0.00457 0.00096 -0.00353 -0.00325 -0.00028 138 11 H 1S -0.00131 0.00087 -0.00140 -0.00058 0.00000 139 2S -0.00457 0.00096 -0.00353 -0.00325 -0.00028 140 12 H 1S 0.00011 0.00015 -0.00003 0.00000 0.00000 141 2S 0.00160 0.00218 -0.00017 0.00000 -0.00003 142 13 H 1S 0.00015 -0.00012 0.00011 0.00000 0.00000 143 2S 0.00246 -0.00062 0.00188 0.00000 0.00000 144 14 H 1S 0.00010 -0.00007 0.00029 0.00000 0.00000 145 2S 0.00150 -0.00059 0.00334 0.00000 -0.00001 146 15 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 147 2S 0.00023 0.00082 -0.00001 0.00000 0.00000 148 16 H 1S 0.00011 0.00006 0.00005 0.00000 0.00000 149 2S 0.00148 0.00027 0.00037 0.00000 -0.00003 150 17 H 1S -0.00341 -0.00142 -0.00117 0.00000 -0.00003 151 2S -0.01108 -0.00452 -0.00780 0.00000 -0.00063 131 132 133 134 135 131 4YY 0.00149 132 4ZZ 0.00010 0.00085 133 4XY 0.00000 0.00000 0.00116 134 4XZ 0.00000 0.00000 0.00000 0.00065 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 136 10 H 1S 0.00001 0.00000 0.00003 0.00004 0.00001 137 2S 0.00029 0.00007 0.00007 0.00016 0.00006 138 11 H 1S 0.00001 0.00000 0.00003 0.00004 0.00001 139 2S 0.00029 0.00007 0.00007 0.00016 0.00006 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00001 0.00000 0.00000 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00009 0.00000 0.00004 0.00000 0.00000 151 2S 0.00103 0.00008 0.00009 0.00000 0.00000 136 137 138 139 140 136 10 H 1S 0.21148 137 2S 0.10641 0.14195 138 11 H 1S -0.00039 -0.00690 0.21148 139 2S -0.00690 -0.02141 0.10640 0.14193 140 12 H 1S 0.00000 -0.00005 0.00000 -0.00005 0.21455 141 2S 0.00000 0.00061 0.00000 0.00061 0.10949 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 -0.00014 0.00000 -0.00014 -0.00041 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 0.00000 150 17 H 1S 0.00000 0.00006 0.00000 0.00006 0.00000 151 2S 0.00008 0.00101 0.00008 0.00101 0.00000 141 142 143 144 145 141 2S 0.14763 142 13 H 1S -0.00052 0.21560 143 2S -0.00239 0.11231 0.15916 144 14 H 1S 0.00000 0.00000 0.00017 0.21707 145 2S 0.00000 0.00017 0.00216 0.11456 0.16260 146 15 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00077 147 2S 0.00000 0.00000 0.00000 -0.00082 -0.00348 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 0.00000 0.00000 -0.00017 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 0.00000 0.00000 0.00000 0.00002 146 147 148 149 150 146 15 H 1S 0.21752 147 2S 0.11378 0.15588 148 16 H 1S -0.00001 -0.00083 0.21745 149 2S -0.00083 -0.00367 0.11396 0.15660 150 17 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21724 151 2S 0.00000 -0.00018 -0.00077 -0.00345 0.11524 151 151 2S 0.16426 Gross orbital populations: 1 1 1 C 1S 1.99217 2 2S 0.68224 3 2PX 0.69322 4 2PY 0.72004 5 2PZ 0.71540 6 3S 0.59603 7 3PX 0.30040 8 3PY 0.30664 9 3PZ 0.34886 10 4XX -0.00401 11 4YY 0.00085 12 4ZZ 0.00530 13 4XY 0.00891 14 4XZ 0.00580 15 4YZ 0.01182 16 2 C 1S 1.99190 17 2S 0.70966 18 2PX 0.75413 19 2PY 0.73142 20 2PZ 0.56491 21 3S 0.54914 22 3PX 0.21184 23 3PY 0.18891 24 3PZ 0.43081 25 4XX 0.01798 26 4YY -0.00252 27 4ZZ -0.02417 28 4XY 0.01077 29 4XZ 0.00255 30 4YZ 0.00558 31 3 C 1S 1.99189 32 2S 0.71187 33 2PX 0.73639 34 2PY 0.76470 35 2PZ 0.56992 36 3S 0.51012 37 3PX 0.23418 38 3PY 0.17718 39 3PZ 0.43062 40 4XX -0.00047 41 4YY 0.01621 42 4ZZ -0.02411 43 4XY 0.01126 44 4XZ 0.00533 45 4YZ 0.00350 46 4 C 1S 1.99189 47 2S 0.70697 48 2PX 0.75940 49 2PY 0.74858 50 2PZ 0.57424 51 3S 0.52531 52 3PX 0.21942 53 3PY 0.22308 54 3PZ 0.44163 55 4XX 0.00107 56 4YY 0.01472 57 4ZZ -0.02454 58 4XY 0.01077 59 4XZ 0.00610 60 4YZ 0.00200 61 5 C 1S 1.99189 62 2S 0.70964 63 2PX 0.75092 64 2PY 0.75704 65 2PZ 0.56643 66 3S 0.52256 67 3PX 0.21899 68 3PY 0.17414 69 3PZ 0.43159 70 4XX 0.00979 71 4YY 0.00236 72 4ZZ -0.02451 73 4XY 0.01348 74 4XZ 0.00300 75 4YZ 0.00538 76 6 C 1S 1.99188 77 2S 0.70910 78 2PX 0.74915 79 2PY 0.75577 80 2PZ 0.56981 81 3S 0.52130 82 3PX 0.21633 83 3PY 0.17783 84 3PZ 0.43618 85 4XX 0.00933 86 4YY 0.00264 87 4ZZ -0.02444 88 4XY 0.01369 89 4XZ 0.00305 90 4YZ 0.00510 91 7 C 1S 1.99190 92 2S 0.70736 93 2PX 0.76041 94 2PY 0.74887 95 2PZ 0.57203 96 3S 0.53561 97 3PX 0.20458 98 3PY 0.22333 99 3PZ 0.43477 100 4XX 0.00096 101 4YY 0.01464 102 4ZZ -0.02460 103 4XY 0.01077 104 4XZ 0.00648 105 4YZ 0.00203 106 8 C 1S 1.99194 107 2S 0.71702 108 2PX 0.75940 109 2PY 0.75596 110 2PZ 0.57172 111 3S 0.46275 112 3PX 0.09298 113 3PY 0.11689 114 3PZ 0.40001 115 4XX 0.00686 116 4YY 0.00041 117 4ZZ -0.02351 118 4XY 0.01217 119 4XZ 0.00748 120 4YZ 0.00516 121 9 C 1S 1.99195 122 2S 0.71439 123 2PX 0.74678 124 2PY 0.75526 125 2PZ 0.57282 126 3S 0.46920 127 3PX 0.08324 128 3PY 0.15949 129 3PZ 0.39747 130 4XX 0.00647 131 4YY 0.00095 132 4ZZ -0.02340 133 4XY 0.01181 134 4XZ 0.00571 135 4YZ 0.00556 136 10 H 1S 0.52087 137 2S 0.30924 138 11 H 1S 0.52087 139 2S 0.30923 140 12 H 1S 0.52956 141 2S 0.33798 142 13 H 1S 0.53050 143 2S 0.33965 144 14 H 1S 0.53277 145 2S 0.34210 146 15 H 1S 0.53391 147 2S 0.34105 148 16 H 1S 0.53383 149 2S 0.34170 150 17 H 1S 0.53307 151 2S 0.34440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265947 0.364852 -0.084656 0.017310 -0.000381 0.006801 2 C 0.364852 4.973358 0.620704 0.006646 -0.000373 -0.000149 3 C -0.084656 0.620704 5.006414 -0.093743 0.007953 -0.000210 4 C 0.017310 0.006646 -0.093743 5.138586 0.490354 -0.024114 5 C -0.000381 -0.000373 0.007953 0.490354 4.883261 0.542283 6 C 0.006801 -0.000149 -0.000210 -0.024114 0.542283 4.890702 7 C -0.086605 0.004006 0.015612 -0.067040 -0.021161 0.499628 8 C -0.068912 -0.003696 0.378888 0.471774 -0.000324 -0.042212 9 C 0.323981 -0.076647 -0.030082 -0.053121 -0.042028 -0.010037 10 H 0.345667 -0.026004 -0.000357 -0.000183 0.000021 -0.000089 11 H 0.345669 -0.025995 -0.000365 -0.000183 0.000022 -0.000089 12 H -0.045670 0.358654 -0.032311 -0.000197 0.000003 0.000002 13 H 0.007438 -0.052746 0.358410 -0.003600 0.000024 0.000004 14 H -0.000274 0.000159 -0.007257 0.352625 -0.047425 0.004391 15 H 0.000011 0.000003 -0.000159 -0.039586 0.356867 -0.040553 16 H -0.000154 0.000003 0.000007 0.004495 -0.040903 0.356818 17 H -0.007359 0.000135 -0.000269 0.000617 0.004487 -0.046463 7 8 9 10 11 12 1 C -0.086605 -0.068912 0.323981 0.345667 0.345669 -0.045670 2 C 0.004006 -0.003696 -0.076647 -0.026004 -0.025995 0.358654 3 C 0.015612 0.378888 -0.030082 -0.000357 -0.000365 -0.032311 4 C -0.067040 0.471774 -0.053121 -0.000183 -0.000183 -0.000197 5 C -0.021161 -0.000324 -0.042028 0.000021 0.000022 0.000003 6 C 0.499628 -0.042212 -0.010037 -0.000089 -0.000089 0.000002 7 C 5.049793 -0.027280 0.503626 -0.000818 -0.000819 -0.000092 8 C -0.027280 4.681750 0.554716 0.000818 0.000819 0.003868 9 C 0.503626 0.554716 4.794473 -0.021144 -0.021134 0.004329 10 H -0.000818 0.000818 -0.021144 0.566247 -0.035609 0.000562 11 H -0.000819 0.000819 -0.021134 -0.035609 0.566217 0.000562 12 H -0.000092 0.003868 0.004329 0.000562 0.000562 0.581157 13 H -0.000219 -0.041967 0.004551 -0.000143 -0.000143 -0.003327 14 H 0.000575 -0.039189 0.005195 0.000004 0.000004 -0.000001 15 H 0.004384 0.002534 0.001096 0.000000 0.000000 0.000000 16 H -0.040080 0.001010 0.002937 0.000001 0.000001 0.000000 17 H 0.355619 0.004635 -0.043001 0.001144 0.001144 0.000001 13 14 15 16 17 1 C 0.007438 -0.000274 0.000011 -0.000154 -0.007359 2 C -0.052746 0.000159 0.000003 0.000003 0.000135 3 C 0.358410 -0.007257 -0.000159 0.000007 -0.000269 4 C -0.003600 0.352625 -0.039586 0.004495 0.000617 5 C 0.000024 -0.047425 0.356867 -0.040903 0.004487 6 C 0.000004 0.004391 -0.040553 0.356818 -0.046463 7 C -0.000219 0.000575 0.004384 -0.040080 0.355619 8 C -0.041967 -0.039189 0.002534 0.001010 0.004635 9 C 0.004551 0.005195 0.001096 0.002937 -0.043001 10 H -0.000143 0.000004 0.000000 0.000001 0.001144 11 H -0.000143 0.000004 0.000000 0.000001 0.001144 12 H -0.003327 -0.000001 0.000000 0.000000 0.000001 13 H 0.599365 0.002505 -0.000001 0.000000 0.000002 14 H 0.002505 0.608795 -0.005077 -0.000178 0.000021 15 H -0.000001 -0.005077 0.600971 -0.005345 -0.000182 16 H 0.000000 -0.000178 -0.005345 0.601961 -0.005038 17 H 0.000002 0.000021 -0.000182 -0.005038 0.611971 Mulliken atomic charges: 1 1 C -0.383664 2 C -0.142909 3 C -0.138579 4 C -0.200638 5 C -0.132682 6 C -0.136715 7 C -0.189129 8 C 0.122768 9 C 0.102291 10 H 0.169884 11 H 0.169899 12 H 0.132461 13 H 0.129846 14 H 0.125128 15 H 0.125036 16 H 0.124467 17 H 0.122535 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043880 2 C -0.010448 3 C -0.008733 4 C -0.075511 5 C -0.007646 6 C -0.012248 7 C -0.066593 8 C 0.122768 9 C 0.102291 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.052553 2 C -0.066722 3 C 0.000980 4 C -0.019995 5 C -0.018140 6 C -0.055843 7 C 0.020679 8 C 0.042469 9 C -0.034167 10 H -0.006305 11 H -0.006280 12 H 0.024300 13 H 0.020152 14 H 0.015902 15 H 0.008401 16 H 0.010528 17 H 0.011489 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039968 2 C -0.042422 3 C 0.021131 4 C -0.004094 5 C -0.009739 6 C -0.045315 7 C 0.032168 8 C 0.042469 9 C -0.034167 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1049.8017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5599 Y= -0.3549 Z= 0.0001 Tot= 0.6629 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0736 YY= -46.8775 ZZ= -55.6325 XY= -0.7733 XZ= 0.0018 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7876 YY= 2.9837 ZZ= -5.7713 XY= -0.7733 XZ= 0.0018 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5074 YYY= 1.7525 ZZZ= 0.0021 XYY= 0.1030 XXY= -1.2776 XXZ= 0.0002 XZZ= 2.5379 YZZ= -2.2104 YYZ= -0.0021 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.6204 YYYY= -404.4362 ZZZZ= -64.2526 XXXY= -1.4656 XXXZ= -0.0528 YYYX= 3.3109 YYYZ= 0.0239 ZZZX= -0.0846 ZZZY= 0.0311 XXYY= -215.3633 XXZZ= -181.6152 YYZZ= -87.2562 XXYZ= 0.0072 YYXZ= -0.0269 ZZXY= -4.4239 N-N= 3.940169214049D+02 E-N=-1.592984667524D+03 KE= 3.443479258658D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19358 15.88417 2 (A)--O -10.18760 15.87859 3 (A)--O -10.18649 15.87660 4 (A)--O -10.18568 15.87941 5 (A)--O -10.18528 15.88508 6 (A)--O -10.18434 15.88063 7 (A)--O -10.18317 15.87446 8 (A)--O -10.18270 15.88222 9 (A)--O -10.18228 15.88797 10 (A)--O -0.87001 1.45653 11 (A)--O -0.80883 1.49137 12 (A)--O -0.74875 1.57890 13 (A)--O -0.70750 1.64380 14 (A)--O -0.68684 1.53408 15 (A)--O -0.60093 1.44785 16 (A)--O -0.57167 1.47013 17 (A)--O -0.55062 1.27872 18 (A)--O -0.50286 1.07700 19 (A)--O -0.46289 1.24645 20 (A)--O -0.44750 1.36110 21 (A)--O -0.43762 0.90989 22 (A)--O -0.41431 1.29109 23 (A)--O -0.41063 1.41534 24 (A)--O -0.37937 1.37822 25 (A)--O -0.35843 1.36678 26 (A)--O -0.35241 0.96524 27 (A)--O -0.34239 1.50481 28 (A)--O -0.32529 1.44454 29 (A)--O -0.28904 1.04906 30 (A)--O -0.23909 1.14147 31 (A)--O -0.21177 1.19246 32 (A)--V -0.01773 1.33669 33 (A)--V 0.00584 1.34879 34 (A)--V 0.05933 1.42038 35 (A)--V 0.10473 0.97020 36 (A)--V 0.12330 0.98283 37 (A)--V 0.13772 0.97324 38 (A)--V 0.15165 1.12858 39 (A)--V 0.16293 1.31837 40 (A)--V 0.16322 1.10288 41 (A)--V 0.17945 1.14195 42 (A)--V 0.18695 1.18390 43 (A)--V 0.20405 1.43876 44 (A)--V 0.22299 1.56504 45 (A)--V 0.23507 1.64977 46 (A)--V 0.27123 1.63625 47 (A)--V 0.30133 1.46868 48 (A)--V 0.33457 1.44414 49 (A)--V 0.34697 1.66952 50 (A)--V 0.39385 1.94244 51 (A)--V 0.42410 1.96534 52 (A)--V 0.50590 1.85447 53 (A)--V 0.51609 2.34366 54 (A)--V 0.52658 1.99724 55 (A)--V 0.54200 1.91677 56 (A)--V 0.55963 2.02374 57 (A)--V 0.56299 2.14311 58 (A)--V 0.58295 2.20689 59 (A)--V 0.58832 2.19773 60 (A)--V 0.59661 2.02055 61 (A)--V 0.60183 2.22145 62 (A)--V 0.61315 2.25115 63 (A)--V 0.62081 2.13503 64 (A)--V 0.62180 2.10526 65 (A)--V 0.62848 2.09751 66 (A)--V 0.65686 2.15324 67 (A)--V 0.66250 2.18177 68 (A)--V 0.69347 2.21823 69 (A)--V 0.71076 2.21454 70 (A)--V 0.74442 2.59510 71 (A)--V 0.77769 2.07098 72 (A)--V 0.80945 2.31422 73 (A)--V 0.81109 2.46074 74 (A)--V 0.83364 2.83022 75 (A)--V 0.84398 2.74648 76 (A)--V 0.84866 2.69573 77 (A)--V 0.85840 2.85210 78 (A)--V 0.86264 2.42630 79 (A)--V 0.88493 2.54747 80 (A)--V 0.90406 2.53977 81 (A)--V 0.91817 2.66025 82 (A)--V 0.94647 2.47766 83 (A)--V 0.96685 2.70504 84 (A)--V 0.97642 2.51880 85 (A)--V 1.03119 2.48330 86 (A)--V 1.07599 2.16763 87 (A)--V 1.08214 2.27149 88 (A)--V 1.11723 2.22670 89 (A)--V 1.16164 2.32480 90 (A)--V 1.21184 2.43058 91 (A)--V 1.25625 2.43288 92 (A)--V 1.26134 2.39448 93 (A)--V 1.32884 2.45063 94 (A)--V 1.35717 2.49604 95 (A)--V 1.38026 2.50545 96 (A)--V 1.42694 2.52806 97 (A)--V 1.44064 2.55712 98 (A)--V 1.44695 2.60833 99 (A)--V 1.47664 2.63877 100 (A)--V 1.48750 2.82020 101 (A)--V 1.50329 2.68408 102 (A)--V 1.50877 2.69250 103 (A)--V 1.65302 2.85622 104 (A)--V 1.71788 2.96276 105 (A)--V 1.79200 2.90139 106 (A)--V 1.80047 3.22277 107 (A)--V 1.81924 3.19794 108 (A)--V 1.84956 3.27211 109 (A)--V 1.90308 3.16469 110 (A)--V 1.91914 3.35002 111 (A)--V 1.96656 3.26987 112 (A)--V 1.96777 3.13887 113 (A)--V 1.97725 3.39078 114 (A)--V 2.02084 3.24648 115 (A)--V 2.02470 3.55578 116 (A)--V 2.05247 3.59731 117 (A)--V 2.08675 3.58824 118 (A)--V 2.14374 3.59446 119 (A)--V 2.18566 3.41324 120 (A)--V 2.20009 3.39799 121 (A)--V 2.21700 3.62097 122 (A)--V 2.24915 3.77322 123 (A)--V 2.26776 3.51557 124 (A)--V 2.28315 3.51097 125 (A)--V 2.29129 3.69291 126 (A)--V 2.38083 3.63457 127 (A)--V 2.41870 3.72341 128 (A)--V 2.42031 3.83465 129 (A)--V 2.50771 3.77169 130 (A)--V 2.56494 4.14154 131 (A)--V 2.61138 4.10801 132 (A)--V 2.64801 4.36910 133 (A)--V 2.67818 3.96007 134 (A)--V 2.72730 4.49556 135 (A)--V 2.74372 4.42561 136 (A)--V 2.79257 4.54996 137 (A)--V 2.81042 4.51902 138 (A)--V 2.84027 4.52297 139 (A)--V 2.92691 4.71071 140 (A)--V 2.99468 4.62678 141 (A)--V 3.17157 5.07429 142 (A)--V 3.43281 5.26929 143 (A)--V 4.08923 10.19902 144 (A)--V 4.10429 10.19472 145 (A)--V 4.12516 10.22301 146 (A)--V 4.15318 10.15973 147 (A)--V 4.21225 10.18333 148 (A)--V 4.32719 10.15335 149 (A)--V 4.43072 10.17902 150 (A)--V 4.51977 10.39671 151 (A)--V 4.75194 10.44020 Total kinetic energy from orbitals= 3.443479258658D+02 Exact polarizability: 125.429 -3.617 97.835 0.019 -0.012 35.753 Approx polarizability: 201.740 -11.443 169.691 0.034 -0.025 55.137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038614 -0.000004524 0.000023313 2 6 -0.000037802 -0.000045223 -0.000032893 3 6 0.000129784 0.000044671 0.000033737 4 6 -0.000082416 0.000092849 -0.000005218 5 6 0.000107636 -0.000007390 0.000002046 6 6 0.000024391 -0.000137383 -0.000000814 7 6 -0.000162994 0.000024286 0.000001414 8 6 0.000092212 0.000002354 -0.000023996 9 6 0.000032605 -0.000033086 0.000002406 10 1 -0.000022597 0.000009021 0.000044471 11 1 -0.000012208 0.000010196 -0.000044461 12 1 -0.000069262 0.000052392 -0.000003521 13 1 -0.000074350 -0.000005408 0.000002078 14 1 0.000017541 -0.000032065 0.000000676 15 1 -0.000043656 -0.000001799 0.000001301 16 1 0.000010815 0.000055898 0.000000197 17 1 0.000051688 -0.000024787 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162994 RMS 0.000052251 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000039( 1) -0.000005( 18) 0.000023( 35) 2 C -0.000038( 2) -0.000045( 19) -0.000033( 36) 3 C 0.000130( 3) 0.000045( 20) 0.000034( 37) 4 C -0.000082( 4) 0.000093( 21) -0.000005( 38) 5 C 0.000108( 5) -0.000007( 22) 0.000002( 39) 6 C 0.000024( 6) -0.000137( 23) -0.000001( 40) 7 C -0.000163( 7) 0.000024( 24) 0.000001( 41) 8 C 0.000092( 8) 0.000002( 25) -0.000024( 42) 9 C 0.000033( 9) -0.000033( 26) 0.000002( 43) 10 H -0.000023( 10) 0.000009( 27) 0.000044( 44) 11 H -0.000012( 11) 0.000010( 28) -0.000044( 45) 12 H -0.000069( 12) 0.000052( 29) -0.000004( 46) 13 H -0.000074( 13) -0.000005( 30) 0.000002( 47) 14 H 0.000018( 14) -0.000032( 31) 0.000001( 48) 15 H -0.000044( 15) -0.000002( 32) 0.000001( 49) 16 H 0.000011( 16) 0.000056( 33) 0.000000( 50) 17 H 0.000052( 17) -0.000025( 34) -0.000001( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000162994 RMS 0.000052251 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.0169214049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 394.0169214049 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) = -347.762661415 A.U. after 11 cycles Convg = 0.3386D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 151 NOA= 31 NOB= 31 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.10706063D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 4.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 86.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19652 -10.19086 -10.18887 -10.18612 -10.18516 Alpha occ. eigenvalues -- -10.18253 -10.18130 -10.17980 -10.17927 -0.87047 Alpha occ. eigenvalues -- -0.80833 -0.74805 -0.70714 -0.68803 -0.60039 Alpha occ. eigenvalues -- -0.57085 -0.55202 -0.50340 -0.46196 -0.44631 Alpha occ. eigenvalues -- -0.44025 -0.41316 -0.41001 -0.38081 -0.36080 Alpha occ. eigenvalues -- -0.35146 -0.34064 -0.32451 -0.28994 -0.23741 Alpha occ. eigenvalues -- -0.21211 Alpha virt. eigenvalues -- -0.01874 0.00746 0.05904 0.10864 0.11852 Alpha virt. eigenvalues -- 0.13463 0.14973 0.16117 0.16325 0.18066 Alpha virt. eigenvalues -- 0.19047 0.20299 0.22261 0.23374 0.27246 Alpha virt. eigenvalues -- 0.30263 0.33509 0.34821 0.39369 0.42259 Alpha virt. eigenvalues -- 0.50580 0.51603 0.52705 0.54070 0.55872 Alpha virt. eigenvalues -- 0.56111 0.58464 0.59020 0.59777 0.60192 Alpha virt. eigenvalues -- 0.61211 0.62050 0.62515 0.63070 0.65736 Alpha virt. eigenvalues -- 0.66056 0.69359 0.71178 0.74263 0.77749 Alpha virt. eigenvalues -- 0.80860 0.80884 0.83384 0.84754 0.84908 Alpha virt. eigenvalues -- 0.85746 0.85948 0.88304 0.90388 0.91767 Alpha virt. eigenvalues -- 0.94686 0.96975 0.97740 1.03103 1.07606 Alpha virt. eigenvalues -- 1.08202 1.11860 1.16306 1.21187 1.25573 Alpha virt. eigenvalues -- 1.26285 1.32787 1.35603 1.37951 1.42694 Alpha virt. eigenvalues -- 1.44260 1.44649 1.47814 1.48688 1.50442 Alpha virt. eigenvalues -- 1.51023 1.65190 1.71732 1.79106 1.80067 Alpha virt. eigenvalues -- 1.81874 1.84941 1.90449 1.92078 1.96573 Alpha virt. eigenvalues -- 1.96723 1.97753 2.01901 2.02449 2.05267 Alpha virt. eigenvalues -- 2.08738 2.14439 2.18554 2.20080 2.21633 Alpha virt. eigenvalues -- 2.24927 2.26893 2.28389 2.29059 2.38057 Alpha virt. eigenvalues -- 2.41764 2.42017 2.50651 2.56383 2.61200 Alpha virt. eigenvalues -- 2.64951 2.67958 2.72714 2.74415 2.79369 Alpha virt. eigenvalues -- 2.80986 2.84038 2.92703 2.99391 3.17187 Alpha virt. eigenvalues -- 3.43424 4.08948 4.10524 4.12621 4.15195 Alpha virt. eigenvalues -- 4.21095 4.32838 4.43219 4.51727 4.75280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271959 0.363336 -0.085177 0.017588 -0.000458 0.006904 2 C 0.363336 4.982679 0.620705 0.006638 -0.000364 -0.000143 3 C -0.085177 0.620705 5.009681 -0.094497 0.008032 -0.000294 4 C 0.017588 0.006638 -0.094497 5.137823 0.490319 -0.023824 5 C -0.000458 -0.000364 0.008032 0.490319 4.879574 0.541418 6 C 0.006904 -0.000143 -0.000294 -0.023824 0.541418 4.886271 7 C -0.088023 0.004034 0.015863 -0.067500 -0.021079 0.499211 8 C -0.068218 -0.003837 0.376729 0.471486 -0.000041 -0.042609 9 C 0.322207 -0.076637 -0.029424 -0.052637 -0.042365 -0.009338 10 H 0.344597 -0.026271 -0.000390 -0.000185 0.000023 -0.000090 11 H 0.344599 -0.026263 -0.000397 -0.000185 0.000023 -0.000090 12 H -0.046987 0.356307 -0.033442 -0.000202 0.000004 0.000002 13 H 0.007515 -0.054534 0.357229 -0.003599 0.000019 0.000005 14 H -0.000274 0.000160 -0.007335 0.353357 -0.046130 0.004397 15 H 0.000011 0.000003 -0.000155 -0.038985 0.358579 -0.038947 16 H -0.000151 0.000003 0.000007 0.004402 -0.039266 0.358494 17 H -0.007475 0.000135 -0.000266 0.000605 0.004503 -0.045267 7 8 9 10 11 12 1 C -0.088023 -0.068218 0.322207 0.344597 0.344599 -0.046987 2 C 0.004034 -0.003837 -0.076637 -0.026271 -0.026263 0.356307 3 C 0.015863 0.376729 -0.029424 -0.000390 -0.000397 -0.033442 4 C -0.067500 0.471486 -0.052637 -0.000185 -0.000185 -0.000202 5 C -0.021079 -0.000041 -0.042365 0.000023 0.000023 0.000004 6 C 0.499211 -0.042609 -0.009338 -0.000090 -0.000090 0.000002 7 C 5.050753 -0.026545 0.502824 -0.000765 -0.000766 -0.000094 8 C -0.026545 4.683575 0.555121 0.000808 0.000809 0.003944 9 C 0.502824 0.555121 4.795351 -0.020710 -0.020700 0.004441 10 H -0.000765 0.000808 -0.020710 0.572214 -0.036602 0.000607 11 H -0.000766 0.000809 -0.020700 -0.036602 0.572189 0.000607 12 H -0.000094 0.003944 0.004441 0.000607 0.000607 0.598535 13 H -0.000222 -0.041118 0.004591 -0.000145 -0.000144 -0.003436 14 H 0.000569 -0.040592 0.005148 0.000004 0.000004 -0.000001 15 H 0.004294 0.002503 0.001091 0.000000 0.000000 0.000000 16 H -0.039503 0.001006 0.002882 0.000001 0.000001 0.000000 17 H 0.356435 0.004601 -0.044460 0.001158 0.001157 0.000001 13 14 15 16 17 1 C 0.007515 -0.000274 0.000011 -0.000151 -0.007475 2 C -0.054534 0.000160 0.000003 0.000003 0.000135 3 C 0.357229 -0.007335 -0.000155 0.000007 -0.000266 4 C -0.003599 0.353357 -0.038985 0.004402 0.000605 5 C 0.000019 -0.046130 0.358579 -0.039266 0.004503 6 C 0.000005 0.004397 -0.038947 0.358494 -0.045267 7 C -0.000222 0.000569 0.004294 -0.039503 0.356435 8 C -0.041118 -0.040592 0.002503 0.001006 0.004601 9 C 0.004591 0.005148 0.001091 0.002882 -0.044460 10 H -0.000145 0.000004 0.000000 0.000001 0.001158 11 H -0.000144 0.000004 0.000000 0.000001 0.001157 12 H -0.003436 -0.000001 0.000000 0.000000 0.000001 13 H 0.605666 0.002528 -0.000001 0.000000 0.000002 14 H 0.002528 0.606642 -0.004984 -0.000175 0.000021 15 H -0.000001 -0.004984 0.585867 -0.005124 -0.000178 16 H 0.000000 -0.000175 -0.005124 0.586888 -0.004951 17 H 0.000002 0.000021 -0.000178 -0.004951 0.610248 Mulliken atomic charges: 1 1 C -0.381953 2 C -0.145951 3 C -0.136870 4 C -0.200605 5 C -0.132789 6 C -0.136101 7 C -0.189487 8 C 0.122377 9 C 0.102616 10 H 0.165746 11 H 0.165758 12 H 0.119714 13 H 0.125643 14 H 0.126660 15 H 0.136025 16 H 0.135486 17 H 0.123731 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050449 2 C -0.026236 3 C -0.011228 4 C -0.073945 5 C 0.003236 6 C -0.000614 7 C -0.065756 8 C 0.122377 9 C 0.102616 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.058391 2 C -0.078725 3 C 0.023193 4 C -0.012584 5 C -0.020498 6 C -0.048360 7 C 0.015282 8 C 0.023684 9 C -0.034200 10 H -0.011663 11 H -0.011642 12 H 0.013220 13 H 0.016450 14 H 0.017281 15 H 0.017753 16 H 0.019834 17 H 0.012585 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.035087 2 C -0.065506 3 C 0.039643 4 C 0.004697 5 C -0.002745 6 C -0.028526 7 C 0.027867 8 C 0.023684 9 C -0.034200 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1049.7733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0424 Y= -0.3375 Z= 0.0000 Tot= 0.3402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0525 YY= -46.8433 ZZ= -55.6496 XY= -0.7427 XZ= 0.0017 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7960 YY= 3.0051 ZZ= -5.8011 XY= -0.7427 XZ= 0.0017 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.6590 YYY= 1.8238 ZZZ= 0.0019 XYY= -0.9824 XXY= -1.2940 XXZ= -0.0008 XZZ= 2.1220 YZZ= -2.1564 YYZ= -0.0022 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.3100 YYYY= -404.4135 ZZZZ= -64.3121 XXXY= -1.5676 XXXZ= -0.0533 YYYX= 3.4174 YYYZ= 0.0238 ZZZX= -0.0847 ZZZY= 0.0312 XXYY= -214.7978 XXZZ= -181.6874 YYZZ= -87.3113 XXYZ= 0.0070 YYXZ= -0.0267 ZZXY= -4.3128 N-N= 3.940169214049D+02 E-N=-1.592987447131D+03 KE= 3.443483109577D+02 Exact polarizability: 125.403 -3.607 97.833 0.019 -0.012 35.787 Approx polarizability: 201.668 -11.437 169.719 0.034 -0.025 55.177 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048072 -0.000101559 0.000023360 2 6 0.000254005 0.000076467 -0.000032710 3 6 -0.000034259 -0.000227421 0.000033833 4 6 0.000026427 0.000010059 -0.000005352 5 6 -0.000105110 0.000387066 0.000001938 6 6 0.000190334 -0.000238764 -0.000000830 7 6 -0.000085786 -0.000231828 0.000001392 8 6 -0.000393613 -0.000096847 -0.000023989 9 6 -0.000014090 0.000440055 0.000002265 10 1 -0.000051013 -0.000082434 0.000146691 11 1 -0.000046721 -0.000072979 -0.000146713 12 1 0.000150704 0.000021922 -0.000003589 13 1 -0.000074014 0.000079531 0.000002061 14 1 -0.000073412 -0.000026641 0.000000708 15 1 0.000153082 -0.000191628 0.000001407 16 1 0.000114924 0.000191027 0.000000238 17 1 -0.000059531 0.000063974 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440055 RMS 0.000142249 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.0169214049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 394.0169214049 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) = -347.763494101 A.U. after 11 cycles Convg = 0.3428D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 151 NOA= 31 NOB= 31 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.10771118D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 7.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 86.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19067 -10.18695 -10.18627 -10.18619 -10.18599 Alpha occ. eigenvalues -- -10.18529 -10.18446 -10.18438 -10.18187 -0.86970 Alpha occ. eigenvalues -- -0.80931 -0.74960 -0.70790 -0.68561 -0.60154 Alpha occ. eigenvalues -- -0.57268 -0.54924 -0.50237 -0.46386 -0.44874 Alpha occ. eigenvalues -- -0.43507 -0.41558 -0.41131 -0.37788 -0.35596 Alpha occ. eigenvalues -- -0.35344 -0.34398 -0.32594 -0.28824 -0.24078 Alpha occ. eigenvalues -- -0.21131 Alpha virt. eigenvalues -- -0.01691 0.00420 0.05974 0.10005 0.12820 Alpha virt. eigenvalues -- 0.13878 0.15355 0.16254 0.16438 0.17825 Alpha virt. eigenvalues -- 0.18573 0.20546 0.22375 0.23654 0.26986 Alpha virt. eigenvalues -- 0.29997 0.33413 0.34577 0.39409 0.42561 Alpha virt. eigenvalues -- 0.50590 0.51610 0.52571 0.54299 0.56067 Alpha virt. eigenvalues -- 0.56486 0.58120 0.58661 0.59528 0.60148 Alpha virt. eigenvalues -- 0.61384 0.61902 0.62105 0.62657 0.65623 Alpha virt. eigenvalues -- 0.66450 0.69348 0.71001 0.74617 0.77786 Alpha virt. eigenvalues -- 0.81034 0.81299 0.83229 0.84023 0.84771 Alpha virt. eigenvalues -- 0.86065 0.86584 0.88724 0.90284 0.92002 Alpha virt. eigenvalues -- 0.94609 0.96415 0.97554 1.03128 1.07591 Alpha virt. eigenvalues -- 1.08225 1.11589 1.16024 1.21187 1.25679 Alpha virt. eigenvalues -- 1.25980 1.32983 1.35824 1.38096 1.42672 Alpha virt. eigenvalues -- 1.43880 1.44719 1.47504 1.48824 1.50187 Alpha virt. eigenvalues -- 1.50788 1.65411 1.71836 1.79293 1.80012 Alpha virt. eigenvalues -- 1.81969 1.84977 1.90164 1.91731 1.96753 Alpha virt. eigenvalues -- 1.96827 1.97694 2.02264 2.02489 2.05228 Alpha virt. eigenvalues -- 2.08612 2.14304 2.18568 2.19936 2.21773 Alpha virt. eigenvalues -- 2.24897 2.26657 2.28239 2.29205 2.38109 Alpha virt. eigenvalues -- 2.41979 2.42041 2.50894 2.56584 2.61083 Alpha virt. eigenvalues -- 2.64651 2.67678 2.72736 2.74323 2.79137 Alpha virt. eigenvalues -- 2.81109 2.84020 2.92678 2.99548 3.17126 Alpha virt. eigenvalues -- 3.43136 4.08838 4.10367 4.12405 4.15454 Alpha virt. eigenvalues -- 4.21357 4.32598 4.42923 4.52228 4.75108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260472 0.366300 -0.084176 0.017036 -0.000306 0.006699 2 C 0.366300 4.964508 0.620524 0.006654 -0.000381 -0.000156 3 C -0.084176 0.620524 5.003490 -0.092996 0.007875 -0.000127 4 C 0.017036 0.006654 -0.092996 5.139661 0.490300 -0.024415 5 C -0.000306 -0.000381 0.007875 0.490300 4.887252 0.543131 6 C 0.006699 -0.000156 -0.000127 -0.024415 0.543131 4.895511 7 C -0.085223 0.003979 0.015364 -0.066566 -0.021242 0.499890 8 C -0.069563 -0.003575 0.380973 0.471856 -0.000618 -0.041805 9 C 0.325490 -0.076634 -0.030712 -0.053617 -0.041692 -0.010748 10 H 0.346670 -0.025733 -0.000325 -0.000182 0.000020 -0.000087 11 H 0.346672 -0.025723 -0.000332 -0.000182 0.000020 -0.000088 12 H -0.044386 0.360669 -0.031226 -0.000192 0.000003 0.000002 13 H 0.007362 -0.050993 0.359535 -0.003601 0.000030 0.000004 14 H -0.000274 0.000157 -0.007178 0.351884 -0.048726 0.004384 15 H 0.000011 0.000003 -0.000162 -0.040190 0.354913 -0.042220 16 H -0.000158 0.000003 0.000007 0.004592 -0.042602 0.354905 17 H -0.007245 0.000136 -0.000272 0.000629 0.004471 -0.047666 7 8 9 10 11 12 1 C -0.085223 -0.069563 0.325490 0.346670 0.346672 -0.044386 2 C 0.003979 -0.003575 -0.076634 -0.025733 -0.025723 0.360669 3 C 0.015364 0.380973 -0.030712 -0.000325 -0.000332 -0.031226 4 C -0.066566 0.471856 -0.053617 -0.000182 -0.000182 -0.000192 5 C -0.021242 -0.000618 -0.041692 0.000020 0.000020 0.000003 6 C 0.499890 -0.041805 -0.010748 -0.000087 -0.000088 0.000002 7 C 5.049106 -0.028027 0.504345 -0.000870 -0.000870 -0.000091 8 C -0.028027 4.680314 0.554143 0.000828 0.000828 0.003795 9 C 0.504345 0.554143 4.794016 -0.021569 -0.021559 0.004219 10 H -0.000870 0.000828 -0.021569 0.560343 -0.034638 0.000519 11 H -0.000870 0.000828 -0.021559 -0.034638 0.560308 0.000519 12 H -0.000091 0.003795 0.004219 0.000519 0.000519 0.564381 13 H -0.000217 -0.042791 0.004513 -0.000142 -0.000142 -0.003223 14 H 0.000580 -0.037776 0.005242 0.000004 0.000004 -0.000001 15 H 0.004477 0.002566 0.001101 0.000000 0.000000 0.000000 16 H -0.040660 0.001012 0.002995 0.000001 0.000001 0.000000 17 H 0.354798 0.004670 -0.041534 0.001131 0.001131 0.000001 13 14 15 16 17 1 C 0.007362 -0.000274 0.000011 -0.000158 -0.007245 2 C -0.050993 0.000157 0.000003 0.000003 0.000136 3 C 0.359535 -0.007178 -0.000162 0.000007 -0.000272 4 C -0.003601 0.351884 -0.040190 0.004592 0.000629 5 C 0.000030 -0.048726 0.354913 -0.042602 0.004471 6 C 0.000004 0.004384 -0.042220 0.354905 -0.047666 7 C -0.000217 0.000580 0.004477 -0.040660 0.354798 8 C -0.042791 -0.037776 0.002566 0.001012 0.004670 9 C 0.004513 0.005242 0.001101 0.002995 -0.041534 10 H -0.000142 0.000004 0.000000 0.000001 0.001131 11 H -0.000142 0.000004 0.000000 0.000001 0.001131 12 H -0.003223 -0.000001 0.000000 0.000000 0.000001 13 H 0.593133 0.002483 -0.000001 0.000000 0.000002 14 H 0.002483 0.610942 -0.005173 -0.000182 0.000022 15 H -0.000001 -0.005173 0.616535 -0.005578 -0.000185 16 H 0.000000 -0.000182 -0.005578 0.617489 -0.005129 17 H 0.000002 0.000022 -0.000185 -0.005129 0.613687 Mulliken atomic charges: 1 1 C -0.385381 2 C -0.139737 3 C -0.140260 4 C -0.200671 5 C -0.132449 6 C -0.137214 7 C -0.188774 8 C 0.123173 9 C 0.102002 10 H 0.174032 11 H 0.174050 12 H 0.145012 13 H 0.134049 14 H 0.123609 15 H 0.113903 16 H 0.113303 17 H 0.121353 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037299 2 C 0.005274 3 C -0.006212 4 C -0.077062 5 C -0.018545 6 C -0.023911 7 C -0.067421 8 C 0.123173 9 C 0.102002 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.046666 2 C -0.054784 3 C -0.021071 4 C -0.027418 5 C -0.015638 6 C -0.063356 7 C 0.026078 8 C 0.061039 9 C -0.034041 10 H -0.000886 11 H -0.000859 12 H 0.035279 13 H 0.023912 14 H 0.014555 15 H -0.001042 16 H 0.001153 17 H 0.010413 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044921 2 C -0.019505 3 C 0.002841 4 C -0.012863 5 C -0.016680 6 C -0.062204 7 C 0.036491 8 C 0.061039 9 C -0.034041 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1049.8393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1626 Y= -0.3722 Z= 0.0002 Tot= 1.2207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1054 YY= -46.9127 ZZ= -55.6161 XY= -0.8036 XZ= 0.0018 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7727 YY= 2.9654 ZZ= -5.7380 XY= -0.8036 XZ= 0.0018 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6435 YYY= 1.6810 ZZZ= 0.0023 XYY= 1.1925 XXY= -1.2609 XXZ= 0.0011 XZZ= 2.9539 YZZ= -2.2644 YYZ= -0.0020 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.1714 YYYY= -404.4649 ZZZZ= -64.1950 XXXY= -1.3656 XXXZ= -0.0524 YYYX= 3.2047 YYYZ= 0.0239 ZZZX= -0.0845 ZZZY= 0.0311 XXYY= -215.9518 XXZZ= -181.5521 YYZZ= -87.2031 XXYZ= 0.0075 YYXZ= -0.0271 ZZXY= -4.5344 N-N= 3.940169214049D+02 E-N=-1.592981135111D+03 KE= 3.443475766641D+02 Exact polarizability: 125.531 -3.614 97.837 0.019 -0.012 35.719 Approx polarizability: 202.005 -11.406 169.671 0.034 -0.025 55.099 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004486 0.000170337 0.000023266 2 6 -0.000181994 -0.000234905 -0.000033049 3 6 -0.000016112 0.000515194 0.000033609 4 6 -0.000304123 -0.000041519 -0.000005092 5 6 0.000235416 -0.000192396 0.000002156 6 6 0.000050400 0.000137400 -0.000000796 7 6 -0.000088451 -0.000028042 0.000001441 8 6 0.000578822 0.000313366 -0.000023997 9 6 0.000099495 -0.000473213 0.000002555 10 1 0.000021619 0.000046572 -0.000051602 11 1 0.000025878 0.000056198 0.000051639 12 1 -0.000261787 -0.000086193 -0.000003445 13 1 0.000012342 -0.000205581 0.000002093 14 1 0.000144433 0.000026039 0.000000643 15 1 -0.000229780 0.000127783 0.000001188 16 1 -0.000235140 -0.000128966 0.000000154 17 1 0.000153469 -0.000002073 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578822 RMS 0.000176373 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.0169214049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 394.0169214049 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) = -347.763292347 A.U. after 10 cycles Convg = 0.5677D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 151 NOA= 31 NOB= 31 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.10705302D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 5.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 86.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19157 -10.18841 -10.18675 -10.18624 -10.18563 Alpha occ. eigenvalues -- -10.18431 -10.18342 -10.18276 -10.18152 -0.86995 Alpha occ. eigenvalues -- -0.80881 -0.74857 -0.70759 -0.68644 -0.60099 Alpha occ. eigenvalues -- -0.57134 -0.55119 -0.50321 -0.46298 -0.44746 Alpha occ. eigenvalues -- -0.43586 -0.41416 -0.41103 -0.37921 -0.35862 Alpha occ. eigenvalues -- -0.35221 -0.34213 -0.32511 -0.28929 -0.23893 Alpha occ. eigenvalues -- -0.21204 Alpha virt. eigenvalues -- -0.01785 0.00609 0.05900 0.10444 0.12437 Alpha virt. eigenvalues -- 0.13764 0.15132 0.16216 0.16427 0.18020 Alpha virt. eigenvalues -- 0.18481 0.20620 0.22372 0.23644 0.27040 Alpha virt. eigenvalues -- 0.30100 0.33538 0.34661 0.39385 0.42388 Alpha virt. eigenvalues -- 0.50661 0.51539 0.52622 0.54221 0.55917 Alpha virt. eigenvalues -- 0.56329 0.58330 0.58810 0.59667 0.60094 Alpha virt. eigenvalues -- 0.61391 0.62055 0.62137 0.62925 0.65685 Alpha virt. eigenvalues -- 0.66249 0.69354 0.70997 0.74498 0.77786 Alpha virt. eigenvalues -- 0.81056 0.81178 0.83044 0.84490 0.84828 Alpha virt. eigenvalues -- 0.85716 0.86546 0.88461 0.90493 0.92095 Alpha virt. eigenvalues -- 0.94551 0.96707 0.97508 1.03202 1.07489 Alpha virt. eigenvalues -- 1.08240 1.11741 1.16229 1.21193 1.25579 Alpha virt. eigenvalues -- 1.26141 1.32758 1.35739 1.37996 1.42654 Alpha virt. eigenvalues -- 1.44066 1.44664 1.47644 1.48754 1.50310 Alpha virt. eigenvalues -- 1.50898 1.65339 1.71839 1.79232 1.80092 Alpha virt. eigenvalues -- 1.81893 1.84983 1.90304 1.91937 1.96713 Alpha virt. eigenvalues -- 1.96725 1.97708 2.02163 2.02455 2.05256 Alpha virt. eigenvalues -- 2.08704 2.14332 2.18642 2.19999 2.21686 Alpha virt. eigenvalues -- 2.24963 2.26815 2.28301 2.29168 2.38044 Alpha virt. eigenvalues -- 2.41928 2.41999 2.50753 2.56514 2.61153 Alpha virt. eigenvalues -- 2.64800 2.67836 2.72734 2.74378 2.79262 Alpha virt. eigenvalues -- 2.81002 2.84048 2.92703 2.99438 3.17137 Alpha virt. eigenvalues -- 3.43290 4.08866 4.10440 4.12544 4.15290 Alpha virt. eigenvalues -- 4.21258 4.32731 4.43080 4.52004 4.75204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258245 0.365087 -0.084709 0.017173 -0.000344 0.006725 2 C 0.365087 4.973138 0.620352 0.006662 -0.000360 -0.000155 3 C -0.084709 0.620352 5.015053 -0.094750 0.008002 -0.000241 4 C 0.017173 0.006662 -0.094750 5.144489 0.490415 -0.023888 5 C -0.000344 -0.000360 0.008002 0.490415 4.885459 0.542260 6 C 0.006725 -0.000155 -0.000241 -0.023888 0.542260 4.888388 7 C -0.085447 0.004054 0.015638 -0.066947 -0.021466 0.499855 8 C -0.069087 -0.004239 0.377998 0.471420 -0.000129 -0.042320 9 C 0.326091 -0.076048 -0.030474 -0.053080 -0.041981 -0.010219 10 H 0.347438 -0.026085 -0.000281 -0.000181 0.000020 -0.000086 11 H 0.347440 -0.026076 -0.000287 -0.000181 0.000020 -0.000086 12 H -0.044621 0.358764 -0.033664 -0.000194 0.000003 0.000002 13 H 0.007498 -0.053727 0.356287 -0.003712 0.000017 0.000005 14 H -0.000278 0.000150 -0.007560 0.350586 -0.048968 0.004506 15 H 0.000011 0.000003 -0.000160 -0.041134 0.356045 -0.040364 16 H -0.000153 0.000003 0.000007 0.004440 -0.041067 0.357616 17 H -0.007070 0.000129 -0.000259 0.000644 0.004377 -0.044962 7 8 9 10 11 12 1 C -0.085447 -0.069087 0.326091 0.347438 0.347440 -0.044621 2 C 0.004054 -0.004239 -0.076048 -0.026085 -0.026076 0.358764 3 C 0.015638 0.377998 -0.030474 -0.000281 -0.000287 -0.033664 4 C -0.066947 0.471420 -0.053080 -0.000181 -0.000181 -0.000194 5 C -0.021466 -0.000129 -0.041981 0.000020 0.000020 0.000003 6 C 0.499855 -0.042320 -0.010219 -0.000086 -0.000086 0.000002 7 C 5.044400 -0.027386 0.504193 -0.000915 -0.000915 -0.000095 8 C -0.027386 4.684712 0.554021 0.000902 0.000903 0.003980 9 C 0.504193 0.554021 4.792383 -0.021338 -0.021328 0.004245 10 H -0.000915 0.000902 -0.021338 0.556977 -0.033996 0.000506 11 H -0.000915 0.000903 -0.021328 -0.033996 0.556945 0.000507 12 H -0.000095 0.003980 0.004245 0.000506 0.000507 0.582064 13 H -0.000223 -0.043022 0.004691 -0.000144 -0.000144 -0.003415 14 H 0.000539 -0.040309 0.005355 0.000004 0.000004 -0.000001 15 H 0.004438 0.002621 0.001085 0.000000 0.000000 0.000000 16 H -0.038561 0.001021 0.002852 0.000001 0.000001 0.000000 17 H 0.357214 0.004499 -0.041685 0.001098 0.001098 0.000000 13 14 15 16 17 1 C 0.007498 -0.000278 0.000011 -0.000153 -0.007070 2 C -0.053727 0.000150 0.000003 0.000003 0.000129 3 C 0.356287 -0.007560 -0.000160 0.000007 -0.000259 4 C -0.003712 0.350586 -0.041134 0.004440 0.000644 5 C 0.000017 -0.048968 0.356045 -0.041067 0.004377 6 C 0.000005 0.004506 -0.040364 0.357616 -0.044962 7 C -0.000223 0.000539 0.004438 -0.038561 0.357214 8 C -0.043022 -0.040309 0.002621 0.001021 0.004499 9 C 0.004691 0.005355 0.001085 0.002852 -0.041685 10 H -0.000144 0.000004 0.000000 0.000001 0.001098 11 H -0.000144 0.000004 0.000000 0.000001 0.001098 12 H -0.003415 -0.000001 0.000000 0.000000 0.000000 13 H 0.613901 0.002635 -0.000001 0.000000 0.000002 14 H 0.002635 0.625167 -0.005272 -0.000180 0.000021 15 H -0.000001 -0.005272 0.608914 -0.005346 -0.000180 16 H 0.000000 -0.000180 -0.005346 0.593950 -0.004852 17 H 0.000002 0.000021 -0.000180 -0.004852 0.596151 Mulliken atomic charges: 1 1 C -0.384000 2 C -0.141652 3 C -0.140953 4 C -0.201762 5 C -0.132305 6 C -0.137036 7 C -0.188374 8 C 0.124416 9 C 0.101236 10 H 0.176079 11 H 0.176096 12 H 0.131918 13 H 0.119352 14 H 0.113600 15 H 0.119341 16 H 0.130268 17 H 0.133775 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031824 2 C -0.009733 3 C -0.021601 4 C -0.088162 5 C -0.012964 6 C -0.006768 7 C -0.054599 8 C 0.124416 9 C 0.101236 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.044218 2 C -0.062859 3 C -0.000222 4 C -0.018865 5 C -0.020171 6 C -0.055241 7 C 0.021719 8 C 0.038261 9 C -0.031036 10 H 0.001292 11 H 0.001318 12 H 0.023784 13 H 0.011758 14 H 0.006895 15 H 0.003682 16 H 0.015304 17 H 0.020162 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.046828 2 C -0.039075 3 C 0.011536 4 C -0.011970 5 C -0.016488 6 C -0.039937 7 C 0.041881 8 C 0.038261 9 C -0.031036 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1049.7808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5773 Y= -0.8249 Z= 0.0001 Tot= 1.0069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0352 YY= -46.9140 ZZ= -55.6062 XY= -0.7297 XZ= 0.0018 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8166 YY= 2.9378 ZZ= -5.7544 XY= -0.7297 XZ= 0.0018 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3454 YYY= -1.0023 ZZZ= 0.0023 XYY= 0.0712 XXY= -2.9098 XXZ= 0.0004 XZZ= 2.6091 YZZ= -2.5397 YYZ= -0.0018 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.3353 YYYY= -404.9511 ZZZZ= -64.1609 XXXY= -0.9697 XXXZ= -0.0529 YYYX= 3.4950 YYYZ= 0.0242 ZZZX= -0.0845 ZZZY= 0.0311 XXYY= -215.4955 XXZZ= -181.4503 YYZZ= -87.1413 XXYZ= 0.0075 YYXZ= -0.0270 ZZXY= -4.5091 N-N= 3.940169214049D+02 E-N=-1.592989390241D+03 KE= 3.443474522461D+02 Exact polarizability: 125.433 -3.619 97.896 0.019 -0.012 35.700 Approx polarizability: 201.723 -11.412 169.788 0.034 -0.025 55.073 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005402 0.000119480 0.000023344 2 6 0.000049708 -0.000308054 -0.000032866 3 6 -0.000252581 -0.000112105 0.000033705 4 6 -0.000155284 -0.000334559 -0.000005105 5 6 0.000183673 0.000133376 0.000002063 6 6 0.000037879 -0.000041917 -0.000000805 7 6 -0.000176355 -0.000464084 0.000001500 8 6 0.000083681 0.000427242 -0.000024066 9 6 0.000269902 0.000149792 0.000002466 10 1 -0.000016475 -0.000008525 -0.000128901 11 1 -0.000012255 0.000001057 0.000128890 12 1 -0.000039425 -0.000138669 -0.000003521 13 1 0.000026837 0.000124174 0.000002078 14 1 0.000062527 0.000252524 0.000000578 15 1 -0.000176586 -0.000062104 0.000001262 16 1 0.000105602 0.000013601 0.000000200 17 1 0.000014554 0.000248771 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464084 RMS 0.000150834 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.0169214049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 394.0169214049 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) = -347.762764605 A.U. after 10 cycles Convg = 0.5640D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 151 NOA= 31 NOB= 31 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.10731954D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 6.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 86.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19561 -10.18717 -10.18682 -10.18594 -10.18521 Alpha occ. eigenvalues -- -10.18400 -10.18340 -10.18225 -10.18146 -0.87011 Alpha occ. eigenvalues -- -0.80889 -0.74895 -0.70746 -0.68725 -0.60091 Alpha occ. eigenvalues -- -0.57203 -0.55010 -0.50258 -0.46286 -0.44758 Alpha occ. eigenvalues -- -0.43944 -0.41443 -0.41026 -0.37952 -0.35827 Alpha occ. eigenvalues -- -0.35264 -0.34260 -0.32542 -0.28881 -0.23926 Alpha occ. eigenvalues -- -0.21151 Alpha virt. eigenvalues -- -0.01764 0.00556 0.05965 0.10404 0.12103 Alpha virt. eigenvalues -- 0.13837 0.15232 0.16143 0.16422 0.17804 Alpha virt. eigenvalues -- 0.19060 0.20207 0.22232 0.23374 0.27193 Alpha virt. eigenvalues -- 0.30178 0.33367 0.34743 0.39384 0.42433 Alpha virt. eigenvalues -- 0.50507 0.51677 0.52682 0.54178 0.56006 Alpha virt. eigenvalues -- 0.56271 0.58251 0.58845 0.59654 0.60267 Alpha virt. eigenvalues -- 0.61238 0.62107 0.62229 0.62789 0.65687 Alpha virt. eigenvalues -- 0.66254 0.69327 0.71168 0.74384 0.77752 Alpha virt. eigenvalues -- 0.80831 0.81008 0.83669 0.84236 0.84945 Alpha virt. eigenvalues -- 0.85985 0.86008 0.88519 0.90325 0.91547 Alpha virt. eigenvalues -- 0.94758 0.96624 0.97808 1.03038 1.07700 Alpha virt. eigenvalues -- 1.08194 1.11704 1.16098 1.21177 1.25670 Alpha virt. eigenvalues -- 1.26125 1.33007 1.35688 1.38056 1.42735 Alpha virt. eigenvalues -- 1.44064 1.44722 1.47679 1.48744 1.50348 Alpha virt. eigenvalues -- 1.50858 1.65262 1.71733 1.79166 1.79999 Alpha virt. eigenvalues -- 1.81952 1.84927 1.90310 1.91887 1.96596 Alpha virt. eigenvalues -- 1.96827 1.97742 2.02003 2.02485 2.05236 Alpha virt. eigenvalues -- 2.08645 2.14415 2.18488 2.20017 2.21712 Alpha virt. eigenvalues -- 2.24864 2.26735 2.28326 2.29090 2.38121 Alpha virt. eigenvalues -- 2.41811 2.42061 2.50789 2.56471 2.61121 Alpha virt. eigenvalues -- 2.64800 2.67798 2.72723 2.74363 2.79250 Alpha virt. eigenvalues -- 2.81081 2.84005 2.92677 2.99496 3.17176 Alpha virt. eigenvalues -- 3.43270 4.08967 4.10419 4.12491 4.15344 Alpha virt. eigenvalues -- 4.21190 4.32705 4.43062 4.51949 4.75183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274241 0.364401 -0.084567 0.017447 -0.000419 0.006880 2 C 0.364401 4.973837 0.620943 0.006631 -0.000385 -0.000144 3 C -0.084567 0.620943 4.998049 -0.092740 0.007905 -0.000178 4 C 0.017447 0.006631 -0.092740 5.132968 0.490248 -0.024342 5 C -0.000419 -0.000385 0.007905 0.490248 4.881264 0.542190 6 C 0.006880 -0.000144 -0.000178 -0.024342 0.542190 4.893221 7 C -0.087797 0.003966 0.015584 -0.067145 -0.020853 0.499354 8 C -0.068706 -0.003157 0.379722 0.472064 -0.000505 -0.042107 9 C 0.321727 -0.077205 -0.029688 -0.053160 -0.042084 -0.009836 10 H 0.343773 -0.025914 -0.000438 -0.000186 0.000023 -0.000091 11 H 0.343775 -0.025905 -0.000445 -0.000186 0.000023 -0.000091 12 H -0.046733 0.358555 -0.030966 -0.000200 0.000004 0.000002 13 H 0.007379 -0.051799 0.360306 -0.003495 0.000031 0.000004 14 H -0.000271 0.000167 -0.006970 0.354409 -0.045933 0.004279 15 H 0.000011 0.000003 -0.000157 -0.038073 0.357629 -0.040725 16 H -0.000156 0.000003 0.000007 0.004550 -0.040721 0.355956 17 H -0.007663 0.000141 -0.000279 0.000588 0.004601 -0.048014 7 8 9 10 11 12 1 C -0.087797 -0.068706 0.321727 0.343773 0.343775 -0.046733 2 C 0.003966 -0.003157 -0.077205 -0.025914 -0.025905 0.358555 3 C 0.015584 0.379722 -0.029688 -0.000438 -0.000445 -0.030966 4 C -0.067145 0.472064 -0.053160 -0.000186 -0.000186 -0.000200 5 C -0.020853 -0.000505 -0.042084 0.000023 0.000023 0.000004 6 C 0.499354 -0.042107 -0.009836 -0.000091 -0.000091 0.000002 7 C 5.055503 -0.027174 0.502965 -0.000719 -0.000719 -0.000090 8 C -0.027174 4.679040 0.555273 0.000733 0.000733 0.003757 9 C 0.502965 0.555273 4.796874 -0.020942 -0.020932 0.004415 10 H -0.000719 0.000733 -0.020942 0.575688 -0.037267 0.000619 11 H -0.000719 0.000733 -0.020932 -0.037267 0.575660 0.000620 12 H -0.000090 0.003757 0.004415 0.000619 0.000620 0.580243 13 H -0.000216 -0.040942 0.004415 -0.000142 -0.000142 -0.003243 14 H 0.000609 -0.038102 0.005040 0.000004 0.000004 -0.000001 15 H 0.004330 0.002449 0.001107 0.000000 0.000000 0.000000 16 H -0.041634 0.000998 0.003025 0.000001 0.000001 0.000000 17 H 0.353784 0.004776 -0.044361 0.001192 0.001192 0.000001 13 14 15 16 17 1 C 0.007379 -0.000271 0.000011 -0.000156 -0.007663 2 C -0.051799 0.000167 0.000003 0.000003 0.000141 3 C 0.360306 -0.006970 -0.000157 0.000007 -0.000279 4 C -0.003495 0.354409 -0.038073 0.004550 0.000588 5 C 0.000031 -0.045933 0.357629 -0.040721 0.004601 6 C 0.000004 0.004279 -0.040725 0.355956 -0.048014 7 C -0.000216 0.000609 0.004330 -0.041634 0.353784 8 C -0.040942 -0.038102 0.002449 0.000998 0.004776 9 C 0.004415 0.005040 0.001107 0.003025 -0.044361 10 H -0.000142 0.000004 0.000000 0.000001 0.001192 11 H -0.000142 0.000004 0.000000 0.000001 0.001192 12 H -0.003243 -0.000001 0.000000 0.000000 0.000001 13 H 0.585262 0.002381 -0.000001 0.000000 0.000002 14 H 0.002381 0.592936 -0.004889 -0.000177 0.000021 15 H -0.000001 -0.004889 0.593136 -0.005346 -0.000183 16 H 0.000000 -0.000177 -0.005346 0.610085 -0.005231 17 H 0.000002 0.000021 -0.000183 -0.005231 0.628295 Mulliken atomic charges: 1 1 C -0.383324 2 C -0.144137 3 C -0.136089 4 C -0.199379 5 C -0.133017 6 C -0.136357 7 C -0.189749 8 C 0.121147 9 C 0.103365 10 H 0.163666 11 H 0.163680 12 H 0.133018 13 H 0.140199 14 H 0.136492 15 H 0.130709 16 H 0.118639 17 H 0.111137 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055977 2 C -0.011119 3 C 0.004110 4 C -0.062888 5 C -0.002308 6 C -0.017718 7 C -0.078612 8 C 0.121147 9 C 0.103365 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.060973 2 C -0.070633 3 C 0.002258 4 C -0.021047 5 C -0.016066 6 C -0.056515 7 C 0.019767 8 C 0.046616 9 C -0.037303 10 H -0.013915 11 H -0.013892 12 H 0.024849 13 H 0.028479 14 H 0.024826 15 H 0.013118 16 H 0.005762 17 H 0.002722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.033166 2 C -0.045784 3 C 0.030737 4 C 0.003779 5 C -0.002948 6 C -0.050753 7 C 0.022489 8 C 0.046616 9 C -0.037303 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1049.8294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5426 Y= 0.1149 Z= 0.0000 Tot= 0.5546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1128 YY= -46.8486 ZZ= -55.6595 XY= -0.8174 XZ= 0.0018 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7608 YY= 3.0251 ZZ= -5.7859 XY= -0.8174 XZ= 0.0018 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6667 YYY= 4.5032 ZZZ= 0.0020 XYY= 0.1353 XXY= 0.3537 XXZ= 0.0000 XZZ= 2.4663 YZZ= -1.8806 YYZ= -0.0024 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.9195 YYYY= -404.0213 ZZZZ= -64.3465 XXXY= -1.9639 XXXZ= -0.0527 YYYX= 3.1198 YYYZ= 0.0236 ZZZX= -0.0847 ZZZY= 0.0312 XXYY= -215.2555 XXZZ= -181.7832 YYZZ= -87.3775 XXYZ= 0.0070 YYXZ= -0.0269 ZZXY= -4.3378 N-N= 3.940169214049D+02 E-N=-1.592979130880D+03 KE= 3.443483829635D+02 Exact polarizability: 125.427 -3.616 97.781 0.019 -0.012 35.807 Approx polarizability: 201.769 -11.474 169.621 0.034 -0.025 55.203 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045567 -0.000035500 0.000023283 2 6 -0.000003565 0.000184214 -0.000032917 3 6 0.000301488 0.000377240 0.000033768 4 6 -0.000083485 0.000287562 -0.000005324 5 6 -0.000068387 0.000040797 0.000002029 6 6 0.000217838 -0.000054361 -0.000000825 7 6 -0.000029379 0.000209142 0.000001324 8 6 0.000007003 -0.000259615 -0.000023922 9 6 -0.000170294 -0.000130902 0.000002346 10 1 -0.000017428 -0.000041461 0.000227496 11 1 -0.000013102 -0.000031965 -0.000227466 12 1 -0.000119748 0.000071837 -0.000003518 13 1 -0.000086710 -0.000224595 0.000002076 14 1 0.000009351 -0.000216201 0.000000769 15 1 0.000128525 -0.000005641 0.000001338 16 1 -0.000197656 0.000052122 0.000000194 17 1 0.000079982 -0.000222673 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377240 RMS 0.000134588 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.0169214049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 394.0169214049 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) = -347.762917581 A.U. after 8 cycles Convg = 0.4957D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 151 NOA= 31 NOB= 31 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.10717566D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 86.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19358 -10.18761 -10.18649 -10.18568 -10.18529 Alpha occ. eigenvalues -- -10.18435 -10.18317 -10.18270 -10.18228 -0.87001 Alpha occ. eigenvalues -- -0.80883 -0.74875 -0.70750 -0.68684 -0.60093 Alpha occ. eigenvalues -- -0.57168 -0.55063 -0.50286 -0.46289 -0.44750 Alpha occ. eigenvalues -- -0.43763 -0.41431 -0.41064 -0.37937 -0.35844 Alpha occ. eigenvalues -- -0.35241 -0.34239 -0.32530 -0.28904 -0.23909 Alpha occ. eigenvalues -- -0.21177 Alpha virt. eigenvalues -- -0.01774 0.00584 0.05933 0.10473 0.12322 Alpha virt. eigenvalues -- 0.13768 0.15161 0.16277 0.16348 0.17945 Alpha virt. eigenvalues -- 0.18694 0.20410 0.22298 0.23507 0.27123 Alpha virt. eigenvalues -- 0.30133 0.33457 0.34697 0.39385 0.42410 Alpha virt. eigenvalues -- 0.50588 0.51608 0.52657 0.54200 0.55953 Alpha virt. eigenvalues -- 0.56303 0.58297 0.58834 0.59656 0.60183 Alpha virt. eigenvalues -- 0.61315 0.62052 0.62211 0.62852 0.65686 Alpha virt. eigenvalues -- 0.66250 0.69348 0.71076 0.74442 0.77769 Alpha virt. eigenvalues -- 0.80942 0.81111 0.83364 0.84398 0.84866 Alpha virt. eigenvalues -- 0.85840 0.86260 0.88493 0.90407 0.91820 Alpha virt. eigenvalues -- 0.94648 0.96685 0.97642 1.03119 1.07600 Alpha virt. eigenvalues -- 1.08215 1.11723 1.16164 1.21184 1.25625 Alpha virt. eigenvalues -- 1.26134 1.32883 1.35716 1.38026 1.42695 Alpha virt. eigenvalues -- 1.44063 1.44696 1.47663 1.48750 1.50329 Alpha virt. eigenvalues -- 1.50877 1.65302 1.71787 1.79200 1.80047 Alpha virt. eigenvalues -- 1.81923 1.84956 1.90308 1.91914 1.96655 Alpha virt. eigenvalues -- 1.96777 1.97724 2.02084 2.02470 2.05247 Alpha virt. eigenvalues -- 2.08675 2.14374 2.18566 2.20009 2.21700 Alpha virt. eigenvalues -- 2.24914 2.26776 2.28314 2.29129 2.38083 Alpha virt. eigenvalues -- 2.41870 2.42030 2.50771 2.56493 2.61138 Alpha virt. eigenvalues -- 2.64801 2.67818 2.72730 2.74371 2.79257 Alpha virt. eigenvalues -- 2.81042 2.84027 2.92691 2.99467 3.17157 Alpha virt. eigenvalues -- 3.43281 4.08923 4.10429 4.12516 4.15318 Alpha virt. eigenvalues -- 4.21224 4.32719 4.43071 4.51977 4.75194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266031 0.364846 -0.084657 0.017310 -0.000381 0.006801 2 C 0.364846 4.973393 0.620692 0.006645 -0.000373 -0.000149 3 C -0.084657 0.620692 5.006447 -0.093750 0.007953 -0.000210 4 C 0.017310 0.006645 -0.093750 5.138639 0.490339 -0.024114 5 C -0.000381 -0.000373 0.007953 0.490339 4.883285 0.542275 6 C 0.006801 -0.000149 -0.000210 -0.024114 0.542275 4.890727 7 C -0.086608 0.004007 0.015612 -0.067043 -0.021161 0.499614 8 C -0.068909 -0.003699 0.378870 0.471751 -0.000322 -0.042212 9 C 0.323975 -0.076640 -0.030083 -0.053123 -0.042029 -0.010035 10 H 0.344342 -0.026731 -0.000364 -0.000183 0.000022 -0.000088 11 H 0.346882 -0.025281 -0.000357 -0.000184 0.000021 -0.000089 12 H -0.045671 0.358654 -0.032312 -0.000197 0.000003 0.000002 13 H 0.007438 -0.052748 0.358413 -0.003600 0.000024 0.000004 14 H -0.000274 0.000159 -0.007257 0.352628 -0.047425 0.004391 15 H 0.000011 0.000003 -0.000159 -0.039588 0.356869 -0.040553 16 H -0.000154 0.000003 0.000007 0.004495 -0.040904 0.356820 17 H -0.007359 0.000135 -0.000269 0.000617 0.004487 -0.046465 7 8 9 10 11 12 1 C -0.086608 -0.068909 0.323975 0.344342 0.346882 -0.045671 2 C 0.004007 -0.003699 -0.076640 -0.026731 -0.025281 0.358654 3 C 0.015612 0.378870 -0.030083 -0.000364 -0.000357 -0.032312 4 C -0.067043 0.471751 -0.053123 -0.000183 -0.000184 -0.000197 5 C -0.021161 -0.000322 -0.042029 0.000022 0.000021 0.000003 6 C 0.499614 -0.042212 -0.010035 -0.000088 -0.000089 0.000002 7 C 5.049840 -0.027283 0.503609 -0.000911 -0.000730 -0.000092 8 C -0.027283 4.681808 0.554700 0.000936 0.000704 0.003868 9 C 0.503609 0.554700 4.794523 -0.021936 -0.020358 0.004330 10 H -0.000911 0.000936 -0.021936 0.576502 -0.035606 0.000589 11 H -0.000730 0.000704 -0.020358 -0.035606 0.556141 0.000535 12 H -0.000092 0.003868 0.004330 0.000589 0.000535 0.581157 13 H -0.000219 -0.041967 0.004551 -0.000145 -0.000141 -0.003327 14 H 0.000575 -0.039190 0.005195 0.000004 0.000004 -0.000001 15 H 0.004384 0.002534 0.001096 0.000000 0.000000 0.000000 16 H -0.040082 0.001010 0.002937 0.000001 0.000001 0.000000 17 H 0.355621 0.004636 -0.043002 0.001155 0.001133 0.000001 13 14 15 16 17 1 C 0.007438 -0.000274 0.000011 -0.000154 -0.007359 2 C -0.052748 0.000159 0.000003 0.000003 0.000135 3 C 0.358413 -0.007257 -0.000159 0.000007 -0.000269 4 C -0.003600 0.352628 -0.039588 0.004495 0.000617 5 C 0.000024 -0.047425 0.356869 -0.040904 0.004487 6 C 0.000004 0.004391 -0.040553 0.356820 -0.046465 7 C -0.000219 0.000575 0.004384 -0.040082 0.355621 8 C -0.041967 -0.039190 0.002534 0.001010 0.004636 9 C 0.004551 0.005195 0.001096 0.002937 -0.043002 10 H -0.000145 0.000004 0.000000 0.000001 0.001155 11 H -0.000141 0.000004 0.000000 0.000001 0.001133 12 H -0.003327 -0.000001 0.000000 0.000000 0.000001 13 H 0.599361 0.002505 -0.000001 0.000000 0.000002 14 H 0.002505 0.608789 -0.005077 -0.000178 0.000021 15 H -0.000001 -0.005077 0.600965 -0.005345 -0.000182 16 H 0.000000 -0.000178 -0.005345 0.601957 -0.005038 17 H 0.000002 0.000021 -0.000182 -0.005038 0.611970 Mulliken atomic charges: 1 1 C -0.383624 2 C -0.142917 3 C -0.138577 4 C -0.200642 5 C -0.132684 6 C -0.136718 7 C -0.189132 8 C 0.122769 9 C 0.102291 10 H 0.162412 11 H 0.177326 12 H 0.132462 13 H 0.129850 14 H 0.125133 15 H 0.125042 16 H 0.124471 17 H 0.122537 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043886 2 C -0.010455 3 C -0.008727 4 C -0.075510 5 C -0.007642 6 C -0.012247 7 C -0.066595 8 C 0.122769 9 C 0.102291 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.052598 2 C -0.066752 3 C 0.000989 4 C -0.019985 5 C -0.018147 6 C -0.055877 7 C 0.020687 8 C 0.042422 9 C -0.034156 10 H -0.012212 11 H -0.000409 12 H 0.024308 13 H 0.020168 14 H 0.015917 15 H 0.008410 16 H 0.010543 17 H 0.011495 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039977 2 C -0.042444 3 C 0.021157 4 C -0.004068 5 C -0.009737 6 C -0.045334 7 C 0.032182 8 C 0.042422 9 C -0.034156 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1049.8022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5598 Y= -0.3547 Z= -0.1717 Tot= 0.6846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0737 YY= -46.8776 ZZ= -55.6330 XY= -0.7730 XZ= -0.0562 YZ= 0.0540 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7878 YY= 2.9838 ZZ= -5.7716 XY= -0.7730 XZ= -0.0562 YZ= 0.0540 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5091 YYY= 1.7539 ZZZ= -0.2539 XYY= 0.1021 XXY= -1.2767 XXZ= -0.6091 XZZ= 2.5372 YZZ= -2.2097 YYZ= -0.3599 XYZ= 0.1136 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.6201 YYYY= -404.4376 ZZZZ= -64.2544 XXXY= -1.4636 XXXZ= -0.3664 YYYX= 3.3134 YYYZ= 0.3075 ZZZX= -0.2457 ZZZY= 0.1838 XXYY= -215.3643 XXZZ= -181.6173 YYZZ= -87.2578 XXYZ= 0.2472 YYXZ= -0.2554 ZZXY= -4.4227 N-N= 3.940169214049D+02 E-N=-1.592984556058D+03 KE= 3.443478988209D+02 Exact polarizability: 125.428 -3.618 97.833 0.053 -0.066 35.753 Approx polarizability: 201.741 -11.443 169.692 0.051 -0.078 55.138 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021270 0.000037403 -0.000378450 2 6 0.000020516 -0.000055672 0.000373674 3 6 0.000027420 0.000135081 0.000281703 4 6 -0.000122070 -0.000023058 0.000253958 5 6 0.000060897 0.000089165 0.000228732 6 6 0.000130554 -0.000048948 0.000239688 7 6 -0.000104057 -0.000128616 0.000219487 8 6 0.000045083 0.000080178 -0.000121798 9 6 0.000044354 0.000011077 0.000112506 10 1 0.000039391 -0.000162271 0.000108043 11 1 -0.000070876 0.000135208 0.000002865 12 1 -0.000079515 -0.000033032 -0.000242252 13 1 -0.000032879 -0.000066234 -0.000243409 14 1 0.000036549 -0.000000600 -0.000214910 15 1 -0.000021164 -0.000038233 -0.000209497 16 1 -0.000043168 0.000037371 -0.000215271 17 1 0.000047694 0.000031181 -0.000195069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378450 RMS 0.000146787 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. 151 basis functions, 284 primitive gaussians, 151 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 394.0169214049 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 151 RedAO= T NBF= 151 NBsUse= 151 1.00D-06 NBFU= 151 The nuclear repulsion energy is now 394.0169214049 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) = -347.762917680 A.U. after 8 cycles Convg = 0.8315D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 151 NBasis= 151 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 151 NOA= 31 NOB= 31 NVA= 120 NVB= 120 **** Warning!!: The largest alpha MO coefficient is 0.10718730D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.89D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 86.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19358 -10.18761 -10.18649 -10.18568 -10.18529 Alpha occ. eigenvalues -- -10.18435 -10.18317 -10.18270 -10.18228 -0.87001 Alpha occ. eigenvalues -- -0.80883 -0.74875 -0.70750 -0.68684 -0.60093 Alpha occ. eigenvalues -- -0.57168 -0.55063 -0.50286 -0.46289 -0.44750 Alpha occ. eigenvalues -- -0.43763 -0.41431 -0.41064 -0.37937 -0.35844 Alpha occ. eigenvalues -- -0.35241 -0.34239 -0.32530 -0.28904 -0.23909 Alpha occ. eigenvalues -- -0.21177 Alpha virt. eigenvalues -- -0.01774 0.00584 0.05933 0.10473 0.12322 Alpha virt. eigenvalues -- 0.13768 0.15161 0.16277 0.16348 0.17945 Alpha virt. eigenvalues -- 0.18694 0.20410 0.22298 0.23507 0.27123 Alpha virt. eigenvalues -- 0.30133 0.33457 0.34697 0.39385 0.42410 Alpha virt. eigenvalues -- 0.50588 0.51608 0.52657 0.54200 0.55952 Alpha virt. eigenvalues -- 0.56304 0.58297 0.58834 0.59656 0.60183 Alpha virt. eigenvalues -- 0.61315 0.62052 0.62211 0.62852 0.65686 Alpha virt. eigenvalues -- 0.66250 0.69348 0.71076 0.74442 0.77769 Alpha virt. eigenvalues -- 0.80942 0.81111 0.83364 0.84398 0.84866 Alpha virt. eigenvalues -- 0.85840 0.86260 0.88493 0.90407 0.91820 Alpha virt. eigenvalues -- 0.94648 0.96685 0.97642 1.03119 1.07600 Alpha virt. eigenvalues -- 1.08215 1.11723 1.16164 1.21184 1.25625 Alpha virt. eigenvalues -- 1.26134 1.32883 1.35716 1.38026 1.42694 Alpha virt. eigenvalues -- 1.44063 1.44696 1.47663 1.48750 1.50329 Alpha virt. eigenvalues -- 1.50877 1.65302 1.71787 1.79200 1.80047 Alpha virt. eigenvalues -- 1.81923 1.84956 1.90308 1.91913 1.96655 Alpha virt. eigenvalues -- 1.96778 1.97724 2.02084 2.02470 2.05247 Alpha virt. eigenvalues -- 2.08675 2.14374 2.18566 2.20009 2.21700 Alpha virt. eigenvalues -- 2.24914 2.26776 2.28314 2.29129 2.38083 Alpha virt. eigenvalues -- 2.41870 2.42030 2.50771 2.56493 2.61138 Alpha virt. eigenvalues -- 2.64801 2.67818 2.72730 2.74371 2.79257 Alpha virt. eigenvalues -- 2.81042 2.84027 2.92691 2.99468 3.17157 Alpha virt. eigenvalues -- 3.43280 4.08923 4.10429 4.12516 4.15318 Alpha virt. eigenvalues -- 4.21224 4.32719 4.43071 4.51977 4.75194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266030 0.364847 -0.084657 0.017310 -0.000381 0.006801 2 C 0.364847 4.973380 0.620692 0.006645 -0.000373 -0.000149 3 C -0.084657 0.620692 5.006462 -0.093751 0.007953 -0.000210 4 C 0.017310 0.006645 -0.093751 5.138640 0.490338 -0.024114 5 C -0.000381 -0.000373 0.007953 0.490338 4.883289 0.542275 6 C 0.006801 -0.000149 -0.000210 -0.024114 0.542275 4.890728 7 C -0.086607 0.004007 0.015612 -0.067044 -0.021160 0.499615 8 C -0.068909 -0.003701 0.378871 0.471751 -0.000322 -0.042212 9 C 0.323976 -0.076639 -0.030084 -0.053122 -0.042030 -0.010036 10 H 0.346881 -0.025290 -0.000350 -0.000184 0.000021 -0.000089 11 H 0.344346 -0.026721 -0.000371 -0.000183 0.000022 -0.000088 12 H -0.045670 0.358657 -0.032313 -0.000197 0.000003 0.000002 13 H 0.007438 -0.052746 0.358410 -0.003600 0.000024 0.000004 14 H -0.000274 0.000159 -0.007257 0.352627 -0.047426 0.004391 15 H 0.000011 0.000003 -0.000159 -0.039588 0.356868 -0.040554 16 H -0.000154 0.000003 0.000007 0.004495 -0.040904 0.356819 17 H -0.007359 0.000135 -0.000269 0.000617 0.004487 -0.046464 7 8 9 10 11 12 1 C -0.086607 -0.068909 0.323976 0.346881 0.344346 -0.045670 2 C 0.004007 -0.003701 -0.076639 -0.025290 -0.026721 0.358657 3 C 0.015612 0.378871 -0.030084 -0.000350 -0.000371 -0.032313 4 C -0.067044 0.471751 -0.053122 -0.000184 -0.000183 -0.000197 5 C -0.021160 -0.000322 -0.042030 0.000021 0.000022 0.000003 6 C 0.499615 -0.042212 -0.010036 -0.000089 -0.000088 0.000002 7 C 5.049840 -0.027283 0.503608 -0.000730 -0.000911 -0.000092 8 C -0.027283 4.681801 0.554699 0.000703 0.000937 0.003868 9 C 0.503608 0.554699 4.794525 -0.020368 -0.021927 0.004329 10 H -0.000730 0.000703 -0.020368 0.556166 -0.035605 0.000534 11 H -0.000911 0.000937 -0.021927 -0.035605 0.576467 0.000589 12 H -0.000092 0.003868 0.004329 0.000534 0.000589 0.581149 13 H -0.000219 -0.041967 0.004551 -0.000141 -0.000145 -0.003327 14 H 0.000575 -0.039190 0.005195 0.000004 0.000004 -0.000001 15 H 0.004384 0.002534 0.001096 0.000000 0.000000 0.000000 16 H -0.040082 0.001010 0.002937 0.000001 0.000001 0.000000 17 H 0.355621 0.004636 -0.043001 0.001133 0.001155 0.000001 13 14 15 16 17 1 C 0.007438 -0.000274 0.000011 -0.000154 -0.007359 2 C -0.052746 0.000159 0.000003 0.000003 0.000135 3 C 0.358410 -0.007257 -0.000159 0.000007 -0.000269 4 C -0.003600 0.352627 -0.039588 0.004495 0.000617 5 C 0.000024 -0.047426 0.356868 -0.040904 0.004487 6 C 0.000004 0.004391 -0.040554 0.356819 -0.046464 7 C -0.000219 0.000575 0.004384 -0.040082 0.355621 8 C -0.041967 -0.039190 0.002534 0.001010 0.004636 9 C 0.004551 0.005195 0.001096 0.002937 -0.043001 10 H -0.000141 0.000004 0.000000 0.000001 0.001133 11 H -0.000145 0.000004 0.000000 0.000001 0.001155 12 H -0.003327 -0.000001 0.000000 0.000000 0.000001 13 H 0.599364 0.002505 -0.000001 0.000000 0.000002 14 H 0.002505 0.608796 -0.005077 -0.000178 0.000021 15 H -0.000001 -0.005077 0.600974 -0.005345 -0.000182 16 H 0.000000 -0.000178 -0.005345 0.601960 -0.005038 17 H 0.000002 0.000021 -0.000182 -0.005038 0.611965 Mulliken atomic charges: 1 1 C -0.383628 2 C -0.142908 3 C -0.138588 4 C -0.200642 5 C -0.132684 6 C -0.136718 7 C -0.189132 8 C 0.122775 9 C 0.102289 10 H 0.177314 11 H 0.162431 12 H 0.132468 13 H 0.129848 14 H 0.125128 15 H 0.125036 16 H 0.124469 17 H 0.122541 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043883 2 C -0.010440 3 C -0.008740 4 C -0.075514 5 C -0.007648 6 C -0.012249 7 C -0.066591 8 C 0.122775 9 C 0.102289 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.052593 2 C -0.066740 3 C 0.000973 4 C -0.019987 5 C -0.018146 6 C -0.055880 7 C 0.020689 8 C 0.042431 9 C -0.034156 10 H -0.000429 11 H -0.012184 12 H 0.024314 13 H 0.020166 14 H 0.015914 15 H 0.008405 16 H 0.010541 17 H 0.011497 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039980 2 C -0.042426 3 C 0.021139 4 C -0.004074 5 C -0.009741 6 C -0.045339 7 C 0.032187 8 C 0.042431 9 C -0.034156 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1049.8022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5600 Y= -0.3548 Z= 0.1718 Tot= 0.6848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0736 YY= -46.8777 ZZ= -55.6329 XY= -0.7730 XZ= 0.0597 YZ= -0.0574 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7878 YY= 2.9837 ZZ= -5.7715 XY= -0.7730 XZ= 0.0597 YZ= -0.0574 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5070 YYY= 1.7532 ZZZ= 0.2581 XYY= 0.1022 XXY= -1.2769 XXZ= 0.6095 XZZ= 2.5378 YZZ= -2.2101 YYZ= 0.3557 XYZ= -0.1127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -871.6186 YYYY= -404.4384 ZZZZ= -64.2539 XXXY= -1.4632 XXXZ= 0.2607 YYYX= 3.3134 YYYZ= -0.2597 ZZZX= 0.0765 ZZZY= -0.1215 XXYY= -215.3651 XXZZ= -181.6168 YYZZ= -87.2575 XXYZ= -0.2328 YYXZ= 0.2016 ZZXY= -4.4231 N-N= 3.940169214049D+02 E-N=-1.592984558313D+03 KE= 3.443478988378D+02 Exact polarizability: 125.428 -3.618 97.833 -0.015 0.041 35.753 Approx polarizability: 201.741 -11.443 169.692 0.018 0.029 55.138 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021017 0.000037525 0.000425058 2 6 0.000020842 -0.000055869 -0.000439434 3 6 0.000027381 0.000134857 -0.000214253 4 6 -0.000121974 -0.000023286 -0.000264398 5 6 0.000061113 0.000089052 -0.000224647 6 6 0.000130522 -0.000048962 -0.000241321 7 6 -0.000103952 -0.000128783 -0.000216658 8 6 0.000045142 0.000080437 0.000073814 9 6 0.000044436 0.000010989 -0.000107693 10 1 -0.000075081 0.000125712 -0.000003041 11 1 0.000043728 -0.000152676 -0.000107828 12 1 -0.000079790 -0.000033017 0.000235213 13 1 -0.000032909 -0.000066043 0.000247567 14 1 0.000036522 -0.000000468 0.000216260 15 1 -0.000021369 -0.000038125 0.000212096 16 1 -0.000043277 0.000037368 0.000215666 17 1 0.000047648 0.000031288 0.000193597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439434 RMS 0.000149801 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.0881823027D-03 Isotropic polarizability= 86.34 Bohr**3. 1 2 3 1 0.125440D+03 2 -0.361656D+01 0.978338D+02 3 0.187514D-01 -0.121479D-01 0.357527D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.2283635057D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 4.8540582736D-03 Max difference in off-diagonal hyperpolarizabilities= 9.3412243679D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.340338D+02 K= 2 block: 1 2 1 0.175749D+01 2 -0.992697D+00 0.304651D+02 K= 3 block: 1 2 3 1 -0.915318D-03 2 0.673582D-02 -0.179761D-01 3 0.179801D+02 -0.283399D+02 0.213342D-01 Full mass-weighted force constant matrix: Low frequencies --- -12.6978 -0.0009 -0.0006 -0.0006 8.7661 8.8059 Low frequencies --- 198.8471 214.1180 386.6776 Diagonal vibrational polarizability: 0.9472664 0.7293146 7.1135853 Diagonal vibrational hyperpolarizability: 10.9901549 -6.0988542 -0.0136857 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 -- 198.8463 214.1159 386.6776 Red. masses -- 3.2073 2.8109 3.5817 Frc consts -- 0.0747 0.0759 0.3155 IR Inten -- 0.2936 2.7108 1.1725 Raman Activ -- 0.7977 0.3650 0.8056 Depolar (P) -- 0.7500 0.7500 0.5946 Depolar (U) -- 0.8571 0.8571 0.7458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 0.18 0.18 0.01 0.00 2 6 0.00 0.00 0.22 0.00 0.00 0.08 0.00 0.16 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.14 -0.17 0.01 0.00 4 6 0.00 0.00 -0.17 0.00 0.00 0.05 0.10 -0.05 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.19 0.02 0.13 0.00 6 6 0.00 0.00 0.19 0.00 0.00 -0.01 -0.04 0.13 0.00 7 6 0.00 0.00 0.02 0.00 0.00 -0.17 -0.10 -0.05 0.00 8 6 0.00 0.00 -0.17 0.00 0.00 -0.14 -0.03 -0.21 0.00 9 6 0.00 0.00 -0.17 0.00 0.00 -0.13 0.03 -0.21 0.00 10 1 -0.09 -0.24 -0.27 -0.20 0.23 0.40 0.30 0.06 0.00 11 1 0.09 0.24 -0.27 0.20 -0.23 0.40 0.30 0.06 0.00 12 1 0.00 0.00 0.45 0.00 0.00 0.19 -0.01 0.32 0.00 13 1 0.00 0.00 0.25 0.00 0.00 -0.24 -0.40 0.07 0.00 14 1 0.00 0.00 -0.21 0.00 0.00 0.15 0.32 -0.04 0.00 15 1 0.00 0.00 0.14 0.00 0.00 0.40 0.07 0.21 0.00 16 1 0.00 0.00 0.43 0.00 0.00 0.02 -0.08 0.21 0.00 17 1 0.00 0.00 0.11 0.00 0.00 -0.24 -0.33 -0.05 0.00 4 5 6 A A A Frequencies -- 398.3443 430.9811 543.1605 Red. masses -- 2.2071 2.6256 6.1616 Frc consts -- 0.2063 0.2873 1.0710 IR Inten -- 3.8666 5.6923 0.1351 Raman Activ -- 1.6993 0.0635 8.0098 Depolar (P) -- 0.7500 0.7500 0.3836 Depolar (U) -- 0.8571 0.8571 0.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.21 0.00 0.00 2 6 0.00 0.00 0.17 0.00 0.00 -0.02 0.26 0.01 0.00 3 6 0.00 0.00 -0.19 0.00 0.00 0.04 0.23 0.00 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.18 -0.13 -0.21 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.12 -0.29 -0.02 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.04 -0.30 0.00 0.00 7 6 0.00 0.00 0.08 0.00 0.00 0.19 -0.14 0.20 0.00 8 6 0.00 0.00 -0.06 0.00 0.00 -0.11 0.09 0.00 0.00 9 6 0.00 0.00 0.08 0.00 0.00 -0.21 0.07 0.02 0.00 10 1 0.06 -0.39 -0.33 -0.18 0.22 0.19 0.23 0.01 0.00 11 1 -0.06 0.39 -0.33 0.18 -0.22 0.19 0.23 0.01 0.00 12 1 0.00 0.00 0.24 0.00 0.00 0.03 0.26 0.00 0.00 13 1 0.00 0.00 -0.42 0.00 0.00 0.18 0.28 -0.01 0.00 14 1 0.00 0.00 0.20 0.00 0.00 0.52 -0.19 -0.20 0.00 15 1 0.00 0.00 0.03 0.00 0.00 -0.20 -0.20 0.15 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.03 -0.21 -0.17 0.00 17 1 0.00 0.00 0.14 0.00 0.00 0.53 -0.17 0.20 0.00 7 8 9 A A A Frequencies -- 563.7697 603.5465 710.4015 Red. masses -- 3.1509 6.4142 1.4682 Frc consts -- 0.5900 1.3766 0.4366 IR Inten -- 3.5854 1.4900 13.2343 Raman Activ -- 1.5342 6.4122 7.7953 Depolar (P) -- 0.7500 0.6564 0.7500 Depolar (U) -- 0.8571 0.7925 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.18 0.19 0.00 0.00 0.00 0.03 2 6 0.00 0.00 -0.09 0.03 0.12 0.00 0.00 0.00 0.05 3 6 0.00 0.00 0.12 0.14 0.19 0.00 0.00 0.00 0.08 4 6 0.00 0.00 -0.12 0.23 -0.12 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 0.21 0.24 -0.13 0.00 0.00 0.00 0.06 6 6 0.00 0.00 -0.22 -0.22 -0.14 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 0.13 -0.23 -0.14 0.00 0.00 0.00 0.05 8 6 0.00 0.00 -0.20 0.19 0.00 0.00 0.00 0.00 0.07 9 6 0.00 0.00 0.11 -0.19 0.00 0.00 0.00 0.00 -0.11 10 1 0.16 0.09 0.01 -0.13 0.19 -0.01 -0.14 -0.15 -0.03 11 1 -0.16 -0.09 0.01 -0.13 0.19 0.01 0.14 0.15 -0.03 12 1 0.00 0.00 0.11 0.04 -0.12 0.00 0.00 0.00 -0.76 13 1 0.00 0.00 0.51 0.05 0.21 0.00 0.00 0.00 -0.48 14 1 0.00 0.00 -0.03 0.11 -0.12 0.00 0.00 0.00 -0.04 15 1 0.00 0.00 0.50 0.37 0.10 0.00 0.00 0.00 0.17 16 1 0.00 0.00 -0.39 -0.36 0.10 0.00 0.00 0.00 -0.03 17 1 0.00 0.00 0.26 -0.10 -0.14 0.00 0.00 0.00 0.17 10 11 12 A A A Frequencies -- 739.6828 744.5413 789.8408 Red. masses -- 1.5050 5.6137 1.8136 Frc consts -- 0.4852 1.8335 0.6666 IR Inten -- 14.9849 2.3521 42.3362 Raman Activ -- 3.9950 10.3913 0.4348 Depolar (P) -- 0.7500 0.0904 0.7500 Depolar (U) -- 0.8571 0.1658 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.12 0.13 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.03 0.27 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.05 0.10 -0.14 0.00 0.00 0.00 0.09 4 6 0.00 0.00 -0.01 -0.13 0.32 0.00 0.00 0.00 0.07 5 6 0.00 0.00 0.11 0.01 0.04 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.02 -0.04 0.00 0.00 0.00 0.12 7 6 0.00 0.00 0.10 -0.12 -0.32 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 0.10 -0.13 0.07 0.00 0.00 0.00 -0.20 9 6 0.00 0.00 -0.09 -0.14 -0.05 0.00 0.00 0.00 0.05 10 1 -0.16 0.15 0.09 0.11 0.10 -0.01 0.06 -0.13 -0.06 11 1 0.16 -0.15 0.09 0.11 0.10 0.01 -0.06 0.13 -0.06 12 1 0.00 0.00 0.23 0.27 0.03 0.00 0.00 0.00 -0.46 13 1 0.00 0.00 0.06 0.11 -0.14 0.00 0.00 0.00 -0.07 14 1 0.00 0.00 -0.53 -0.24 0.33 0.00 0.00 0.00 -0.01 15 1 0.00 0.00 -0.41 -0.13 -0.21 0.00 0.00 0.00 -0.47 16 1 0.00 0.00 -0.55 -0.13 0.19 0.00 0.00 0.00 -0.52 17 1 0.00 0.00 -0.22 -0.20 -0.32 0.00 0.00 0.00 -0.41 13 14 15 A A A Frequencies -- 843.8555 872.4550 876.5176 Red. masses -- 4.3072 4.3643 1.3153 Frc consts -- 1.8071 1.9573 0.5954 IR Inten -- 1.4333 2.4781 0.4603 Raman Activ -- 9.0980 4.0912 3.6065 Depolar (P) -- 0.1133 0.4830 0.7500 Depolar (U) -- 0.2035 0.6514 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.29 0.00 -0.05 -0.07 0.00 0.00 0.00 0.06 2 6 0.18 0.01 0.00 -0.14 0.01 0.00 0.00 0.00 -0.02 3 6 0.02 -0.12 0.00 0.21 0.29 0.00 0.00 0.00 0.01 4 6 -0.01 -0.18 0.00 -0.07 -0.04 0.00 0.00 0.00 0.10 5 6 -0.13 0.09 0.00 -0.18 0.10 0.00 0.00 0.00 0.06 6 6 0.17 0.09 0.00 0.14 0.10 0.00 0.00 0.00 -0.05 7 6 0.07 -0.02 0.00 0.00 -0.21 0.00 0.00 0.00 -0.08 8 6 -0.02 -0.17 0.00 0.05 0.01 0.00 0.00 0.00 -0.03 9 6 -0.02 0.01 0.00 0.02 -0.16 0.00 0.00 0.00 -0.01 10 1 -0.38 0.20 -0.02 0.12 -0.01 0.00 0.10 -0.12 -0.06 11 1 -0.38 0.20 0.02 0.12 -0.01 0.00 -0.10 0.12 -0.06 12 1 0.18 -0.23 0.00 -0.11 -0.38 0.00 0.00 0.00 -0.05 13 1 -0.25 -0.05 0.00 0.49 0.22 0.00 0.00 0.00 0.09 14 1 0.24 -0.18 0.00 0.03 -0.04 0.00 0.00 0.00 -0.59 15 1 -0.14 0.07 0.00 -0.26 -0.03 0.00 0.00 0.00 -0.40 16 1 0.25 -0.05 0.00 0.14 0.08 0.00 0.00 0.00 0.31 17 1 -0.03 -0.01 0.00 -0.28 -0.21 0.00 0.00 0.00 0.55 16 17 18 A A A Frequencies -- 931.7540 959.5290 962.2820 Red. masses -- 1.4213 1.3001 2.1829 Frc consts -- 0.7270 0.7052 1.1909 IR Inten -- 2.9611 2.4017 8.1812 Raman Activ -- 0.9130 1.1930 5.9225 Depolar (P) -- 0.7500 0.7500 0.3016 Depolar (U) -- 0.8571 0.8571 0.4634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.00 -0.02 0.08 0.21 0.00 2 6 0.00 0.00 0.06 0.00 0.00 -0.08 -0.17 -0.14 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.13 0.00 -0.07 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.01 0.01 -0.01 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 0.02 0.01 -0.01 0.00 6 6 0.00 0.00 -0.07 0.00 0.00 -0.03 -0.03 0.00 0.00 7 6 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.02 0.00 8 6 0.00 0.00 -0.06 0.00 0.00 -0.03 -0.01 0.00 0.00 9 6 0.00 0.00 0.04 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 -0.09 0.12 0.06 0.04 0.05 0.01 0.40 0.32 -0.01 11 1 0.09 -0.12 0.06 -0.04 -0.05 0.01 0.40 0.32 0.01 12 1 0.00 0.00 -0.24 0.00 0.00 0.51 -0.17 -0.47 0.00 13 1 0.00 0.00 0.05 0.00 0.00 -0.80 0.28 -0.16 0.00 14 1 0.00 0.00 -0.54 0.00 0.00 -0.03 0.01 -0.01 0.00 15 1 0.00 0.00 0.34 0.00 0.00 -0.12 0.04 0.04 0.00 16 1 0.00 0.00 0.44 0.00 0.00 0.17 -0.02 -0.01 0.00 17 1 0.00 0.00 -0.50 0.00 0.00 -0.15 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 964.8336 980.4046 1051.0844 Red. masses -- 1.9524 1.2726 2.2279 Frc consts -- 1.0708 0.7207 1.4502 IR Inten -- 0.5110 0.2831 2.7303 Raman Activ -- 2.0506 0.5644 19.7229 Depolar (P) -- 0.7500 0.7500 0.1051 Depolar (U) -- 0.8571 0.8571 0.1901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 0.04 0.01 0.00 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 4 6 0.00 0.00 0.03 0.00 0.00 -0.05 -0.09 -0.09 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 0.09 0.14 -0.13 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.14 0.13 0.00 7 6 0.00 0.00 0.08 0.00 0.00 0.06 -0.10 0.09 0.00 8 6 0.00 0.00 0.04 0.00 0.00 0.01 -0.02 0.02 0.00 9 6 0.00 0.00 -0.15 0.00 0.00 -0.02 -0.03 -0.02 0.00 10 1 0.14 -0.44 -0.17 0.02 -0.09 -0.03 0.04 0.01 0.00 11 1 -0.14 0.43 -0.17 -0.02 0.09 -0.03 0.04 0.01 0.00 12 1 0.00 0.00 0.27 0.00 0.00 -0.07 0.01 0.02 0.00 13 1 0.00 0.00 0.20 0.00 0.00 0.21 0.06 -0.02 0.00 14 1 0.00 0.00 -0.23 0.00 0.00 0.37 -0.57 -0.11 0.00 15 1 0.00 0.00 0.37 0.00 0.00 -0.56 0.05 -0.31 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 0.53 0.06 0.30 0.00 17 1 0.00 0.00 -0.34 0.00 0.00 -0.42 -0.58 0.10 0.00 22 23 24 A A A Frequencies -- 1095.0956 1143.2515 1155.5738 Red. masses -- 1.6308 1.2977 1.1311 Frc consts -- 1.1523 0.9993 0.8899 IR Inten -- 0.8587 0.3486 1.4888 Raman Activ -- 6.0029 21.7679 8.5875 Depolar (P) -- 0.4005 0.4784 0.7500 Depolar (U) -- 0.5720 0.6472 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 0.00 -0.03 0.03 0.00 0.00 0.00 0.07 3 6 -0.02 -0.07 0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 4 6 0.00 -0.13 0.00 0.04 0.07 0.00 0.00 0.00 0.00 5 6 -0.01 0.04 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 6 6 0.01 0.05 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 7 6 0.02 -0.11 0.00 -0.04 0.07 0.00 0.00 0.00 0.02 8 6 0.01 0.07 0.00 -0.01 -0.04 0.00 0.00 0.00 0.02 9 6 -0.05 0.08 0.00 0.01 -0.05 0.00 0.00 0.00 -0.07 10 1 -0.07 -0.02 0.01 -0.08 0.01 0.00 0.65 0.25 0.00 11 1 -0.07 -0.02 -0.01 -0.08 0.01 0.00 -0.65 -0.25 0.00 12 1 -0.08 0.66 0.00 -0.05 0.43 0.00 0.00 0.00 -0.10 13 1 0.49 -0.22 0.00 0.51 -0.15 0.00 0.00 0.00 -0.07 14 1 -0.05 -0.14 0.00 0.36 0.08 0.00 0.00 0.00 -0.01 15 1 0.11 0.26 0.00 -0.16 -0.29 0.00 0.00 0.00 0.01 16 1 -0.10 0.24 0.00 0.19 -0.32 0.00 0.00 0.00 -0.02 17 1 0.14 -0.11 0.00 -0.31 0.08 0.00 0.00 0.00 -0.05 25 26 27 A A A Frequencies -- 1186.9804 1193.2610 1240.6304 Red. masses -- 1.3581 1.5944 2.2493 Frc consts -- 1.1273 1.3376 2.0398 IR Inten -- 0.2460 1.2662 1.5461 Raman Activ -- 4.2848 1.5850 34.4866 Depolar (P) -- 0.4311 0.1191 0.2388 Depolar (U) -- 0.6024 0.2128 0.3855 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.02 -0.04 0.00 0.03 0.08 0.00 2 6 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.05 -0.06 0.00 3 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.06 -0.05 0.00 4 6 0.05 -0.03 0.00 0.04 -0.02 0.00 0.07 0.03 0.00 5 6 -0.05 -0.05 0.00 -0.04 0.04 0.00 -0.09 -0.04 0.00 6 6 0.04 0.05 0.00 0.08 -0.04 0.00 -0.06 0.03 0.00 7 6 -0.02 0.00 0.00 -0.06 -0.02 0.00 0.03 -0.07 0.00 8 6 0.02 0.02 0.00 0.09 0.08 0.00 0.17 0.13 0.00 9 6 -0.11 0.08 0.00 -0.11 0.07 0.00 0.14 -0.04 0.00 10 1 0.21 0.04 0.00 0.23 0.04 0.00 -0.33 -0.05 0.00 11 1 0.21 0.04 0.00 0.23 0.04 0.00 -0.33 -0.05 0.00 12 1 0.01 0.00 0.00 -0.01 0.09 0.00 -0.07 0.11 0.00 13 1 -0.18 0.04 0.00 -0.36 0.06 0.00 -0.38 0.03 0.00 14 1 0.47 -0.02 0.00 -0.06 -0.02 0.00 -0.12 0.04 0.00 15 1 -0.34 -0.58 0.00 0.05 0.23 0.00 -0.24 -0.31 0.00 16 1 -0.12 0.31 0.00 0.40 -0.58 0.00 -0.17 0.20 0.00 17 1 0.25 0.01 0.00 -0.37 -0.02 0.00 -0.50 -0.08 0.00 28 29 30 A A A Frequencies -- 1261.9341 1327.6204 1361.4976 Red. masses -- 1.7489 1.8937 2.3498 Frc consts -- 1.6409 1.9666 2.5664 IR Inten -- 2.3664 0.5255 1.7475 Raman Activ -- 17.3444 7.6607 9.8040 Depolar (P) -- 0.5043 0.3361 0.3450 Depolar (U) -- 0.6705 0.5031 0.5130 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.02 0.00 0.13 0.05 0.00 0.07 0.01 0.00 2 6 -0.01 -0.03 0.00 -0.08 -0.05 0.00 0.05 0.08 0.00 3 6 -0.02 0.06 0.00 0.05 0.03 0.00 -0.11 -0.01 0.00 4 6 -0.02 -0.05 0.00 -0.01 0.03 0.00 0.15 -0.01 0.00 5 6 0.03 0.00 0.00 0.02 0.08 0.00 -0.05 -0.08 0.00 6 6 0.03 -0.04 0.00 0.03 -0.01 0.00 -0.03 0.14 0.00 7 6 -0.04 -0.03 0.00 -0.09 0.02 0.00 0.04 0.00 0.00 8 6 -0.09 0.01 0.00 0.09 -0.14 0.00 -0.02 0.11 0.00 9 6 -0.01 0.12 0.00 -0.06 0.01 0.00 -0.13 -0.12 0.00 10 1 -0.38 -0.20 0.00 -0.30 -0.09 0.01 -0.15 -0.15 -0.04 11 1 -0.38 -0.20 0.00 -0.30 -0.09 -0.01 -0.15 -0.15 0.04 12 1 0.01 -0.40 0.00 -0.10 0.17 0.00 0.08 -0.50 0.00 13 1 0.05 0.05 0.00 -0.13 0.08 0.00 0.37 -0.15 0.00 14 1 0.51 -0.04 0.00 -0.48 0.02 0.00 -0.27 -0.02 0.00 15 1 0.08 0.08 0.00 -0.18 -0.27 0.00 -0.04 -0.07 0.00 16 1 0.02 -0.02 0.00 0.12 -0.16 0.00 0.26 -0.35 0.00 17 1 -0.34 -0.03 0.00 0.53 0.03 0.00 0.31 0.01 0.00 31 32 33 A A A Frequencies -- 1408.8018 1468.3328 1506.1849 Red. masses -- 2.7285 1.1419 2.4880 Frc consts -- 3.1907 1.4505 3.3255 IR Inten -- 1.7122 7.7773 5.8774 Raman Activ -- 24.1964 36.5491 10.7707 Depolar (P) -- 0.4912 0.3958 0.5519 Depolar (U) -- 0.6588 0.5672 0.7112 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.00 0.04 -0.08 0.00 0.04 0.00 0.00 2 6 -0.04 -0.14 0.00 -0.01 0.02 0.00 -0.04 0.08 0.00 3 6 0.18 0.05 0.00 0.02 -0.01 0.00 0.03 -0.03 0.00 4 6 0.04 0.02 0.00 0.03 0.00 0.00 0.11 0.09 0.00 5 6 -0.02 -0.14 0.00 -0.01 -0.01 0.00 -0.15 -0.08 0.00 6 6 -0.04 0.11 0.00 -0.01 0.02 0.00 0.08 -0.10 0.00 7 6 0.11 0.03 0.00 0.02 -0.01 0.00 0.10 0.06 0.00 8 6 -0.16 0.03 0.00 -0.02 -0.02 0.00 0.04 -0.14 0.00 9 6 -0.10 -0.11 0.00 -0.01 0.02 0.00 -0.14 0.06 0.00 10 1 -0.08 -0.03 -0.03 -0.19 0.50 0.45 0.01 -0.12 -0.07 11 1 -0.08 -0.03 0.03 -0.19 0.50 -0.45 0.01 -0.12 0.07 12 1 -0.07 0.54 0.00 0.00 -0.04 0.00 -0.04 -0.12 0.00 13 1 -0.54 0.26 0.00 0.00 -0.01 0.00 0.09 -0.05 0.00 14 1 0.16 0.02 0.00 -0.07 0.00 0.00 -0.32 0.10 0.00 15 1 0.22 0.28 0.00 -0.01 -0.01 0.00 0.09 0.40 0.00 16 1 0.09 -0.10 0.00 0.01 -0.02 0.00 -0.29 0.53 0.00 17 1 0.02 0.03 0.00 -0.06 -0.01 0.00 -0.39 0.08 0.00 34 35 36 A A A Frequencies -- 1508.8485 1621.7564 1655.6506 Red. masses -- 2.4598 5.0982 6.0226 Frc consts -- 3.2994 7.9003 9.7268 IR Inten -- 7.6610 0.4910 0.2341 Raman Activ -- 9.5373 65.0821 19.2318 Depolar (P) -- 0.4849 0.3431 0.1676 Depolar (U) -- 0.6531 0.5109 0.2871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.03 0.00 0.05 -0.01 0.00 2 6 0.00 0.00 0.00 -0.17 0.27 0.00 -0.15 0.26 0.00 3 6 0.05 0.02 0.00 0.17 -0.21 0.00 0.24 -0.23 0.00 4 6 0.13 -0.04 0.00 -0.13 0.08 0.00 -0.06 -0.13 0.00 5 6 0.05 0.10 0.00 0.01 -0.20 0.00 0.11 0.24 0.00 6 6 -0.14 0.04 0.00 -0.08 0.24 0.00 0.00 -0.19 0.00 7 6 0.13 -0.08 0.00 -0.04 -0.12 0.00 0.11 0.10 0.00 8 6 -0.14 -0.10 0.00 0.09 -0.11 0.00 -0.07 0.21 0.00 9 6 0.02 0.16 0.00 0.10 0.16 0.00 -0.12 -0.20 0.00 10 1 0.15 -0.10 -0.10 -0.01 -0.15 -0.08 -0.14 -0.10 -0.01 11 1 0.15 -0.10 0.10 -0.01 -0.15 0.08 -0.14 -0.10 0.01 12 1 0.00 0.02 0.00 -0.19 -0.29 0.00 -0.18 -0.24 0.00 13 1 0.01 0.03 0.00 -0.20 -0.15 0.00 -0.38 -0.11 0.00 14 1 -0.46 -0.07 0.00 0.28 0.10 0.00 0.08 -0.14 0.00 15 1 -0.27 -0.47 0.00 0.23 0.16 0.00 -0.20 -0.30 0.00 16 1 0.03 -0.28 0.00 0.27 -0.33 0.00 -0.19 0.11 0.00 17 1 -0.42 -0.09 0.00 0.14 -0.14 0.00 -0.16 0.11 0.00 37 38 39 A A A Frequencies -- 1667.7708 3030.8356 3055.1314 Red. masses -- 6.6128 1.0604 1.1007 Frc consts -- 10.8370 5.7390 6.0531 IR Inten -- 2.4191 16.6670 13.3949 Raman Activ -- 78.1831 185.4204 118.5171 Depolar (P) -- 0.3892 0.1360 0.7500 Depolar (U) -- 0.5604 0.2394 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.03 0.06 0.00 0.00 0.00 0.09 2 6 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.16 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.17 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.35 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.30 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.29 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.02 -0.02 0.15 -0.38 0.58 -0.15 0.40 -0.56 11 1 0.02 -0.02 0.02 0.15 -0.38 -0.58 0.15 -0.40 -0.56 12 1 -0.06 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 13 1 -0.22 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.41 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.45 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3175.7496 3182.2235 3193.5052 Red. masses -- 1.0859 1.0883 1.0926 Frc consts -- 6.4527 6.4935 6.5653 IR Inten -- 5.7767 3.3850 35.4890 Raman Activ -- 30.7992 126.1372 66.6717 Depolar (P) -- 0.5593 0.6290 0.7454 Depolar (U) -- 0.7174 0.7722 0.8541 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 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 5 6 -0.03 0.02 0.00 -0.04 0.02 0.00 -0.03 0.01 0.00 6 6 0.04 0.02 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 6 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.03 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 0.03 0.00 14 1 -0.01 0.29 0.00 -0.02 0.65 0.00 0.01 -0.62 0.00 15 1 0.34 -0.19 0.00 0.46 -0.26 0.00 0.36 -0.19 0.00 16 1 -0.43 -0.25 0.00 0.02 0.01 0.00 -0.48 -0.28 0.00 17 1 0.00 0.71 0.00 0.00 -0.54 0.00 0.00 -0.36 0.00 43 44 45 A A A Frequencies -- 3206.2026 3211.1825 3235.7840 Red. masses -- 1.0968 1.0876 1.1022 Frc consts -- 6.6431 6.6076 6.7993 IR Inten -- 30.4368 7.7048 19.2337 Raman Activ -- 250.5109 89.5868 189.5888 Depolar (P) -- 0.1195 0.5976 0.1686 Depolar (U) -- 0.2135 0.7481 0.2885 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 0.04 0.00 0.00 -0.08 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 -0.07 0.00 -0.01 -0.05 0.00 4 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 12 1 0.04 0.00 0.00 -0.52 -0.03 0.00 0.85 0.04 0.00 13 1 -0.02 -0.09 0.00 0.22 0.81 0.00 0.13 0.50 0.00 14 1 0.00 0.32 0.00 0.00 0.06 0.00 0.00 0.02 0.00 15 1 -0.55 0.30 0.00 -0.06 0.03 0.00 -0.01 0.00 0.00 16 1 -0.57 -0.34 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 17 1 0.00 -0.25 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 116.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 477.720311145.480351612.08858 X 0.99995 -0.01014 -0.00018 Y 0.01014 0.99995 0.00017 Z 0.00018 -0.00017 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) 0.18131 0.07561 0.05373 Rotational constants (GHZ): 3.77782 1.57553 1.11950 Zero-point vibrational energy 370007.5 (Joules/Mol) 88.43392 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 286.10 308.06 556.34 573.13 620.08 (Kelvin) 781.49 811.14 868.37 1022.11 1064.24 1071.23 1136.40 1214.12 1255.27 1261.11 1340.58 1380.55 1384.51 1388.18 1410.58 1512.27 1575.60 1644.88 1662.61 1707.80 1716.83 1784.99 1815.64 1910.15 1958.89 2026.95 2112.60 2167.06 2170.89 2333.34 2382.11 2399.55 4360.69 4395.65 4569.19 4578.50 4594.74 4613.00 4620.17 4655.57 Zero-point correction= 0.140928 (Hartree/Particle) Thermal correction to Energy= 0.147302 Thermal correction to Enthalpy= 0.148246 Thermal correction to Gibbs Free Energy= 0.110466 Sum of electronic and zero-point Energies= -347.621925 Sum of electronic and thermal Energies= -347.615552 Sum of electronic and thermal Enthalpies= -347.614608 Sum of electronic and thermal Free Energies= -347.652388 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.433 26.618 79.515 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.162 Rotational 0.889 2.981 28.269 Vibrational 90.656 20.656 11.084 Vibration 1 0.637 1.841 2.144 Vibration 2 0.644 1.819 2.008 Vibration 3 0.755 1.499 1.013 Vibration 4 0.765 1.474 0.969 Vibration 5 0.792 1.403 0.855 Vibration 6 0.898 1.155 0.559 Vibration 7 0.920 1.110 0.516 Vibration 8 0.962 1.024 0.444 Q Log10(Q) Ln(Q) Total Bot 0.154663D-50 -50.810615 -116.995764 Total V=0 0.102760D+15 14.011825 32.263420 Vib (Bot) 0.935987D-64 -64.028730 -147.431599 Vib (Bot) 1 0.100320D+01 0.001389 0.003197 Vib (Bot) 2 0.926068D+00 -0.033357 -0.076807 Vib (Bot) 3 0.465393D+00 -0.332181 -0.764874 Vib (Bot) 4 0.447985D+00 -0.348737 -0.802996 Vib (Bot) 5 0.403974D+00 -0.393646 -0.906404 Vib (Bot) 6 0.290818D+00 -0.536378 -1.235057 Vib (Bot) 7 0.274671D+00 -0.561187 -1.292180 Vib (Bot) 8 0.246501D+00 -0.608181 -1.400389 Vib (V=0) 0.621885D+01 0.793710 1.827586 Vib (V=0) 1 0.162090D+01 0.209756 0.482981 Vib (V=0) 2 0.155243D+01 0.191011 0.439819 Vib (V=0) 3 0.118307D+01 0.073012 0.168116 Vib (V=0) 4 0.117133D+01 0.068681 0.158144 Vib (V=0) 5 0.114280D+01 0.057971 0.133484 Vib (V=0) 6 0.107842D+01 0.032790 0.075501 Vib (V=0) 7 0.107048D+01 0.029577 0.068105 Vib (V=0) 8 0.105746D+01 0.024264 0.055871 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491466D+08 7.691494 17.710319 Rotational 0.336218D+06 5.526622 12.725516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038614 -0.000004524 0.000023313 2 6 -0.000037802 -0.000045223 -0.000032893 3 6 0.000129784 0.000044671 0.000033737 4 6 -0.000082416 0.000092849 -0.000005218 5 6 0.000107636 -0.000007390 0.000002046 6 6 0.000024391 -0.000137383 -0.000000814 7 6 -0.000162994 0.000024286 0.000001414 8 6 0.000092212 0.000002354 -0.000023996 9 6 0.000032605 -0.000033086 0.000002406 10 1 -0.000022597 0.000009021 0.000044471 11 1 -0.000012208 0.000010196 -0.000044461 12 1 -0.000069262 0.000052392 -0.000003521 13 1 -0.000074350 -0.000005408 0.000002078 14 1 0.000017541 -0.000032065 0.000000676 15 1 -0.000043656 -0.000001799 0.000001301 16 1 0.000010815 0.000055898 0.000000197 17 1 0.000051688 -0.000024787 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162994 RMS 0.000052251 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000039( 1) -0.000005( 18) 0.000023( 35) 2 C -0.000038( 2) -0.000045( 19) -0.000033( 36) 3 C 0.000130( 3) 0.000045( 20) 0.000034( 37) 4 C -0.000082( 4) 0.000093( 21) -0.000005( 38) 5 C 0.000108( 5) -0.000007( 22) 0.000002( 39) 6 C 0.000024( 6) -0.000137( 23) -0.000001( 40) 7 C -0.000163( 7) 0.000024( 24) 0.000001( 41) 8 C 0.000092( 8) 0.000002( 25) -0.000024( 42) 9 C 0.000033( 9) -0.000033( 26) 0.000002( 43) 10 H -0.000023( 10) 0.000009( 27) 0.000044( 44) 11 H -0.000012( 11) 0.000010( 28) -0.000044( 45) 12 H -0.000069( 12) 0.000052( 29) -0.000004( 46) 13 H -0.000074( 13) -0.000005( 30) 0.000002( 47) 14 H 0.000018( 14) -0.000032( 31) 0.000001( 48) 15 H -0.000044( 15) -0.000002( 32) 0.000001( 49) 16 H 0.000011( 16) 0.000056( 33) 0.000000( 50) 17 H 0.000052( 17) -0.000025( 34) -0.000001( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000162994 RMS 0.000052251 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 --- 0.00370 0.00612 0.01280 0.01679 0.01792 Eigenvalues --- 0.02479 0.03150 0.03966 0.04391 0.04691 Eigenvalues --- 0.05353 0.05534 0.06188 0.06456 0.07011 Eigenvalues --- 0.08978 0.09977 0.10402 0.11114 0.13559 Eigenvalues --- 0.14060 0.17915 0.17925 0.20703 0.21267 Eigenvalues --- 0.22704 0.27462 0.28462 0.30651 0.35530 Eigenvalues --- 0.48405 0.52587 0.64329 0.69817 0.75997 Eigenvalues --- 0.76429 0.82723 0.89259 0.90887 0.99773 Eigenvalues --- 1.06784 1.12661 1.26115 1.28308 1.39779 Angle between quadratic step and forces= 64.44 degrees. Linear search not attempted -- first point. TrRot= 0.000054 -0.000002 -0.000004 0.000004 -0.000001 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.27619 0.00004 0.00000 -0.00011 -0.00003 -0.27622 Y1 -3.82790 0.00000 0.00000 0.00035 0.00035 -3.82756 Z1 0.00088 0.00002 0.00000 0.00005 0.00005 0.00093 X2 2.58094 -0.00004 0.00000 -0.00033 -0.00025 2.58069 Y2 -3.83301 -0.00005 0.00000 0.00009 0.00011 -3.83291 Z2 0.00106 -0.00003 0.00000 -0.00026 -0.00026 0.00079 X3 3.48472 0.00013 0.00000 0.00028 0.00035 3.48506 Y3 -1.45316 0.00004 0.00000 -0.00003 -0.00001 -1.45316 Z3 -0.00011 0.00003 0.00000 0.00028 0.00028 0.00017 X4 1.34265 -0.00008 0.00000 0.00014 0.00017 1.34282 Y4 2.98693 0.00009 0.00000 0.00032 0.00032 2.98725 Z4 -0.00070 -0.00001 0.00000 -0.00009 -0.00009 -0.00080 X5 -0.99193 0.00011 0.00000 0.00006 0.00009 -0.99184 Y5 4.22377 -0.00001 0.00000 -0.00027 -0.00028 4.22350 Z5 -0.00091 0.00000 0.00000 -0.00006 -0.00007 -0.00097 X6 -3.24905 0.00002 0.00000 0.00005 0.00009 -3.24896 Y6 2.84918 -0.00014 0.00000 -0.00056 -0.00059 2.84859 Z6 -0.00050 0.00000 0.00000 -0.00002 -0.00003 -0.00053 X7 -3.21456 -0.00016 0.00000 -0.00018 -0.00012 -3.21468 Y7 0.20096 0.00002 0.00000 -0.00037 -0.00039 0.20056 Z7 0.00008 0.00000 0.00000 0.00003 0.00003 0.00010 X8 1.37919 0.00009 0.00000 0.00042 0.00048 1.37967 Y8 0.34924 0.00000 0.00000 0.00020 0.00021 0.34945 Z8 -0.00014 -0.00002 0.00000 -0.00002 -0.00002 -0.00017 X9 -0.90138 0.00003 0.00000 0.00030 0.00036 -0.90102 Y9 -1.03738 -0.00003 0.00000 0.00024 0.00023 -1.03715 Z9 0.00025 0.00000 0.00000 0.00004 0.00004 0.00029 X10 -1.05198 -0.00002 0.00000 -0.00030 -0.00022 -1.05220 Y10 -4.80899 0.00001 0.00000 0.00080 0.00079 -4.80820 Z10 1.66137 0.00004 0.00000 0.00037 0.00036 1.66173 X11 -1.05194 -0.00001 0.00000 -0.00052 -0.00043 -1.05237 Y11 -4.80981 0.00001 0.00000 0.00080 0.00079 -4.80902 Z11 -1.65914 -0.00004 0.00000 -0.00016 -0.00016 -1.65931 X12 3.70083 -0.00007 0.00000 -0.00112 -0.00103 3.69980 Y12 -5.54979 0.00005 0.00000 -0.00017 -0.00015 -5.54993 Z12 0.00163 0.00000 0.00000 -0.00047 -0.00047 0.00116 X13 5.46372 -0.00007 0.00000 0.00011 0.00017 5.46389 Y13 -0.91269 -0.00001 0.00000 -0.00020 -0.00016 -0.91286 Z13 -0.00050 0.00000 0.00000 0.00044 0.00044 -0.00006 X14 3.09181 0.00002 0.00000 0.00033 0.00035 3.09217 Y14 4.06499 -0.00003 0.00000 0.00001 0.00003 4.06502 Z14 -0.00108 0.00000 0.00000 -0.00006 -0.00006 -0.00114 X15 -1.05329 -0.00004 0.00000 -0.00116 -0.00115 -1.05444 Y15 6.27695 0.00000 0.00000 -0.00031 -0.00032 6.27663 Z15 -0.00141 0.00000 0.00000 -0.00005 -0.00005 -0.00146 X16 -5.04679 0.00001 0.00000 0.00055 0.00058 -5.04620 Y16 3.84199 0.00006 0.00000 0.00047 0.00044 3.84243 Z16 -0.00066 0.00000 0.00000 0.00000 -0.00001 -0.00068 X17 -4.97875 0.00005 0.00000 0.00053 0.00059 -4.97816 Y17 -0.85442 -0.00002 0.00000 -0.00133 -0.00137 -0.85579 Z17 0.00041 0.00000 0.00000 0.00005 0.00004 0.00045 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-2.447702D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 16:27:18 2010.