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= 4600. 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 19-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; --------------- Phenylhydrazine --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11082 -0.52516 -0.06171 C 1.29687 -0.49886 -0.07378 C -0.80844 0.69347 -0.05283 C 1.97986 0.71204 -0.07981 C -0.10991 1.90224 -0.05683 H 3.06701 0.70808 -0.0867 C 1.28378 1.92534 -0.06963 H -0.66923 2.83458 -0.05039 H 1.82094 2.86911 -0.07096 H -1.89394 0.69639 -0.05346 H 1.84783 -1.43733 -0.08032 N -0.77352 -1.75792 -0.10251 H -0.21595 -2.53995 0.21778 N -2.10438 -1.88847 0.35122 H -2.27049 -1.26707 1.1478 H -2.72892 -1.59346 -0.39719 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 -0.110817 -0.525157 -0.061709 2 6 0 1.296871 -0.498862 -0.073775 3 6 0 -0.808444 0.693474 -0.052833 4 6 0 1.979864 0.712038 -0.079806 5 6 0 -0.109911 1.902237 -0.056832 6 1 0 3.067010 0.708077 -0.086701 7 6 0 1.283780 1.925337 -0.069633 8 1 0 -0.669230 2.834576 -0.050389 9 1 0 1.820935 2.869115 -0.070957 10 1 0 -1.893937 0.696393 -0.053455 11 1 0 1.847826 -1.437330 -0.080323 12 7 0 -0.773523 -1.757924 -0.102509 13 1 0 -0.215953 -2.539945 0.217782 14 7 0 -2.104375 -1.888469 0.351217 15 1 0 -2.270494 -1.267069 1.147803 16 1 0 -2.728920 -1.593464 -0.397190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407986 0.000000 3 C 1.404216 2.419598 0.000000 4 C 2.429388 1.390250 2.788500 0.000000 5 C 2.427399 2.782912 1.396091 2.405049 0.000000 6 H 3.408823 2.142489 3.875629 1.087175 3.394074 7 C 2.819554 2.424238 2.427997 1.398832 1.393941 8 H 3.405842 3.870131 2.145625 3.394662 1.087261 9 H 3.905488 3.408507 3.412825 2.162942 2.159449 10 H 2.161427 3.407389 1.085497 3.873922 2.153327 11 H 2.160715 1.088263 3.405415 2.153420 3.871174 12 N 1.400199 2.423344 2.452150 3.698968 3.720113 13 H 2.036797 2.557277 3.298375 3.935170 4.451925 14 N 2.450184 3.698663 2.917041 4.861011 4.302772 15 H 2.584097 3.848180 2.724490 4.846590 4.020418 16 H 2.847505 4.184464 3.006143 5.252496 4.381207 6 7 8 9 10 6 H 0.000000 7 C 2.159149 0.000000 8 H 4.299163 2.154375 0.000000 9 H 2.494601 1.085935 2.490490 0.000000 10 H 4.961072 3.407117 2.464091 4.303638 0.000000 11 H 2.467634 3.409661 4.958392 4.306539 4.307468 12 N 4.564110 4.219003 4.593980 5.304875 2.698407 13 H 4.628197 4.719169 5.400265 5.787073 3.655555 14 N 5.803193 5.118772 4.952584 6.182306 2.624796 15 H 5.823586 4.930159 4.563245 5.944173 2.332381 16 H 6.243900 5.347056 4.895930 6.381396 2.461462 11 12 13 14 15 11 H 0.000000 12 N 2.640974 0.000000 13 H 2.358774 1.012437 0.000000 14 N 4.001206 1.412118 2.002090 0.000000 15 H 4.300912 2.011253 2.589650 1.023857 0.000000 16 H 4.590358 1.984303 2.754817 1.018428 1.644291 16 16 H 0.000000 Stoichiometry C6H8N2 Framework group C1[X(C6H8N2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460932 -0.270121 -0.080341 2 6 0 0.496440 -1.299880 -0.006445 3 6 0 -0.019214 1.062800 -0.085825 4 6 0 1.852357 -0.999391 0.056711 5 6 0 1.345341 1.350363 -0.019748 6 1 0 2.573533 -1.810800 0.115642 7 6 0 2.291060 0.328860 0.052493 8 1 0 1.666275 2.389161 -0.025842 9 1 0 3.350886 0.559570 0.105379 10 1 0 -0.739632 1.872058 -0.152182 11 1 0 0.165385 -2.336552 -0.001104 12 7 0 -1.816918 -0.601697 -0.189502 13 1 0 -2.045981 -1.529064 0.145981 14 7 0 -2.826113 0.314472 0.179600 15 1 0 -2.520222 0.876757 0.978693 16 1 0 -2.979336 0.953650 -0.598327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9871777 1.5176168 1.1775815 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.871035490066 -0.510455008460 -0.151822496892 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.871035490066 -0.510455008460 -0.151822496892 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.871035490066 -0.510455008460 -0.151822496892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.871035490066 -0.510455008460 -0.151822496892 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.938135385445 -2.456416411630 -0.012180146969 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.938135385445 -2.456416411630 -0.012180146969 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.938135385445 -2.456416411630 -0.012180146969 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.938135385445 -2.456416411630 -0.012180146969 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.036309925870 2.008400659617 -0.162184923002 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.036309925870 2.008400659617 -0.162184923002 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.036309925870 2.008400659617 -0.162184923002 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.036309925870 2.008400659617 -0.162184923002 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.500448170541 -1.888576054528 0.107168790433 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 3.500448170541 -1.888576054528 0.107168790433 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 3.500448170541 -1.888576054528 0.107168790433 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.500448170541 -1.888576054528 0.107168790433 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.542326762716 2.551817067385 -0.037318007920 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 2.542326762716 2.551817067385 -0.037318007920 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 2.542326762716 2.551817067385 -0.037318007920 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.542326762716 2.551817067385 -0.037318007920 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 4.863271721342 -3.421915348435 0.218532254174 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 4.863271721342 -3.421915348435 0.218532254174 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 4.329476588149 0.621456254967 0.099197344158 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 4.329476588149 0.621456254967 0.099197344158 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 4.329476588149 0.621456254967 0.099197344158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 4.329476588149 0.621456254967 0.099197344158 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.148802538584 4.514860378445 -0.048834265168 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.148802538584 4.514860378445 -0.048834265168 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 6.332256880257 1.057433741326 0.199137743637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 6.332256880257 1.057433741326 0.199137743637 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.397702395008 3.537677375707 -0.287581420441 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.397702395008 3.537677375707 -0.287581420441 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.312533055359 -4.415443551903 -0.002086547133 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.312533055359 -4.415443551903 -0.002086547133 0.1612777588D+00 0.1000000000D+01 Atom N12 Shell 35 S 6 bf 101 - 101 -3.433478071939 -1.137042047517 -0.358106615272 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N12 Shell 36 SP 3 bf 102 - 105 -3.433478071939 -1.137042047517 -0.358106615272 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N12 Shell 37 SP 1 bf 106 - 109 -3.433478071939 -1.137042047517 -0.358106615272 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N12 Shell 38 D 1 bf 110 - 115 -3.433478071939 -1.137042047517 -0.358106615272 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -3.866344253207 -2.889512773356 0.275863292018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -3.866344253207 -2.889512773356 0.275863292018 0.1612777588D+00 0.1000000000D+01 Atom N14 Shell 41 S 6 bf 118 - 118 -5.340580232262 0.594266715335 0.339394916639 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N14 Shell 42 SP 3 bf 119 - 122 -5.340580232262 0.594266715335 0.339394916639 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N14 Shell 43 SP 1 bf 123 - 126 -5.340580232262 0.594266715335 0.339394916639 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N14 Shell 44 D 1 bf 127 - 132 -5.340580232262 0.594266715335 0.339394916639 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -4.762528653567 1.656830408833 1.849461927290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -4.762528653567 1.656830408833 1.849461927290 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -5.630129709841 1.802138050556 -1.130674452798 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -5.630129709841 1.802138050556 -1.130674452798 0.1612777588D+00 0.1000000000D+01 There are 136 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8126779561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -342.916509430 A.U. after 13 cycles Convg = 0.8848D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 33 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.47D-15 Conv= 1.00D-12. Inverted reduced A of dimension 277 with in-core refinement. Isotropic polarizability for W= 0.000000 72.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.36501 -14.35410 -10.22382 -10.18596 -10.18594 Alpha occ. eigenvalues -- -10.18232 -10.18160 -10.17628 -0.98156 -0.84935 Alpha occ. eigenvalues -- -0.79260 -0.73938 -0.71067 -0.60603 -0.59303 Alpha occ. eigenvalues -- -0.53017 -0.50713 -0.49184 -0.47849 -0.43471 Alpha occ. eigenvalues -- -0.42379 -0.41557 -0.37071 -0.35569 -0.33832 Alpha occ. eigenvalues -- -0.29716 -0.26680 -0.24532 -0.19983 Alpha virt. eigenvalues -- 0.00373 0.01852 0.07722 0.09788 0.10608 Alpha virt. eigenvalues -- 0.14886 0.15401 0.16471 0.17197 0.19132 Alpha virt. eigenvalues -- 0.20107 0.20315 0.27219 0.30782 0.32462 Alpha virt. eigenvalues -- 0.35346 0.37198 0.47937 0.52931 0.53850 Alpha virt. eigenvalues -- 0.55611 0.56794 0.59895 0.60156 0.60692 Alpha virt. eigenvalues -- 0.60950 0.61535 0.62418 0.62961 0.66265 Alpha virt. eigenvalues -- 0.67146 0.67964 0.70645 0.73106 0.76509 Alpha virt. eigenvalues -- 0.81435 0.83789 0.84097 0.84700 0.86495 Alpha virt. eigenvalues -- 0.88566 0.89178 0.90646 0.93223 0.95033 Alpha virt. eigenvalues -- 0.95746 0.97659 1.01893 1.03195 1.08663 Alpha virt. eigenvalues -- 1.10342 1.14714 1.18704 1.20554 1.26684 Alpha virt. eigenvalues -- 1.29203 1.37371 1.39857 1.44378 1.46504 Alpha virt. eigenvalues -- 1.48716 1.49785 1.52015 1.54557 1.68706 Alpha virt. eigenvalues -- 1.77412 1.78794 1.82711 1.84832 1.89190 Alpha virt. eigenvalues -- 1.95412 1.96082 1.98156 2.03641 2.06074 Alpha virt. eigenvalues -- 2.10255 2.12756 2.14689 2.17025 2.17963 Alpha virt. eigenvalues -- 2.24563 2.25277 2.30932 2.31774 2.36824 Alpha virt. eigenvalues -- 2.40092 2.51561 2.52584 2.59184 2.60880 Alpha virt. eigenvalues -- 2.64039 2.68371 2.73024 2.74266 2.77070 Alpha virt. eigenvalues -- 2.87337 2.90854 3.13323 3.41824 3.69991 Alpha virt. eigenvalues -- 4.01292 4.09261 4.12127 4.14028 4.33438 Alpha virt. eigenvalues -- 4.37495 4.70097 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.36501 -14.35410 -10.22382 -10.18596 -10.18594 1 1 C 1S 0.00003 0.00000 0.99284 -0.00063 0.00006 2 2S 0.00020 0.00006 0.04943 0.00008 0.00000 3 2PX -0.00027 0.00007 -0.00033 -0.00005 0.00000 4 2PY -0.00007 -0.00002 -0.00005 -0.00001 -0.00003 5 2PZ -0.00005 0.00000 -0.00007 0.00000 0.00000 6 3S -0.00058 -0.00067 -0.01873 -0.00514 0.00002 7 3PX -0.00056 -0.00014 -0.00820 -0.00259 0.00002 8 3PY -0.00003 0.00033 -0.00252 -0.00044 -0.00084 9 3PZ 0.00014 0.00000 -0.00038 -0.00013 0.00001 10 4XX 0.00013 -0.00010 -0.00877 0.00003 0.00001 11 4YY 0.00006 -0.00003 -0.00908 0.00004 0.00002 12 4ZZ -0.00001 -0.00002 -0.00942 0.00004 0.00000 13 4XY 0.00003 0.00003 0.00008 0.00000 0.00002 14 4XZ 0.00002 0.00000 0.00006 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00001 0.00576 0.05420 -0.05587 17 2S 0.00004 -0.00004 -0.00041 0.00208 -0.00247 18 2PX -0.00001 -0.00001 0.00016 -0.00026 0.00025 19 2PY -0.00001 0.00001 -0.00028 -0.00011 0.00005 20 2PZ -0.00001 0.00000 0.00001 -0.00001 0.00001 21 3S 0.00054 0.00046 0.00984 0.00772 -0.00333 22 3PX 0.00035 -0.00021 0.00059 0.00232 -0.00099 23 3PY 0.00041 0.00031 0.00571 0.00358 -0.00096 24 3PZ 0.00000 -0.00002 -0.00009 0.00004 -0.00003 25 4XX -0.00008 0.00000 -0.00046 -0.00081 0.00083 26 4YY -0.00001 0.00002 -0.00029 -0.00067 0.00067 27 4ZZ -0.00001 -0.00001 -0.00030 -0.00074 0.00064 28 4XY 0.00002 -0.00002 0.00012 0.00000 0.00001 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 30 4YZ -0.00001 0.00000 0.00001 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00581 0.04325 0.04464 32 2S 0.00003 0.00001 -0.00050 0.00155 0.00191 33 2PX -0.00001 0.00002 -0.00001 -0.00028 -0.00024 34 2PY 0.00001 0.00002 0.00030 0.00000 -0.00006 35 2PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 36 3S 0.00047 -0.00028 0.01113 0.00765 0.00361 37 3PX 0.00049 -0.00010 0.00288 0.00362 0.00140 38 3PY -0.00018 -0.00019 -0.00541 -0.00225 -0.00052 39 3PZ -0.00001 0.00002 0.00024 0.00024 0.00009 40 4XX -0.00004 -0.00003 -0.00032 -0.00069 -0.00071 41 4YY -0.00003 0.00002 -0.00040 -0.00059 -0.00060 42 4ZZ -0.00001 0.00000 -0.00033 -0.00063 -0.00053 43 4XY -0.00005 -0.00001 -0.00012 -0.00006 -0.00007 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 45 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00008 0.69955 -0.69960 47 2S 0.00002 0.00001 0.00014 0.03506 -0.03496 48 2PX 0.00001 0.00000 0.00008 -0.00012 0.00010 49 2PY -0.00001 0.00001 -0.00001 0.00005 -0.00013 50 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 51 3S -0.00054 -0.00007 -0.00563 -0.01583 0.01034 52 3PX 0.00023 0.00004 0.00205 0.00321 -0.00102 53 3PY -0.00009 -0.00018 -0.00226 -0.00345 0.00139 54 3PZ 0.00000 0.00000 0.00015 0.00023 -0.00007 55 4XX 0.00001 0.00000 0.00008 -0.00648 0.00651 56 4YY 0.00000 0.00000 0.00002 -0.00645 0.00656 57 4ZZ 0.00000 0.00000 0.00003 -0.00669 0.00673 58 4XY 0.00001 0.00000 -0.00001 0.00005 -0.00007 59 4XZ 0.00000 0.00000 0.00001 0.00001 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00009 0.69995 0.70073 62 2S 0.00002 -0.00002 0.00018 0.03507 0.03501 63 2PX 0.00000 -0.00001 0.00009 -0.00010 -0.00004 64 2PY 0.00001 0.00000 0.00003 -0.00009 -0.00016 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00053 0.00016 -0.00596 -0.01585 -0.01052 67 3PX 0.00017 -0.00014 0.00105 0.00151 0.00040 68 3PY 0.00016 0.00004 0.00314 0.00443 0.00172 69 3PZ 0.00001 -0.00002 0.00000 -0.00002 -0.00002 70 4XX 0.00001 0.00001 0.00004 -0.00644 -0.00648 71 4YY 0.00000 -0.00001 0.00004 -0.00649 -0.00660 72 4ZZ 0.00000 -0.00001 0.00004 -0.00669 -0.00673 73 4XY -0.00001 0.00000 0.00003 -0.00006 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00002 0.00002 75 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 6 H 1S 0.00000 -0.00001 -0.00008 -0.00037 0.00029 77 2S -0.00004 -0.00005 -0.00054 0.00042 -0.00094 78 7 C 1S 0.00000 0.00000 -0.00014 0.03915 0.00076 79 2S -0.00001 0.00000 -0.00034 0.00104 0.00003 80 2PX 0.00000 -0.00001 0.00005 0.00031 0.00008 81 2PY 0.00000 -0.00001 0.00002 0.00006 -0.00035 82 2PZ 0.00000 0.00000 0.00000 0.00002 0.00001 83 3S 0.00023 0.00018 0.00506 0.01126 0.00005 84 3PX -0.00017 -0.00002 -0.00305 -0.00543 -0.00049 85 3PY -0.00004 0.00000 -0.00065 -0.00119 0.00210 86 3PZ -0.00001 0.00000 -0.00016 -0.00026 -0.00007 87 4XX 0.00000 0.00000 -0.00002 -0.00070 -0.00004 88 4YY -0.00001 0.00000 0.00002 -0.00095 0.00003 89 4ZZ 0.00000 0.00000 -0.00013 -0.00068 -0.00001 90 4XY 0.00000 0.00000 -0.00001 0.00006 0.00009 91 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 92 4YZ 0.00000 0.00000 -0.00001 0.00001 0.00000 93 8 H 1S 0.00000 -0.00001 -0.00009 -0.00037 -0.00029 94 2S -0.00003 -0.00002 -0.00061 0.00044 0.00094 95 9 H 1S 0.00001 -0.00001 0.00009 0.00004 0.00000 96 2S 0.00004 -0.00001 0.00079 0.00121 0.00001 97 10 H 1S 0.00003 -0.00003 0.00011 0.00005 -0.00004 98 2S 0.00014 0.00019 0.00136 0.00094 0.00021 99 11 H 1S 0.00003 -0.00001 0.00010 0.00005 0.00005 100 2S 0.00018 0.00009 0.00142 0.00096 -0.00021 101 12 N 1S 0.99268 -0.00664 -0.00006 -0.00001 0.00000 102 2S 0.03475 -0.00009 0.00035 -0.00005 0.00001 103 2PX -0.00008 -0.00017 -0.00021 -0.00002 0.00002 104 2PY 0.00025 0.00016 -0.00008 0.00000 -0.00002 105 2PZ 0.00083 0.00005 -0.00001 0.00000 0.00000 106 3S 0.00328 0.00012 -0.00264 -0.00032 -0.00014 107 3PX -0.00002 0.00030 -0.00174 0.00028 -0.00022 108 3PY -0.00038 -0.00011 -0.00040 -0.00011 0.00029 109 3PZ -0.00039 0.00002 -0.00029 -0.00002 -0.00003 110 4XX -0.00830 0.00008 -0.00065 0.00001 -0.00001 111 4YY -0.00822 0.00001 -0.00001 -0.00004 0.00002 112 4ZZ -0.00822 0.00003 0.00021 -0.00005 0.00000 113 4XY 0.00001 0.00005 -0.00018 0.00002 0.00003 114 4XZ 0.00000 0.00001 -0.00008 0.00000 -0.00001 115 4YZ -0.00004 -0.00001 -0.00005 -0.00001 0.00001 116 13 H 1S 0.00031 -0.00003 0.00008 -0.00002 0.00005 117 2S -0.00055 -0.00018 -0.00018 0.00005 0.00002 118 14 N 1S 0.00659 0.99272 0.00000 -0.00001 -0.00001 119 2S 0.00033 0.03459 -0.00010 -0.00005 -0.00003 120 2PX 0.00019 0.00124 -0.00002 -0.00001 -0.00002 121 2PY -0.00018 0.00044 -0.00002 -0.00001 0.00000 122 2PZ -0.00008 -0.00034 -0.00004 0.00001 0.00000 123 3S 0.00021 0.00364 0.00002 0.00034 0.00000 124 3PX 0.00009 -0.00051 0.00035 0.00010 0.00003 125 3PY 0.00008 -0.00013 0.00012 -0.00005 0.00007 126 3PZ 0.00006 0.00010 0.00021 -0.00010 0.00005 127 4XX -0.00005 -0.00816 0.00013 -0.00003 -0.00001 128 4YY -0.00004 -0.00811 -0.00003 -0.00002 -0.00002 129 4ZZ -0.00006 -0.00812 -0.00002 -0.00004 -0.00003 130 4XY -0.00004 0.00000 -0.00005 -0.00001 0.00001 131 4XZ -0.00001 0.00001 0.00000 -0.00001 0.00001 132 4YZ 0.00003 0.00000 0.00004 0.00001 0.00000 133 15 H 1S -0.00009 0.00030 -0.00015 -0.00001 -0.00001 134 2S -0.00007 -0.00043 0.00002 0.00001 -0.00003 135 16 H 1S -0.00004 0.00029 0.00002 -0.00004 -0.00001 136 2S -0.00013 -0.00042 0.00001 -0.00005 0.00000 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18232 -10.18160 -10.17628 -0.98156 -0.84935 1 1 C 1S -0.00621 -0.00630 0.00001 -0.06572 -0.10443 2 2S -0.00094 -0.00095 -0.00028 0.12864 0.20599 3 2PX -0.00027 -0.00013 -0.00005 -0.07327 0.04349 4 2PY 0.00027 -0.00035 -0.00001 -0.01075 -0.00257 5 2PZ -0.00002 0.00001 0.00000 -0.00114 0.00007 6 3S 0.00935 0.00915 0.00436 0.02644 0.11040 7 3PX 0.00488 0.00414 0.00332 0.05751 0.04064 8 3PY -0.00141 0.00356 0.00076 -0.00351 0.01769 9 3PZ 0.00031 0.00018 0.00019 0.00284 0.00412 10 4XX -0.00028 -0.00024 -0.00005 0.00965 0.00004 11 4YY -0.00039 -0.00045 0.00000 -0.00433 0.00271 12 4ZZ -0.00017 -0.00016 -0.00010 -0.00869 -0.01224 13 4XY 0.00011 -0.00004 -0.00001 0.00309 0.00077 14 4XZ -0.00001 -0.00001 0.00000 0.00037 0.00113 15 4YZ 0.00001 0.00000 0.00000 -0.00011 -0.00021 16 2 C 1S 0.98974 0.00125 0.00140 -0.01728 -0.09289 17 2S 0.04980 0.00014 0.00024 0.03466 0.17711 18 2PX 0.00000 0.00001 -0.00002 -0.01600 0.00404 19 2PY 0.00026 -0.00002 -0.00001 0.01261 0.05653 20 2PZ -0.00001 0.00000 0.00000 -0.00092 -0.00120 21 3S -0.02071 -0.00389 -0.00516 -0.01664 0.10522 22 3PX -0.00129 -0.00121 -0.00104 -0.01670 -0.01284 23 3PY -0.00527 -0.00235 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0.00412 0.20941 134 2S 0.00010 0.00077 0.08059 0.10778 135 16 H 1S -0.00016 0.00601 -0.00136 -0.01222 0.21028 136 2S -0.00002 0.00091 -0.01066 -0.02553 0.07620 136 136 2S 0.08251 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.72215 3 2PX 0.70085 4 2PY 0.78521 5 2PZ 0.57189 6 3S 0.38046 7 3PX 0.04025 8 3PY 0.08025 9 3PZ 0.36956 10 4XX 0.00725 11 4YY 0.00261 12 4ZZ -0.02551 13 4XY 0.01550 14 4XZ 0.01362 15 4YZ 0.00713 16 2 C 1S 1.99183 17 2S 0.70352 18 2PX 0.75578 19 2PY 0.73376 20 2PZ 0.60478 21 3S 0.50662 22 3PX 0.21382 23 3PY 0.20612 24 3PZ 0.46163 25 4XX 0.00202 26 4YY 0.01132 27 4ZZ -0.02440 28 4XY 0.01262 29 4XZ 0.00552 30 4YZ 0.00217 31 3 C 1S 1.99183 32 2S 0.70236 33 2PX 0.75291 34 2PY 0.73675 35 2PZ 0.60663 36 3S 0.49959 37 3PX 0.21012 38 3PY 0.20015 39 3PZ 0.47244 40 4XX 0.00528 41 4YY 0.00616 42 4ZZ -0.02428 43 4XY 0.01400 44 4XZ 0.00409 45 4YZ 0.00356 46 4 C 1S 1.99190 47 2S 0.71196 48 2PX 0.75494 49 2PY 0.75799 50 2PZ 0.55849 51 3S 0.52035 52 3PX 0.20638 53 3PY 0.19929 54 3PZ 0.42181 55 4XX 0.00448 56 4YY 0.00626 57 4ZZ -0.02455 58 4XY 0.01453 59 4XZ 0.00508 60 4YZ 0.00429 61 5 C 1S 1.99189 62 2S 0.71188 63 2PX 0.75918 64 2PY 0.75310 65 2PZ 0.55836 66 3S 0.52122 67 3PX 0.17990 68 3PY 0.22679 69 3PZ 0.42184 70 4XX 0.00106 71 4YY 0.01278 72 4ZZ -0.02455 73 4XY 0.01146 74 4XZ 0.00694 75 4YZ 0.00234 76 6 H 1S 0.53400 77 2S 0.33898 78 7 C 1S 1.99185 79 2S 0.70596 80 2PX 0.74575 81 2PY 0.75270 82 2PZ 0.58859 83 3S 0.50688 84 3PX 0.21271 85 3PY 0.17610 86 3PZ 0.44768 87 4XX 0.01384 88 4YY 0.00043 89 4ZZ -0.02419 90 4XY 0.01131 91 4XZ 0.00224 92 4YZ 0.00559 93 8 H 1S 0.53422 94 2S 0.34005 95 9 H 1S 0.53345 96 2S 0.34428 97 10 H 1S 0.53378 98 2S 0.36097 99 11 H 1S 0.53293 100 2S 0.34823 101 12 N 1S 1.99166 102 2S 0.76676 103 2PX 0.74624 104 2PY 0.75611 105 2PZ 1.01918 106 3S 0.88346 107 3PX 0.30800 108 3PY 0.34318 109 3PZ 0.69191 110 4XX 0.01014 111 4YY 0.01757 112 4ZZ -0.02513 113 4XY 0.01140 114 4XZ 0.00850 115 4YZ 0.00760 116 13 H 1S 0.51294 117 2S 0.16055 118 14 N 1S 1.99183 119 2S 0.79652 120 2PX 0.88925 121 2PY 0.79839 122 2PZ 0.78683 123 3S 0.83686 124 3PX 0.59505 125 3PY 0.43230 126 3PZ 0.41058 127 4XX -0.01273 128 4YY 0.00400 129 4ZZ 0.01266 130 4XY 0.00930 131 4XZ 0.00739 132 4YZ 0.01904 133 15 H 1S 0.51109 134 2S 0.18651 135 16 H 1S 0.51280 136 2S 0.16473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.600261 0.497635 0.521489 -0.003661 -0.009260 0.003594 2 C 0.497635 5.021342 -0.051774 0.543852 -0.042749 -0.040524 3 C 0.521489 -0.051774 5.019723 -0.043728 0.533373 0.000889 4 C -0.003661 0.543852 -0.043728 4.833014 -0.023551 0.356215 5 C -0.009260 -0.042749 0.533373 -0.023551 4.835685 0.004745 6 H 0.003594 -0.040524 0.000889 0.356215 0.004745 0.602743 7 C -0.036990 -0.042291 -0.042638 0.545958 0.556182 -0.042726 8 H 0.003711 0.000946 -0.041222 0.004718 0.356094 -0.000202 9 H 0.000725 0.004814 0.004843 -0.043412 -0.043181 -0.005475 10 H -0.050571 0.006840 0.339716 0.000218 -0.038430 0.000017 11 H -0.050978 0.350758 0.006076 -0.040560 0.000371 -0.006179 12 N 0.279617 -0.061724 -0.071189 0.004457 0.004555 -0.000107 13 H -0.038297 -0.006359 0.006836 -0.000161 -0.000089 -0.000008 14 N -0.055309 0.005394 -0.009899 -0.000141 0.000511 0.000001 15 H 0.005416 0.001155 0.005716 -0.000029 -0.000145 0.000000 16 H -0.004253 -0.000215 0.003368 0.000004 0.000092 0.000000 7 8 9 10 11 12 1 C -0.036990 0.003711 0.000725 -0.050571 -0.050978 0.279617 2 C -0.042291 0.000946 0.004814 0.006840 0.350758 -0.061724 3 C -0.042638 -0.041222 0.004843 0.339716 0.006076 -0.071189 4 C 0.545958 0.004718 -0.043412 0.000218 -0.040560 0.004457 5 C 0.556182 0.356094 -0.043181 -0.038430 0.000371 0.004555 6 H -0.042726 -0.000202 -0.005475 0.000017 -0.006179 -0.000107 7 C 4.872871 -0.042609 0.359435 0.004941 0.004844 0.000495 8 H -0.042609 0.604633 -0.005607 -0.006103 0.000016 -0.000114 9 H 0.359435 -0.005607 0.605936 -0.000175 -0.000175 0.000004 10 H 0.004941 -0.006103 -0.000175 0.630601 -0.000161 -0.011706 11 H 0.004844 0.000016 -0.000175 -0.000161 0.617313 -0.007764 12 N 0.000495 -0.000114 0.000004 -0.011706 -0.007764 6.922537 13 H 0.000005 0.000003 0.000000 0.000136 0.007507 0.323190 14 N 0.000007 -0.000002 0.000000 0.013543 0.000043 0.265021 15 H -0.000025 0.000007 0.000000 0.003555 0.000040 -0.060247 16 H 0.000001 -0.000002 0.000000 0.002326 0.000000 -0.050444 13 14 15 16 1 C -0.038297 -0.055309 0.005416 -0.004253 2 C -0.006359 0.005394 0.001155 -0.000215 3 C 0.006836 -0.009899 0.005716 0.003368 4 C -0.000161 -0.000141 -0.000029 0.000004 5 C -0.000089 0.000511 -0.000145 0.000092 6 H -0.000008 0.000001 0.000000 0.000000 7 C 0.000005 0.000007 -0.000025 0.000001 8 H 0.000003 -0.000002 0.000007 -0.000002 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000136 0.013543 0.003555 0.002326 11 H 0.007507 0.000043 0.000040 0.000000 12 N 0.323190 0.265021 -0.060247 -0.050444 13 H 0.424233 -0.049608 0.000658 0.005441 14 N -0.049608 6.768992 0.312901 0.325796 15 H 0.000658 0.312901 0.478371 -0.049769 16 H 0.005441 0.325796 -0.049769 0.445179 Mulliken atomic charges: 1 1 C 0.336870 2 C -0.187100 3 C -0.181580 4 C -0.133192 5 C -0.134204 6 H 0.127016 7 C -0.137460 8 H 0.125731 9 H 0.122269 10 H 0.105253 11 H 0.118847 12 N -0.536581 13 H 0.326512 14 N -0.577252 15 H 0.302395 16 H 0.322476 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.336870 2 C -0.068253 3 C -0.076327 4 C -0.006176 5 C -0.008474 6 H 0.000000 7 C -0.015191 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.210069 13 H 0.000000 14 N 0.047619 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.448893 2 C -0.153241 3 C -0.175621 4 C 0.099122 5 C 0.104716 6 H 0.010562 7 C -0.162165 8 H 0.010251 9 H 0.015278 10 H 0.029262 11 H 0.013268 12 N -0.484392 13 H 0.154558 14 N -0.163434 15 H 0.107135 16 H 0.145807 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.448893 2 C -0.139974 3 C -0.146359 4 C 0.109684 5 C 0.114968 6 H 0.000000 7 C -0.146887 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.329834 13 H 0.000000 14 N 0.089509 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 987.4943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0098 Y= 0.4561 Z= 0.5242 Tot= 0.6949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8357 YY= -40.3981 ZZ= -49.9561 XY= -2.2818 XZ= 0.0002 YZ= -0.8713 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7724 YY= 5.6652 ZZ= -3.8928 XY= -2.2818 XZ= 0.0002 YZ= -0.8713 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.1054 YYY= -2.7712 ZZZ= 1.5931 XYY= -9.1773 XXY= 7.3117 XXZ= -1.8785 XZZ= -9.1177 YZZ= 1.6443 YYZ= 1.0600 XYZ= 1.6445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.1656 YYYY= -302.2864 ZZZZ= -57.7914 XXXY= -26.0386 XXXZ= 19.5718 YYYX= 4.0805 YYYZ= -2.1967 ZZZX= -3.2416 ZZZY= 0.2685 XXYY= -174.3825 XXZZ= -164.9278 YYZZ= -69.2720 XXYZ= -5.1023 YYXZ= -1.5754 ZZXY= -5.2893 N-N= 3.448126779561D+02 E-N=-1.485380596230D+03 KE= 3.396006489034D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.36501 21.95928 2 (A)--O -14.35410 21.96112 3 (A)--O -10.22382 15.88242 4 (A)--O -10.18596 15.87983 5 (A)--O -10.18594 15.87955 6 (A)--O -10.18232 15.88087 7 (A)--O -10.18160 15.88077 8 (A)--O -10.17628 15.88091 9 (A)--O -0.98156 1.88299 10 (A)--O -0.84935 1.58089 11 (A)--O -0.79260 1.78461 12 (A)--O -0.73938 1.59672 13 (A)--O -0.71067 1.71255 14 (A)--O -0.60603 1.44943 15 (A)--O -0.59303 1.55570 16 (A)--O -0.53017 1.18830 17 (A)--O -0.50713 1.36569 18 (A)--O -0.49184 1.43811 19 (A)--O -0.47849 1.41039 20 (A)--O -0.43471 1.30946 21 (A)--O -0.42379 1.52251 22 (A)--O -0.41557 1.22583 23 (A)--O -0.37071 1.04932 24 (A)--O -0.35569 1.42129 25 (A)--O -0.33832 1.40361 26 (A)--O -0.29716 1.32679 27 (A)--O -0.26680 1.78079 28 (A)--O -0.24532 1.12254 29 (A)--O -0.19983 1.46807 30 (A)--V 0.00373 1.33712 31 (A)--V 0.01852 1.49072 32 (A)--V 0.07722 1.15057 33 (A)--V 0.09788 1.04640 34 (A)--V 0.10608 1.10980 35 (A)--V 0.14886 1.23424 36 (A)--V 0.15401 1.13447 37 (A)--V 0.16471 1.11921 38 (A)--V 0.17197 1.67209 39 (A)--V 0.19132 1.33944 40 (A)--V 0.20107 1.56429 41 (A)--V 0.20315 1.77896 42 (A)--V 0.27219 1.96372 43 (A)--V 0.30782 1.51335 44 (A)--V 0.32462 1.71080 45 (A)--V 0.35346 1.82516 46 (A)--V 0.37198 2.02405 47 (A)--V 0.47937 1.64097 48 (A)--V 0.52931 2.12544 49 (A)--V 0.53850 2.39224 50 (A)--V 0.55611 1.64988 51 (A)--V 0.56794 2.10051 52 (A)--V 0.59895 2.42621 53 (A)--V 0.60156 2.22445 54 (A)--V 0.60692 2.26831 55 (A)--V 0.60950 2.14606 56 (A)--V 0.61535 2.17144 57 (A)--V 0.62418 2.07902 58 (A)--V 0.62961 1.98371 59 (A)--V 0.66265 2.24215 60 (A)--V 0.67146 2.24036 61 (A)--V 0.67964 2.38215 62 (A)--V 0.70645 2.58742 63 (A)--V 0.73106 2.30670 64 (A)--V 0.76509 2.20138 65 (A)--V 0.81435 2.55970 66 (A)--V 0.83789 2.62221 67 (A)--V 0.84097 2.72459 68 (A)--V 0.84700 2.70108 69 (A)--V 0.86495 2.62678 70 (A)--V 0.88566 2.63034 71 (A)--V 0.89178 3.00673 72 (A)--V 0.90646 2.99749 73 (A)--V 0.93223 2.65423 74 (A)--V 0.95033 2.55152 75 (A)--V 0.95746 2.75101 76 (A)--V 0.97659 2.51479 77 (A)--V 1.01893 2.52650 78 (A)--V 1.03195 2.40025 79 (A)--V 1.08663 2.26007 80 (A)--V 1.10342 2.19499 81 (A)--V 1.14714 2.33290 82 (A)--V 1.18704 2.38965 83 (A)--V 1.20554 2.41969 84 (A)--V 1.26684 2.40926 85 (A)--V 1.29203 2.51730 86 (A)--V 1.37371 2.53896 87 (A)--V 1.39857 2.47979 88 (A)--V 1.44378 2.59513 89 (A)--V 1.46504 2.57222 90 (A)--V 1.48716 2.66691 91 (A)--V 1.49785 2.67036 92 (A)--V 1.52015 2.69192 93 (A)--V 1.54557 2.65702 94 (A)--V 1.68706 2.91455 95 (A)--V 1.77412 3.01405 96 (A)--V 1.78794 3.14697 97 (A)--V 1.82711 3.03416 98 (A)--V 1.84832 3.20581 99 (A)--V 1.89190 3.14688 100 (A)--V 1.95412 3.40222 101 (A)--V 1.96082 3.34779 102 (A)--V 1.98156 3.48920 103 (A)--V 2.03641 3.49801 104 (A)--V 2.06074 3.60915 105 (A)--V 2.10255 3.40658 106 (A)--V 2.12756 3.51282 107 (A)--V 2.14689 3.37361 108 (A)--V 2.17025 3.53323 109 (A)--V 2.17963 3.68336 110 (A)--V 2.24563 3.56975 111 (A)--V 2.25277 3.47654 112 (A)--V 2.30932 3.67038 113 (A)--V 2.31774 3.56541 114 (A)--V 2.36824 3.69002 115 (A)--V 2.40092 3.78559 116 (A)--V 2.51561 4.02212 117 (A)--V 2.52584 3.87234 118 (A)--V 2.59184 4.03265 119 (A)--V 2.60880 4.27524 120 (A)--V 2.64039 4.14527 121 (A)--V 2.68371 4.13422 122 (A)--V 2.73024 4.42838 123 (A)--V 2.74266 4.52786 124 (A)--V 2.77070 4.47002 125 (A)--V 2.87337 4.67200 126 (A)--V 2.90854 4.63869 127 (A)--V 3.13323 5.02054 128 (A)--V 3.41824 5.24669 129 (A)--V 3.69991 9.78928 130 (A)--V 4.01292 10.34870 131 (A)--V 4.09261 10.18505 132 (A)--V 4.12127 10.19585 133 (A)--V 4.14028 10.19592 134 (A)--V 4.33438 10.14782 135 (A)--V 4.37495 10.12141 136 (A)--V 4.70097 10.41762 Total kinetic energy from orbitals= 3.396006489034D+02 Exact polarizability: 103.201 -0.686 82.367 1.828 -0.705 31.664 Approx polarizability: 160.850 1.748 138.320 5.253 -0.689 47.359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005570 -0.000018616 0.000007771 2 6 0.000008050 0.000039395 -0.000000860 3 6 0.000007942 -0.000010686 -0.000004723 4 6 0.000004626 -0.000029176 0.000000996 5 6 0.000018620 0.000024945 -0.000000312 6 1 -0.000008595 0.000014885 -0.000002311 7 6 -0.000041420 0.000012573 -0.000006148 8 1 -0.000004773 -0.000005875 -0.000004746 9 1 -0.000003313 0.000004183 -0.000005176 10 1 0.000004276 -0.000008366 -0.000003796 11 1 -0.000002587 -0.000004741 0.000002047 12 7 -0.000053084 -0.000017822 0.000002335 13 1 -0.000000658 0.000023203 0.000002984 14 7 0.000027505 0.000014833 -0.000004397 15 1 0.000012116 -0.000020675 0.000001536 16 1 0.000036866 -0.000018059 0.000014800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053084 RMS 0.000016923 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) -0.000019( 17) 0.000008( 33) 2 C 0.000008( 2) 0.000039( 18) -0.000001( 34) 3 C 0.000008( 3) -0.000011( 19) -0.000005( 35) 4 C 0.000005( 4) -0.000029( 20) 0.000001( 36) 5 C 0.000019( 5) 0.000025( 21) 0.000000( 37) 6 H -0.000009( 6) 0.000015( 22) -0.000002( 38) 7 C -0.000041( 7) 0.000013( 23) -0.000006( 39) 8 H -0.000005( 8) -0.000006( 24) -0.000005( 40) 9 H -0.000003( 9) 0.000004( 25) -0.000005( 41) 10 H 0.000004( 10) -0.000008( 26) -0.000004( 42) 11 H -0.000003( 11) -0.000005( 27) 0.000002( 43) 12 N -0.000053( 12) -0.000018( 28) 0.000002( 44) 13 H -0.000001( 13) 0.000023( 29) 0.000003( 45) 14 N 0.000028( 14) 0.000015( 30) -0.000004( 46) 15 H 0.000012( 15) -0.000021( 31) 0.000002( 47) 16 H 0.000037( 16) -0.000018( 32) 0.000015( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000053084 RMS 0.000016923 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8126779561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 344.8126779561 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) = -342.916701327 A.U. after 10 cycles Convg = 0.4922D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36260 -14.34853 -10.22461 -10.18931 -10.18880 Alpha occ. eigenvalues -- -10.18405 -10.18268 -10.17991 -0.97814 -0.85038 Alpha occ. eigenvalues -- -0.79131 -0.74156 -0.71130 -0.60782 -0.59418 Alpha occ. eigenvalues -- -0.53104 -0.50291 -0.48918 -0.47984 -0.43717 Alpha occ. eigenvalues -- -0.42477 -0.41778 -0.37184 -0.35883 -0.34064 Alpha occ. eigenvalues -- -0.29757 -0.26114 -0.24758 -0.19993 Alpha virt. eigenvalues -- 0.00147 0.01661 0.08153 0.09718 0.10734 Alpha virt. eigenvalues -- 0.14600 0.15565 0.16503 0.16981 0.18725 Alpha virt. eigenvalues -- 0.20175 0.20381 0.27026 0.30443 0.32375 Alpha virt. eigenvalues -- 0.35168 0.37137 0.47757 0.52705 0.53660 Alpha virt. eigenvalues -- 0.55427 0.56577 0.59734 0.59924 0.60557 Alpha virt. eigenvalues -- 0.60742 0.61321 0.62087 0.62886 0.66161 Alpha virt. eigenvalues -- 0.67038 0.68190 0.71117 0.73423 0.76452 Alpha virt. eigenvalues -- 0.81673 0.83640 0.83905 0.84387 0.86325 Alpha virt. eigenvalues -- 0.88546 0.89502 0.91095 0.92972 0.94758 Alpha virt. eigenvalues -- 0.96070 0.97682 1.01975 1.03193 1.08570 Alpha virt. eigenvalues -- 1.10126 1.14677 1.18468 1.20559 1.26562 Alpha virt. eigenvalues -- 1.29179 1.37485 1.39795 1.44129 1.46366 Alpha virt. eigenvalues -- 1.48524 1.49500 1.51771 1.54655 1.68926 Alpha virt. eigenvalues -- 1.77443 1.78699 1.82749 1.84742 1.88920 Alpha virt. eigenvalues -- 1.95261 1.96140 1.97927 2.03617 2.05902 Alpha virt. eigenvalues -- 2.10472 2.12672 2.14581 2.16880 2.18112 Alpha virt. eigenvalues -- 2.24605 2.25094 2.30930 2.31544 2.37062 Alpha virt. eigenvalues -- 2.40288 2.51594 2.52762 2.58954 2.60851 Alpha virt. eigenvalues -- 2.64001 2.68297 2.72817 2.74041 2.76918 Alpha virt. eigenvalues -- 2.87194 2.90814 3.13267 3.41606 3.70538 Alpha virt. eigenvalues -- 4.01592 4.09025 4.11900 4.13806 4.33207 Alpha virt. eigenvalues -- 4.37269 4.69898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.599819 0.495123 0.519649 -0.003448 -0.009564 0.003621 2 C 0.495123 5.022072 -0.052061 0.544151 -0.042523 -0.040625 3 C 0.519649 -0.052061 5.019761 -0.043656 0.533578 0.000883 4 C -0.003448 0.544151 -0.043656 4.835910 -0.023130 0.354848 5 C -0.009564 -0.042523 0.533578 -0.023130 4.836984 0.004820 6 H 0.003621 -0.040625 0.000883 0.354848 0.004820 0.614339 7 C -0.036677 -0.042346 -0.042821 0.545631 0.555732 -0.044388 8 H 0.003698 0.000950 -0.040645 0.004749 0.355414 -0.000206 9 H 0.000710 0.004940 0.004960 -0.044998 -0.044327 -0.005690 10 H -0.049255 0.006853 0.340060 0.000235 -0.038189 0.000017 11 H -0.049628 0.350944 0.006115 -0.041251 0.000381 -0.006228 12 N 0.281614 -0.061266 -0.070767 0.004418 0.004544 -0.000108 13 H -0.038741 -0.006271 0.006823 -0.000152 -0.000088 -0.000008 14 N -0.055285 0.005423 -0.009567 -0.000142 0.000544 0.000001 15 H 0.004853 0.001168 0.005482 -0.000028 -0.000127 0.000000 16 H -0.004348 -0.000213 0.003369 0.000004 0.000095 0.000000 7 8 9 10 11 12 1 C -0.036677 0.003698 0.000710 -0.049255 -0.049628 0.281614 2 C -0.042346 0.000950 0.004940 0.006853 0.350944 -0.061266 3 C -0.042821 -0.040645 0.004960 0.340060 0.006115 -0.070767 4 C 0.545631 0.004749 -0.044998 0.000235 -0.041251 0.004418 5 C 0.555732 0.355414 -0.044327 -0.038189 0.000381 0.004544 6 H -0.044388 -0.000206 -0.005690 0.000017 -0.006228 -0.000108 7 C 4.879199 -0.044020 0.357556 0.004880 0.004817 0.000520 8 H -0.044020 0.610331 -0.005782 -0.006057 0.000016 -0.000115 9 H 0.357556 -0.005782 0.622873 -0.000177 -0.000177 0.000004 10 H 0.004880 -0.006057 -0.000177 0.622398 -0.000158 -0.011493 11 H 0.004817 0.000016 -0.000177 -0.000158 0.614139 -0.007594 12 N 0.000520 -0.000115 0.000004 -0.011493 -0.007594 6.916089 13 H 0.000003 0.000003 0.000000 0.000150 0.007377 0.323734 14 N 0.000006 -0.000001 0.000000 0.013849 0.000043 0.265262 15 H -0.000025 0.000007 0.000000 0.003544 0.000041 -0.060149 16 H 0.000001 -0.000002 0.000000 0.002353 0.000000 -0.049640 13 14 15 16 1 C -0.038741 -0.055285 0.004853 -0.004348 2 C -0.006271 0.005423 0.001168 -0.000213 3 C 0.006823 -0.009567 0.005482 0.003369 4 C -0.000152 -0.000142 -0.000028 0.000004 5 C -0.000088 0.000544 -0.000127 0.000095 6 H -0.000008 0.000001 0.000000 0.000000 7 C 0.000003 0.000006 -0.000025 0.000001 8 H 0.000003 -0.000001 0.000007 -0.000002 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000150 0.013849 0.003544 0.002353 11 H 0.007377 0.000043 0.000041 0.000000 12 N 0.323734 0.265262 -0.060149 -0.049640 13 H 0.420404 -0.049198 0.000741 0.005350 14 N -0.049198 6.760815 0.314018 0.325946 15 H 0.000741 0.314018 0.475724 -0.048940 16 H 0.005350 0.325946 -0.048940 0.440486 Mulliken atomic charges: 1 1 C 0.337859 2 C -0.186318 3 C -0.181164 4 C -0.133140 5 C -0.134144 6 H 0.118724 7 C -0.138069 8 H 0.121658 9 H 0.110108 10 H 0.110988 11 H 0.121163 12 N -0.535053 13 H 0.329872 14 N -0.571713 15 H 0.303692 16 H 0.325538 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.337859 2 C -0.065155 3 C -0.070175 4 C -0.014416 5 C -0.012487 6 H 0.000000 7 C -0.027961 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.205181 13 H 0.000000 14 N 0.057516 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.458260 2 C -0.157516 3 C -0.179456 4 C 0.102268 5 C 0.109856 6 H 0.003630 7 C -0.169873 8 H 0.006903 9 H 0.005369 10 H 0.033902 11 H 0.015202 12 N -0.488065 13 H 0.159032 14 N -0.158467 15 H 0.108493 16 H 0.150461 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.458260 2 C -0.142314 3 C -0.145553 4 C 0.105898 5 C 0.116759 6 H 0.000000 7 C -0.164504 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.329033 13 H 0.000000 14 N 0.100488 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 987.7074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5070 Y= 0.4590 Z= 0.5153 Tot= 0.8563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1020 YY= -40.4251 ZZ= -49.9495 XY= -2.3180 XZ= -0.0167 YZ= -0.8675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9431 YY= 5.7338 ZZ= -3.7907 XY= -2.3180 XZ= -0.0167 YZ= -0.8675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.4129 YYY= -2.7941 ZZZ= 1.5811 XYY= -10.0372 XXY= 7.3971 XXZ= -1.9299 XZZ= -9.4497 YZZ= 1.6564 YYZ= 1.0441 XYZ= 1.6452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -975.2566 YYYY= -302.5855 ZZZZ= -57.7659 XXXY= -26.6892 XXXZ= 19.2545 YYYX= 4.0754 YYYZ= -2.1990 ZZZX= -3.2843 ZZZY= 0.2832 XXYY= -175.1825 XXZZ= -165.0245 YYZZ= -69.2734 XXYZ= -5.0630 YYXZ= -1.6038 ZZXY= -5.3386 N-N= 3.448126779561D+02 E-N=-1.485355990165D+03 KE= 3.395995994505D+02 Exact polarizability: 103.837 -0.556 82.350 1.903 -0.701 31.618 Approx polarizability: 162.197 2.116 138.238 5.435 -0.664 47.308 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002368385 -0.000776693 -0.000278152 2 6 0.000786624 -0.000374422 -0.000002884 3 6 0.000551283 0.000679117 -0.000030389 4 6 -0.000366819 0.000058502 -0.000023905 5 6 -0.000390750 -0.000110646 -0.000044468 6 1 0.000071319 -0.000181525 0.000019009 7 6 0.000104513 -0.000052506 -0.000010619 8 1 -0.000077406 0.000124737 -0.000006185 9 1 0.000250677 0.000080920 0.000022209 10 1 0.000017145 -0.000184867 0.000040175 11 1 -0.000052069 0.000110394 0.000000907 12 7 0.001912532 0.000782714 0.000992096 13 1 -0.000232379 -0.000177786 -0.000309248 14 7 0.000812341 0.000656033 -0.000416795 15 1 -0.000403166 -0.000314323 0.000085575 16 1 -0.000615461 -0.000319649 -0.000037326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368385 RMS 0.000573111 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8126779561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 344.8126779561 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) = -342.916686087 A.U. after 10 cycles Convg = 0.4649D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36751 -14.35972 -10.22303 -10.18311 -10.18261 Alpha occ. eigenvalues -- -10.18058 -10.18053 -10.17265 -0.98508 -0.84852 Alpha occ. eigenvalues -- -0.79389 -0.73722 -0.70998 -0.60432 -0.59195 Alpha occ. eigenvalues -- -0.52941 -0.51167 -0.49470 -0.47680 -0.43221 Alpha occ. eigenvalues -- -0.42268 -0.41337 -0.36971 -0.35248 -0.33595 Alpha occ. eigenvalues -- -0.29678 -0.27251 -0.24305 -0.19964 Alpha virt. eigenvalues -- 0.00598 0.02037 0.07205 0.09626 0.10727 Alpha virt. eigenvalues -- 0.14869 0.15195 0.16722 0.17412 0.19277 Alpha virt. eigenvalues -- 0.20214 0.20444 0.27405 0.31114 0.32549 Alpha virt. eigenvalues -- 0.35529 0.37267 0.48115 0.53146 0.54033 Alpha virt. eigenvalues -- 0.55793 0.57005 0.59997 0.60395 0.60826 Alpha virt. eigenvalues -- 0.61154 0.61701 0.62779 0.63084 0.66300 Alpha virt. eigenvalues -- 0.67218 0.67832 0.70171 0.72801 0.76591 Alpha virt. eigenvalues -- 0.81162 0.83737 0.84291 0.85153 0.86728 Alpha virt. eigenvalues -- 0.88533 0.88825 0.90235 0.93490 0.95115 Alpha virt. eigenvalues -- 0.95608 0.97652 1.01833 1.03209 1.08732 Alpha virt. eigenvalues -- 1.10560 1.14765 1.18949 1.20552 1.26801 Alpha virt. eigenvalues -- 1.29230 1.37246 1.39915 1.44628 1.46648 Alpha virt. eigenvalues -- 1.48909 1.50072 1.52260 1.54464 1.68481 Alpha virt. eigenvalues -- 1.77362 1.78886 1.82685 1.84920 1.89460 Alpha virt. eigenvalues -- 1.95464 1.96117 1.98383 2.03661 2.06235 Alpha virt. eigenvalues -- 2.10035 2.12817 2.14790 2.17146 2.17870 Alpha virt. eigenvalues -- 2.24516 2.25458 2.30938 2.32003 2.36580 Alpha virt. eigenvalues -- 2.39898 2.51493 2.52437 2.59412 2.60901 Alpha virt. eigenvalues -- 2.64071 2.68453 2.73230 2.74491 2.77228 Alpha virt. eigenvalues -- 2.87482 2.90895 3.13381 3.42043 3.69439 Alpha virt. eigenvalues -- 4.00985 4.09492 4.12353 4.14255 4.33668 Alpha virt. eigenvalues -- 4.37720 4.70295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.601463 0.499929 0.523208 -0.003879 -0.008982 0.003566 2 C 0.499929 5.020872 -0.051507 0.543458 -0.042950 -0.040412 3 C 0.523208 -0.051507 5.019943 -0.043794 0.533065 0.000895 4 C -0.003879 0.543458 -0.043794 4.830359 -0.023959 0.357446 5 C -0.008982 -0.042950 0.533065 -0.023959 4.834601 0.004674 6 H 0.003566 -0.040412 0.000895 0.357446 0.004674 0.591416 7 C -0.037299 -0.042251 -0.042471 0.546233 0.556528 -0.041114 8 H 0.003725 0.000942 -0.041790 0.004687 0.356745 -0.000198 9 H 0.000739 0.004694 0.004730 -0.041884 -0.042066 -0.005269 10 H -0.051942 0.006828 0.339273 0.000200 -0.038644 0.000017 11 H -0.052362 0.350560 0.006037 -0.039853 0.000361 -0.006131 12 N 0.277417 -0.062154 -0.071598 0.004495 0.004568 -0.000105 13 H -0.037862 -0.006440 0.006851 -0.000170 -0.000090 -0.000008 14 N -0.055350 0.005365 -0.010233 -0.000140 0.000479 0.000001 15 H 0.006006 0.001142 0.005958 -0.000030 -0.000163 0.000000 16 H -0.004159 -0.000218 0.003368 0.000004 0.000089 0.000000 7 8 9 10 11 12 1 C -0.037299 0.003725 0.000739 -0.051942 -0.052362 0.277417 2 C -0.042251 0.000942 0.004694 0.006828 0.350560 -0.062154 3 C -0.042471 -0.041790 0.004730 0.339273 0.006037 -0.071598 4 C 0.546233 0.004687 -0.041884 0.000200 -0.039853 0.004495 5 C 0.556528 0.356745 -0.042066 -0.038644 0.000361 0.004568 6 H -0.041114 -0.000198 -0.005269 0.000017 -0.006131 -0.000105 7 C 4.866953 -0.041222 0.361041 0.005003 0.004870 0.000470 8 H -0.041222 0.599004 -0.005439 -0.006149 0.000016 -0.000113 9 H 0.361041 -0.005439 0.589560 -0.000174 -0.000172 0.000004 10 H 0.005003 -0.006149 -0.000174 0.638974 -0.000165 -0.011921 11 H 0.004870 0.000016 -0.000172 -0.000165 0.620516 -0.007934 12 N 0.000470 -0.000113 0.000004 -0.011921 -0.007934 6.929213 13 H 0.000006 0.000003 0.000000 0.000121 0.007647 0.322575 14 N 0.000008 -0.000002 0.000000 0.013238 0.000043 0.264640 15 H -0.000025 0.000006 0.000000 0.003572 0.000039 -0.060328 16 H 0.000001 -0.000002 0.000000 0.002301 -0.000001 -0.051259 13 14 15 16 1 C -0.037862 -0.055350 0.006006 -0.004159 2 C -0.006440 0.005365 0.001142 -0.000218 3 C 0.006851 -0.010233 0.005958 0.003368 4 C -0.000170 -0.000140 -0.000030 0.000004 5 C -0.000090 0.000479 -0.000163 0.000089 6 H -0.000008 0.000001 0.000000 0.000000 7 C 0.000006 0.000008 -0.000025 0.000001 8 H 0.000003 -0.000002 0.000006 -0.000002 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000121 0.013238 0.003572 0.002301 11 H 0.007647 0.000043 0.000039 -0.000001 12 N 0.322575 0.264640 -0.060328 -0.051259 13 H 0.428117 -0.050015 0.000569 0.005535 14 N -0.050015 6.777451 0.311669 0.325618 15 H 0.000569 0.311669 0.481119 -0.050624 16 H 0.005535 0.325618 -0.050624 0.449923 Mulliken atomic charges: 1 1 C 0.335782 2 C -0.187859 3 C -0.181934 4 C -0.133175 5 C -0.134254 6 H 0.135223 7 C -0.136731 8 H 0.129786 9 H 0.134236 10 H 0.099467 11 H 0.116528 12 N -0.537971 13 H 0.323161 14 N -0.582772 15 H 0.301090 16 H 0.319422 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.335782 2 C -0.071332 3 C -0.082467 4 C 0.002048 5 C -0.004468 6 H 0.000000 7 C -0.002494 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.214809 13 H 0.000000 14 N 0.037740 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.439088 2 C -0.148969 3 C -0.171785 4 C 0.096087 5 C 0.099714 6 H 0.017453 7 C -0.154595 8 H 0.013623 9 H 0.025064 10 H 0.024563 11 H 0.011338 12 N -0.480283 13 H 0.150142 14 N -0.168372 15 H 0.105715 16 H 0.141217 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.439088 2 C -0.137631 3 C -0.147221 4 C 0.113540 5 C 0.113337 6 H 0.000000 7 C -0.129531 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.330142 13 H 0.000000 14 N 0.078559 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 987.2862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4845 Y= 0.4524 Z= 0.5328 Tot= 0.8505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5732 YY= -40.3733 ZZ= -49.9634 XY= -2.2446 XZ= 0.0175 YZ= -0.8749 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6032 YY= 5.5967 ZZ= -3.9934 XY= -2.2446 XZ= 0.0175 YZ= -0.8749 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.7615 YYY= -2.7494 ZZZ= 1.6042 XYY= -8.3212 XXY= 7.2233 XXZ= -1.8289 XZZ= -8.7876 YZZ= 1.6314 YYZ= 1.0753 XYZ= 1.6436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -969.1770 YYYY= -302.0054 ZZZZ= -57.8192 XXXY= -25.3901 XXXZ= 19.8869 YYYX= 4.0914 YYYZ= -2.1939 ZZZX= -3.1979 ZZZY= 0.2538 XXYY= -173.5987 XXZZ= -164.8366 YYZZ= -69.2732 XXYZ= -5.1410 YYXZ= -1.5466 ZZXY= -5.2387 N-N= 3.448126779561D+02 E-N=-1.485404708823D+03 KE= 3.396017276079D+02 Exact polarizability: 102.615 -0.815 82.382 1.750 -0.707 31.713 Approx polarizability: 159.629 1.392 138.408 5.070 -0.711 47.417 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002285668 0.000737742 0.000293122 2 6 -0.000693918 0.000399482 0.000005438 3 6 -0.000534926 -0.000675127 0.000020360 4 6 0.000313143 -0.000121142 0.000023116 5 6 0.000425755 0.000125968 0.000045136 6 1 -0.000041124 0.000201754 -0.000022730 7 6 -0.000119284 0.000134029 -0.000007208 8 1 0.000068095 -0.000120877 -0.000004075 9 1 -0.000205946 -0.000064426 -0.000030710 10 1 -0.000036497 0.000175148 -0.000048525 11 1 0.000038045 -0.000117151 0.000003225 12 7 -0.001988479 -0.000703608 -0.000993219 13 1 0.000255472 0.000192847 0.000315724 14 7 -0.000789655 -0.000688807 0.000413229 15 1 0.000395836 0.000275678 -0.000075489 16 1 0.000627815 0.000248488 0.000062608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285668 RMS 0.000565438 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8126779561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 344.8126779561 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) = -342.916317416 A.U. after 10 cycles Convg = 0.4041D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 72.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36436 -14.35515 -10.22373 -10.18754 -10.18487 Alpha occ. eigenvalues -- -10.18280 -10.18104 -10.17675 -0.98161 -0.84951 Alpha occ. eigenvalues -- -0.79296 -0.73944 -0.71084 -0.60602 -0.59313 Alpha occ. eigenvalues -- -0.53030 -0.50777 -0.49218 -0.47862 -0.43486 Alpha occ. eigenvalues -- -0.42378 -0.41563 -0.37074 -0.35607 -0.33840 Alpha occ. eigenvalues -- -0.29719 -0.26734 -0.24541 -0.19974 Alpha virt. eigenvalues -- 0.00361 0.01840 0.07429 0.10051 0.10655 Alpha virt. eigenvalues -- 0.14854 0.15206 0.16426 0.17203 0.19084 Alpha virt. eigenvalues -- 0.19960 0.20379 0.27206 0.30727 0.32504 Alpha virt. eigenvalues -- 0.35399 0.37143 0.47935 0.52926 0.53841 Alpha virt. eigenvalues -- 0.55601 0.56770 0.59913 0.60140 0.60687 Alpha virt. eigenvalues -- 0.60937 0.61396 0.62461 0.62987 0.66246 Alpha virt. eigenvalues -- 0.67128 0.67940 0.70615 0.73042 0.76530 Alpha virt. eigenvalues -- 0.81357 0.83774 0.84197 0.84671 0.86493 Alpha virt. eigenvalues -- 0.88584 0.89202 0.90620 0.93238 0.94943 Alpha virt. eigenvalues -- 0.95665 0.97631 1.01874 1.03189 1.08649 Alpha virt. eigenvalues -- 1.10322 1.14792 1.18683 1.20527 1.26667 Alpha virt. eigenvalues -- 1.29181 1.37331 1.39842 1.44360 1.46485 Alpha virt. eigenvalues -- 1.48702 1.49763 1.52000 1.54562 1.68686 Alpha virt. eigenvalues -- 1.77404 1.78820 1.82716 1.84844 1.89165 Alpha virt. eigenvalues -- 1.95398 1.96051 1.98140 2.03624 2.06063 Alpha virt. eigenvalues -- 2.10254 2.12732 2.14667 2.17003 2.17939 Alpha virt. eigenvalues -- 2.24559 2.25238 2.30944 2.31765 2.36800 Alpha virt. eigenvalues -- 2.40107 2.51519 2.52590 2.59171 2.60864 Alpha virt. eigenvalues -- 2.64028 2.68362 2.73015 2.74258 2.77053 Alpha virt. eigenvalues -- 2.87328 2.90863 3.13329 3.41813 3.69916 Alpha virt. eigenvalues -- 4.01345 4.09247 4.12116 4.14012 4.33425 Alpha virt. eigenvalues -- 4.37479 4.70088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.598528 0.497110 0.521207 -0.003862 -0.009014 0.003492 2 C 0.497110 5.017294 -0.051603 0.544320 -0.042866 -0.038839 3 C 0.521207 -0.051603 5.023837 -0.043661 0.532802 0.000909 4 C -0.003862 0.544320 -0.043661 4.829997 -0.023460 0.357361 5 C -0.009014 -0.042866 0.532802 -0.023460 4.840076 0.004659 6 H 0.003492 -0.038839 0.000909 0.357361 0.004659 0.590975 7 C -0.036926 -0.042555 -0.042342 0.545521 0.556381 -0.042407 8 H 0.003825 0.000923 -0.042826 0.004826 0.354392 -0.000203 9 H 0.000721 0.004841 0.004871 -0.042693 -0.044475 -0.005409 10 H -0.050758 0.007001 0.337627 0.000178 -0.040093 0.000017 11 H -0.050189 0.352586 0.005928 -0.038913 0.000409 -0.005938 12 N 0.281239 -0.061521 -0.071521 0.004428 0.004560 -0.000105 13 H -0.037478 -0.006164 0.006780 -0.000151 -0.000085 -0.000008 14 N -0.055497 0.005389 -0.010145 -0.000144 0.000516 0.000001 15 H 0.005187 0.001149 0.005932 -0.000029 -0.000148 0.000000 16 H -0.004170 -0.000214 0.003356 0.000004 0.000092 0.000000 7 8 9 10 11 12 1 C -0.036926 0.003825 0.000721 -0.050758 -0.050189 0.281239 2 C -0.042555 0.000923 0.004841 0.007001 0.352586 -0.061521 3 C -0.042342 -0.042826 0.004871 0.337627 0.005928 -0.071521 4 C 0.545521 0.004826 -0.042693 0.000178 -0.038913 0.004428 5 C 0.556381 0.354392 -0.044475 -0.040093 0.000409 0.004560 6 H -0.042407 -0.000203 -0.005409 0.000017 -0.005938 -0.000105 7 C 4.873931 -0.043569 0.359073 0.005044 0.004727 0.000500 8 H -0.043569 0.620082 -0.005758 -0.006341 0.000016 -0.000116 9 H 0.359073 -0.005758 0.609358 -0.000177 -0.000173 0.000004 10 H 0.005044 -0.006341 -0.000177 0.642988 -0.000160 -0.011986 11 H 0.004727 0.000016 -0.000173 -0.000160 0.602135 -0.007507 12 N 0.000500 -0.000116 0.000004 -0.011986 -0.007507 6.919156 13 H 0.000004 0.000003 0.000000 0.000134 0.007273 0.323775 14 N 0.000008 -0.000002 0.000000 0.013807 0.000045 0.265890 15 H -0.000026 0.000007 0.000000 0.003664 0.000040 -0.060333 16 H 0.000001 -0.000002 0.000000 0.002419 0.000000 -0.051056 13 14 15 16 1 C -0.037478 -0.055497 0.005187 -0.004170 2 C -0.006164 0.005389 0.001149 -0.000214 3 C 0.006780 -0.010145 0.005932 0.003356 4 C -0.000151 -0.000144 -0.000029 0.000004 5 C -0.000085 0.000516 -0.000148 0.000092 6 H -0.000008 0.000001 0.000000 0.000000 7 C 0.000004 0.000008 -0.000026 0.000001 8 H 0.000003 -0.000002 0.000007 -0.000002 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000134 0.013807 0.003664 0.002419 11 H 0.007273 0.000045 0.000040 0.000000 12 N 0.323775 0.265890 -0.060333 -0.051056 13 H 0.416938 -0.048999 0.000684 0.005412 14 N -0.048999 6.767260 0.311539 0.325219 15 H 0.000684 0.311539 0.483810 -0.050691 16 H 0.005412 0.325219 -0.050691 0.450594 Mulliken atomic charges: 1 1 C 0.336586 2 C -0.186850 3 C -0.181151 4 C -0.133721 5 C -0.133747 6 H 0.135494 7 C -0.137367 8 H 0.114742 9 H 0.119817 10 H 0.096639 11 H 0.129721 12 N -0.535407 13 H 0.331881 14 N -0.574886 15 H 0.299215 16 H 0.319035 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.336586 2 C -0.057129 3 C -0.084512 4 C 0.001773 5 C -0.019005 6 H 0.000000 7 C -0.017550 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.203526 13 H 0.000000 14 N 0.043364 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.451167 2 C -0.152922 3 C -0.177170 4 C 0.100791 5 C 0.102479 6 H 0.017556 7 C -0.162034 8 H 0.001412 9 H 0.013307 10 H 0.023836 11 H 0.021391 12 N -0.486631 13 H 0.160993 14 N -0.158863 15 H 0.103251 16 H 0.141435 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.451167 2 C -0.131531 3 C -0.153334 4 C 0.118347 5 C 0.103891 6 H 0.000000 7 C -0.148726 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.325637 13 H 0.000000 14 N 0.085823 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 987.5378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0064 Y= 0.0605 Z= 0.5276 Tot= 0.5311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8723 YY= -40.4038 ZZ= -49.9722 XY= -2.4417 XZ= 0.0067 YZ= -0.8738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7895 YY= 5.6790 ZZ= -3.8895 XY= -2.4417 XZ= 0.0067 YZ= -0.8738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2601 YYY= -4.8473 ZZZ= 1.5892 XYY= -9.2211 XXY= 5.9904 XXZ= -1.8598 XZZ= -9.0778 YZZ= 1.4021 YYZ= 1.0921 XYZ= 1.6401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.8656 YYYY= -302.3811 ZZZZ= -57.8459 XXXY= -26.8787 XXXZ= 19.5725 YYYX= 2.7816 YYYZ= -2.1905 ZZZX= -3.2055 ZZZY= 0.2584 XXYY= -174.4858 XXZZ= -165.0535 YYZZ= -69.3080 XXYZ= -5.1597 YYXZ= -1.5574 ZZXY= -5.3472 N-N= 3.448126779561D+02 E-N=-1.485370649505D+03 KE= 3.396001016265D+02 Exact polarizability: 103.333 -0.702 82.340 1.831 -0.692 31.713 Approx polarizability: 161.140 1.667 138.265 5.267 -0.663 47.429 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489538 0.000084002 -0.000073688 2 6 0.000197338 -0.000184943 -0.000002326 3 6 -0.000008485 0.000069340 0.000033071 4 6 -0.000155057 -0.000410896 0.000011877 5 6 0.000228118 -0.000358284 0.000018136 6 1 -0.000166486 0.000092010 -0.000019125 7 6 -0.000152673 0.000544868 -0.000019576 8 1 0.000088132 0.000233162 -0.000007817 9 1 0.000073384 -0.000080258 -0.000003376 10 1 -0.000206567 0.000029682 -0.000016243 11 1 0.000148852 0.000166943 -0.000011591 12 7 0.000150407 0.000065473 0.000383429 13 1 -0.000140342 -0.000151646 -0.000211728 14 7 0.000266231 0.000094660 -0.000112342 15 1 0.000101034 -0.000079075 0.000125950 16 1 0.000065650 -0.000115038 -0.000094652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544868 RMS 0.000185004 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8126779561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 344.8126779561 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) = -342.916995576 A.U. after 10 cycles Convg = 0.4096D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36568 -14.35307 -10.22393 -10.18705 -10.18439 Alpha occ. eigenvalues -- -10.18362 -10.18043 -10.17584 -0.98154 -0.84923 Alpha occ. eigenvalues -- -0.79228 -0.73934 -0.71054 -0.60610 -0.59295 Alpha occ. eigenvalues -- -0.53010 -0.50654 -0.49150 -0.47840 -0.43463 Alpha occ. eigenvalues -- -0.42380 -0.41550 -0.37071 -0.35529 -0.33818 Alpha occ. eigenvalues -- -0.29717 -0.26627 -0.24524 -0.19995 Alpha virt. eigenvalues -- 0.00380 0.01862 0.08006 0.09427 0.10579 Alpha virt. eigenvalues -- 0.14941 0.15580 0.16490 0.17192 0.19059 Alpha virt. eigenvalues -- 0.20152 0.20552 0.27223 0.30837 0.32424 Alpha virt. eigenvalues -- 0.35294 0.37254 0.47937 0.52927 0.53853 Alpha virt. eigenvalues -- 0.55618 0.56817 0.59867 0.60158 0.60687 Alpha virt. eigenvalues -- 0.60958 0.61669 0.62385 0.62960 0.66282 Alpha virt. eigenvalues -- 0.67166 0.67985 0.70676 0.73171 0.76491 Alpha virt. eigenvalues -- 0.81493 0.83568 0.84213 0.84706 0.86514 Alpha virt. eigenvalues -- 0.88550 0.89136 0.90698 0.93226 0.95117 Alpha virt. eigenvalues -- 0.95822 0.97697 1.01918 1.03200 1.08671 Alpha virt. eigenvalues -- 1.10363 1.14635 1.18723 1.20584 1.26700 Alpha virt. eigenvalues -- 1.29224 1.37411 1.39871 1.44392 1.46523 Alpha virt. eigenvalues -- 1.48725 1.49808 1.52032 1.54550 1.68724 Alpha virt. eigenvalues -- 1.77416 1.78766 1.82704 1.84817 1.89213 Alpha virt. eigenvalues -- 1.95425 1.96110 1.98173 2.03654 2.06083 Alpha virt. eigenvalues -- 2.10254 2.12778 2.14708 2.17045 2.17986 Alpha virt. eigenvalues -- 2.24565 2.25315 2.30918 2.31781 2.36845 Alpha virt. eigenvalues -- 2.40076 2.51601 2.52577 2.59193 2.60895 Alpha virt. eigenvalues -- 2.64048 2.68378 2.73031 2.74272 2.77085 Alpha virt. eigenvalues -- 2.87345 2.90844 3.13315 3.41834 3.70064 Alpha virt. eigenvalues -- 4.01238 4.09262 4.12146 4.14041 4.33447 Alpha virt. eigenvalues -- 4.37509 4.70103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.602217 0.498062 0.521629 -0.003443 -0.009495 0.003699 2 C 0.498062 5.025700 -0.051943 0.543347 -0.042651 -0.042260 3 C 0.521629 -0.051943 5.015920 -0.043810 0.533904 0.000869 4 C -0.003443 0.543347 -0.043810 4.836304 -0.023642 0.354928 5 C -0.009495 -0.042651 0.533904 -0.023642 4.831601 0.004834 6 H 0.003699 -0.042260 0.000869 0.354928 0.004834 0.614783 7 C -0.037055 -0.042019 -0.042921 0.546284 0.555907 -0.043037 8 H 0.003602 0.000968 -0.039667 0.004613 0.357567 -0.000201 9 H 0.000731 0.004787 0.004814 -0.044118 -0.041899 -0.005543 10 H -0.050369 0.006683 0.341647 0.000256 -0.036817 0.000017 11 H -0.051771 0.348692 0.006231 -0.042269 0.000331 -0.006429 12 N 0.277967 -0.061923 -0.070854 0.004488 0.004551 -0.000108 13 H -0.039127 -0.006563 0.006893 -0.000171 -0.000093 -0.000008 14 N -0.055108 0.005400 -0.009661 -0.000138 0.000507 0.000001 15 H 0.005635 0.001160 0.005505 -0.000030 -0.000142 0.000000 16 H -0.004332 -0.000216 0.003378 0.000004 0.000091 0.000000 7 8 9 10 11 12 1 C -0.037055 0.003602 0.000731 -0.050369 -0.051771 0.277967 2 C -0.042019 0.000968 0.004787 0.006683 0.348692 -0.061923 3 C -0.042921 -0.039667 0.004814 0.341647 0.006231 -0.070854 4 C 0.546284 0.004613 -0.044118 0.000256 -0.042269 0.004488 5 C 0.555907 0.357567 -0.041899 -0.036817 0.000331 0.004551 6 H -0.043037 -0.000201 -0.005543 0.000017 -0.006429 -0.000108 7 C 4.871952 -0.041666 0.359783 0.004842 0.004965 0.000489 8 H -0.041666 0.589630 -0.005461 -0.005873 0.000016 -0.000112 9 H 0.359783 -0.005461 0.602515 -0.000173 -0.000176 0.000004 10 H 0.004842 -0.005873 -0.000173 0.618491 -0.000162 -0.011435 11 H 0.004965 0.000016 -0.000176 -0.000162 0.632948 -0.008034 12 N 0.000489 -0.000112 0.000004 -0.011435 -0.008034 6.926038 13 H 0.000005 0.000003 0.000000 0.000137 0.007750 0.322513 14 N 0.000006 -0.000002 0.000000 0.013283 0.000040 0.264116 15 H -0.000024 0.000006 0.000000 0.003450 0.000040 -0.060152 16 H 0.000001 -0.000002 0.000000 0.002236 0.000000 -0.049842 13 14 15 16 1 C -0.039127 -0.055108 0.005635 -0.004332 2 C -0.006563 0.005400 0.001160 -0.000216 3 C 0.006893 -0.009661 0.005505 0.003378 4 C -0.000171 -0.000138 -0.000030 0.000004 5 C -0.000093 0.000507 -0.000142 0.000091 6 H -0.000008 0.000001 0.000000 0.000000 7 C 0.000005 0.000006 -0.000024 0.000001 8 H 0.000003 -0.000002 0.000006 -0.000002 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000137 0.013283 0.003450 0.002236 11 H 0.007750 0.000040 0.000040 0.000000 12 N 0.322513 0.264116 -0.060152 -0.049842 13 H 0.431687 -0.050227 0.000632 0.005470 14 N -0.050227 6.770832 0.314208 0.326330 15 H 0.000632 0.314208 0.473005 -0.048858 16 H 0.005470 0.326330 -0.048858 0.439834 Mulliken atomic charges: 1 1 C 0.337160 2 C -0.187222 3 C -0.181934 4 C -0.132603 5 C -0.134553 6 H 0.118457 7 C -0.137512 8 H 0.136579 9 H 0.124737 10 H 0.113787 11 H 0.107829 12 N -0.537706 13 H 0.321099 14 N -0.579589 15 H 0.305565 16 H 0.325906 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.337160 2 C -0.079392 3 C -0.068147 4 C -0.014146 5 C 0.002025 6 H 0.000000 7 C -0.012775 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.216606 13 H 0.000000 14 N 0.051882 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.446607 2 C -0.153481 3 C -0.174011 4 C 0.097300 5 C 0.106908 6 H 0.003542 7 C -0.162103 8 H 0.019027 9 H 0.017279 10 H 0.034638 11 H 0.005086 12 N -0.482101 13 H 0.148064 14 N -0.167920 15 H 0.110991 16 H 0.150174 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.446607 2 C -0.148395 3 C -0.139372 4 C 0.100842 5 C 0.125934 6 H 0.000000 7 C -0.144824 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.334037 13 H 0.000000 14 N 0.093245 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 987.4562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0130 Y= 0.8517 Z= 0.5208 Tot= 0.9984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7992 YY= -40.3988 ZZ= -49.9405 XY= -2.1217 XZ= -0.0061 YZ= -0.8685 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7531 YY= 5.6474 ZZ= -3.8943 XY= -2.1217 XZ= -0.0061 YZ= -0.8685 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9488 YYY= -0.6948 ZZZ= 1.5967 XYY= -9.1369 XXY= 8.6340 XXZ= -1.8971 XZZ= -9.1573 YZZ= 1.8863 YYZ= 1.0276 XYZ= 1.6489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.4663 YYYY= -302.2627 ZZZZ= -57.7385 XXXY= -25.1921 XXXZ= 19.5700 YYYX= 5.3733 YYYZ= -2.2015 ZZZX= -3.2774 ZZZY= 0.2788 XXYY= -174.3024 XXZZ= -164.8045 YYZZ= -69.2405 XXYZ= -5.0435 YYXZ= -1.5932 ZZXY= -5.2307 N-N= 3.448126779561D+02 E-N=-1.485389847189D+03 KE= 3.396012041816D+02 Exact polarizability: 103.075 -0.670 82.397 1.825 -0.717 31.616 Approx polarizability: 160.565 1.827 138.396 5.238 -0.716 47.291 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000448478 -0.000102794 0.000089420 2 6 -0.000132746 0.000225950 0.000001892 3 6 -0.000002002 -0.000093209 -0.000041785 4 6 0.000126017 0.000367314 -0.000011038 5 6 -0.000162680 0.000364670 -0.000015212 6 1 0.000188167 -0.000079792 0.000015202 7 6 0.000119884 -0.000469710 0.000003102 8 1 -0.000095082 -0.000198735 -0.000002519 9 1 -0.000068444 0.000093481 -0.000006967 10 1 0.000191015 -0.000029323 0.000007856 11 1 -0.000166621 -0.000202980 0.000015488 12 7 -0.000246952 0.000001748 -0.000394376 13 1 0.000169739 0.000159511 0.000225411 14 7 -0.000207560 -0.000127806 0.000108573 15 1 -0.000114947 0.000043556 -0.000117512 16 1 -0.000046266 0.000048118 0.000122465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469710 RMS 0.000176554 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8126779561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 344.8126779561 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) = -342.916176218 A.U. after 9 cycles Convg = 0.9106D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.15D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36506 -14.35458 -10.22382 -10.18604 -10.18595 Alpha occ. eigenvalues -- -10.18235 -10.18154 -10.17636 -0.98178 -0.84942 Alpha occ. eigenvalues -- -0.79278 -0.73939 -0.71078 -0.60606 -0.59311 Alpha occ. eigenvalues -- -0.53024 -0.50769 -0.49184 -0.47856 -0.43476 Alpha occ. eigenvalues -- -0.42384 -0.41557 -0.37070 -0.35575 -0.33834 Alpha occ. eigenvalues -- -0.29708 -0.26734 -0.24533 -0.19975 Alpha virt. eigenvalues -- 0.00368 0.01845 0.07718 0.09748 0.10552 Alpha virt. eigenvalues -- 0.14880 0.15312 0.16476 0.17191 0.19111 Alpha virt. eigenvalues -- 0.20116 0.20304 0.27217 0.30778 0.32455 Alpha virt. eigenvalues -- 0.35333 0.37196 0.47936 0.52963 0.53818 Alpha virt. eigenvalues -- 0.55616 0.56796 0.59891 0.60148 0.60680 Alpha virt. eigenvalues -- 0.60951 0.61494 0.62417 0.62976 0.66278 Alpha virt. eigenvalues -- 0.67101 0.67977 0.70551 0.73121 0.76531 Alpha virt. eigenvalues -- 0.81449 0.83804 0.84100 0.84693 0.86495 Alpha virt. eigenvalues -- 0.88532 0.89166 0.90602 0.93205 0.95028 Alpha virt. eigenvalues -- 0.95676 0.97640 1.01900 1.03212 1.08682 Alpha virt. eigenvalues -- 1.10324 1.14722 1.18708 1.20548 1.26691 Alpha virt. eigenvalues -- 1.29202 1.37367 1.39844 1.44381 1.46496 Alpha virt. eigenvalues -- 1.48721 1.49782 1.52014 1.54548 1.68688 Alpha virt. eigenvalues -- 1.77414 1.78791 1.82698 1.84833 1.89187 Alpha virt. eigenvalues -- 1.95411 1.96065 1.98155 2.03638 2.06070 Alpha virt. eigenvalues -- 2.10225 2.12749 2.14682 2.17018 2.17948 Alpha virt. eigenvalues -- 2.24557 2.25273 2.30923 2.31773 2.36801 Alpha virt. eigenvalues -- 2.40083 2.51553 2.52581 2.59183 2.60872 Alpha virt. eigenvalues -- 2.64031 2.68366 2.73022 2.74264 2.77068 Alpha virt. eigenvalues -- 2.87331 2.90856 3.13323 3.41822 3.69948 Alpha virt. eigenvalues -- 4.01292 4.09259 4.12126 4.14026 4.33436 Alpha virt. eigenvalues -- 4.37492 4.70096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.600538 0.497468 0.521123 -0.003707 -0.009203 0.003603 2 C 0.497468 5.021785 -0.052057 0.543846 -0.042740 -0.040594 3 C 0.521123 -0.052057 5.019744 -0.043739 0.533357 0.000886 4 C -0.003707 0.543846 -0.043739 4.833184 -0.023513 0.356170 5 C -0.009203 -0.042740 0.533357 -0.023513 4.835739 0.004755 6 H 0.003603 -0.040594 0.000886 0.356170 0.004755 0.603566 7 C -0.036985 -0.042270 -0.042594 0.545899 0.556072 -0.042832 8 H 0.003716 0.000944 -0.041164 0.004719 0.356135 -0.000202 9 H 0.000721 0.004825 0.004853 -0.043521 -0.043219 -0.005489 10 H -0.050348 0.006813 0.339903 0.000223 -0.038386 0.000017 11 H -0.050785 0.350681 0.006079 -0.040612 0.000370 -0.006188 12 N 0.280091 -0.061669 -0.071176 0.004453 0.004542 -0.000106 13 H -0.038170 -0.006557 0.006896 -0.000163 -0.000090 -0.000008 14 N -0.055149 0.005413 -0.010160 -0.000141 0.000505 0.000001 15 H 0.005352 0.001182 0.005887 -0.000029 -0.000156 0.000000 16 H -0.004093 -0.000220 0.003331 0.000004 0.000091 0.000000 7 8 9 10 11 12 1 C -0.036985 0.003716 0.000721 -0.050348 -0.050785 0.280091 2 C -0.042270 0.000944 0.004825 0.006813 0.350681 -0.061669 3 C -0.042594 -0.041164 0.004853 0.339903 0.006079 -0.071176 4 C 0.545899 0.004719 -0.043521 0.000223 -0.040612 0.004453 5 C 0.556072 0.356135 -0.043219 -0.038386 0.000370 0.004542 6 H -0.042832 -0.000202 -0.005489 0.000017 -0.006188 -0.000106 7 C 4.873193 -0.042664 0.359366 0.004930 0.004842 0.000498 8 H -0.042664 0.604483 -0.005613 -0.006096 0.000016 -0.000114 9 H 0.359366 -0.005613 0.606679 -0.000175 -0.000175 0.000004 10 H 0.004930 -0.006096 -0.000175 0.629292 -0.000162 -0.011680 11 H 0.004842 0.000016 -0.000175 -0.000162 0.617224 -0.007808 12 N 0.000498 -0.000114 0.000004 -0.011680 -0.007808 6.916877 13 H 0.000005 0.000003 0.000000 0.000135 0.007532 0.323151 14 N 0.000007 -0.000002 0.000000 0.013464 0.000042 0.265823 15 H -0.000027 0.000007 0.000000 0.003580 0.000040 -0.061012 16 H 0.000001 -0.000002 0.000000 0.002299 0.000000 -0.049841 13 14 15 16 1 C -0.038170 -0.055149 0.005352 -0.004093 2 C -0.006557 0.005413 0.001182 -0.000220 3 C 0.006896 -0.010160 0.005887 0.003331 4 C -0.000163 -0.000141 -0.000029 0.000004 5 C -0.000090 0.000505 -0.000156 0.000091 6 H -0.000008 0.000001 0.000000 0.000000 7 C 0.000005 0.000007 -0.000027 0.000001 8 H 0.000003 -0.000002 0.000007 -0.000002 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000135 0.013464 0.003580 0.002299 11 H 0.007532 0.000042 0.000040 0.000000 12 N 0.323151 0.265823 -0.061012 -0.049841 13 H 0.426359 -0.049906 0.000660 0.005394 14 N -0.049906 6.771261 0.310751 0.326927 15 H 0.000660 0.310751 0.486799 -0.049972 16 H 0.005394 0.326927 -0.049972 0.439036 Mulliken atomic charges: 1 1 C 0.335829 2 C -0.186851 3 C -0.181168 4 C -0.133072 5 C -0.134258 6 H 0.126422 7 C -0.137442 8 H 0.125833 9 H 0.121743 10 H 0.106190 11 H 0.118905 12 N -0.532034 13 H 0.324757 14 N -0.578837 15 H 0.296938 16 H 0.327045 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.335829 2 C -0.067946 3 C -0.074977 4 C -0.006651 5 C -0.008425 6 H 0.000000 7 C -0.015699 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.207277 13 H 0.000000 14 N 0.045146 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.448981 2 C -0.153195 3 C -0.175819 4 C 0.099113 5 C 0.104942 6 H 0.010121 7 C -0.162364 8 H 0.010369 9 H 0.014865 10 H 0.029798 11 H 0.013307 12 N -0.481636 13 H 0.153058 14 N -0.163907 15 H 0.101553 16 H 0.150814 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.448981 2 C -0.139888 3 C -0.146020 4 C 0.109234 5 C 0.115311 6 H 0.000000 7 C -0.147499 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.328578 13 H 0.000000 14 N 0.088459 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 987.5174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0184 Y= 0.4593 Z= 0.3721 Tot= 0.5914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8539 YY= -40.3989 ZZ= -49.9680 XY= -2.2779 XZ= 0.0418 YZ= -0.8961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7803 YY= 5.6747 ZZ= -3.8944 XY= -2.2779 XZ= 0.0418 YZ= -0.8961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9853 YYY= -2.7259 ZZZ= 1.3762 XYY= -9.1893 XXY= 7.3440 XXZ= -2.4971 XZZ= -9.0989 YZZ= 1.6334 YYZ= 0.8380 XYZ= 1.7077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.3107 YYYY= -302.2808 ZZZZ= -57.8421 XXXY= -26.1091 XXXZ= 20.1193 YYYX= 4.0698 YYYZ= -2.2544 ZZZX= -3.1200 ZZZY= 0.2120 XXYY= -174.4174 XXZZ= -165.0482 YYZZ= -69.2848 XXYZ= -5.3078 YYXZ= -1.5681 ZZXY= -5.2425 N-N= 3.448126779561D+02 E-N=-1.485374484663D+03 KE= 3.396003374482D+02 Exact polarizability: 103.279 -0.683 82.377 1.780 -0.656 31.686 Approx polarizability: 160.998 1.758 138.344 5.218 -0.611 47.395 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216483 -0.000017329 -0.000303920 2 6 0.000039291 -0.000018070 0.000334377 3 6 -0.000041562 0.000053879 0.000365879 4 6 -0.000056699 -0.000010709 0.000168242 5 6 0.000012740 0.000005386 0.000177306 6 1 0.000018682 -0.000000675 -0.000204117 7 6 -0.000038016 0.000041458 0.000292326 8 1 -0.000005383 -0.000005718 -0.000206552 9 1 0.000023541 0.000005741 -0.000232999 10 1 0.000028521 -0.000023765 -0.000226375 11 1 -0.000000584 -0.000007374 -0.000213406 12 7 0.000101099 0.000158908 0.000757659 13 1 -0.000015640 -0.000043606 -0.000471488 14 7 -0.000036208 -0.000202805 0.000012091 15 1 0.000289055 0.000238931 -0.000135073 16 1 -0.000102353 -0.000174250 -0.000113950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757659 RMS 0.000197415 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8126779561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 136 RedAO= T NBF= 136 NBsUse= 136 1.00D-06 NBFU= 136 The nuclear repulsion energy is now 344.8126779561 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) = -342.916955718 A.U. after 9 cycles Convg = 0.8930D-08 -V/T = 2.0098 S**2 = 0.0000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 72.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36497 -14.35364 -10.22382 -10.18596 -10.18586 Alpha occ. eigenvalues -- -10.18228 -10.18167 -10.17621 -0.98135 -0.84929 Alpha occ. eigenvalues -- -0.79244 -0.73937 -0.71057 -0.60601 -0.59296 Alpha occ. eigenvalues -- -0.53011 -0.50658 -0.49185 -0.47843 -0.43467 Alpha occ. eigenvalues -- -0.42374 -0.41557 -0.37072 -0.35564 -0.33831 Alpha occ. eigenvalues -- -0.29725 -0.26626 -0.24532 -0.19992 Alpha virt. eigenvalues -- 0.00376 0.01858 0.07713 0.09826 0.10661 Alpha virt. eigenvalues -- 0.14892 0.15501 0.16467 0.17203 0.19152 Alpha virt. eigenvalues -- 0.20095 0.20330 0.27221 0.30786 0.32468 Alpha virt. eigenvalues -- 0.35358 0.37199 0.47939 0.52885 0.53881 Alpha virt. eigenvalues -- 0.55618 0.56791 0.59893 0.60158 0.60695 Alpha virt. eigenvalues -- 0.60925 0.61583 0.62439 0.62957 0.66251 Alpha virt. eigenvalues -- 0.67190 0.67952 0.70740 0.73091 0.76484 Alpha virt. eigenvalues -- 0.81420 0.83773 0.84095 0.84706 0.86494 Alpha virt. eigenvalues -- 0.88596 0.89191 0.90684 0.93241 0.95038 Alpha virt. eigenvalues -- 0.95823 0.97678 1.01885 1.03179 1.08644 Alpha virt. eigenvalues -- 1.10361 1.14707 1.18701 1.20559 1.26677 Alpha virt. eigenvalues -- 1.29203 1.37375 1.39869 1.44375 1.46512 Alpha virt. eigenvalues -- 1.48712 1.49788 1.52016 1.54565 1.68724 Alpha virt. eigenvalues -- 1.77409 1.78796 1.82724 1.84831 1.89193 Alpha virt. eigenvalues -- 1.95413 1.96098 1.98156 2.03643 2.06077 Alpha virt. eigenvalues -- 2.10283 2.12763 2.14695 2.17031 2.17978 Alpha virt. eigenvalues -- 2.24568 2.25281 2.30941 2.31775 2.36846 Alpha virt. eigenvalues -- 2.40100 2.51568 2.52586 2.59186 2.60886 Alpha virt. eigenvalues -- 2.64046 2.68375 2.73025 2.74267 2.77072 Alpha virt. eigenvalues -- 2.87342 2.90851 3.13323 3.41826 3.70032 Alpha virt. eigenvalues -- 4.01292 4.09263 4.12127 4.14030 4.33438 Alpha virt. eigenvalues -- 4.37497 4.70097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.600177 0.497744 0.521799 -0.003602 -0.009298 0.003585 2 C 0.497744 5.021011 -0.051474 0.543804 -0.042774 -0.040459 3 C 0.521799 -0.051474 5.019825 -0.043736 0.533321 0.000893 4 C -0.003602 0.543804 -0.043736 4.832931 -0.023580 0.356263 5 C -0.009298 -0.042774 0.533321 -0.023580 4.835724 0.004736 6 H 0.003585 -0.040459 0.000893 0.356263 0.004736 0.601917 7 C -0.037003 -0.042305 -0.042674 0.545987 0.556262 -0.042622 8 H 0.003708 0.000948 -0.041283 0.004717 0.356058 -0.000202 9 H 0.000729 0.004803 0.004832 -0.043307 -0.043145 -0.005461 10 H -0.050795 0.006867 0.339531 0.000212 -0.038478 0.000017 11 H -0.051170 0.350838 0.006074 -0.040512 0.000372 -0.006169 12 N 0.279041 -0.061779 -0.071206 0.004464 0.004571 -0.000107 13 H -0.038420 -0.006165 0.006777 -0.000159 -0.000088 -0.000008 14 N -0.055466 0.005375 -0.009641 -0.000141 0.000518 0.000001 15 H 0.005479 0.001129 0.005548 -0.000029 -0.000134 0.000000 16 H -0.004415 -0.000211 0.003406 0.000004 0.000092 0.000000 7 8 9 10 11 12 1 C -0.037003 0.003708 0.000729 -0.050795 -0.051170 0.279041 2 C -0.042305 0.000948 0.004803 0.006867 0.350838 -0.061779 3 C -0.042674 -0.041283 0.004832 0.339531 0.006074 -0.071206 4 C 0.545987 0.004717 -0.043307 0.000212 -0.040512 0.004464 5 C 0.556262 0.356058 -0.043145 -0.038478 0.000372 0.004571 6 H -0.042622 -0.000202 -0.005461 0.000017 -0.006169 -0.000107 7 C 4.872610 -0.042556 0.359505 0.004954 0.004846 0.000491 8 H -0.042556 0.604779 -0.005601 -0.006110 0.000016 -0.000114 9 H 0.359505 -0.005601 0.605190 -0.000175 -0.000175 0.000004 10 H 0.004954 -0.006110 -0.000175 0.631905 -0.000161 -0.011734 11 H 0.004846 0.000016 -0.000175 -0.000161 0.617399 -0.007721 12 N 0.000491 -0.000114 0.000004 -0.011734 -0.007721 6.928306 13 H 0.000004 0.000003 0.000000 0.000136 0.007483 0.323221 14 N 0.000007 -0.000002 0.000000 0.013623 0.000044 0.264223 15 H -0.000024 0.000006 0.000000 0.003528 0.000040 -0.059490 16 H 0.000001 -0.000002 0.000000 0.002354 0.000000 -0.051051 13 14 15 16 1 C -0.038420 -0.055466 0.005479 -0.004415 2 C -0.006165 0.005375 0.001129 -0.000211 3 C 0.006777 -0.009641 0.005548 0.003406 4 C -0.000159 -0.000141 -0.000029 0.000004 5 C -0.000088 0.000518 -0.000134 0.000092 6 H -0.000008 0.000001 0.000000 0.000000 7 C 0.000004 0.000007 -0.000024 0.000001 8 H 0.000003 -0.000002 0.000006 -0.000002 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000136 0.013623 0.003528 0.002354 11 H 0.007483 0.000044 0.000040 0.000000 12 N 0.323221 0.264223 -0.059490 -0.051051 13 H 0.422115 -0.049311 0.000654 0.005489 14 N -0.049311 6.766848 0.314936 0.324600 15 H 0.000654 0.314936 0.470125 -0.049571 16 H 0.005489 0.324600 -0.049571 0.451423 Mulliken atomic charges: 1 1 C 0.337907 2 C -0.187353 3 C -0.181992 4 C -0.133316 5 C -0.134157 6 H 0.127616 7 C -0.137482 8 H 0.125635 9 H 0.122801 10 H 0.104327 11 H 0.118796 12 N -0.541120 13 H 0.328268 14 N -0.575614 15 H 0.307803 16 H 0.317881 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.337907 2 C -0.068557 3 C -0.077666 4 C -0.005701 5 C -0.008522 6 H 0.000000 7 C -0.014681 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.212852 13 H 0.000000 14 N 0.050071 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.448791 2 C -0.153280 3 C -0.175393 4 C 0.099037 5 C 0.104446 6 H 0.011036 7 C -0.161947 8 H 0.010173 9 H 0.015710 10 H 0.028706 11 H 0.013257 12 N -0.487228 13 H 0.156087 14 N -0.162815 15 H 0.112637 16 H 0.140781 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.448791 2 C -0.140023 3 C -0.146686 4 C 0.110073 5 C 0.114619 6 H 0.000000 7 C -0.146236 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 N -0.331140 13 H 0.000000 14 N 0.090602 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 987.4721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= 0.4526 Z= 0.6763 Tot= 0.8137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8176 YY= -40.3974 ZZ= -49.9450 XY= -2.2850 XZ= -0.0411 YZ= -0.8466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7643 YY= 5.6559 ZZ= -3.8916 XY= -2.2850 XZ= -0.0411 YZ= -0.8466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.2276 YYY= -2.8173 ZZZ= 1.8095 XYY= -9.1638 XXY= 7.2776 XXZ= -1.2601 XZZ= -9.1355 YZZ= 1.6545 YYZ= 1.2818 XYZ= 1.5816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.0223 YYYY= -302.2918 ZZZZ= -57.7436 XXXY= -25.9625 XXXZ= 19.0247 YYYX= 4.0935 YYYZ= -2.1394 ZZZX= -3.3622 ZZZY= 0.3244 XXYY= -174.3503 XXZZ= -164.8118 YYZZ= -69.2606 XXYZ= -4.8974 YYXZ= -1.5821 ZZXY= -5.3345 N-N= 3.448126779561D+02 E-N=-1.485386499714D+03 KE= 3.396009264654D+02 Exact polarizability: 103.127 -0.689 82.352 1.875 -0.753 31.643 Approx polarizability: 160.706 1.736 138.298 5.286 -0.767 47.326 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179489 0.000000745 0.000317708 2 6 0.000029949 0.000057118 -0.000333309 3 6 0.000035457 -0.000078979 -0.000376337 4 6 0.000019397 -0.000035677 -0.000166226 5 6 0.000049841 0.000000693 -0.000174535 6 1 -0.000006804 0.000032104 0.000199901 7 6 0.000002540 0.000037014 -0.000307999 8 1 -0.000008801 0.000005966 0.000196101 9 1 -0.000019710 0.000004767 0.000223025 10 1 -0.000035644 0.000006573 0.000217747 11 1 -0.000010589 0.000003863 0.000216800 12 7 -0.000197937 -0.000101272 -0.000769335 13 1 0.000048558 0.000075553 0.000482129 14 7 0.000091013 0.000163080 -0.000016615 15 1 -0.000299933 -0.000275046 0.000157861 16 1 0.000123176 0.000103498 0.000133084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769335 RMS 0.000200661 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.0884172099D-03 Isotropic polarizability= 72.41 Bohr**3. 1 2 3 1 0.103210D+03 2 -0.685352D+00 0.823661D+02 3 0.182792D+01 -0.704260D+00 0.316642D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.9371773358D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 20 D= 2.1019302191D-03 Max difference in off-diagonal hyperpolarizabilities= 2.6772759283D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.323317D+03 K= 2 block: 1 2 1 0.683820D+02 2 -0.853770D+01 -0.149848D+02 K= 3 block: 1 2 3 1 0.402855D+02 2 0.138896D+01 0.662947D+01 3 -0.251000D+02 0.255124D+02 0.112839D+02 Full mass-weighted force constant matrix: Low frequencies --- -3.3748 -0.0006 -0.0006 0.0005 11.7482 17.4184 Low frequencies --- 108.2688 207.2592 256.9366 Diagonal vibrational polarizability: 23.4938583 3.1189448 15.9284212 Diagonal vibrational hyperpolarizability: -140.0385173 -2.8964079 48.9945437 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 -- 108.2604 207.2588 256.9360 Red. masses -- 3.4234 2.9774 3.2684 Frc consts -- 0.0236 0.0754 0.1271 IR Inten -- 1.7892 0.9060 4.5836 Raman Activ -- 1.9679 3.2900 1.7709 Depolar (P) -- 0.7471 0.6709 0.5841 Depolar (U) -- 0.8552 0.8031 0.7374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.14 0.00 0.08 0.09 0.00 0.14 -0.04 2 6 -0.02 0.01 -0.01 -0.04 0.05 0.18 -0.04 0.08 -0.11 3 6 0.01 0.01 -0.18 0.05 0.06 0.13 0.09 0.11 -0.10 4 6 -0.02 0.00 0.13 -0.02 -0.02 0.01 -0.03 -0.04 -0.01 5 6 0.00 0.00 -0.05 0.07 0.00 -0.03 0.13 -0.01 0.00 6 1 -0.04 0.00 0.25 -0.05 -0.05 0.01 -0.10 -0.10 -0.01 7 6 -0.01 0.00 0.12 0.04 -0.04 -0.16 0.06 -0.07 0.10 8 1 0.02 0.00 -0.07 0.12 -0.02 -0.08 0.21 -0.03 0.01 9 1 -0.02 -0.01 0.24 0.06 -0.09 -0.34 0.07 -0.13 0.23 10 1 0.02 0.01 -0.29 0.07 0.09 0.18 0.15 0.17 -0.13 11 1 -0.03 0.01 0.03 -0.08 0.06 0.27 -0.12 0.11 -0.17 12 7 -0.01 0.04 -0.19 0.03 0.06 -0.15 0.02 0.00 0.14 13 1 0.04 -0.03 -0.34 0.04 -0.06 -0.49 0.20 -0.01 0.23 14 7 0.05 -0.06 0.26 -0.11 -0.14 -0.03 -0.17 -0.17 0.01 15 1 0.24 -0.24 0.32 -0.30 -0.37 0.21 -0.27 0.09 -0.15 16 1 -0.14 0.13 0.46 -0.04 0.10 0.15 -0.42 -0.40 -0.13 4 5 6 A A A Frequencies -- 365.8694 422.2153 448.1864 Red. masses -- 1.4181 3.1207 3.5738 Frc consts -- 0.1118 0.3278 0.4230 IR Inten -- 15.6861 0.5688 7.0693 Raman Activ -- 1.1135 0.7121 9.0984 Depolar (P) -- 0.6792 0.4267 0.4197 Depolar (U) -- 0.8090 0.5982 0.5913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.03 -0.02 -0.04 -0.11 0.00 2 6 -0.03 0.02 0.07 -0.01 0.01 -0.20 0.12 -0.03 -0.03 3 6 -0.01 0.02 0.04 -0.02 0.03 0.23 0.06 -0.15 0.05 4 6 -0.02 -0.01 -0.01 -0.04 -0.01 0.22 0.14 0.07 0.04 5 6 0.00 0.00 0.06 0.01 0.00 -0.19 0.05 -0.04 -0.03 6 1 -0.03 -0.02 -0.03 -0.06 -0.01 0.46 0.14 0.07 0.07 7 6 -0.01 -0.01 -0.06 -0.02 -0.01 -0.02 0.16 0.06 0.00 8 1 0.02 0.00 0.12 0.04 -0.01 -0.42 -0.08 0.00 -0.10 9 1 -0.01 -0.03 -0.13 -0.02 -0.03 -0.06 0.15 0.12 -0.01 10 1 0.01 0.04 0.02 -0.03 0.05 0.44 0.06 -0.14 0.05 11 1 -0.05 0.03 0.13 -0.04 0.02 -0.40 0.28 -0.09 -0.06 12 7 0.00 -0.04 -0.09 0.02 -0.03 -0.02 -0.16 0.09 -0.06 13 1 0.11 0.04 0.22 0.07 0.01 0.14 -0.25 0.07 -0.16 14 7 0.06 -0.01 0.05 0.05 -0.01 0.00 -0.23 0.08 0.06 15 1 0.42 0.39 -0.38 0.13 0.06 -0.08 -0.06 0.32 -0.18 16 1 -0.45 -0.39 -0.16 -0.03 -0.08 -0.04 -0.57 -0.15 -0.06 7 8 9 A A A Frequencies -- 522.7497 547.3576 632.6366 Red. masses -- 2.4194 2.4315 6.4146 Frc consts -- 0.3895 0.4292 1.5126 IR Inten -- 43.1031 104.0958 0.1215 Raman Activ -- 0.9131 3.6006 4.3380 Depolar (P) -- 0.6084 0.6771 0.7472 Depolar (U) -- 0.7565 0.8075 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.23 0.08 -0.03 -0.12 -0.01 0.13 -0.01 2 6 0.00 -0.06 0.01 0.02 -0.10 -0.03 0.20 0.23 0.01 3 6 -0.02 0.01 0.03 -0.02 0.00 -0.02 -0.28 0.15 -0.01 4 6 -0.01 -0.03 -0.10 -0.01 -0.04 0.06 0.31 -0.19 0.02 5 6 -0.03 0.02 -0.12 -0.07 0.03 0.05 -0.21 -0.29 -0.01 6 1 0.05 0.00 -0.38 0.06 0.03 0.27 0.21 -0.28 0.01 7 6 -0.08 0.00 0.15 -0.09 -0.01 -0.09 0.01 -0.13 0.01 8 1 0.01 0.01 -0.42 -0.05 0.02 0.21 -0.05 -0.34 -0.01 9 1 -0.08 0.00 0.15 -0.10 0.01 -0.06 -0.08 0.30 -0.01 10 1 -0.05 -0.05 -0.30 -0.11 -0.08 0.12 -0.16 0.25 -0.02 11 1 -0.02 -0.05 -0.28 -0.02 -0.09 0.19 0.04 0.28 0.00 12 7 0.08 0.08 -0.04 0.12 0.16 0.13 0.01 0.04 -0.01 13 1 -0.01 -0.03 -0.40 -0.02 -0.09 -0.68 0.02 0.03 -0.03 14 7 0.03 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.03 0.01 15 1 0.11 0.16 -0.16 -0.14 0.18 -0.09 -0.03 0.03 0.01 16 1 -0.28 -0.18 -0.07 -0.30 -0.20 -0.10 -0.04 0.03 0.01 10 11 12 A A A Frequencies -- 664.3795 708.0832 765.5981 Red. masses -- 2.1245 2.1249 1.6824 Frc consts -- 0.5525 0.6277 0.5810 IR Inten -- 103.8825 18.4568 45.1200 Raman Activ -- 4.7943 0.4190 1.0471 Depolar (P) -- 0.6908 0.7487 0.6813 Depolar (U) -- 0.8171 0.8563 0.8104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 -0.02 -0.02 0.00 0.13 0.01 0.00 -0.19 2 6 -0.06 0.13 0.00 0.00 0.02 -0.09 0.00 -0.01 0.08 3 6 -0.01 -0.03 0.02 0.00 0.00 -0.09 0.00 0.00 0.07 4 6 -0.05 0.09 -0.03 -0.02 0.01 0.16 0.00 0.00 0.01 5 6 0.02 -0.09 -0.02 -0.01 -0.01 0.16 0.00 0.00 0.02 6 1 -0.18 -0.03 0.00 -0.02 -0.01 -0.09 0.04 -0.01 -0.47 7 6 0.12 0.01 0.03 0.02 0.00 -0.12 -0.01 0.00 0.11 8 1 -0.06 -0.06 -0.05 0.00 -0.01 -0.08 0.02 -0.01 -0.47 9 1 0.12 0.00 0.06 0.04 -0.01 -0.53 0.03 -0.01 -0.67 10 1 0.11 0.08 -0.01 0.04 -0.01 -0.54 0.00 -0.01 -0.10 11 1 0.01 0.11 0.11 0.02 0.01 -0.54 0.01 -0.01 -0.12 12 7 -0.02 -0.05 0.09 0.00 -0.01 0.00 0.00 0.01 0.04 13 1 -0.20 -0.30 -0.76 -0.04 -0.03 -0.10 0.03 0.00 0.03 14 7 0.11 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.22 0.06 -0.13 0.05 -0.01 -0.01 -0.06 -0.02 0.04 16 1 0.05 -0.12 -0.09 0.02 0.00 0.00 0.01 0.02 0.01 13 14 15 A A A Frequencies -- 827.5210 842.7677 880.6322 Red. masses -- 1.4415 2.1229 1.4779 Frc consts -- 0.5816 0.8884 0.6753 IR Inten -- 10.2921 23.0055 5.4245 Raman Activ -- 8.2397 15.6261 1.9159 Depolar (P) -- 0.3770 0.2310 0.7424 Depolar (U) -- 0.5476 0.3753 0.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.10 2 6 0.03 -0.03 -0.09 0.05 -0.05 0.06 0.00 -0.01 0.10 3 6 0.00 0.06 0.08 0.01 0.13 -0.05 -0.01 0.00 0.11 4 6 0.04 -0.04 -0.05 0.07 -0.09 0.04 0.00 0.00 0.00 5 6 0.03 0.06 0.05 0.07 0.14 -0.04 0.00 0.00 -0.01 6 1 0.06 0.00 0.34 0.18 -0.02 -0.22 0.00 0.00 -0.01 7 6 -0.03 -0.01 0.00 -0.07 -0.02 0.00 0.01 0.00 -0.10 8 1 0.13 0.03 -0.34 0.23 0.09 0.24 0.00 0.00 0.02 9 1 -0.03 -0.03 -0.02 -0.06 -0.05 0.00 -0.03 0.01 0.59 10 1 0.04 0.05 -0.57 0.01 0.17 0.35 0.03 -0.02 -0.57 11 1 -0.02 -0.01 0.57 0.03 -0.05 -0.35 0.03 -0.02 -0.52 12 7 -0.04 -0.05 0.01 -0.10 -0.11 0.02 0.00 0.00 0.02 13 1 -0.08 -0.08 -0.10 -0.25 -0.23 -0.42 0.02 0.00 0.01 14 7 -0.03 0.01 0.01 -0.04 0.03 0.02 -0.01 0.00 0.00 15 1 0.12 0.02 -0.05 0.27 0.08 -0.14 -0.01 -0.02 0.02 16 1 0.13 0.04 -0.01 0.18 0.02 -0.05 0.03 0.03 0.01 16 17 18 A A A Frequencies -- 951.1655 959.8918 979.0905 Red. masses -- 1.3406 1.9161 1.2277 Frc consts -- 0.7146 1.0402 0.6934 IR Inten -- 4.9972 84.3767 0.9484 Raman Activ -- 0.4896 1.0482 0.5376 Depolar (P) -- 0.7488 0.7419 0.6900 Depolar (U) -- 0.8564 0.8518 0.8165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 0.01 -0.01 -0.01 0.00 0.01 2 6 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 0.00 0.03 3 6 -0.01 0.00 0.06 0.00 -0.02 -0.01 0.00 0.00 0.03 4 6 -0.02 0.01 0.10 -0.06 0.05 -0.04 0.01 -0.01 -0.08 5 6 0.00 -0.02 -0.10 -0.03 -0.07 0.01 0.01 0.00 -0.08 6 1 0.01 -0.01 -0.59 -0.09 0.04 0.20 -0.02 0.01 0.54 7 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.08 8 1 -0.04 0.00 0.59 -0.07 -0.06 -0.07 -0.02 0.02 0.54 9 1 0.01 0.00 -0.04 0.01 0.01 -0.07 0.03 -0.01 -0.50 10 1 0.03 0.00 -0.33 0.06 0.05 0.10 0.01 -0.01 -0.27 11 1 -0.01 0.00 0.36 0.01 -0.01 -0.14 0.01 -0.01 -0.26 12 7 0.02 0.00 0.00 0.13 -0.02 -0.01 -0.01 0.00 0.01 13 1 0.03 0.00 0.01 0.15 -0.04 -0.09 -0.02 0.00 0.01 14 7 -0.03 0.00 0.01 -0.18 0.02 0.05 0.02 0.00 -0.01 15 1 0.08 0.03 -0.05 0.49 0.21 -0.30 -0.04 -0.02 0.03 16 1 0.11 0.03 0.00 0.63 0.14 -0.05 -0.05 -0.01 0.01 19 20 21 A A A Frequencies -- 1008.6128 1058.2916 1109.7164 Red. masses -- 5.5849 2.1196 1.6521 Frc consts -- 3.3474 1.3987 1.1987 IR Inten -- 2.6711 0.2587 5.4883 Raman Activ -- 22.0302 14.8848 1.4972 Depolar (P) -- 0.1111 0.1061 0.7482 Depolar (U) -- 0.2000 0.1918 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.05 0.00 2 6 0.07 0.38 0.00 0.07 -0.01 0.01 -0.08 -0.07 0.00 3 6 0.23 -0.30 0.03 0.06 0.06 0.00 0.11 -0.03 0.01 4 6 0.05 -0.08 0.00 -0.05 0.17 -0.01 0.07 -0.05 0.01 5 6 0.01 0.10 -0.01 0.02 -0.16 0.00 -0.03 -0.06 0.00 6 1 -0.03 -0.13 0.01 0.22 0.42 0.01 0.27 0.11 0.01 7 6 -0.31 -0.08 -0.01 -0.17 -0.05 -0.01 -0.03 0.09 0.00 8 1 -0.07 0.11 0.02 0.39 -0.28 0.03 -0.21 -0.01 -0.01 9 1 -0.32 -0.08 -0.02 -0.18 -0.09 -0.01 -0.14 0.57 -0.02 10 1 0.08 -0.44 -0.03 0.31 0.27 0.00 0.46 0.28 0.02 11 1 -0.08 0.44 -0.04 0.43 -0.12 0.02 -0.38 0.01 -0.01 12 7 0.01 -0.01 0.01 -0.03 -0.01 0.00 -0.03 0.04 0.01 13 1 0.02 -0.06 -0.11 -0.05 0.00 0.01 0.05 0.02 0.03 14 7 -0.03 0.01 0.01 0.02 0.00 -0.01 0.02 -0.05 -0.01 15 1 0.04 0.06 -0.05 -0.09 -0.04 0.05 0.12 -0.03 -0.06 16 1 0.09 0.00 -0.03 -0.12 -0.02 0.01 0.11 -0.01 0.00 22 23 24 A A A Frequencies -- 1189.5321 1191.0573 1213.0180 Red. masses -- 2.0684 1.1319 1.1672 Frc consts -- 1.7244 0.9461 1.0119 IR Inten -- 11.1724 3.8008 17.1834 Raman Activ -- 2.6464 4.9217 5.3042 Depolar (P) -- 0.4546 0.7500 0.6277 Depolar (U) -- 0.6250 0.8571 0.7712 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.01 0.00 2 6 -0.05 0.01 0.00 0.02 -0.01 0.00 -0.05 0.00 0.00 3 6 0.04 0.03 0.01 -0.01 -0.01 0.00 -0.05 -0.03 0.00 4 6 -0.03 0.02 0.00 -0.03 -0.03 0.00 0.03 0.03 0.00 5 6 -0.01 -0.06 0.00 0.05 0.00 0.00 0.05 -0.02 0.00 6 1 -0.11 -0.05 -0.01 -0.37 -0.33 -0.01 0.37 0.33 0.01 7 6 0.01 0.04 0.00 -0.02 0.05 0.00 0.01 0.00 0.00 8 1 0.18 -0.12 0.02 0.46 -0.13 0.02 0.48 -0.15 0.03 9 1 -0.09 0.46 -0.02 -0.13 0.57 -0.02 0.01 -0.01 0.00 10 1 -0.05 -0.06 -0.03 -0.14 -0.13 0.00 -0.39 -0.34 0.00 11 1 -0.44 0.14 -0.03 0.32 -0.10 0.02 -0.41 0.12 -0.02 12 7 0.06 -0.18 -0.02 -0.01 0.04 0.01 -0.02 0.03 0.01 13 1 -0.13 -0.19 -0.18 0.03 0.04 0.03 0.00 0.03 0.01 14 7 -0.04 0.14 0.03 0.01 -0.03 -0.01 0.00 -0.03 0.00 15 1 -0.40 0.04 0.20 0.09 -0.01 -0.04 0.12 0.01 -0.06 16 1 -0.35 -0.02 -0.02 0.07 0.01 0.01 0.11 0.01 0.00 25 26 27 A A A Frequencies -- 1313.6195 1341.9524 1348.8764 Red. masses -- 2.2349 1.4630 1.9000 Frc consts -- 2.2722 1.5522 2.0368 IR Inten -- 42.1917 20.4195 35.1163 Raman Activ -- 4.3788 6.6842 6.2736 Depolar (P) -- 0.1792 0.7467 0.2277 Depolar (U) -- 0.3039 0.8550 0.3710 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.05 0.01 -0.04 0.09 0.00 0.09 0.19 0.00 2 6 0.03 0.02 0.00 0.04 -0.02 0.00 0.03 -0.03 0.00 3 6 0.06 0.07 0.00 -0.03 -0.04 0.00 0.05 0.01 0.00 4 6 -0.02 0.07 0.00 -0.04 -0.05 0.00 -0.07 -0.03 0.00 5 6 -0.07 -0.03 0.00 0.06 -0.02 0.00 0.04 -0.08 0.00 6 1 -0.31 -0.18 -0.01 0.12 0.10 0.01 0.13 0.15 0.00 7 6 0.01 -0.03 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 8 1 -0.11 -0.03 0.00 -0.12 0.03 -0.01 -0.49 0.08 -0.02 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 0.14 -0.01 10 1 -0.05 -0.03 0.01 -0.06 -0.07 0.02 -0.41 -0.41 -0.02 11 1 -0.33 0.14 -0.02 0.09 -0.03 0.01 0.29 -0.11 0.01 12 7 -0.13 0.05 0.04 0.06 -0.04 0.05 -0.12 -0.03 -0.01 13 1 -0.48 0.15 0.06 -0.01 -0.03 0.01 0.10 -0.14 -0.14 14 7 0.01 -0.09 -0.05 -0.04 0.04 -0.07 0.03 0.00 0.02 15 1 0.49 -0.19 -0.15 0.48 -0.37 0.00 -0.13 0.11 0.00 16 1 -0.09 0.19 0.17 -0.55 0.37 0.30 0.22 -0.16 -0.14 28 29 30 A A A Frequencies -- 1374.9443 1478.0651 1543.2056 Red. masses -- 2.4832 1.6505 1.5842 Frc consts -- 2.7658 2.1245 2.2229 IR Inten -- 10.7943 1.9712 4.9464 Raman Activ -- 4.5630 2.0991 2.5385 Depolar (P) -- 0.3583 0.6810 0.5574 Depolar (U) -- 0.5276 0.8102 0.7158 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 -0.01 0.07 0.01 0.01 -0.08 0.01 2 6 0.19 -0.05 0.01 -0.04 -0.06 0.00 0.09 0.00 0.00 3 6 -0.12 -0.11 -0.01 0.09 -0.01 0.00 -0.06 0.01 0.00 4 6 -0.08 -0.05 0.00 0.11 0.06 0.00 -0.05 0.05 0.00 5 6 0.08 -0.04 0.01 -0.13 -0.01 -0.01 0.07 0.04 0.00 6 1 -0.24 -0.18 -0.01 -0.25 -0.28 -0.01 -0.05 0.08 0.00 7 6 -0.05 0.19 -0.01 -0.01 0.05 0.00 0.01 -0.12 0.00 8 1 0.17 -0.07 0.01 0.27 -0.15 0.02 -0.19 0.13 -0.01 9 1 0.09 -0.44 0.01 0.08 -0.40 0.01 -0.10 0.35 -0.01 10 1 0.32 0.28 0.01 -0.05 -0.14 0.00 0.04 0.12 0.01 11 1 -0.50 0.17 -0.03 -0.02 -0.08 0.00 -0.28 0.12 -0.02 12 7 -0.06 0.01 -0.01 -0.06 -0.02 0.02 -0.06 0.03 0.01 13 1 -0.03 -0.01 -0.05 0.64 -0.24 -0.11 0.75 -0.22 -0.07 14 7 0.02 -0.01 0.02 0.00 0.04 -0.02 0.00 0.03 -0.02 15 1 -0.17 0.10 0.02 0.12 -0.12 0.03 0.10 -0.12 0.04 16 1 0.13 -0.12 -0.09 -0.08 0.02 -0.01 -0.06 0.00 -0.02 31 32 33 A A A Frequencies -- 1547.7654 1647.1864 1667.6745 Red. masses -- 2.3169 4.8594 5.4405 Frc consts -- 3.2701 7.7682 8.9148 IR Inten -- 72.6306 3.4981 88.4478 Raman Activ -- 0.2587 4.1227 43.4262 Depolar (P) -- 0.3643 0.7275 0.5882 Depolar (U) -- 0.5341 0.8423 0.7407 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.01 -0.05 0.32 -0.01 -0.21 -0.05 -0.01 2 6 -0.07 0.08 -0.01 0.09 -0.15 0.01 0.31 -0.01 0.02 3 6 -0.06 -0.10 0.00 -0.04 -0.20 0.00 0.25 0.13 0.01 4 6 -0.10 -0.12 0.00 0.03 0.18 0.00 -0.26 -0.13 -0.01 5 6 -0.12 0.08 -0.01 -0.12 0.17 -0.01 -0.28 0.03 -0.02 6 1 0.38 0.29 0.01 -0.21 -0.02 -0.01 0.20 0.30 0.00 7 6 0.11 0.01 0.01 0.07 -0.30 0.01 0.14 0.01 0.01 8 1 0.42 -0.08 0.02 0.25 0.07 0.01 0.30 -0.16 0.02 9 1 0.11 0.07 0.01 -0.07 0.37 -0.01 0.14 0.06 0.01 10 1 0.38 0.27 0.01 0.27 0.07 0.00 -0.21 -0.29 0.00 11 1 0.40 -0.05 0.02 -0.19 -0.06 -0.01 -0.34 0.20 -0.02 12 7 -0.07 0.00 0.01 0.03 -0.05 0.00 0.04 0.01 -0.01 13 1 0.22 -0.11 -0.07 -0.50 0.09 -0.01 -0.03 0.06 0.07 14 7 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 15 1 0.06 -0.03 -0.01 -0.07 0.09 -0.02 0.01 -0.09 0.06 16 1 -0.03 0.02 0.01 0.01 0.03 0.04 0.03 -0.11 -0.09 34 35 36 A A A Frequencies -- 1728.2092 3170.4144 3181.9900 Red. masses -- 1.0689 1.0866 1.0863 Frc consts -- 1.8810 6.4352 6.4801 IR Inten -- 21.5097 12.9656 1.5690 Raman Activ -- 9.8899 49.4212 93.8698 Depolar (P) -- 0.5710 0.5344 0.5636 Depolar (U) -- 0.7269 0.6966 0.7209 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.02 -0.07 0.00 0.01 0.02 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 4 6 0.01 0.00 0.00 -0.02 0.03 0.00 -0.01 0.01 0.00 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.07 0.00 6 1 0.00 -0.01 0.00 0.28 -0.32 0.02 0.09 -0.10 0.01 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.00 8 1 0.00 0.01 0.00 0.03 0.11 0.00 0.24 0.77 0.00 9 1 0.00 0.00 0.00 -0.13 -0.03 -0.01 -0.38 -0.08 -0.02 10 1 0.02 0.01 0.00 0.03 -0.03 0.00 0.21 -0.24 0.02 11 1 0.02 -0.01 0.00 0.26 0.84 0.00 -0.07 -0.24 0.00 12 7 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.14 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 7 -0.03 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 -0.57 0.29 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.54 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3191.5248 3204.2971 3212.4649 Red. masses -- 1.0915 1.0914 1.0970 Frc consts -- 6.5505 6.6025 6.6702 IR Inten -- 25.1457 30.9516 14.3031 Raman Activ -- 99.4756 23.2794 255.6849 Depolar (P) -- 0.5213 0.7468 0.1138 Depolar (U) -- 0.6853 0.8550 0.2044 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 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.01 -0.01 0.00 0.05 -0.05 0.00 0.03 -0.03 0.00 4 6 -0.05 0.05 0.00 0.02 -0.02 0.00 -0.02 0.02 0.00 5 6 0.01 0.03 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 6 1 0.51 -0.57 0.04 -0.19 0.22 -0.02 0.22 -0.26 0.02 7 6 0.03 0.00 0.00 0.04 0.01 0.00 -0.06 -0.01 0.00 8 1 -0.10 -0.31 0.00 0.06 0.18 0.00 0.12 0.41 0.00 9 1 -0.33 -0.07 -0.02 -0.43 -0.10 -0.02 0.70 0.15 0.03 10 1 -0.14 0.16 -0.01 -0.54 0.61 -0.05 -0.28 0.31 -0.03 11 1 -0.11 -0.35 0.00 0.03 0.09 0.00 -0.03 -0.09 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3400.8722 3517.6591 3574.5697 Red. masses -- 1.0521 1.0898 1.0765 Frc consts -- 7.1695 7.9453 8.1046 IR Inten -- 16.8150 0.4923 14.8485 Raman Activ -- 124.6251 78.4812 105.8964 Depolar (P) -- 0.0943 0.5336 0.2522 Depolar (U) -- 0.1724 0.6959 0.4028 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.02 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.07 -0.02 13 1 -0.01 -0.04 0.01 -0.01 -0.06 0.03 -0.24 -0.91 0.32 14 7 -0.01 -0.05 -0.03 0.02 -0.03 0.07 0.00 0.00 0.00 15 1 0.27 0.47 0.74 -0.13 -0.21 -0.28 0.00 -0.01 -0.02 16 1 -0.09 0.21 -0.31 -0.14 0.57 -0.71 0.02 -0.05 0.06 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.06875 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 361.876261189.194261532.58285 X 0.99994 -0.01072 -0.00077 Y 0.01072 0.99993 -0.00437 Z 0.00081 0.00436 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23935 0.07283 0.05651 Rotational constants (GHZ): 4.98718 1.51762 1.17758 Zero-point vibrational energy 354729.4 (Joules/Mol) 84.78235 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 155.76 298.20 369.67 526.40 607.47 (Kelvin) 644.84 752.12 787.52 910.22 955.89 1018.77 1101.52 1190.62 1212.55 1267.03 1368.51 1381.07 1408.69 1451.17 1522.64 1596.63 1711.47 1713.66 1745.26 1890.00 1930.77 1940.73 1978.24 2126.60 2220.33 2226.89 2369.93 2399.41 2486.50 4561.51 4578.17 4591.89 4610.26 4622.01 4893.09 5061.12 5143.00 Zero-point correction= 0.135109 (Hartree/Particle) Thermal correction to Energy= 0.141974 Thermal correction to Enthalpy= 0.142918 Thermal correction to Gibbs Free Energy= 0.104183 Sum of electronic and zero-point Energies= -342.781400 Sum of electronic and thermal Energies= -342.774535 Sum of electronic and thermal Enthalpies= -342.773591 Sum of electronic and thermal Free Energies= -342.812326 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.090 26.934 81.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.980 Vibrational 87.313 20.972 13.595 Vibration 1 0.606 1.943 3.300 Vibration 2 0.641 1.830 2.068 Vibration 3 0.667 1.751 1.683 Vibration 4 0.739 1.542 1.097 Vibration 5 0.785 1.422 0.884 Vibration 6 0.807 1.365 0.801 Vibration 7 0.878 1.200 0.604 Vibration 8 0.903 1.145 0.550 Q Log10(Q) Ln(Q) Total Bot 0.119971D-47 -47.920924 -110.342005 Total V=0 0.167842D+15 14.224901 32.754045 Vib (Bot) 0.934557D-61 -61.029394 -140.525373 Vib (Bot) 1 0.189254D+01 0.277044 0.637918 Vib (Bot) 2 0.959347D+00 -0.018024 -0.041502 Vib (Bot) 3 0.757087D+00 -0.120854 -0.278277 Vib (Bot) 4 0.499004D+00 -0.301896 -0.695140 Vib (Bot) 5 0.415171D+00 -0.381773 -0.879064 Vib (Bot) 6 0.383188D+00 -0.416589 -0.959231 Vib (Bot) 7 0.307999D+00 -0.511450 -1.177658 Vib (Bot) 8 0.287436D+00 -0.541459 -1.246755 Vib (V=0) 0.130747D+02 1.116431 2.570677 Vib (V=0) 1 0.245747D+01 0.390489 0.899133 Vib (V=0) 2 0.158183D+01 0.199159 0.458580 Vib (V=0) 3 0.140729D+01 0.148385 0.341668 Vib (V=0) 4 0.120640D+01 0.081492 0.187643 Vib (V=0) 5 0.114990D+01 0.060659 0.139673 Vib (V=0) 6 0.112995D+01 0.053058 0.122170 Vib (V=0) 7 0.108725D+01 0.036330 0.083652 Vib (V=0) 8 0.107673D+01 0.032108 0.073930 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441576D+08 7.645005 17.603275 Rotational 0.290713D+06 5.463465 12.580093 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005570 -0.000018616 0.000007771 2 6 0.000008050 0.000039395 -0.000000860 3 6 0.000007942 -0.000010686 -0.000004723 4 6 0.000004626 -0.000029176 0.000000996 5 6 0.000018620 0.000024945 -0.000000312 6 1 -0.000008595 0.000014885 -0.000002311 7 6 -0.000041420 0.000012573 -0.000006148 8 1 -0.000004773 -0.000005875 -0.000004746 9 1 -0.000003313 0.000004183 -0.000005176 10 1 0.000004276 -0.000008366 -0.000003796 11 1 -0.000002587 -0.000004741 0.000002047 12 7 -0.000053084 -0.000017822 0.000002335 13 1 -0.000000658 0.000023203 0.000002984 14 7 0.000027505 0.000014833 -0.000004397 15 1 0.000012116 -0.000020675 0.000001536 16 1 0.000036866 -0.000018059 0.000014800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053084 RMS 0.000016923 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000006( 1) -0.000019( 17) 0.000008( 33) 2 C 0.000008( 2) 0.000039( 18) -0.000001( 34) 3 C 0.000008( 3) -0.000011( 19) -0.000005( 35) 4 C 0.000005( 4) -0.000029( 20) 0.000001( 36) 5 C 0.000019( 5) 0.000025( 21) 0.000000( 37) 6 H -0.000009( 6) 0.000015( 22) -0.000002( 38) 7 C -0.000041( 7) 0.000013( 23) -0.000006( 39) 8 H -0.000005( 8) -0.000006( 24) -0.000005( 40) 9 H -0.000003( 9) 0.000004( 25) -0.000005( 41) 10 H 0.000004( 10) -0.000008( 26) -0.000004( 42) 11 H -0.000003( 11) -0.000005( 27) 0.000002( 43) 12 N -0.000053( 12) -0.000018( 28) 0.000002( 44) 13 H -0.000001( 13) 0.000023( 29) 0.000003( 45) 14 N 0.000028( 14) 0.000015( 30) -0.000004( 46) 15 H 0.000012( 15) -0.000021( 31) 0.000002( 47) 16 H 0.000037( 16) -0.000018( 32) 0.000015( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000053084 RMS 0.000016923 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 --- 0.00146 0.00430 0.00712 0.01039 0.01577 Eigenvalues --- 0.01990 0.02795 0.02946 0.03580 0.05058 Eigenvalues --- 0.05307 0.05770 0.06174 0.07467 0.07700 Eigenvalues --- 0.08441 0.10258 0.10895 0.13462 0.14335 Eigenvalues --- 0.16622 0.17602 0.18346 0.19104 0.21090 Eigenvalues --- 0.24857 0.27563 0.36023 0.42044 0.51973 Eigenvalues --- 0.65547 0.68177 0.80440 0.83081 0.94251 Eigenvalues --- 0.96114 0.98768 1.07610 1.10177 1.15171 Eigenvalues --- 1.28323 1.29133 Angle between quadratic step and forces= 82.15 degrees. Linear search not attempted -- first point. TrRot= -0.000030 0.000016 -0.000066 -0.000001 -0.000014 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.20941 -0.00001 0.00000 -0.00019 -0.00022 -0.20964 Y1 -0.99240 -0.00002 0.00000 0.00008 0.00010 -0.99230 Z1 -0.11661 0.00001 0.00000 -0.00047 -0.00054 -0.11715 X2 2.45073 0.00001 0.00000 -0.00019 -0.00022 2.45051 Y2 -0.94271 0.00004 0.00000 0.00000 0.00001 -0.94271 Z2 -0.13942 0.00000 0.00000 0.00012 0.00009 -0.13933 X3 -1.52774 0.00001 0.00000 -0.00002 -0.00004 -1.52778 Y3 1.31048 -0.00001 0.00000 0.00015 0.00017 1.31064 Z3 -0.09984 0.00000 0.00000 -0.00068 -0.00077 -0.10061 X4 3.74140 0.00000 0.00000 -0.00007 -0.00010 3.74130 Y4 1.34556 -0.00003 0.00000 -0.00013 -0.00012 1.34544 Z4 -0.15081 0.00000 0.00000 0.00049 0.00048 -0.15033 X5 -0.20770 0.00002 0.00000 0.00006 0.00004 -0.20766 Y5 3.59471 0.00002 0.00000 0.00015 0.00017 3.59488 Z5 -0.10740 0.00000 0.00000 -0.00028 -0.00035 -0.10775 X6 5.79581 -0.00001 0.00000 -0.00009 -0.00011 5.79569 Y6 1.33807 0.00001 0.00000 -0.00004 -0.00004 1.33803 Z6 -0.16384 0.00000 0.00000 0.00094 0.00096 -0.16288 X7 2.42599 -0.00004 0.00000 0.00000 -0.00002 2.42597 Y7 3.63836 0.00001 0.00000 -0.00003 -0.00001 3.63835 Z7 -0.13159 -0.00001 0.00000 0.00027 0.00024 -0.13135 X8 -1.26466 0.00000 0.00000 0.00009 0.00007 -1.26459 Y8 5.35657 -0.00001 0.00000 0.00016 0.00018 5.35675 Z8 -0.09522 0.00000 0.00000 -0.00056 -0.00064 -0.09586 X9 3.44107 0.00000 0.00000 0.00016 0.00014 3.44121 Y9 5.42184 0.00000 0.00000 -0.00011 -0.00010 5.42174 Z9 -0.13409 -0.00001 0.00000 0.00050 0.00048 -0.13361 X10 -3.57902 0.00000 0.00000 -0.00001 -0.00004 -3.57906 Y10 1.31599 -0.00001 0.00000 0.00014 0.00016 1.31615 Z10 -0.10102 0.00000 0.00000 -0.00123 -0.00135 -0.10236 X11 3.49189 0.00000 0.00000 -0.00038 -0.00041 3.49147 Y11 -2.71616 0.00000 0.00000 -0.00014 -0.00013 -2.71629 Z11 -0.15179 0.00000 0.00000 0.00038 0.00037 -0.15142 X12 -1.46175 -0.00005 0.00000 -0.00032 -0.00036 -1.46211 Y12 -3.32199 -0.00002 0.00000 0.00011 0.00013 -3.32187 Z12 -0.19371 0.00000 0.00000 -0.00091 -0.00100 -0.19471 X13 -0.40809 0.00000 0.00000 0.00015 0.00010 -0.40799 Y13 -4.79980 0.00002 0.00000 0.00025 0.00027 -4.79953 Z13 0.41155 0.00000 0.00000 -0.00145 -0.00152 0.41003 X14 -3.97669 0.00003 0.00000 0.00038 0.00033 -3.97636 Y14 -3.56869 0.00001 0.00000 -0.00015 -0.00013 -3.56882 Z14 0.66370 0.00000 0.00000 0.00074 0.00062 0.66432 X15 -4.29061 0.00001 0.00000 0.00141 0.00134 -4.28927 Y15 -2.39441 -0.00002 0.00000 -0.00088 -0.00086 -2.39527 Z15 2.16903 0.00000 0.00000 0.00148 0.00135 2.17039 X16 -5.15691 0.00004 0.00000 -0.00048 -0.00051 -5.15742 Y16 -3.01121 -0.00002 0.00000 0.00019 0.00021 -3.01100 Z16 -0.75058 0.00001 0.00000 0.00172 0.00158 -0.74900 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-3.017972D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H8N2|PCUSER|19-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Phenylhydrazine||0,1|C,-0.1108173 718,-0.5251572009,-0.0617087367|C,1.2968711789,-0.4988620456,-0.073775 3879|C,-0.8084437315,0.6934738879,-0.0528325509|C,1.9798636372,0.71203 81121,-0.0798057388|C,-0.109911113,1.9022367124,-0.0568316649|H,3.0670 09681,0.7080767874,-0.0867009233|C,1.2837796147,1.9253372077,-0.069632 7831|H,-0.6692301099,2.8345761422,-0.0503893416|H,1.8209352429,2.86911 48881,-0.0709568407|H,-1.8939368789,0.6963926677,-0.0534554231|H,1.847 8259976,-1.4373296376,-0.0803231891|N,-0.7735232775,-1.7579237099,-0.1 025092374|H,-0.2159531926,-2.5399453517,0.2177822445|N,-2.1043753688,- 1.8884694453,0.3512166445|H,-2.2704939906,-1.2670694466,1.1478030686|H ,-2.7289195125,-1.5934640046,-0.3971902724||Version=x86-Win32-G03RevB. 04|State=1-A|HF=-342.9165094|RMSD=8.848e-009|RMSF=1.692e-005|Dipole=-0 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File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 07:31:46 2010.