Entering Gaussian System, Link 0=g03 Input=c00011.gjf Output=c00011.log Initial command: l1.exe .\gxx.inp c00011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------------- m-Hydroxybenzoic acid --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.47843 -0.30597 0.00005 C 0.92243 -0.30218 0.00013 C 1.61377 0.90807 0. C 0.90601 2.11762 -0.00021 C -0.48643 2.10423 -0.00029 C -1.19075 0.8989 -0.00017 H -1.02848 3.04568 -0.00046 H -2.2742 0.88853 -0.00023 C -1.15419 -1.63019 0.00021 O -0.58285 -2.7033 0.00026 O -2.50873 -1.53869 -0.00008 H -2.83293 -2.45826 -0.00007 H 1.46308 3.04936 -0.0003 H 1.44674 -1.25437 0.0003 O 2.97787 0.98017 0.00007 H 3.34107 0.08067 0.00031 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 -0.478430 -0.305971 0.000053 2 6 0 0.922429 -0.302178 0.000132 3 6 0 1.613766 0.908072 0.000004 4 6 0 0.906010 2.117620 -0.000208 5 6 0 -0.486431 2.104228 -0.000293 6 6 0 -1.190753 0.898898 -0.000166 7 1 0 -1.028478 3.045685 -0.000459 8 1 0 -2.274200 0.888527 -0.000231 9 6 0 -1.154193 -1.630195 0.000215 10 8 0 -0.582846 -2.703295 0.000260 11 8 0 -2.508729 -1.538686 -0.000077 12 1 0 -2.832932 -2.458258 -0.000075 13 1 0 1.463084 3.049358 -0.000301 14 1 0 1.446737 -1.254367 0.000301 15 8 0 2.977865 0.980173 0.000071 16 1 0 3.341070 0.080665 0.000312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400864 0.000000 3 C 2.418923 1.393791 0.000000 4 C 2.791141 2.419853 1.401401 0.000000 5 C 2.410213 2.788490 2.416944 1.392505 0.000000 6 C 1.399683 2.430662 2.804534 2.425221 1.396027 7 H 3.396491 3.874819 3.398653 2.145587 1.086349 8 H 2.156760 3.411190 3.888016 3.409458 2.161955 9 C 1.486682 2.464952 3.755582 4.276745 3.793655 10 O 2.399597 2.833940 4.226947 5.045584 4.808490 11 O 2.375226 3.647163 4.793912 5.002900 4.166595 12 H 3.189987 4.330291 5.577213 5.909175 5.130531 13 H 3.876559 3.394863 2.146581 1.085572 2.166536 14 H 2.146095 1.086998 2.168881 3.415067 3.875216 15 O 3.687838 2.422652 1.366003 2.363551 3.642094 16 H 3.839019 2.448754 1.915250 3.174697 4.329500 6 7 8 9 10 6 C 0.000000 7 H 2.152911 0.000000 8 H 1.083497 2.491015 0.000000 9 C 2.529357 4.677569 2.756515 0.000000 10 O 3.653129 5.766226 3.970122 1.215723 0.000000 11 O 2.771078 4.817426 2.438516 1.357624 2.250631 12 H 3.737278 5.792188 3.393103 1.871859 2.263390 13 H 3.415747 2.491564 4.316999 5.361749 6.105641 14 H 3.404835 4.961566 4.293876 2.627943 2.493712 15 O 4.169410 4.507452 5.252865 4.887528 5.123144 16 H 4.605097 5.280558 5.673086 4.809827 4.811190 11 12 13 14 15 11 O 0.000000 12 H 0.975049 0.000000 13 H 6.068397 6.984954 0.000000 14 H 3.965671 4.445776 4.303756 0.000000 15 O 6.037165 6.751902 2.564389 2.708786 0.000000 16 H 6.069798 6.675660 3.512829 2.317500 0.970068 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group C1[X(C7H6O3)] 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 0.556680 0.112343 -0.000053 2 6 0 -0.453484 -0.858218 -0.000132 3 6 0 -1.791567 -0.468108 -0.000004 4 6 0 -2.122903 0.893561 0.000208 5 6 0 -1.112125 1.851370 0.000293 6 6 0 0.231879 1.473819 0.000166 7 1 0 -1.376378 2.905089 0.000459 8 1 0 1.018324 2.219118 0.000231 9 6 0 1.962748 -0.370561 -0.000215 10 8 0 2.297392 -1.539320 -0.000260 11 8 0 2.873381 0.636359 0.000077 12 1 0 3.745456 0.200233 0.000075 13 1 0 -3.170916 1.176643 0.000301 14 1 0 -0.169016 -1.907333 -0.000301 15 8 0 -2.822751 -1.364000 -0.000071 16 1 0 -2.459016 -2.263294 -0.000312 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6900153 0.9398249 0.6964889 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.051973226454 0.212296760553 -0.000100173832 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.051973226454 0.212296760553 -0.000100173832 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.051973226454 0.212296760553 -0.000100173832 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.051973226454 0.212296760553 -0.000100173832 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.856960654865 -1.621797485127 -0.000249895511 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 -0.856960654865 -1.621797485127 -0.000249895511 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 -0.856960654865 -1.621797485127 -0.000249895511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.856960654865 -1.621797485127 -0.000249895511 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.385571017628 -0.884595156944 -0.000008319536 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.385571017628 -0.884595156944 -0.000008319536 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.385571017628 -0.884595156944 -0.000008319536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.385571017628 -0.884595156944 -0.000008319536 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.011704894376 1.688585822013 0.000393181694 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 -4.011704894376 1.688585822013 0.000393181694 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 -4.011704894376 1.688585822013 0.000393181694 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.011704894376 1.688585822013 0.000393181694 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.101611411286 3.498581711028 0.000554299158 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 -2.101611411286 3.498581711028 0.000554299158 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 -2.101611411286 3.498581711028 0.000554299158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.101611411286 3.498581711028 0.000554299158 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.438187282503 2.785113827049 0.000313596823 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.438187282503 2.785113827049 0.000313596823 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.438187282503 2.785113827049 0.000313596823 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.438187282503 2.785113827049 0.000313596823 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -2.600977507989 5.489823544293 0.000867115390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -2.600977507989 5.489823544293 0.000867115390 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.924353172767 4.193524436224 0.000435681635 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 1.924353172767 4.193524436224 0.000435681635 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 3.709056176742 -0.700259123317 -0.000405625555 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 96 - 99 3.709056176742 -0.700259123317 -0.000405625555 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 100 - 103 3.709056176742 -0.700259123317 -0.000405625555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 3.709056176742 -0.700259123317 -0.000405625555 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 33 S 6 bf 110 - 110 4.341441766849 -2.908892706264 -0.000492140260 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O10 Shell 34 SP 3 bf 111 - 114 4.341441766849 -2.908892706264 -0.000492140260 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O10 Shell 35 SP 1 bf 115 - 118 4.341441766849 -2.908892706264 -0.000492140260 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 36 D 1 bf 119 - 124 4.341441766849 -2.908892706264 -0.000492140260 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 37 S 6 bf 125 - 125 5.429903786278 1.202544426362 0.000145623980 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 38 SP 3 bf 126 - 129 5.429903786278 1.202544426362 0.000145623980 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 39 SP 1 bf 130 - 133 5.429903786278 1.202544426362 0.000145623980 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 40 D 1 bf 134 - 139 5.429903786278 1.202544426362 0.000145623980 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 7.077886907325 0.378385613399 0.000141644028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 7.077886907325 0.378385613399 0.000141644028 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -5.992162831980 2.223533524617 0.000569065705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -5.992162831980 2.223533524617 0.000569065705 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.319393430574 -3.604337088115 -0.000567916766 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -0.319393430574 -3.604337088115 -0.000567916766 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 47 S 6 bf 146 - 146 -5.334227065414 -2.577587103494 -0.000133368572 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 48 SP 3 bf 147 - 150 -5.334227065414 -2.577587103494 -0.000133368572 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 49 SP 1 bf 151 - 154 -5.334227065414 -2.577587103494 -0.000133368572 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 50 D 1 bf 155 - 160 -5.334227065414 -2.577587103494 -0.000133368572 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 -4.646866456516 -4.277005094793 -0.000588890628 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 52 S 1 bf 162 - 162 -4.646866456516 -4.277005094793 -0.000588890628 0.1612777588D+00 0.1000000000D+01 There are 162 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0844031755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -496.038680767 A.U. after 15 cycles Convg = 0.7058D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 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. 41 vectors were produced by pass 5. 9 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 292 with in-core refinement. Isotropic polarizability for W= 0.000000 77.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19786 -19.18673 -19.13887 -10.32320 -10.26017 Alpha occ. eigenvalues -- -10.21144 -10.20199 -10.20037 -10.19937 -10.19723 Alpha occ. eigenvalues -- -1.10589 -1.06757 -1.01373 -0.86322 -0.77255 Alpha occ. eigenvalues -- -0.74957 -0.66975 -0.62645 -0.59229 -0.55806 Alpha occ. eigenvalues -- -0.51001 -0.48038 -0.47733 -0.46720 -0.44904 Alpha occ. eigenvalues -- -0.43848 -0.41265 -0.40391 -0.39804 -0.36983 Alpha occ. eigenvalues -- -0.35596 -0.34280 -0.31949 -0.27900 -0.26301 Alpha occ. eigenvalues -- -0.23268 Alpha virt. eigenvalues -- -0.04884 0.00086 0.06196 0.06387 0.07334 Alpha virt. eigenvalues -- 0.10235 0.15179 0.16200 0.17336 0.18628 Alpha virt. eigenvalues -- 0.22983 0.24763 0.28329 0.29403 0.29965 Alpha virt. eigenvalues -- 0.31576 0.38827 0.40252 0.47172 0.50065 Alpha virt. eigenvalues -- 0.50232 0.53701 0.54139 0.57107 0.58165 Alpha virt. eigenvalues -- 0.58854 0.60142 0.61031 0.62010 0.62879 Alpha virt. eigenvalues -- 0.63216 0.65669 0.68224 0.70682 0.73929 Alpha virt. eigenvalues -- 0.75063 0.76870 0.79420 0.81816 0.82583 Alpha virt. eigenvalues -- 0.83452 0.87075 0.88126 0.90930 0.91298 Alpha virt. eigenvalues -- 0.92300 0.93808 0.95276 0.98499 0.99725 Alpha virt. eigenvalues -- 1.03636 1.03975 1.06367 1.12718 1.13862 Alpha virt. eigenvalues -- 1.16782 1.21878 1.23208 1.29105 1.29776 Alpha virt. eigenvalues -- 1.31016 1.32735 1.35928 1.39071 1.39731 Alpha virt. eigenvalues -- 1.45389 1.45797 1.47179 1.48150 1.53701 Alpha virt. eigenvalues -- 1.66029 1.68944 1.72436 1.73399 1.75726 Alpha virt. eigenvalues -- 1.76746 1.77510 1.81470 1.84188 1.87238 Alpha virt. eigenvalues -- 1.89453 1.90917 1.91864 1.94721 1.96628 Alpha virt. eigenvalues -- 1.97736 2.02065 2.06754 2.08994 2.12809 Alpha virt. eigenvalues -- 2.13831 2.20758 2.25077 2.27745 2.29655 Alpha virt. eigenvalues -- 2.32052 2.38056 2.40899 2.44276 2.48905 Alpha virt. eigenvalues -- 2.50234 2.55928 2.60857 2.62621 2.64919 Alpha virt. eigenvalues -- 2.69006 2.71607 2.75332 2.79756 2.81019 Alpha virt. eigenvalues -- 2.92202 2.94625 3.01772 3.09884 3.17813 Alpha virt. eigenvalues -- 3.42921 3.85957 3.93700 4.07501 4.09792 Alpha virt. eigenvalues -- 4.17111 4.23115 4.33299 4.42794 4.48522 Alpha virt. eigenvalues -- 4.76086 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19786 -19.18673 -19.13887 -10.32320 -10.26017 1 1 C 1S -0.00002 -0.00001 0.00000 0.00108 0.00008 2 2S -0.00005 -0.00009 0.00001 -0.00033 0.00023 3 2PX -0.00002 -0.00006 0.00005 -0.00034 0.00010 4 2PY -0.00004 0.00000 0.00010 0.00002 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00238 0.00214 -0.00019 0.00670 -0.00743 7 3PX 0.00125 -0.00075 -0.00189 0.00381 0.00326 8 3PY 0.00227 -0.00131 -0.00296 0.00095 0.00079 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00009 0.00004 0.00004 -0.00045 0.00002 11 4YY 0.00000 0.00002 -0.00006 -0.00028 0.00004 12 4ZZ -0.00004 -0.00001 -0.00001 -0.00023 0.00005 13 4XY -0.00005 0.00004 0.00009 0.00001 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00003 0.00000 -0.00001 0.00433 17 2S -0.00001 0.00027 0.00004 -0.00011 -0.00070 18 2PX 0.00008 0.00005 -0.00003 -0.00007 0.00030 19 2PY 0.00002 0.00003 0.00000 0.00007 -0.00018 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00156 -0.00377 -0.00173 -0.00053 0.01374 22 3PX -0.00040 -0.00012 -0.00119 0.00194 -0.00293 23 3PY 0.00053 -0.00230 -0.00133 -0.00021 0.00712 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00011 0.00000 0.00000 -0.00042 26 4YY 0.00002 -0.00005 -0.00006 0.00011 -0.00023 27 4ZZ 0.00002 0.00007 0.00001 -0.00006 -0.00034 28 4XY 0.00000 -0.00002 -0.00007 0.00009 -0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.00005 0.00000 -0.00006 0.99295 32 2S 0.00007 0.00013 0.00001 -0.00021 0.04942 33 2PX -0.00002 -0.00036 0.00002 -0.00001 -0.00062 34 2PY 0.00000 -0.00025 -0.00003 0.00003 -0.00056 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00112 -0.00009 -0.00012 0.00228 -0.02011 37 3PX -0.00049 0.00393 -0.00024 0.00194 -0.00902 38 3PY -0.00005 0.00252 0.00070 0.00017 -0.00734 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 0.00002 0.00000 0.00000 -0.00859 41 4YY -0.00001 -0.00007 0.00001 -0.00004 -0.00872 42 4ZZ 0.00002 -0.00009 0.00002 -0.00008 -0.00933 43 4XY 0.00001 -0.00003 0.00001 -0.00002 0.00039 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00001 0.00000 0.00001 0.00403 47 2S -0.00001 0.00013 0.00000 0.00003 -0.00060 48 2PX -0.00002 0.00000 0.00001 -0.00003 -0.00017 49 2PY 0.00000 -0.00001 0.00003 -0.00001 0.00022 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00019 -0.00078 -0.00012 -0.00119 0.01157 52 3PX 0.00024 -0.00139 0.00023 -0.00123 0.00673 53 3PY -0.00040 0.00035 0.00027 -0.00013 -0.00264 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 -0.00006 0.00001 -0.00001 -0.00020 56 4YY 0.00000 -0.00008 -0.00001 0.00002 -0.00047 57 4ZZ -0.00001 0.00002 0.00000 -0.00001 -0.00032 58 4XY -0.00001 0.00003 0.00001 0.00000 -0.00010 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00001 0.00001 -0.00005 0.00006 62 2S 0.00007 0.00005 0.00008 -0.00023 0.00016 63 2PX 0.00001 -0.00003 -0.00003 0.00002 0.00008 64 2PY 0.00003 -0.00006 -0.00001 0.00002 0.00012 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00123 0.00071 -0.00079 0.00259 -0.00689 67 3PX -0.00107 0.00022 -0.00012 0.00057 -0.00056 68 3PY -0.00026 -0.00008 0.00050 -0.00149 0.00334 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00004 0.00004 -0.00002 0.00004 0.00003 71 4YY 0.00002 0.00000 0.00000 0.00000 0.00006 72 4ZZ 0.00003 0.00004 0.00003 -0.00008 0.00002 73 4XY 0.00001 0.00000 0.00001 -0.00003 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00001 0.00001 -0.00001 -0.00012 77 2S 0.00002 0.00003 -0.00001 -0.00003 -0.00030 78 2PX 0.00005 -0.00002 0.00009 -0.00016 0.00003 79 2PY -0.00003 -0.00002 -0.00008 0.00005 0.00007 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00060 0.00003 0.00187 -0.00245 0.00431 82 3PX -0.00134 0.00052 -0.00018 0.00104 -0.00255 83 3PY 0.00188 -0.00010 -0.00066 0.00067 -0.00185 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00007 0.00000 0.00004 -0.00007 -0.00001 86 4YY -0.00011 0.00001 0.00005 0.00007 -0.00002 87 4ZZ 0.00002 0.00002 0.00003 -0.00007 -0.00012 88 4XY 0.00001 0.00001 -0.00004 0.00006 -0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00006 -0.00001 -0.00001 0.00003 -0.00006 92 2S 0.00009 -0.00005 -0.00014 0.00046 -0.00055 93 8 H 1S 0.00016 -0.00002 0.00002 -0.00008 0.00011 94 2S -0.00062 -0.00014 0.00006 -0.00031 0.00086 95 9 C 1S 0.00002 0.00001 -0.00003 0.99297 -0.00002 96 2S 0.00045 0.00005 0.00035 0.04840 -0.00016 97 2PX 0.00025 0.00000 0.00002 0.00081 0.00001 98 2PY 0.00023 0.00000 0.00007 0.00001 0.00001 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00259 -0.00043 -0.00298 -0.00806 0.00015 101 3PX -0.00085 0.00050 -0.00112 0.00548 -0.00088 102 3PY -0.00368 0.00053 0.00559 -0.00420 -0.00076 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 -0.00001 -0.00014 -0.00881 0.00000 105 4YY 0.00005 0.00002 -0.00089 -0.00804 -0.00008 106 4ZZ 0.00000 0.00002 -0.00010 -0.00948 -0.00007 107 4XY 0.00003 0.00000 0.00027 0.00002 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 O 1S -0.00002 -0.00001 0.99265 -0.00004 0.00000 111 2S 0.00032 -0.00005 0.02528 0.00082 0.00001 112 2PX -0.00005 0.00000 -0.00028 0.00006 0.00001 113 2PY -0.00001 0.00000 0.00112 0.00003 0.00000 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.00210 0.00041 0.01663 -0.00557 -0.00028 116 3PX 0.00045 -0.00011 -0.00074 -0.00016 0.00014 117 3PY -0.00036 0.00006 0.00216 -0.00270 0.00003 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00016 -0.00003 -0.00838 0.00058 0.00001 120 4YY 0.00009 -0.00004 -0.00786 -0.00006 0.00003 121 4ZZ 0.00017 -0.00001 -0.00844 0.00067 -0.00004 122 4XY 0.00000 -0.00001 -0.00020 0.00000 0.00002 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 O 1S 0.99267 0.00003 0.00012 -0.00001 -0.00002 126 2S 0.02564 0.00006 0.00021 0.00040 -0.00011 127 2PX 0.00034 0.00000 -0.00005 0.00011 0.00001 128 2PY -0.00094 -0.00001 0.00003 0.00000 0.00001 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.01409 -0.00040 -0.00150 -0.00108 0.00074 131 3PX -0.00122 0.00004 0.00067 0.00011 -0.00008 132 3PY -0.00053 0.00011 -0.00009 0.00180 -0.00024 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.00826 0.00004 0.00013 -0.00009 -0.00008 135 4YY -0.00834 0.00002 0.00007 -0.00041 -0.00003 136 4ZZ -0.00829 0.00003 0.00008 0.00050 -0.00007 137 4XY 0.00007 0.00000 -0.00001 -0.00047 0.00001 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00046 0.00002 -0.00002 0.00028 -0.00004 141 2S -0.00101 -0.00003 -0.00006 -0.00005 0.00008 142 13 H 1S 0.00004 -0.00001 0.00002 -0.00007 0.00019 143 2S 0.00012 -0.00065 0.00005 -0.00028 0.00187 144 14 H 1S 0.00004 -0.00010 0.00007 -0.00011 0.00016 145 2S 0.00004 -0.00041 -0.00054 -0.00016 0.00187 146 15 O 1S -0.00002 0.99268 -0.00001 -0.00002 0.00014 147 2S 0.00000 0.02559 -0.00002 -0.00011 0.00109 148 2PX 0.00000 0.00098 0.00001 -0.00001 -0.00003 149 2PY 0.00001 -0.00036 0.00000 -0.00003 0.00001 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S -0.00003 0.01431 0.00018 0.00067 -0.00614 152 3PX 0.00005 0.00077 0.00005 0.00008 -0.00205 153 3PY -0.00005 0.00108 -0.00003 0.00030 -0.00195 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 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0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4ZZ 0.00051 137 4XY 0.00000 0.00229 138 4XZ 0.00000 0.00000 0.00009 139 4YZ 0.00000 0.00000 0.00000 0.00196 140 12 H 1S -0.00066 0.00505 0.00000 0.00000 0.18992 141 2S 0.00012 0.00043 0.00000 0.00000 0.05322 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 2S 0.05926 142 13 H 1S 0.00000 0.21539 143 2S 0.00000 0.10727 0.14686 144 14 H 1S 0.00000 0.00000 0.00000 0.21402 145 2S -0.00004 0.00000 -0.00014 0.10269 0.14602 146 15 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00001 147 2S 0.00000 0.00000 0.00003 0.00000 -0.00011 148 2PX 0.00000 0.00000 0.00017 0.00000 -0.00036 149 2PY 0.00000 0.00000 -0.00011 0.00000 0.00004 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 -0.00024 -0.00013 -0.00012 -0.00178 152 3PX 0.00000 0.00004 0.00094 -0.00042 -0.00196 153 3PY 0.00000 -0.00045 -0.00131 -0.00002 0.00010 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 -0.00003 0.00000 -0.00009 156 4YY 0.00000 0.00000 -0.00008 0.00000 0.00007 157 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00002 158 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00053 162 2S 0.00000 0.00001 -0.00030 0.00097 0.00462 146 147 148 149 150 146 15 O 1S 2.07427 147 2S -0.04134 0.50290 148 2PX 0.00000 0.00000 0.67041 149 2PY 0.00000 0.00000 0.00000 0.54965 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.81026 151 3S -0.03899 0.43993 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.22344 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.14242 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.29873 155 4XX -0.00041 -0.00549 0.00000 0.00000 0.00000 156 4YY -0.00075 0.00727 0.00000 0.00000 0.00000 157 4ZZ -0.00040 -0.00546 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S -0.00110 0.01835 0.01396 0.07598 0.00000 162 2S 0.00096 -0.01307 0.00361 0.02089 0.00000 151 152 153 154 155 151 3S 0.69721 152 3PX 0.00000 0.29800 153 3PY 0.00000 0.00000 0.14765 154 3PZ 0.00000 0.00000 0.00000 0.44066 155 4XX -0.01210 0.00000 0.00000 0.00000 0.00307 156 4YY 0.00809 0.00000 0.00000 0.00000 -0.00019 157 4ZZ -0.00660 0.00000 0.00000 0.00000 -0.00016 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.01290 0.02072 0.07936 0.00000 0.00142 162 2S -0.04846 0.00878 0.03476 0.00000 0.00141 156 157 158 159 160 156 4YY 0.00199 157 4ZZ -0.00004 0.00061 158 4XY 0.00000 0.00000 0.00213 159 4XZ 0.00000 0.00000 0.00000 0.00194 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00028 161 16 H 1S 0.00713 -0.00082 0.00432 0.00000 0.00000 162 2S 0.00303 -0.00033 0.00039 0.00000 0.00000 161 162 161 16 H 1S 0.19579 162 2S 0.05812 0.05397 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.71180 3 2PX 0.72765 4 2PY 0.77465 5 2PZ 0.59587 6 3S 0.50080 7 3PX 0.14771 8 3PY 0.05913 9 3PZ 0.41852 10 4XX 0.00398 11 4YY 0.00207 12 4ZZ -0.02350 13 4XY 0.01278 14 4XZ 0.00350 15 4YZ 0.00723 16 2 C 1S 1.99188 17 2S 0.70499 18 2PX 0.75401 19 2PY 0.75420 20 2PZ 0.59092 21 3S 0.51890 22 3PX 0.20919 23 3PY 0.25003 24 3PZ 0.44718 25 4XX 0.00300 26 4YY 0.01332 27 4ZZ -0.02475 28 4XY 0.01022 29 4XZ 0.00591 30 4YZ 0.00226 31 3 C 1S 1.99205 32 2S 0.71787 33 2PX 0.71518 34 2PY 0.72556 35 2PZ 0.58459 36 3S 0.39355 37 3PX 0.05388 38 3PY 0.06739 39 3PZ 0.36710 40 4XX 0.00690 41 4YY 0.00317 42 4ZZ -0.02638 43 4XY 0.02372 44 4XZ 0.01209 45 4YZ 0.01041 46 4 C 1S 1.99186 47 2S 0.70974 48 2PX 0.76104 49 2PY 0.75016 50 2PZ 0.57926 51 3S 0.51566 52 3PX 0.19714 53 3PY 0.19580 54 3PZ 0.43520 55 4XX 0.01392 56 4YY 0.00199 57 4ZZ -0.02429 58 4XY 0.00954 59 4XZ 0.00249 60 4YZ 0.00539 61 5 C 1S 1.99190 62 2S 0.71115 63 2PX 0.76196 64 2PY 0.75490 65 2PZ 0.55909 66 3S 0.52771 67 3PX 0.16605 68 3PY 0.23596 69 3PZ 0.42212 70 4XX 0.00108 71 4YY 0.01338 72 4ZZ -0.02466 73 4XY 0.01169 74 4XZ 0.00634 75 4YZ 0.00233 76 6 C 1S 1.99189 77 2S 0.70878 78 2PX 0.76410 79 2PY 0.75302 80 2PZ 0.56757 81 3S 0.52501 82 3PX 0.18330 83 3PY 0.23841 84 3PZ 0.42507 85 4XX 0.00686 86 4YY 0.00577 87 4ZZ -0.02450 88 4XY 0.01397 89 4XZ 0.00399 90 4YZ 0.00414 91 7 H 1S 0.53266 92 2S 0.32725 93 8 H 1S 0.52935 94 2S 0.31272 95 9 C 1S 1.99207 96 2S 0.73302 97 2PX 0.71866 98 2PY 0.70950 99 2PZ 0.50313 100 3S 0.27078 101 3PX 0.17336 102 3PY -0.00510 103 3PZ 0.28870 104 4XX 0.00248 105 4YY 0.01801 106 4ZZ -0.02980 107 4XY 0.05065 108 4XZ 0.00933 109 4YZ 0.02452 110 10 O 1S 1.99240 111 2S 0.90214 112 2PX 1.08800 113 2PY 0.92978 114 2PZ 0.85969 115 3S 1.03883 116 3PX 0.64938 117 3PY 0.45402 118 3PZ 0.56997 119 4XX -0.01315 120 4YY -0.00102 121 4ZZ -0.01070 122 4XY 0.00733 123 4XZ 0.00083 124 4YZ 0.00969 125 11 O 1S 1.99228 126 2S 0.90605 127 2PX 0.84399 128 2PY 1.00554 129 2PZ 1.08157 130 3S 0.97288 131 3PX 0.44053 132 3PY 0.58597 133 3PZ 0.72587 134 4XX 0.02360 135 4YY -0.00173 136 4ZZ -0.01203 137 4XY 0.01276 138 4XZ 0.00068 139 4YZ 0.00461 140 12 H 1S 0.46327 141 2S 0.12451 142 13 H 1S 0.52912 143 2S 0.32233 144 14 H 1S 0.52582 145 2S 0.31931 146 15 O 1S 1.99225 147 2S 0.89908 148 2PX 0.97604 149 2PY 0.83620 150 2PZ 1.11965 151 3S 1.00645 152 3PX 0.60863 153 3PY 0.44051 154 3PZ 0.73734 155 4XX -0.00286 156 4YY 0.02487 157 4ZZ -0.01378 158 4XY 0.01118 159 4XZ 0.00452 160 4YZ 0.00133 161 16 H 1S 0.47376 162 2S 0.11369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956806 0.449216 -0.001528 -0.031172 -0.009063 0.509100 2 C 0.449216 5.286403 0.435524 -0.072650 -0.040354 -0.096682 3 C -0.001528 0.435524 4.540836 0.537099 -0.009898 -0.038592 4 C -0.031172 -0.072650 0.537099 4.940812 0.537444 -0.038399 5 C -0.009063 -0.040354 -0.009898 0.537444 4.885473 0.495724 6 C 0.509100 -0.096682 -0.038592 -0.038399 0.495724 5.037598 7 H 0.003366 0.000848 0.004199 -0.040791 0.359757 -0.038380 8 H -0.033023 0.005777 0.000428 0.004232 -0.044120 0.357630 9 C 0.287133 -0.031423 0.006309 0.000410 0.004863 -0.035704 10 O -0.092335 0.001887 0.001110 -0.000001 -0.000071 0.004149 11 O -0.089927 0.004520 -0.000031 0.000001 0.000280 0.000311 12 H 0.011376 -0.000278 -0.000001 0.000001 0.000010 -0.000498 13 H 0.000129 0.006850 -0.036737 0.348865 -0.041537 0.004678 14 H -0.031154 0.340824 -0.045964 0.004673 0.000084 0.005904 15 O 0.004338 -0.056640 0.287078 -0.051799 0.002647 0.000542 16 H 0.000819 -0.002561 -0.032753 0.006172 -0.000212 0.000005 7 8 9 10 11 12 1 C 0.003366 -0.033023 0.287133 -0.092335 -0.089927 0.011376 2 C 0.000848 0.005777 -0.031423 0.001887 0.004520 -0.000278 3 C 0.004199 0.000428 0.006309 0.001110 -0.000031 -0.000001 4 C -0.040791 0.004232 0.000410 -0.000001 0.000001 0.000001 5 C 0.359757 -0.044120 0.004863 -0.000071 0.000280 0.000010 6 C -0.038380 0.357630 -0.035704 0.004149 0.000311 -0.000498 7 H 0.581700 -0.004727 -0.000148 0.000000 -0.000002 0.000000 8 H -0.004727 0.558573 -0.010556 0.000084 0.008315 -0.000248 9 C -0.000148 -0.010556 4.410549 0.566032 0.282660 -0.009586 10 O 0.000000 0.000084 0.566032 8.064949 -0.094651 0.011089 11 O -0.000002 0.008315 0.282660 -0.094651 8.250437 0.220321 12 H 0.000000 -0.000248 -0.009586 0.011089 0.220321 0.355632 13 H -0.005874 -0.000136 0.000009 0.000000 0.000000 0.000000 14 H 0.000016 -0.000156 -0.011146 0.014962 0.000344 -0.000036 15 O -0.000058 0.000002 -0.000084 0.000000 0.000000 0.000000 16 H 0.000005 -0.000001 -0.000026 -0.000004 0.000000 0.000000 13 14 15 16 1 C 0.000129 -0.031154 0.004338 0.000819 2 C 0.006850 0.340824 -0.056640 -0.002561 3 C -0.036737 -0.045964 0.287078 -0.032753 4 C 0.348865 0.004673 -0.051799 0.006172 5 C -0.041537 0.000084 0.002647 -0.000212 6 C 0.004678 0.005904 0.000542 0.000005 7 H -0.005874 0.000016 -0.000058 0.000005 8 H -0.000136 -0.000156 0.000002 -0.000001 9 C 0.000009 -0.011146 -0.000084 -0.000026 10 O 0.000000 0.014962 0.000000 -0.000004 11 O 0.000000 0.000344 0.000000 0.000000 12 H 0.000000 -0.000036 0.000000 0.000000 13 H 0.576803 -0.000148 -0.001146 -0.000313 14 H -0.000148 0.565415 -0.004612 0.006123 15 O -0.001146 -0.004612 8.216938 0.244200 16 H -0.000313 0.006123 0.244200 0.365995 Mulliken atomic charges: 1 1 C 0.065918 2 C -0.231259 3 C 0.352921 4 C -0.144898 5 C -0.141028 6 C -0.167388 7 H 0.140088 8 H 0.157925 9 C 0.540708 10 O -0.477200 11 O -0.582579 12 H 0.412219 13 H 0.148557 14 H 0.154871 15 O -0.641407 16 H 0.412552 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065918 2 C -0.076388 3 C 0.352921 4 C 0.003659 5 C -0.000940 6 C -0.009462 7 H 0.000000 8 H 0.000000 9 C 0.540708 10 O -0.477200 11 O -0.170360 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.228856 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.142700 2 C -0.122240 3 C 0.524434 4 C -0.076487 5 C 0.038441 6 C -0.097170 7 H 0.022069 8 H 0.061282 9 C 1.271069 10 O -0.767867 11 O -0.717586 12 H 0.299787 13 H 0.046910 14 H 0.063603 15 O -0.693590 16 H 0.290045 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.142700 2 C -0.058637 3 C 0.524434 4 C -0.029577 5 C 0.060510 6 C -0.035888 7 H 0.000000 8 H 0.000000 9 C 1.271069 10 O -0.767867 11 O -0.417799 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.403545 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1516.9756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0559 Y= 0.6371 Z= -0.0002 Tot= 0.6395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5733 YY= -51.5455 ZZ= -58.1701 XY= 4.1231 XZ= 0.0010 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5230 YY= 2.5508 ZZ= -4.0738 XY= 4.1231 XZ= 0.0010 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.6479 YYY= -11.8805 ZZZ= -0.0023 XYY= -24.5840 XXY= 9.7082 XXZ= 0.0013 XZZ= 6.7635 YZZ= -5.6167 YYZ= -0.0001 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.5810 YYYY= -455.3881 ZZZZ= -53.7022 XXXY= 6.5065 XXXZ= 0.0289 YYYX= 61.8174 YYYZ= -0.0209 ZZZX= 0.0215 ZZZY= -0.0356 XXYY= -300.2758 XXZZ= -225.1506 YYZZ= -101.6908 XXYZ= -0.0063 YYXZ= 0.0156 ZZXY= 4.7681 N-N= 4.890844031755D+02 E-N=-2.136787473106D+03 KE= 4.915676061308D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19786 29.02487 2 (A)--O -19.18673 29.02570 3 (A)--O -19.13887 29.02564 4 (A)--O -10.32320 15.88747 5 (A)--O -10.26017 15.88481 6 (A)--O -10.21144 15.88000 7 (A)--O -10.20199 15.87877 8 (A)--O -10.20037 15.87960 9 (A)--O -10.19937 15.88090 10 (A)--O -10.19723 15.88101 11 (A)--O -1.10589 2.48688 12 (A)--O -1.06757 2.54320 13 (A)--O -1.01373 2.83142 14 (A)--O -0.86322 1.55572 15 (A)--O -0.77255 1.65559 16 (A)--O -0.74957 1.72726 17 (A)--O -0.66975 1.69800 18 (A)--O -0.62645 1.66507 19 (A)--O -0.59229 1.79156 20 (A)--O -0.55806 1.57752 21 (A)--O -0.51001 1.42693 22 (A)--O -0.48038 1.99196 23 (A)--O -0.47733 2.00233 24 (A)--O -0.46720 1.71381 25 (A)--O -0.44904 1.56669 26 (A)--O -0.43848 1.29138 27 (A)--O -0.41265 1.52237 28 (A)--O -0.40391 2.22048 29 (A)--O -0.39804 1.80062 30 (A)--O -0.36983 1.67745 31 (A)--O -0.35596 1.75735 32 (A)--O -0.34280 1.53306 33 (A)--O -0.31949 2.28671 34 (A)--O -0.27900 2.42553 35 (A)--O -0.26301 1.23778 36 (A)--O -0.23268 1.54832 37 (A)--V -0.04884 1.65265 38 (A)--V 0.00086 1.51741 39 (A)--V 0.06196 1.99761 40 (A)--V 0.06387 1.27329 41 (A)--V 0.07334 1.32777 42 (A)--V 0.10235 1.12028 43 (A)--V 0.15179 1.24099 44 (A)--V 0.16200 1.16400 45 (A)--V 0.17336 1.89600 46 (A)--V 0.18628 1.22103 47 (A)--V 0.22983 2.39283 48 (A)--V 0.24763 2.63069 49 (A)--V 0.28329 2.03807 50 (A)--V 0.29403 1.60613 51 (A)--V 0.29965 1.90404 52 (A)--V 0.31576 2.04095 53 (A)--V 0.38827 2.01449 54 (A)--V 0.40252 2.14860 55 (A)--V 0.47172 2.15644 56 (A)--V 0.50065 2.40687 57 (A)--V 0.50232 1.98758 58 (A)--V 0.53701 1.77856 59 (A)--V 0.54139 2.00137 60 (A)--V 0.57107 2.46845 61 (A)--V 0.58165 2.21088 62 (A)--V 0.58854 2.08232 63 (A)--V 0.60142 2.11778 64 (A)--V 0.61031 2.26890 65 (A)--V 0.62010 2.09689 66 (A)--V 0.62879 2.42125 67 (A)--V 0.63216 2.12469 68 (A)--V 0.65669 2.23032 69 (A)--V 0.68224 3.16950 70 (A)--V 0.70682 2.27118 71 (A)--V 0.73929 2.47489 72 (A)--V 0.75063 2.72015 73 (A)--V 0.76870 2.23289 74 (A)--V 0.79420 2.76326 75 (A)--V 0.81816 2.78693 76 (A)--V 0.82583 2.80214 77 (A)--V 0.83452 2.55741 78 (A)--V 0.87075 2.68399 79 (A)--V 0.88126 2.81013 80 (A)--V 0.90930 2.84141 81 (A)--V 0.91298 2.71766 82 (A)--V 0.92300 3.47283 83 (A)--V 0.93808 2.42168 84 (A)--V 0.95276 3.41242 85 (A)--V 0.98499 2.66725 86 (A)--V 0.99725 2.51692 87 (A)--V 1.03636 2.70871 88 (A)--V 1.03975 3.36929 89 (A)--V 1.06367 2.49607 90 (A)--V 1.12718 2.88687 91 (A)--V 1.13862 2.51364 92 (A)--V 1.16782 2.43019 93 (A)--V 1.21878 2.91585 94 (A)--V 1.23208 2.38970 95 (A)--V 1.29105 2.87129 96 (A)--V 1.29776 2.44088 97 (A)--V 1.31016 2.98675 98 (A)--V 1.32735 2.75020 99 (A)--V 1.35928 2.50922 100 (A)--V 1.39071 2.69579 101 (A)--V 1.39731 2.59557 102 (A)--V 1.45389 2.64680 103 (A)--V 1.45797 2.68993 104 (A)--V 1.47179 2.66068 105 (A)--V 1.48150 2.67732 106 (A)--V 1.53701 2.74732 107 (A)--V 1.66029 3.06258 108 (A)--V 1.68944 2.78530 109 (A)--V 1.72436 2.82002 110 (A)--V 1.73399 3.10038 111 (A)--V 1.75726 3.07978 112 (A)--V 1.76746 3.06877 113 (A)--V 1.77510 2.86271 114 (A)--V 1.81470 3.22966 115 (A)--V 1.84188 3.26335 116 (A)--V 1.87238 3.19328 117 (A)--V 1.89453 3.08465 118 (A)--V 1.90917 3.45417 119 (A)--V 1.91864 3.35383 120 (A)--V 1.94721 3.38600 121 (A)--V 1.96628 3.16711 122 (A)--V 1.97736 3.52929 123 (A)--V 2.02065 3.49460 124 (A)--V 2.06754 3.49601 125 (A)--V 2.08994 3.60245 126 (A)--V 2.12809 3.53900 127 (A)--V 2.13831 3.37416 128 (A)--V 2.20758 3.43233 129 (A)--V 2.25077 3.70630 130 (A)--V 2.27745 3.53931 131 (A)--V 2.29655 3.57012 132 (A)--V 2.32052 3.74001 133 (A)--V 2.38056 3.88975 134 (A)--V 2.40899 3.90040 135 (A)--V 2.44276 3.69718 136 (A)--V 2.48905 4.26408 137 (A)--V 2.50234 3.76185 138 (A)--V 2.55928 4.27784 139 (A)--V 2.60857 3.88078 140 (A)--V 2.62621 4.22450 141 (A)--V 2.64919 4.51692 142 (A)--V 2.69006 3.97505 143 (A)--V 2.71607 4.44106 144 (A)--V 2.75332 4.63035 145 (A)--V 2.79756 4.57202 146 (A)--V 2.81019 4.67523 147 (A)--V 2.92202 4.75056 148 (A)--V 2.94625 4.78435 149 (A)--V 3.01772 4.99173 150 (A)--V 3.09884 4.78909 151 (A)--V 3.17813 5.14431 152 (A)--V 3.42921 5.32040 153 (A)--V 3.85957 10.42445 154 (A)--V 3.93700 10.63693 155 (A)--V 4.07501 10.23852 156 (A)--V 4.09792 10.24722 157 (A)--V 4.17111 10.40322 158 (A)--V 4.23115 10.41940 159 (A)--V 4.33299 10.66920 160 (A)--V 4.42794 10.70306 161 (A)--V 4.48522 10.80598 162 (A)--V 4.76086 10.57515 Total kinetic energy from orbitals= 4.915676061308D+02 Exact polarizability: 110.051 -2.163 94.120 -0.003 0.009 29.451 Approx polarizability: 170.898 -2.829 168.888 -0.005 0.017 44.964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077777 0.000014999 0.000011592 2 6 -0.000078348 -0.000099476 0.000001696 3 6 -0.000078954 0.000068012 -0.000000841 4 6 0.000103410 0.000012823 -0.000000101 5 6 -0.000100248 -0.000072453 -0.000000724 6 6 -0.000024375 0.000124764 0.000001169 7 1 0.000002687 0.000007469 -0.000000116 8 1 0.000023742 -0.000008445 0.000000301 9 6 -0.000005190 -0.000044596 -0.000041958 10 8 0.000004749 0.000004741 0.000016166 11 8 -0.000036223 -0.000025265 0.000012695 12 1 0.000026075 0.000043487 0.000000014 13 1 -0.000020673 -0.000019595 -0.000000025 14 1 0.000020149 0.000034926 -0.000000026 15 8 0.000043615 -0.000041660 0.000001013 16 1 0.000041806 0.000000270 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124764 RMS 0.000043996 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000078( 1) 0.000015( 17) 0.000012( 33) 2 C -0.000078( 2) -0.000099( 18) 0.000002( 34) 3 C -0.000079( 3) 0.000068( 19) -0.000001( 35) 4 C 0.000103( 4) 0.000013( 20) 0.000000( 36) 5 C -0.000100( 5) -0.000072( 21) -0.000001( 37) 6 C -0.000024( 6) 0.000125( 22) 0.000001( 38) 7 H 0.000003( 7) 0.000007( 23) 0.000000( 39) 8 H 0.000024( 8) -0.000008( 24) 0.000000( 40) 9 C -0.000005( 9) -0.000045( 25) -0.000042( 41) 10 O 0.000005( 10) 0.000005( 26) 0.000016( 42) 11 O -0.000036( 11) -0.000025( 27) 0.000013( 43) 12 H 0.000026( 12) 0.000043( 28) 0.000000( 44) 13 H -0.000021( 13) -0.000020( 29) 0.000000( 45) 14 H 0.000020( 14) 0.000035( 30) 0.000000( 46) 15 O 0.000044( 15) -0.000042( 31) 0.000001( 47) 16 H 0.000042( 16) 0.000000( 32) -0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000124764 RMS 0.000043996 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0844031755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.0844031755 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) = -496.038919173 A.U. after 11 cycles Convg = 0.2875D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 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. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 78.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20376 -19.18158 -19.14300 -10.32702 -10.25728 Alpha occ. eigenvalues -- -10.21099 -10.19963 -10.19883 -10.19649 -10.19617 Alpha occ. eigenvalues -- -1.11127 -1.06252 -1.01853 -0.86165 -0.77129 Alpha occ. eigenvalues -- -0.74767 -0.67056 -0.62395 -0.59349 -0.55582 Alpha occ. eigenvalues -- -0.50942 -0.48223 -0.47878 -0.46580 -0.45319 Alpha occ. eigenvalues -- -0.43641 -0.40913 -0.40765 -0.39448 -0.36792 Alpha occ. eigenvalues -- -0.35350 -0.34112 -0.32418 -0.28325 -0.26147 Alpha occ. eigenvalues -- -0.23000 Alpha virt. eigenvalues -- -0.04930 0.00285 0.06136 0.06452 0.06940 Alpha virt. eigenvalues -- 0.10452 0.15322 0.16532 0.17458 0.18875 Alpha virt. eigenvalues -- 0.23090 0.24510 0.28442 0.29591 0.30010 Alpha virt. eigenvalues -- 0.31576 0.38871 0.40324 0.47115 0.50215 Alpha virt. eigenvalues -- 0.50341 0.53874 0.54161 0.57191 0.58225 Alpha virt. eigenvalues -- 0.59024 0.60333 0.61152 0.61873 0.63125 Alpha virt. eigenvalues -- 0.63394 0.65874 0.68034 0.70766 0.73763 Alpha virt. eigenvalues -- 0.75208 0.77005 0.78880 0.81829 0.82913 Alpha virt. eigenvalues -- 0.83425 0.87313 0.88229 0.90828 0.91485 Alpha virt. eigenvalues -- 0.91810 0.94118 0.95751 0.98465 0.99689 Alpha virt. eigenvalues -- 1.03510 1.03757 1.06367 1.12643 1.14060 Alpha virt. eigenvalues -- 1.17047 1.22034 1.23388 1.29244 1.29567 Alpha virt. eigenvalues -- 1.30981 1.32593 1.36289 1.39161 1.39365 Alpha virt. eigenvalues -- 1.45557 1.45850 1.47450 1.48246 1.53440 Alpha virt. eigenvalues -- 1.65844 1.68494 1.72973 1.73451 1.75806 Alpha virt. eigenvalues -- 1.76841 1.77092 1.81277 1.84115 1.87340 Alpha virt. eigenvalues -- 1.89168 1.90929 1.92010 1.94824 1.96946 Alpha virt. eigenvalues -- 1.97695 2.02058 2.06650 2.09178 2.13014 Alpha virt. eigenvalues -- 2.13853 2.20780 2.25289 2.27903 2.29856 Alpha virt. eigenvalues -- 2.31872 2.37779 2.41281 2.44226 2.48754 Alpha virt. eigenvalues -- 2.50370 2.56190 2.60784 2.62734 2.65050 Alpha virt. eigenvalues -- 2.68891 2.71422 2.75425 2.79937 2.80961 Alpha virt. eigenvalues -- 2.92070 2.94822 3.01705 3.09651 3.17827 Alpha virt. eigenvalues -- 3.43064 3.85402 3.94224 4.07554 4.09957 Alpha virt. eigenvalues -- 4.17323 4.22949 4.33331 4.42796 4.48374 Alpha virt. eigenvalues -- 4.76238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.954244 0.449096 -0.000713 -0.031052 -0.008826 0.507984 2 C 0.449096 5.287227 0.435952 -0.073466 -0.039895 -0.096372 3 C -0.000713 0.435952 4.534510 0.535521 -0.010127 -0.038341 4 C -0.031052 -0.073466 0.535521 4.939360 0.536975 -0.038295 5 C -0.008826 -0.039895 -0.010127 0.536975 4.883875 0.496215 6 C 0.507984 -0.096372 -0.038341 -0.038295 0.496215 5.040637 7 H 0.003374 0.000852 0.004123 -0.039452 0.360270 -0.039038 8 H -0.034487 0.005835 0.000416 0.004293 -0.044343 0.357288 9 C 0.290166 -0.032190 0.006274 0.000377 0.004891 -0.036470 10 O -0.092329 0.001569 0.001093 -0.000001 -0.000071 0.004167 11 O -0.088842 0.004457 -0.000032 0.000001 0.000267 0.000133 12 H 0.011565 -0.000283 -0.000001 0.000001 0.000011 -0.000517 13 H 0.000155 0.006699 -0.035286 0.350149 -0.040481 0.004565 14 H -0.031967 0.341161 -0.045403 0.004727 0.000078 0.005896 15 O 0.004325 -0.056610 0.290121 -0.051940 0.002657 0.000546 16 H 0.000821 -0.002888 -0.032171 0.006227 -0.000219 0.000006 7 8 9 10 11 12 1 C 0.003374 -0.034487 0.290166 -0.092329 -0.088842 0.011565 2 C 0.000852 0.005835 -0.032190 0.001569 0.004457 -0.000283 3 C 0.004123 0.000416 0.006274 0.001093 -0.000032 -0.000001 4 C -0.039452 0.004293 0.000377 -0.000001 0.000001 0.000001 5 C 0.360270 -0.044343 0.004891 -0.000071 0.000267 0.000011 6 C -0.039038 0.357288 -0.036470 0.004167 0.000133 -0.000517 7 H 0.577198 -0.004776 -0.000148 0.000000 -0.000002 0.000000 8 H -0.004776 0.567647 -0.010822 0.000082 0.008229 -0.000253 9 C -0.000148 -0.010822 4.417042 0.565731 0.279019 -0.009680 10 O 0.000000 0.000082 0.565731 8.069825 -0.094793 0.011640 11 O -0.000002 0.008229 0.279019 -0.094793 8.256854 0.217935 12 H 0.000000 -0.000253 -0.009680 0.011640 0.217935 0.364394 13 H -0.005700 -0.000135 0.000009 0.000000 0.000000 0.000000 14 H 0.000016 -0.000158 -0.011366 0.014588 0.000339 -0.000037 15 O -0.000057 0.000002 -0.000085 0.000000 0.000000 0.000000 16 H 0.000005 -0.000001 -0.000025 -0.000004 0.000000 0.000000 13 14 15 16 1 C 0.000155 -0.031967 0.004325 0.000821 2 C 0.006699 0.341161 -0.056610 -0.002888 3 C -0.035286 -0.045403 0.290121 -0.032171 4 C 0.350149 0.004727 -0.051940 0.006227 5 C -0.040481 0.000078 0.002657 -0.000219 6 C 0.004565 0.005896 0.000546 0.000006 7 H -0.005700 0.000016 -0.000057 0.000005 8 H -0.000135 -0.000158 0.000002 -0.000001 9 C 0.000009 -0.011366 -0.000085 -0.000025 10 O 0.000000 0.014588 0.000000 -0.000004 11 O 0.000000 0.000339 0.000000 0.000000 12 H 0.000000 -0.000037 0.000000 0.000000 13 H 0.561726 -0.000146 -0.001164 -0.000296 14 H -0.000146 0.567587 -0.004569 0.006074 15 O -0.001164 -0.004569 8.207588 0.244048 16 H -0.000296 0.006074 0.244048 0.364904 Mulliken atomic charges: 1 1 C 0.066486 2 C -0.231145 3 C 0.354063 4 C -0.143427 5 C -0.141278 6 C -0.168404 7 H 0.143336 8 H 0.151181 9 C 0.537279 10 O -0.481496 11 O -0.583564 12 H 0.405226 13 H 0.159905 14 H 0.153180 15 O -0.634864 16 H 0.413520 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066486 2 C -0.077965 3 C 0.354063 4 C 0.016479 5 C 0.002059 6 C -0.017222 7 H 0.000000 8 H 0.000000 9 C 0.537279 10 O -0.481496 11 O -0.178338 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.221343 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.158567 2 C -0.119283 3 C 0.525176 4 C -0.072151 5 C 0.035579 6 C -0.092974 7 H 0.024945 8 H 0.056114 9 C 1.284781 10 O -0.778371 11 O -0.717149 12 H 0.289910 13 H 0.056103 14 H 0.061962 15 O -0.687689 16 H 0.291614 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.158567 2 C -0.057320 3 C 0.525176 4 C -0.016048 5 C 0.060524 6 C -0.036860 7 H 0.000000 8 H 0.000000 9 C 1.284781 10 O -0.778371 11 O -0.427239 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.396075 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1516.8462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5860 Y= 0.6476 Z= -0.0001 Tot= 0.8733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4432 YY= -51.5034 ZZ= -58.1682 XY= 4.0616 XZ= 0.0009 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5951 YY= 2.5348 ZZ= -4.1299 XY= 4.0616 XZ= 0.0009 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 53.1958 YYY= -11.8094 ZZZ= -0.0023 XYY= -25.6874 XXY= 9.8718 XXZ= 0.0014 XZZ= 6.4870 YZZ= -5.6039 YYZ= -0.0001 XYZ= -0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1114.0598 YYYY= -454.9144 ZZZZ= -53.6979 XXXY= 6.2695 XXXZ= 0.0286 YYYX= 61.4277 YYYZ= -0.0208 ZZZX= 0.0214 ZZZY= -0.0356 XXYY= -299.2834 XXZZ= -225.0030 YYZZ= -101.6736 XXYZ= -0.0062 YYXZ= 0.0155 ZZXY= 4.7073 N-N= 4.890844031755D+02 E-N=-2.136802179386D+03 KE= 4.915697553541D+02 Exact polarizability: 110.691 -2.212 94.208 -0.003 0.009 29.448 Approx polarizability: 172.189 -3.052 169.136 -0.005 0.017 44.963 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000987915 -0.000237103 -0.000011689 2 6 0.000391150 -0.000280020 -0.000001791 3 6 -0.001488516 -0.001444996 0.000000701 4 6 -0.000149281 0.000433043 0.000000192 5 6 0.000071419 0.000045881 0.000000747 6 6 -0.000021129 0.000214516 -0.000001197 7 1 -0.000101831 -0.000088034 0.000000105 8 1 -0.000065184 0.000101736 -0.000000302 9 6 -0.003898291 -0.000062518 0.000041877 10 8 0.001754279 -0.000448459 -0.000016173 11 8 0.002105963 0.000979942 -0.000012386 12 1 -0.000643513 -0.000249583 -0.000000049 13 1 0.000115375 -0.000046516 0.000000001 14 1 -0.000239529 0.000044635 0.000000026 15 8 0.001700299 0.001282970 -0.000000875 16 1 -0.000519126 -0.000245493 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.003898291 RMS 0.000855843 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0844031755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.0844031755 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) = -496.038835365 A.U. after 11 cycles Convg = 0.3089D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 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. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 77.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19196 -19.19193 -19.13473 -10.31934 -10.26310 Alpha occ. eigenvalues -- -10.21193 -10.20440 -10.20261 -10.20194 -10.19800 Alpha occ. eigenvalues -- -1.10051 -1.07266 -1.00890 -0.86487 -0.77390 Alpha occ. eigenvalues -- -0.75152 -0.66916 -0.62900 -0.59115 -0.56024 Alpha occ. eigenvalues -- -0.51106 -0.47957 -0.47562 -0.46748 -0.44513 Alpha occ. eigenvalues -- -0.44059 -0.41610 -0.40166 -0.40021 -0.37174 Alpha occ. eigenvalues -- -0.35804 -0.34474 -0.31454 -0.27471 -0.26453 Alpha occ. eigenvalues -- -0.23536 Alpha virt. eigenvalues -- -0.04853 -0.00115 0.05829 0.06262 0.08085 Alpha virt. eigenvalues -- 0.10095 0.15019 0.15821 0.17221 0.18473 Alpha virt. eigenvalues -- 0.22843 0.25001 0.28199 0.29195 0.29978 Alpha virt. eigenvalues -- 0.31583 0.38785 0.40187 0.47220 0.49781 Alpha virt. eigenvalues -- 0.50208 0.53522 0.54136 0.56984 0.58124 Alpha virt. eigenvalues -- 0.58676 0.59952 0.60836 0.62229 0.62641 Alpha virt. eigenvalues -- 0.63038 0.65470 0.68433 0.70597 0.73612 Alpha virt. eigenvalues -- 0.75376 0.76744 0.79970 0.81761 0.82231 Alpha virt. eigenvalues -- 0.83513 0.86821 0.87910 0.90903 0.91346 Alpha virt. eigenvalues -- 0.92688 0.93511 0.94899 0.98506 0.99772 Alpha virt. eigenvalues -- 1.03511 1.04445 1.06405 1.12769 1.13686 Alpha virt. eigenvalues -- 1.16519 1.21709 1.23023 1.28957 1.29980 Alpha virt. eigenvalues -- 1.31068 1.32882 1.35567 1.38997 1.40087 Alpha virt. eigenvalues -- 1.45226 1.45736 1.46906 1.48056 1.53972 Alpha virt. eigenvalues -- 1.66206 1.69383 1.71898 1.73326 1.75619 Alpha virt. eigenvalues -- 1.76645 1.77934 1.81694 1.84233 1.87150 Alpha virt. eigenvalues -- 1.89740 1.90840 1.91775 1.94639 1.96306 Alpha virt. eigenvalues -- 1.97771 2.02081 2.06870 2.08810 2.12601 Alpha virt. eigenvalues -- 2.13796 2.20740 2.24859 2.27584 2.29451 Alpha virt. eigenvalues -- 2.32229 2.38276 2.40571 2.44296 2.49055 Alpha virt. eigenvalues -- 2.50126 2.55662 2.60915 2.62505 2.64775 Alpha virt. eigenvalues -- 2.69142 2.71794 2.75231 2.79573 2.81091 Alpha virt. eigenvalues -- 2.92295 2.94455 3.01848 3.10124 3.17805 Alpha virt. eigenvalues -- 3.42778 3.86511 3.93172 4.07431 4.09630 Alpha virt. eigenvalues -- 4.16895 4.23283 4.33260 4.42789 4.48684 Alpha virt. eigenvalues -- 4.75935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959734 0.449177 -0.002362 -0.031298 -0.009292 0.510103 2 C 0.449177 5.285903 0.434945 -0.071845 -0.040804 -0.097015 3 C -0.002362 0.434945 4.547545 0.538574 -0.009654 -0.038843 4 C -0.031298 -0.071845 0.538574 4.942586 0.537811 -0.038505 5 C -0.009292 -0.040804 -0.009654 0.537811 4.887297 0.495104 6 C 0.510103 -0.097015 -0.038843 -0.038505 0.495104 5.034834 7 H 0.003359 0.000843 0.004278 -0.042155 0.359225 -0.037707 8 H -0.031605 0.005718 0.000440 0.004172 -0.043886 0.357899 9 C 0.283962 -0.030642 0.006344 0.000442 0.004835 -0.034953 10 O -0.092327 0.002200 0.001127 -0.000001 -0.000072 0.004133 11 O -0.090979 0.004583 -0.000030 0.000000 0.000294 0.000493 12 H 0.011185 -0.000274 -0.000001 0.000001 0.000010 -0.000481 13 H 0.000100 0.007005 -0.038247 0.347351 -0.042622 0.004795 14 H -0.030376 0.340459 -0.046499 0.004620 0.000090 0.005912 15 O 0.004351 -0.056669 0.283974 -0.051665 0.002638 0.000537 16 H 0.000817 -0.002223 -0.033339 0.006118 -0.000206 0.000004 7 8 9 10 11 12 1 C 0.003359 -0.031605 0.283962 -0.092327 -0.090979 0.011185 2 C 0.000843 0.005718 -0.030642 0.002200 0.004583 -0.000274 3 C 0.004278 0.000440 0.006344 0.001127 -0.000030 -0.000001 4 C -0.042155 0.004172 0.000442 -0.000001 0.000000 0.000001 5 C 0.359225 -0.043886 0.004835 -0.000072 0.000294 0.000010 6 C -0.037707 0.357899 -0.034953 0.004133 0.000493 -0.000481 7 H 0.586231 -0.004678 -0.000148 0.000000 -0.000002 0.000000 8 H -0.004678 0.549653 -0.010297 0.000086 0.008404 -0.000244 9 C -0.000148 -0.010297 4.404560 0.566188 0.286210 -0.009484 10 O 0.000000 0.000086 0.566188 8.060194 -0.094515 0.010560 11 O -0.000002 0.008404 0.286210 -0.094515 8.244178 0.222519 12 H 0.000000 -0.000244 -0.009484 0.010560 0.222519 0.347179 13 H -0.006054 -0.000137 0.000009 0.000000 0.000000 0.000000 14 H 0.000016 -0.000155 -0.010916 0.015344 0.000350 -0.000036 15 O -0.000058 0.000002 -0.000083 0.000000 0.000000 0.000000 16 H 0.000005 -0.000001 -0.000026 -0.000005 0.000000 0.000000 13 14 15 16 1 C 0.000100 -0.030376 0.004351 0.000817 2 C 0.007005 0.340459 -0.056669 -0.002223 3 C -0.038247 -0.046499 0.283974 -0.033339 4 C 0.347351 0.004620 -0.051665 0.006118 5 C -0.042622 0.000090 0.002638 -0.000206 6 C 0.004795 0.005912 0.000537 0.000004 7 H -0.006054 0.000016 -0.000058 0.000005 8 H -0.000137 -0.000155 0.000002 -0.000001 9 C 0.000009 -0.010916 -0.000083 -0.000026 10 O 0.000000 0.015344 0.000000 -0.000005 11 O 0.000000 0.000350 0.000000 0.000000 12 H 0.000000 -0.000036 0.000000 0.000000 13 H 0.592357 -0.000150 -0.001133 -0.000331 14 H -0.000150 0.563255 -0.004655 0.006172 15 O -0.001133 -0.004655 8.226313 0.244341 16 H -0.000331 0.006172 0.244341 0.367077 Mulliken atomic charges: 1 1 C 0.065450 2 C -0.231361 3 C 0.351746 4 C -0.146205 5 C -0.140767 6 C -0.166312 7 H 0.136845 8 H 0.164629 9 C 0.543999 10 O -0.472912 11 O -0.581505 12 H 0.419067 13 H 0.137054 14 H 0.156569 15 O -0.647894 16 H 0.411595 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065450 2 C -0.074791 3 C 0.351746 4 C -0.009151 5 C -0.003922 6 C -0.001683 7 H 0.000000 8 H 0.000000 9 C 0.543999 10 O -0.472912 11 O -0.162437 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.236299 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.126994 2 C -0.125059 3 C 0.523466 4 C -0.080591 5 C 0.041079 6 C -0.101111 7 H 0.019223 8 H 0.066474 9 C 1.257292 10 O -0.757538 11 O -0.717797 12 H 0.309452 13 H 0.037646 14 H 0.065275 15 O -0.699326 16 H 0.288509 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.126994 2 C -0.059784 3 C 0.523466 4 C -0.042945 5 C 0.060302 6 C -0.034638 7 H 0.000000 8 H 0.000000 9 C 1.257292 10 O -0.757538 11 O -0.408344 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.410817 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1517.1119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4713 Y= 0.6268 Z= -0.0002 Tot= 0.7842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7120 YY= -51.5877 ZZ= -58.1726 XY= 4.1869 XZ= 0.0010 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4454 YY= 2.5698 ZZ= -4.0152 XY= 4.1869 XZ= 0.0010 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 64.0704 YYY= -11.9530 ZZZ= -0.0024 XYY= -23.4840 XXY= 9.5394 XXZ= 0.0012 XZZ= 7.0380 YZZ= -5.6293 YYZ= -0.0002 XYZ= -0.0058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.2927 YYYY= -455.8662 ZZZZ= -53.7077 XXXY= 6.7724 XXXZ= 0.0293 YYYX= 62.2143 YYYZ= -0.0210 ZZZX= 0.0216 ZZZY= -0.0357 XXYY= -301.2774 XXZZ= -225.3051 YYZZ= -101.7092 XXYZ= -0.0064 YYXZ= 0.0157 ZZXY= 4.8302 N-N= 4.890844031755D+02 E-N=-2.136772271634D+03 KE= 4.915655473922D+02 Exact polarizability: 109.471 -2.130 94.042 -0.003 0.009 29.452 Approx polarizability: 169.754 -2.651 168.684 -0.005 0.017 44.967 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001049285 0.000124395 -0.000011495 2 6 -0.000161372 0.000234795 -0.000001603 3 6 0.001505976 0.001618551 0.000000976 4 6 -0.000030201 -0.000555253 0.000000010 5 6 0.000196841 0.000001939 0.000000701 6 6 -0.000139502 0.000030930 -0.000001135 7 1 0.000082951 0.000098547 0.000000128 8 1 0.000057178 -0.000139347 -0.000000301 9 6 0.003911931 0.000039046 0.000042026 10 8 -0.001741334 0.000398594 -0.000016157 11 8 -0.002024621 -0.000927720 -0.000012993 12 1 0.000588575 0.000259700 0.000000020 13 1 -0.000097465 0.000055030 0.000000051 14 1 0.000167637 -0.000025612 0.000000025 15 8 -0.001727158 -0.001396017 -0.000001148 16 1 0.000459850 0.000182423 0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911931 RMS 0.000860992 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0844031755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.0844031755 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) = -496.038375235 A.U. after 10 cycles Convg = 0.9552D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 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. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 77.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19832 -19.18482 -19.13788 -10.32263 -10.26047 Alpha occ. eigenvalues -- -10.21231 -10.20472 -10.20087 -10.20019 -10.19923 Alpha occ. eigenvalues -- -1.10583 -1.06569 -1.01306 -0.86432 -0.77360 Alpha occ. eigenvalues -- -0.75058 -0.67029 -0.62711 -0.59303 -0.55812 Alpha occ. eigenvalues -- -0.51107 -0.48006 -0.47747 -0.46791 -0.44888 Alpha occ. eigenvalues -- -0.44015 -0.41200 -0.40379 -0.39863 -0.37074 Alpha occ. eigenvalues -- -0.35648 -0.34337 -0.31920 -0.27790 -0.26410 Alpha occ. eigenvalues -- -0.23307 Alpha virt. eigenvalues -- -0.04928 -0.00053 0.06168 0.06908 0.07273 Alpha virt. eigenvalues -- 0.09863 0.15127 0.15958 0.17243 0.18090 Alpha virt. eigenvalues -- 0.23052 0.24733 0.28290 0.29155 0.29935 Alpha virt. eigenvalues -- 0.31580 0.38756 0.40191 0.47095 0.49992 Alpha virt. eigenvalues -- 0.50167 0.53599 0.54060 0.56986 0.57989 Alpha virt. eigenvalues -- 0.58739 0.59926 0.60900 0.62045 0.62875 Alpha virt. eigenvalues -- 0.63087 0.65482 0.68235 0.70628 0.74075 Alpha virt. eigenvalues -- 0.75133 0.76770 0.79527 0.81684 0.82230 Alpha virt. eigenvalues -- 0.83475 0.86910 0.88105 0.90945 0.91133 Alpha virt. eigenvalues -- 0.92272 0.93688 0.95483 0.98535 0.99807 Alpha virt. eigenvalues -- 1.03601 1.04136 1.06279 1.12776 1.13699 Alpha virt. eigenvalues -- 1.16732 1.21870 1.23102 1.29151 1.29758 Alpha virt. eigenvalues -- 1.30939 1.32681 1.35973 1.38972 1.39758 Alpha virt. eigenvalues -- 1.45257 1.45701 1.47015 1.48009 1.53738 Alpha virt. eigenvalues -- 1.66036 1.68885 1.72620 1.73398 1.75683 Alpha virt. eigenvalues -- 1.76686 1.77586 1.81508 1.84248 1.87246 Alpha virt. eigenvalues -- 1.89482 1.90873 1.91768 1.94616 1.96634 Alpha virt. eigenvalues -- 1.97694 2.02019 2.06742 2.08919 2.12699 Alpha virt. eigenvalues -- 2.13747 2.20620 2.25022 2.27638 2.29535 Alpha virt. eigenvalues -- 2.31994 2.38043 2.41021 2.44295 2.48896 Alpha virt. eigenvalues -- 2.50236 2.55927 2.60843 2.62453 2.64844 Alpha virt. eigenvalues -- 2.68996 2.71545 2.75269 2.79638 2.80949 Alpha virt. eigenvalues -- 2.92238 2.94717 3.01830 3.09888 3.17766 Alpha virt. eigenvalues -- 3.42825 3.85953 3.93871 4.07383 4.09643 Alpha virt. eigenvalues -- 4.17029 4.23128 4.33212 4.42748 4.48528 Alpha virt. eigenvalues -- 4.76016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956604 0.449912 -0.001213 -0.031020 -0.008996 0.508396 2 C 0.449912 5.284620 0.434016 -0.073112 -0.040503 -0.097080 3 C -0.001213 0.434016 4.533877 0.537485 -0.009760 -0.038273 4 C -0.031020 -0.073112 0.537485 4.943982 0.536831 -0.038335 5 C -0.008996 -0.040503 -0.009760 0.536831 4.890107 0.495771 6 C 0.508396 -0.097080 -0.038273 -0.038335 0.495771 5.041454 7 H 0.003471 0.000838 0.004268 -0.041811 0.358170 -0.039773 8 H -0.032739 0.005906 0.000410 0.004311 -0.045786 0.356436 9 C 0.285816 -0.031211 0.006318 0.000419 0.004845 -0.035585 10 O -0.091776 0.001985 0.001109 -0.000002 -0.000070 0.004154 11 O -0.090316 0.004505 -0.000031 0.000001 0.000284 0.000324 12 H 0.011348 -0.000274 -0.000001 0.000001 0.000010 -0.000511 13 H 0.000115 0.006946 -0.035633 0.347949 -0.042898 0.004712 14 H -0.030787 0.342303 -0.044518 0.004590 0.000124 0.005758 15 O 0.004322 -0.056254 0.289416 -0.052265 0.002682 0.000547 16 H 0.000816 -0.002554 -0.031955 0.006124 -0.000208 0.000003 7 8 9 10 11 12 1 C 0.003471 -0.032739 0.285816 -0.091776 -0.090316 0.011348 2 C 0.000838 0.005906 -0.031211 0.001985 0.004505 -0.000274 3 C 0.004268 0.000410 0.006318 0.001109 -0.000031 -0.000001 4 C -0.041811 0.004311 0.000419 -0.000002 0.000001 0.000001 5 C 0.358170 -0.045786 0.004845 -0.000070 0.000284 0.000010 6 C -0.039773 0.356436 -0.035585 0.004154 0.000324 -0.000511 7 H 0.597245 -0.004914 -0.000150 0.000000 -0.000002 0.000000 8 H -0.004914 0.569083 -0.010771 0.000085 0.008602 -0.000258 9 C -0.000150 -0.010771 4.412736 0.567297 0.279668 -0.009606 10 O 0.000000 0.000085 0.567297 8.055159 -0.094679 0.011248 11 O -0.000002 0.008602 0.279668 -0.094679 8.258261 0.220423 12 H 0.000000 -0.000258 -0.009606 0.011248 0.220423 0.354852 13 H -0.006033 -0.000138 0.000009 0.000000 0.000000 0.000000 14 H 0.000016 -0.000156 -0.010786 0.014590 0.000340 -0.000036 15 O -0.000059 0.000002 -0.000084 0.000000 0.000000 0.000000 16 H 0.000005 -0.000001 -0.000025 -0.000004 0.000000 0.000000 13 14 15 16 1 C 0.000115 -0.030787 0.004322 0.000816 2 C 0.006946 0.342303 -0.056254 -0.002554 3 C -0.035633 -0.044518 0.289416 -0.031955 4 C 0.347949 0.004590 -0.052265 0.006124 5 C -0.042898 0.000124 0.002682 -0.000208 6 C 0.004712 0.005758 0.000547 0.000003 7 H -0.006033 0.000016 -0.000059 0.000005 8 H -0.000138 -0.000156 0.000002 -0.000001 9 C 0.000009 -0.010786 -0.000084 -0.000025 10 O 0.000000 0.014590 0.000000 -0.000004 11 O 0.000000 0.000340 0.000000 0.000000 12 H 0.000000 -0.000036 0.000000 0.000000 13 H 0.581539 -0.000146 -0.001138 -0.000309 14 H -0.000146 0.553001 -0.004504 0.005864 15 O -0.001138 -0.004504 8.212009 0.245198 16 H -0.000309 0.005864 0.245198 0.359369 Mulliken atomic charges: 1 1 C 0.066047 2 C -0.230046 3 C 0.354485 4 C -0.145150 5 C -0.140603 6 C -0.168001 7 H 0.128729 8 H 0.149927 9 C 0.541109 10 O -0.469096 11 O -0.587381 12 H 0.412805 13 H 0.145024 14 H 0.164349 15 O -0.639874 16 H 0.417675 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066047 2 C -0.065697 3 C 0.354485 4 C -0.000126 5 C -0.011874 6 C -0.018074 7 H 0.000000 8 H 0.000000 9 C 0.541109 10 O -0.469096 11 O -0.174575 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.222199 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.134181 2 C -0.124438 3 C 0.531545 4 C -0.080318 5 C 0.039181 6 C -0.102981 7 H 0.012663 8 H 0.055777 9 C 1.263228 10 O -0.755720 11 O -0.721156 12 H 0.300092 13 H 0.044019 14 H 0.069962 15 O -0.694947 16 H 0.297274 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.134181 2 C -0.054476 3 C 0.531545 4 C -0.036300 5 C 0.051844 6 C -0.047205 7 H 0.000000 8 H 0.000000 9 C 1.263228 10 O -0.755720 11 O -0.421064 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.397672 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1517.0797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0457 Y= 0.1847 Z= -0.0002 Tot= 0.1903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5175 YY= -51.7314 ZZ= -58.1801 XY= 4.2848 XZ= 0.0010 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6255 YY= 2.4116 ZZ= -4.0371 XY= 4.2848 XZ= 0.0010 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.6028 YYY= -14.6240 ZZZ= -0.0024 XYY= -24.3387 XXY= 8.0377 XXZ= 0.0011 XZZ= 6.7771 YZZ= -5.8549 YYZ= -0.0004 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.2270 YYYY= -458.2414 ZZZZ= -53.7262 XXXY= 7.4412 XXXZ= 0.0291 YYYX= 63.5221 YYYZ= -0.0212 ZZZX= 0.0215 ZZZY= -0.0357 XXYY= -299.9422 XXZZ= -225.1517 YYZZ= -101.8443 XXYZ= -0.0063 YYXZ= 0.0158 ZZXY= 4.8748 N-N= 4.890844031755D+02 E-N=-2.136761188222D+03 KE= 4.915648113152D+02 Exact polarizability: 110.012 -2.078 94.226 -0.003 0.009 29.453 Approx polarizability: 170.794 -2.526 169.129 -0.005 0.017 44.970 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000537401 -0.000213634 -0.000011570 2 6 0.000902368 0.000094603 -0.000001756 3 6 -0.001554648 -0.001078516 0.000000832 4 6 -0.000103205 0.000192739 0.000000111 5 6 0.000367902 -0.000341556 0.000000611 6 6 -0.000294710 0.000372543 -0.000001139 7 1 -0.000085961 0.000204503 0.000000184 8 1 0.000106440 -0.000067860 -0.000000278 9 6 0.000221620 -0.002735179 0.000041575 10 8 -0.000576197 0.001891209 -0.000016100 11 8 0.000800445 0.001304723 -0.000012482 12 1 -0.000142403 -0.000419555 0.000000019 13 1 -0.000030261 -0.000133669 0.000000043 14 1 -0.000038275 0.000078274 0.000000073 15 8 0.001296647 0.001398474 -0.000001052 16 1 -0.000332361 -0.000547098 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002735179 RMS 0.000697946 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0844031755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.0844031755 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) = -496.039322409 A.U. after 10 cycles Convg = 0.9392D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 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. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 77.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19741 -19.18868 -19.13988 -10.32377 -10.25990 Alpha occ. eigenvalues -- -10.21059 -10.20058 -10.19931 -10.19787 -10.19524 Alpha occ. eigenvalues -- -1.10597 -1.06949 -1.01440 -0.86216 -0.77154 Alpha occ. eigenvalues -- -0.74857 -0.66924 -0.62584 -0.59158 -0.55801 Alpha occ. eigenvalues -- -0.50901 -0.48086 -0.47715 -0.46646 -0.44923 Alpha occ. eigenvalues -- -0.43681 -0.41338 -0.40402 -0.39759 -0.36883 Alpha occ. eigenvalues -- -0.35529 -0.34224 -0.31980 -0.28010 -0.26191 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- -0.04842 0.00221 0.05860 0.06225 0.07385 Alpha virt. eigenvalues -- 0.10563 0.15169 0.16515 0.17431 0.19188 Alpha virt. eigenvalues -- 0.22906 0.24792 0.28368 0.29651 0.29995 Alpha virt. eigenvalues -- 0.31580 0.38899 0.40312 0.47248 0.50134 Alpha virt. eigenvalues -- 0.50287 0.53801 0.54214 0.57217 0.58338 Alpha virt. eigenvalues -- 0.58968 0.60333 0.61183 0.61981 0.62893 Alpha virt. eigenvalues -- 0.63346 0.65853 0.68212 0.70740 0.73756 Alpha virt. eigenvalues -- 0.75007 0.76974 0.79310 0.81863 0.82931 Alpha virt. eigenvalues -- 0.83504 0.87201 0.88173 0.90883 0.91510 Alpha virt. eigenvalues -- 0.92321 0.93935 0.95071 0.98461 0.99643 Alpha virt. eigenvalues -- 1.03666 1.03817 1.06469 1.12653 1.14029 Alpha virt. eigenvalues -- 1.16834 1.21885 1.23311 1.29052 1.29793 Alpha virt. eigenvalues -- 1.31100 1.32791 1.35881 1.39172 1.39703 Alpha virt. eigenvalues -- 1.45514 1.45892 1.47345 1.48292 1.53662 Alpha virt. eigenvalues -- 1.66019 1.69001 1.72249 1.73396 1.75766 Alpha virt. eigenvalues -- 1.76803 1.77433 1.81432 1.84126 1.87230 Alpha virt. eigenvalues -- 1.89423 1.90947 1.91969 1.94827 1.96619 Alpha virt. eigenvalues -- 1.97779 2.02108 2.06769 2.09068 2.12917 Alpha virt. eigenvalues -- 2.13911 2.20895 2.25132 2.27853 2.29773 Alpha virt. eigenvalues -- 2.32108 2.38061 2.40782 2.44255 2.48913 Alpha virt. eigenvalues -- 2.50231 2.55927 2.60869 2.62787 2.64994 Alpha virt. eigenvalues -- 2.69019 2.71667 2.75392 2.79866 2.81095 Alpha virt. eigenvalues -- 2.92161 2.94535 3.01714 3.09879 3.17860 Alpha virt. eigenvalues -- 3.43016 3.85960 3.93525 4.07608 4.09947 Alpha virt. eigenvalues -- 4.17192 4.23102 4.33384 4.42841 4.48516 Alpha virt. eigenvalues -- 4.76155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.957184 0.448464 -0.001836 -0.031322 -0.009127 0.509644 2 C 0.448464 5.288380 0.436999 -0.072189 -0.040222 -0.096290 3 C -0.001836 0.436999 4.548109 0.536532 -0.010035 -0.038916 4 C -0.031322 -0.072189 0.536532 4.937903 0.537997 -0.038461 5 C -0.009127 -0.040222 -0.010035 0.537997 4.881119 0.495646 6 C 0.509644 -0.096290 -0.038916 -0.038461 0.495646 5.034046 7 H 0.003266 0.000857 0.004132 -0.039795 0.361101 -0.037033 8 H -0.033281 0.005651 0.000446 0.004155 -0.042503 0.358698 9 C 0.288431 -0.031641 0.006302 0.000401 0.004883 -0.035829 10 O -0.092888 0.001782 0.001111 0.000000 -0.000073 0.004144 11 O -0.089545 0.004534 -0.000031 0.000001 0.000276 0.000296 12 H 0.011404 -0.000283 -0.000001 0.000001 0.000010 -0.000486 13 H 0.000142 0.006754 -0.037828 0.349751 -0.040192 0.004644 14 H -0.031512 0.339163 -0.047462 0.004758 0.000043 0.006056 15 O 0.004355 -0.057028 0.284716 -0.051323 0.002613 0.000536 16 H 0.000821 -0.002570 -0.033565 0.006218 -0.000217 0.000007 7 8 9 10 11 12 1 C 0.003266 -0.033281 0.288431 -0.092888 -0.089545 0.011404 2 C 0.000857 0.005651 -0.031641 0.001782 0.004534 -0.000283 3 C 0.004132 0.000446 0.006302 0.001111 -0.000031 -0.000001 4 C -0.039795 0.004155 0.000401 0.000000 0.000001 0.000001 5 C 0.361101 -0.042503 0.004883 -0.000073 0.000276 0.000010 6 C -0.037033 0.358698 -0.035829 0.004144 0.000296 -0.000486 7 H 0.566637 -0.004547 -0.000146 0.000000 -0.000002 0.000000 8 H -0.004547 0.548299 -0.010351 0.000084 0.008032 -0.000238 9 C -0.000146 -0.010351 4.408578 0.564671 0.285619 -0.009562 10 O 0.000000 0.000084 0.564671 8.074809 -0.094619 0.010929 11 O -0.000002 0.008032 0.285619 -0.094619 8.242638 0.220215 12 H 0.000000 -0.000238 -0.009562 0.010929 0.220215 0.356414 13 H -0.005721 -0.000134 0.000009 0.000000 0.000000 0.000000 14 H 0.000016 -0.000156 -0.011525 0.015339 0.000348 -0.000037 15 O -0.000057 0.000002 -0.000084 0.000000 0.000000 0.000000 16 H 0.000005 -0.000001 -0.000027 -0.000005 0.000000 0.000000 13 14 15 16 1 C 0.000142 -0.031512 0.004355 0.000821 2 C 0.006754 0.339163 -0.057028 -0.002570 3 C -0.037828 -0.047462 0.284716 -0.033565 4 C 0.349751 0.004758 -0.051323 0.006218 5 C -0.040192 0.000043 0.002613 -0.000217 6 C 0.004644 0.006056 0.000536 0.000007 7 H -0.005721 0.000016 -0.000057 0.000005 8 H -0.000134 -0.000156 0.000002 -0.000001 9 C 0.000009 -0.011525 -0.000084 -0.000027 10 O 0.000000 0.015339 0.000000 -0.000005 11 O 0.000000 0.000348 0.000000 0.000000 12 H 0.000000 -0.000037 0.000000 0.000000 13 H 0.572110 -0.000149 -0.001152 -0.000318 14 H -0.000149 0.578176 -0.004725 0.006394 15 O -0.001152 -0.004725 8.221881 0.243112 16 H -0.000318 0.006394 0.243112 0.372771 Mulliken atomic charges: 1 1 C 0.065801 2 C -0.232360 3 C 0.351327 4 C -0.144626 5 C -0.141318 6 C -0.166702 7 H 0.151289 8 H 0.165844 9 C 0.540270 10 O -0.485285 11 O -0.577762 12 H 0.411635 13 H 0.152083 14 H 0.145275 15 O -0.642847 16 H 0.407375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065801 2 C -0.087085 3 C 0.351327 4 C 0.007457 5 C 0.009970 6 C -0.000857 7 H 0.000000 8 H 0.000000 9 C 0.540270 10 O -0.485285 11 O -0.166127 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.235472 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.151282 2 C -0.120004 3 C 0.517322 4 C -0.072762 5 C 0.037863 6 C -0.091376 7 H 0.031382 8 H 0.066782 9 C 1.278915 10 O -0.779983 11 O -0.714058 12 H 0.299498 13 H 0.049823 14 H 0.057181 15 O -0.692041 16 H 0.282738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.151282 2 C -0.062823 3 C 0.517322 4 C -0.022938 5 C 0.069245 6 C -0.024593 7 H 0.000000 8 H 0.000000 9 C 1.278915 10 O -0.779983 11 O -0.414559 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.409302 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1516.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0665 Y= 1.0889 Z= -0.0001 Tot= 1.0909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.6280 YY= -51.3653 ZZ= -58.1607 XY= 3.9624 XZ= 0.0010 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4234 YY= 2.6860 ZZ= -4.1094 XY= 3.9624 XZ= 0.0010 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.6897 YYY= -9.1452 ZZZ= -0.0023 XYY= -24.8243 XXY= 11.3738 XXZ= 0.0015 XZZ= 6.7499 YZZ= -5.3790 YYZ= 0.0001 XYZ= -0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.9193 YYYY= -452.6205 ZZZZ= -53.6793 XXXY= 5.5820 XXXZ= 0.0288 YYYX= 60.1206 YYYZ= -0.0206 ZZZX= 0.0215 ZZZY= -0.0356 XXYY= -300.6249 XXZZ= -225.1506 YYZZ= -101.5414 XXYZ= -0.0063 YYXZ= 0.0154 ZZXY= 4.6621 N-N= 4.890844031755D+02 E-N=-2.136813185113D+03 KE= 4.915703935226D+02 Exact polarizability: 110.094 -2.244 94.020 -0.003 0.009 29.447 Approx polarizability: 171.032 -3.119 168.663 -0.005 0.017 44.959 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417327 0.000112742 -0.000011615 2 6 -0.000646993 -0.000130094 -0.000001633 3 6 0.001563753 0.001270915 0.000000850 4 6 -0.000072160 -0.000304979 0.000000092 5 6 -0.000128378 0.000373720 0.000000834 6 6 0.000160898 -0.000147937 -0.000001200 7 1 0.000064310 -0.000158490 0.000000052 8 1 -0.000118917 0.000040256 -0.000000324 9 6 -0.000166534 0.002695174 0.000042340 10 8 0.000571273 -0.001931118 -0.000016233 11 8 -0.000709221 -0.001276210 -0.000012906 12 1 0.000045669 0.000444888 -0.000000047 13 1 0.000083474 0.000139313 0.000000007 14 1 -0.000035867 -0.000083747 -0.000000025 15 8 -0.001308385 -0.001500040 -0.000000967 16 1 0.000279750 0.000455607 0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002695174 RMS 0.000692128 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0844031755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.0844031755 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) = -496.038733469 A.U. after 8 cycles Convg = 0.4213D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 9.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 77.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19787 -19.18673 -19.13888 -10.32320 -10.26018 Alpha occ. eigenvalues -- -10.21144 -10.20200 -10.20038 -10.19937 -10.19723 Alpha occ. eigenvalues -- -1.10589 -1.06757 -1.01373 -0.86322 -0.77256 Alpha occ. eigenvalues -- -0.74957 -0.66975 -0.62645 -0.59229 -0.55806 Alpha occ. eigenvalues -- -0.51001 -0.48038 -0.47734 -0.46721 -0.44904 Alpha occ. eigenvalues -- -0.43848 -0.41265 -0.40391 -0.39804 -0.36983 Alpha occ. eigenvalues -- -0.35596 -0.34280 -0.31949 -0.27900 -0.26301 Alpha occ. eigenvalues -- -0.23269 Alpha virt. eigenvalues -- -0.04885 0.00085 0.06195 0.06387 0.07334 Alpha virt. eigenvalues -- 0.10235 0.15179 0.16200 0.17336 0.18628 Alpha virt. eigenvalues -- 0.22983 0.24763 0.28328 0.29403 0.29965 Alpha virt. eigenvalues -- 0.31575 0.38827 0.40251 0.47170 0.50051 Alpha virt. eigenvalues -- 0.50241 0.53697 0.54143 0.57107 0.58164 Alpha virt. eigenvalues -- 0.58844 0.60150 0.61032 0.62009 0.62872 Alpha virt. eigenvalues -- 0.63227 0.65670 0.68224 0.70682 0.73929 Alpha virt. eigenvalues -- 0.75063 0.76870 0.79420 0.81815 0.82583 Alpha virt. eigenvalues -- 0.83452 0.87075 0.88126 0.90929 0.91298 Alpha virt. eigenvalues -- 0.92301 0.93807 0.95277 0.98500 0.99726 Alpha virt. eigenvalues -- 1.03633 1.03978 1.06367 1.12718 1.13863 Alpha virt. eigenvalues -- 1.16782 1.21878 1.23208 1.29105 1.29776 Alpha virt. eigenvalues -- 1.31015 1.32735 1.35928 1.39071 1.39731 Alpha virt. eigenvalues -- 1.45388 1.45798 1.47179 1.48150 1.53701 Alpha virt. eigenvalues -- 1.66029 1.68944 1.72436 1.73399 1.75726 Alpha virt. eigenvalues -- 1.76746 1.77509 1.81470 1.84188 1.87238 Alpha virt. eigenvalues -- 1.89453 1.90916 1.91864 1.94721 1.96628 Alpha virt. eigenvalues -- 1.97736 2.02065 2.06754 2.08994 2.12808 Alpha virt. eigenvalues -- 2.13831 2.20757 2.25077 2.27745 2.29655 Alpha virt. eigenvalues -- 2.32052 2.38055 2.40899 2.44275 2.48905 Alpha virt. eigenvalues -- 2.50234 2.55928 2.60857 2.62621 2.64919 Alpha virt. eigenvalues -- 2.69006 2.71607 2.75332 2.79755 2.81019 Alpha virt. eigenvalues -- 2.92202 2.94625 3.01772 3.09884 3.17813 Alpha virt. eigenvalues -- 3.42921 3.85957 3.93700 4.07501 4.09792 Alpha virt. eigenvalues -- 4.17111 4.23115 4.33299 4.42794 4.48521 Alpha virt. eigenvalues -- 4.76086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956895 0.449160 -0.001509 -0.031182 -0.009054 0.509068 2 C 0.449160 5.286509 0.435480 -0.072636 -0.040365 -0.096688 3 C -0.001509 0.435480 4.540923 0.537072 -0.009888 -0.038595 4 C -0.031182 -0.072636 0.537072 4.940867 0.537411 -0.038395 5 C -0.009054 -0.040365 -0.009888 0.537411 4.885525 0.495704 6 C 0.509068 -0.096688 -0.038595 -0.038395 0.495704 5.037659 7 H 0.003366 0.000848 0.004199 -0.040793 0.359759 -0.038382 8 H -0.033024 0.005777 0.000428 0.004232 -0.044121 0.357631 9 C 0.287099 -0.031422 0.006309 0.000410 0.004863 -0.035702 10 O -0.092328 0.001885 0.001110 -0.000001 -0.000071 0.004150 11 O -0.089922 0.004520 -0.000031 0.000001 0.000280 0.000310 12 H 0.011375 -0.000279 -0.000001 0.000001 0.000010 -0.000498 13 H 0.000128 0.006850 -0.036737 0.348866 -0.041540 0.004678 14 H -0.031157 0.340827 -0.045965 0.004674 0.000084 0.005904 15 O 0.004340 -0.056644 0.287040 -0.051798 0.002648 0.000542 16 H 0.000819 -0.002561 -0.032753 0.006172 -0.000212 0.000005 7 8 9 10 11 12 1 C 0.003366 -0.033024 0.287099 -0.092328 -0.089922 0.011375 2 C 0.000848 0.005777 -0.031422 0.001885 0.004520 -0.000279 3 C 0.004199 0.000428 0.006309 0.001110 -0.000031 -0.000001 4 C -0.040793 0.004232 0.000410 -0.000001 0.000001 0.000001 5 C 0.359759 -0.044121 0.004863 -0.000071 0.000280 0.000010 6 C -0.038382 0.357631 -0.035702 0.004150 0.000310 -0.000498 7 H 0.581701 -0.004727 -0.000148 0.000000 -0.000002 0.000000 8 H -0.004727 0.558573 -0.010557 0.000084 0.008315 -0.000248 9 C -0.000148 -0.010557 4.410673 0.565977 0.282632 -0.009585 10 O 0.000000 0.000084 0.565977 8.064990 -0.094648 0.011089 11 O -0.000002 0.008315 0.282632 -0.094648 8.250457 0.220321 12 H 0.000000 -0.000248 -0.009585 0.011089 0.220321 0.355632 13 H -0.005874 -0.000136 0.000009 0.000000 0.000000 0.000000 14 H 0.000016 -0.000156 -0.011146 0.014961 0.000344 -0.000036 15 O -0.000058 0.000002 -0.000084 0.000000 0.000000 0.000000 16 H 0.000005 -0.000001 -0.000026 -0.000004 0.000000 0.000000 13 14 15 16 1 C 0.000128 -0.031157 0.004340 0.000819 2 C 0.006850 0.340827 -0.056644 -0.002561 3 C -0.036737 -0.045965 0.287040 -0.032753 4 C 0.348866 0.004674 -0.051798 0.006172 5 C -0.041540 0.000084 0.002648 -0.000212 6 C 0.004678 0.005904 0.000542 0.000005 7 H -0.005874 0.000016 -0.000058 0.000005 8 H -0.000136 -0.000156 0.000002 -0.000001 9 C 0.000009 -0.011146 -0.000084 -0.000026 10 O 0.000000 0.014961 0.000000 -0.000004 11 O 0.000000 0.000344 0.000000 0.000000 12 H 0.000000 -0.000036 0.000000 0.000000 13 H 0.576804 -0.000148 -0.001147 -0.000313 14 H -0.000148 0.565413 -0.004612 0.006123 15 O -0.001147 -0.004612 8.216975 0.244200 16 H -0.000313 0.006123 0.244200 0.365992 Mulliken atomic charges: 1 1 C 0.065925 2 C -0.231262 3 C 0.352916 4 C -0.144900 5 C -0.141031 6 C -0.167392 7 H 0.140089 8 H 0.157927 9 C 0.540696 10 O -0.477194 11 O -0.582577 12 H 0.412220 13 H 0.148559 14 H 0.154875 15 O -0.641405 16 H 0.412554 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065925 2 C -0.076387 3 C 0.352916 4 C 0.003659 5 C -0.000943 6 C -0.009465 7 H 0.000000 8 H 0.000000 9 C 0.540696 10 O -0.477194 11 O -0.170357 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.228851 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.142725 2 C -0.122236 3 C 0.524415 4 C -0.076497 5 C 0.038437 6 C -0.097197 7 H 0.022080 8 H 0.061302 9 C 1.271102 10 O -0.767875 11 O -0.717610 12 H 0.299792 13 H 0.046920 14 H 0.063609 15 O -0.693570 16 H 0.290053 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.142725 2 C -0.058627 3 C 0.524415 4 C -0.029576 5 C 0.060517 6 C -0.035896 7 H 0.000000 8 H 0.000000 9 C 1.271102 10 O -0.767875 11 O -0.417818 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.403516 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1516.9757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0559 Y= 0.6370 Z= -0.1416 Tot= 0.6550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5732 YY= -51.5454 ZZ= -58.1704 XY= 4.1231 XZ= 0.0212 YZ= -0.0184 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5231 YY= 2.5509 ZZ= -4.0740 XY= 4.1231 XZ= 0.0212 YZ= -0.0184 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.6479 YYY= -11.8808 ZZZ= -0.1685 XYY= -24.5840 XXY= 9.7080 XXZ= -0.5156 XZZ= 6.7636 YZZ= -5.6169 YYZ= -0.2517 XYZ= 0.0277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.5802 YYYY= -455.3877 ZZZZ= -53.7028 XXXY= 6.5066 XXXZ= 0.0893 YYYX= 61.8175 YYYZ= -0.1731 ZZZX= 0.0548 ZZZY= -0.0637 XXYY= -300.2754 XXZZ= -225.1513 YYZZ= -101.6913 XXYZ= 0.0642 YYXZ= 0.1139 ZZXY= 4.7682 N-N= 4.890844031755D+02 E-N=-2.136787409227D+03 KE= 4.915675807592D+02 Exact polarizability: 110.047 -2.163 94.119 -0.005 0.012 29.450 Approx polarizability: 170.899 -2.829 168.889 -0.007 0.028 44.965 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066866 -0.000043081 -0.000057686 2 6 0.000126078 -0.000018015 0.000302716 3 6 0.000008558 0.000102896 -0.000300471 4 6 -0.000084031 -0.000062346 0.000244332 5 6 0.000122465 0.000017635 0.000203511 6 6 -0.000068774 0.000107119 0.000230121 7 1 -0.000007335 0.000004242 -0.000214094 8 1 -0.000010676 -0.000022076 -0.000232631 9 6 0.000035448 -0.000028178 -0.000544009 10 8 -0.000006430 -0.000000737 0.000678222 11 8 0.000043870 0.000007065 0.000699727 12 1 -0.000049030 0.000013222 -0.000651168 13 1 0.000027815 0.000000382 -0.000235836 14 1 -0.000038667 0.000010574 -0.000237998 15 8 -0.000002052 -0.000059985 0.000767852 16 1 -0.000030373 -0.000028717 -0.000652587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767852 RMS 0.000263284 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. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0844031755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 489.0844031755 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) = -496.038733238 A.U. after 8 cycles Convg = 0.5060D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 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. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 77.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19787 -19.18673 -19.13888 -10.32320 -10.26018 Alpha occ. eigenvalues -- -10.21144 -10.20200 -10.20038 -10.19937 -10.19723 Alpha occ. eigenvalues -- -1.10589 -1.06757 -1.01373 -0.86322 -0.77256 Alpha occ. eigenvalues -- -0.74957 -0.66975 -0.62645 -0.59229 -0.55806 Alpha occ. eigenvalues -- -0.51001 -0.48038 -0.47734 -0.46721 -0.44904 Alpha occ. eigenvalues -- -0.43848 -0.41265 -0.40391 -0.39804 -0.36983 Alpha occ. eigenvalues -- -0.35596 -0.34280 -0.31949 -0.27900 -0.26301 Alpha occ. eigenvalues -- -0.23269 Alpha virt. eigenvalues -- -0.04885 0.00085 0.06195 0.06387 0.07334 Alpha virt. eigenvalues -- 0.10235 0.15179 0.16200 0.17336 0.18628 Alpha virt. eigenvalues -- 0.22983 0.24763 0.28328 0.29403 0.29965 Alpha virt. eigenvalues -- 0.31575 0.38827 0.40251 0.47170 0.50051 Alpha virt. eigenvalues -- 0.50241 0.53697 0.54143 0.57108 0.58164 Alpha virt. eigenvalues -- 0.58844 0.60150 0.61032 0.62008 0.62873 Alpha virt. eigenvalues -- 0.63227 0.65670 0.68224 0.70682 0.73929 Alpha virt. eigenvalues -- 0.75063 0.76870 0.79420 0.81815 0.82583 Alpha virt. eigenvalues -- 0.83452 0.87075 0.88126 0.90929 0.91298 Alpha virt. eigenvalues -- 0.92301 0.93807 0.95277 0.98500 0.99726 Alpha virt. eigenvalues -- 1.03633 1.03979 1.06367 1.12718 1.13863 Alpha virt. eigenvalues -- 1.16782 1.21878 1.23208 1.29105 1.29776 Alpha virt. eigenvalues -- 1.31015 1.32735 1.35928 1.39071 1.39731 Alpha virt. eigenvalues -- 1.45388 1.45798 1.47179 1.48150 1.53701 Alpha virt. eigenvalues -- 1.66029 1.68944 1.72436 1.73398 1.75726 Alpha virt. eigenvalues -- 1.76746 1.77509 1.81470 1.84188 1.87238 Alpha virt. eigenvalues -- 1.89453 1.90916 1.91864 1.94721 1.96628 Alpha virt. eigenvalues -- 1.97736 2.02065 2.06754 2.08994 2.12808 Alpha virt. eigenvalues -- 2.13831 2.20758 2.25077 2.27745 2.29655 Alpha virt. eigenvalues -- 2.32052 2.38055 2.40899 2.44275 2.48905 Alpha virt. eigenvalues -- 2.50234 2.55928 2.60857 2.62621 2.64919 Alpha virt. eigenvalues -- 2.69006 2.71607 2.75332 2.79756 2.81019 Alpha virt. eigenvalues -- 2.92202 2.94625 3.01772 3.09884 3.17813 Alpha virt. eigenvalues -- 3.42921 3.85957 3.93700 4.07501 4.09792 Alpha virt. eigenvalues -- 4.17111 4.23115 4.33299 4.42794 4.48521 Alpha virt. eigenvalues -- 4.76086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956900 0.449158 -0.001509 -0.031182 -0.009054 0.509067 2 C 0.449158 5.286512 0.435480 -0.072636 -0.040365 -0.096688 3 C -0.001509 0.435480 4.540925 0.537071 -0.009888 -0.038594 4 C -0.031182 -0.072636 0.537071 4.940865 0.537411 -0.038395 5 C -0.009054 -0.040365 -0.009888 0.537411 4.885523 0.495703 6 C 0.509067 -0.096688 -0.038594 -0.038395 0.495703 5.037660 7 H 0.003366 0.000848 0.004199 -0.040792 0.359759 -0.038382 8 H -0.033025 0.005777 0.000428 0.004232 -0.044121 0.357632 9 C 0.287096 -0.031421 0.006309 0.000410 0.004863 -0.035702 10 O -0.092328 0.001885 0.001110 -0.000001 -0.000071 0.004150 11 O -0.089922 0.004520 -0.000031 0.000001 0.000280 0.000310 12 H 0.011375 -0.000279 -0.000001 0.000001 0.000010 -0.000498 13 H 0.000128 0.006850 -0.036737 0.348866 -0.041540 0.004678 14 H -0.031158 0.340827 -0.045966 0.004674 0.000084 0.005904 15 O 0.004340 -0.056644 0.287040 -0.051798 0.002648 0.000542 16 H 0.000819 -0.002561 -0.032753 0.006172 -0.000212 0.000005 7 8 9 10 11 12 1 C 0.003366 -0.033025 0.287096 -0.092328 -0.089922 0.011375 2 C 0.000848 0.005777 -0.031421 0.001885 0.004520 -0.000279 3 C 0.004199 0.000428 0.006309 0.001110 -0.000031 -0.000001 4 C -0.040792 0.004232 0.000410 -0.000001 0.000001 0.000001 5 C 0.359759 -0.044121 0.004863 -0.000071 0.000280 0.000010 6 C -0.038382 0.357632 -0.035702 0.004150 0.000310 -0.000498 7 H 0.581697 -0.004727 -0.000148 0.000000 -0.000002 0.000000 8 H -0.004727 0.558571 -0.010556 0.000084 0.008315 -0.000248 9 C -0.000148 -0.010556 4.410684 0.565975 0.282632 -0.009585 10 O 0.000000 0.000084 0.565975 8.064993 -0.094648 0.011089 11 O -0.000002 0.008315 0.282632 -0.094648 8.250455 0.220321 12 H 0.000000 -0.000248 -0.009585 0.011089 0.220321 0.355631 13 H -0.005874 -0.000136 0.000009 0.000000 0.000000 0.000000 14 H 0.000016 -0.000156 -0.011146 0.014961 0.000344 -0.000036 15 O -0.000058 0.000002 -0.000084 0.000000 0.000000 0.000000 16 H 0.000005 -0.000001 -0.000026 -0.000004 0.000000 0.000000 13 14 15 16 1 C 0.000128 -0.031158 0.004340 0.000819 2 C 0.006850 0.340827 -0.056644 -0.002561 3 C -0.036737 -0.045966 0.287040 -0.032753 4 C 0.348866 0.004674 -0.051798 0.006172 5 C -0.041540 0.000084 0.002648 -0.000212 6 C 0.004678 0.005904 0.000542 0.000005 7 H -0.005874 0.000016 -0.000058 0.000005 8 H -0.000136 -0.000156 0.000002 -0.000001 9 C 0.000009 -0.011146 -0.000084 -0.000026 10 O 0.000000 0.014961 0.000000 -0.000004 11 O 0.000000 0.000344 0.000000 0.000000 12 H 0.000000 -0.000036 0.000000 0.000000 13 H 0.576801 -0.000148 -0.001147 -0.000313 14 H -0.000148 0.565417 -0.004612 0.006123 15 O -0.001147 -0.004612 8.216975 0.244200 16 H -0.000313 0.006123 0.244200 0.365995 Mulliken atomic charges: 1 1 C 0.065927 2 C -0.231263 3 C 0.352915 4 C -0.144900 5 C -0.141031 6 C -0.167392 7 H 0.140092 8 H 0.157928 9 C 0.540689 10 O -0.477194 11 O -0.582574 12 H 0.412221 13 H 0.148561 14 H 0.154872 15 O -0.641404 16 H 0.412552 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065927 2 C -0.076391 3 C 0.352915 4 C 0.003661 5 C -0.000939 6 C -0.009464 7 H 0.000000 8 H 0.000000 9 C 0.540689 10 O -0.477194 11 O -0.170353 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.228852 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.142729 2 C -0.122235 3 C 0.524413 4 C -0.076495 5 C 0.038437 6 C -0.097195 7 H 0.022083 8 H 0.061303 9 C 1.271101 10 O -0.767877 11 O -0.717609 12 H 0.299793 13 H 0.046922 14 H 0.063607 15 O -0.693567 16 H 0.290050 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.142729 2 C -0.058629 3 C 0.524413 4 C -0.029573 5 C 0.060520 6 C -0.035893 7 H 0.000000 8 H 0.000000 9 C 1.271101 10 O -0.767877 11 O -0.417816 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.403517 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1516.9756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0559 Y= 0.6371 Z= 0.1413 Tot= 0.6550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5731 YY= -51.5454 ZZ= -58.1704 XY= 4.1231 XZ= -0.0192 YZ= 0.0211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5232 YY= 2.5509 ZZ= -4.0741 XY= 4.1231 XZ= -0.0192 YZ= 0.0211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.6478 YYY= -11.8802 ZZZ= 0.1638 XYY= -24.5841 XXY= 9.7084 XXZ= 0.5182 XZZ= 6.7635 YZZ= -5.6167 YYZ= 0.2514 XYZ= -0.0395 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.5791 YYYY= -455.3871 ZZZZ= -53.7028 XXXY= 6.5063 XXXZ= -0.0314 YYYX= 61.8169 YYYZ= 0.1313 ZZZX= -0.0118 ZZZY= -0.0076 XXYY= -300.2753 XXZZ= -225.1513 YYZZ= -101.6911 XXYZ= -0.0768 YYXZ= -0.0828 ZZXY= 4.7682 N-N= 4.890844031755D+02 E-N=-2.136787420754D+03 KE= 4.915675828419D+02 Exact polarizability: 110.047 -2.163 94.119 -0.001 0.007 29.450 Approx polarizability: 170.899 -2.829 168.889 -0.002 0.006 44.965 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066650 -0.000043014 0.000034501 2 6 0.000125807 -0.000018017 -0.000306111 3 6 0.000008870 0.000103031 0.000302151 4 6 -0.000084016 -0.000062275 -0.000244128 5 6 0.000122347 0.000017747 -0.000202060 6 6 -0.000068781 0.000107140 -0.000232456 7 1 -0.000007296 0.000004101 0.000214329 8 1 -0.000010682 -0.000022125 0.000232029 9 6 0.000035394 -0.000027241 0.000627919 10 8 -0.000006212 -0.000001361 -0.000710556 11 8 0.000043612 0.000006853 -0.000725113 12 1 -0.000049011 0.000013169 0.000651142 13 1 0.000027882 0.000000341 0.000235887 14 1 -0.000038652 0.000010459 0.000238048 15 8 -0.000002414 -0.000059984 -0.000769877 16 1 -0.000030199 -0.000028824 0.000654295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769877 RMS 0.000270533 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.7171412556D-03 Isotropic polarizability= 77.88 Bohr**3. 1 2 3 1 0.110057D+03 2 -0.216411D+01 0.941202D+02 3 -0.284908D-02 0.956749D-02 0.294499D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.9268119849D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 5.2354614034D-03 Max difference in off-diagonal hyperpolarizabilities= 1.0212142740D-01 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.322711D+03 K= 2 block: 1 2 1 -0.217015D+02 2 0.438507D+02 0.542672D+02 K= 3 block: 1 2 3 1 -0.173554D-01 2 0.551683D-02 -0.184223D-02 3 -0.993337D+00 0.135947D+01 -0.346487D-02 Full mass-weighted force constant matrix: Low frequencies --- -6.4220 0.0006 0.0010 0.0011 6.9860 12.3077 Low frequencies --- 65.3395 156.6318 188.3847 Diagonal vibrational polarizability: 20.8572360 8.5190673 44.2227498 Diagonal vibrational hyperpolarizability: -85.5223795 5.5841506 -0.0484947 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 -- 65.3382 156.6265 188.3836 Red. masses -- 9.1774 5.0427 6.7264 Frc consts -- 0.0231 0.0729 0.1406 IR Inten -- 1.3308 0.0043 2.7368 Raman Activ -- 0.1478 2.4434 0.2017 Depolar (P) -- 0.7500 0.7500 0.5577 Depolar (U) -- 0.8571 0.8571 0.7160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.31 -0.02 -0.21 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.33 -0.09 -0.15 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 0.04 -0.07 0.00 0.00 4 6 0.00 0.00 0.08 0.00 0.00 -0.20 0.05 0.03 0.00 5 6 0.00 0.00 0.20 0.00 0.00 -0.08 0.12 -0.06 0.00 6 6 0.00 0.00 0.16 0.00 0.00 0.18 0.07 -0.19 0.00 7 1 0.00 0.00 0.31 0.00 0.00 -0.24 0.22 -0.03 0.00 8 1 0.00 0.00 0.23 0.00 0.00 0.18 0.14 -0.27 0.00 9 6 0.00 0.00 0.03 0.00 0.00 0.03 0.05 -0.02 0.00 10 8 0.00 0.00 0.43 0.00 0.00 -0.19 0.33 0.06 0.00 11 8 0.00 0.00 -0.50 0.00 0.00 -0.12 -0.18 0.20 0.00 12 1 0.00 0.00 -0.42 0.00 0.00 -0.40 -0.08 0.41 0.00 13 1 0.00 0.00 0.08 0.00 0.00 -0.49 0.08 0.10 0.00 14 1 0.00 0.00 -0.11 0.00 0.00 0.41 -0.20 -0.18 0.00 15 8 0.00 0.00 -0.22 0.00 0.00 -0.11 -0.23 0.18 0.00 16 1 0.00 0.00 -0.30 0.00 0.00 0.05 -0.40 0.10 0.00 4 5 6 A A A Frequencies -- 237.8124 359.1562 376.6000 Red. masses -- 4.2075 6.6105 1.1064 Frc consts -- 0.1402 0.5024 0.0925 IR Inten -- 0.7292 9.4469 124.0371 Raman Activ -- 2.1246 3.5677 2.9263 Depolar (P) -- 0.7500 0.3713 0.7500 Depolar (U) -- 0.8571 0.5415 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.04 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.23 -0.01 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.13 -0.08 -0.05 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.26 -0.15 -0.08 0.00 0.00 0.00 0.03 5 6 0.00 0.00 -0.01 -0.19 -0.06 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.27 -0.14 0.01 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 -0.07 -0.22 -0.07 0.00 0.00 0.00 0.03 8 1 0.00 0.00 -0.57 -0.23 0.11 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.18 0.07 0.00 0.00 0.00 0.00 10 8 0.00 0.00 -0.01 0.15 0.06 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.03 0.41 -0.10 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.27 -0.38 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.37 -0.17 -0.14 0.00 0.00 0.00 0.08 14 1 0.00 0.00 0.32 -0.01 0.00 0.00 0.00 0.00 -0.06 15 8 0.00 0.00 -0.25 -0.24 0.12 0.00 0.00 0.00 -0.08 16 1 0.00 0.00 -0.41 -0.45 0.03 0.00 0.00 0.00 0.99 7 8 9 A A A Frequencies -- 409.5356 437.2121 507.8200 Red. masses -- 6.1048 3.2216 6.3792 Frc consts -- 0.6033 0.3628 0.9693 IR Inten -- 4.6477 5.2472 0.6327 Raman Activ -- 1.8262 0.4841 1.8673 Depolar (P) -- 0.4795 0.7500 0.7344 Depolar (U) -- 0.6482 0.8571 0.8469 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 0.00 0.20 -0.04 -0.05 0.00 2 6 -0.15 0.18 0.00 0.00 0.00 -0.20 -0.19 0.03 0.00 3 6 -0.17 0.19 0.00 0.00 0.00 0.06 -0.24 -0.03 0.00 4 6 -0.23 0.19 0.00 0.00 0.00 0.19 0.05 0.08 0.00 5 6 -0.06 0.06 0.00 0.00 0.00 -0.25 0.24 -0.04 0.00 6 6 -0.06 -0.02 0.00 0.00 0.00 0.06 0.20 -0.07 0.00 7 1 0.07 0.10 0.00 0.00 0.00 -0.57 0.31 -0.02 0.00 8 1 -0.09 0.01 0.00 0.00 0.00 0.05 0.30 -0.17 0.00 9 6 0.08 -0.15 0.00 0.00 0.00 0.12 -0.01 0.17 0.00 10 8 0.30 -0.09 0.00 0.00 0.00 -0.03 -0.14 0.16 0.00 11 8 -0.01 -0.07 0.00 0.00 0.00 -0.02 0.20 0.07 0.00 12 1 0.02 0.00 0.00 0.00 0.00 -0.30 0.07 -0.18 0.00 13 1 -0.20 0.30 0.00 0.00 0.00 0.30 0.14 0.43 0.00 14 1 -0.34 0.12 0.00 0.00 0.00 -0.53 -0.24 0.01 0.00 15 8 0.16 -0.17 0.00 0.00 0.00 -0.01 -0.11 -0.28 0.00 16 1 0.56 -0.01 0.00 0.00 0.00 -0.12 0.17 -0.17 0.00 10 11 12 A A A Frequencies -- 530.0388 557.2680 631.0368 Red. masses -- 2.7841 6.3312 1.4787 Frc consts -- 0.4608 1.1584 0.3469 IR Inten -- 8.4307 0.6612 84.6776 Raman Activ -- 2.6288 3.8177 4.9020 Depolar (P) -- 0.7500 0.3723 0.7500 Depolar (U) -- 0.8571 0.5426 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.06 0.23 0.00 0.00 0.00 -0.10 2 6 0.00 0.00 0.02 0.03 0.21 0.00 0.00 0.00 -0.03 3 6 0.00 0.00 0.26 -0.11 -0.16 0.00 0.00 0.00 0.14 4 6 0.00 0.00 0.01 0.10 -0.12 0.00 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.07 -0.01 0.00 0.00 0.00 0.03 6 6 0.00 0.00 0.16 0.17 0.31 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.35 -0.19 -0.08 0.00 0.00 0.00 -0.01 8 1 0.00 0.00 0.29 0.08 0.41 0.00 0.00 0.00 0.05 9 6 0.00 0.00 -0.17 0.00 -0.12 0.00 0.00 0.00 0.02 10 8 0.00 0.00 0.04 0.15 -0.10 0.00 0.00 0.00 0.02 11 8 0.00 0.00 -0.01 -0.14 -0.06 0.00 0.00 0.00 0.07 12 1 0.00 0.00 0.71 -0.06 0.11 0.00 0.00 0.00 -0.94 13 1 0.00 0.00 -0.29 0.14 0.02 0.00 0.00 0.00 -0.26 14 1 0.00 0.00 -0.20 0.31 0.28 0.00 0.00 0.00 -0.11 15 8 0.00 0.00 -0.08 -0.24 -0.14 0.00 0.00 0.00 -0.03 16 1 0.00 0.00 -0.04 -0.33 -0.18 0.00 0.00 0.00 -0.02 13 14 15 A A A Frequencies -- 640.3916 693.1553 743.6255 Red. masses -- 4.7835 2.4523 5.6009 Frc consts -- 1.1558 0.6942 1.8248 IR Inten -- 47.9992 1.6379 37.0752 Raman Activ -- 2.6696 1.0235 13.6347 Depolar (P) -- 0.6880 0.7500 0.1398 Depolar (U) -- 0.8151 0.8571 0.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.00 0.00 0.00 0.16 -0.03 -0.04 0.00 2 6 -0.03 -0.16 0.00 0.00 0.00 -0.11 0.01 -0.19 0.00 3 6 0.04 -0.05 0.00 0.00 0.00 0.17 0.00 -0.06 0.00 4 6 0.16 0.02 0.00 0.00 0.00 -0.11 0.13 0.10 0.00 5 6 0.00 0.21 0.00 0.00 0.00 0.17 -0.08 0.40 0.00 6 6 -0.05 0.08 0.00 0.00 0.00 -0.15 -0.13 0.06 0.00 7 1 -0.09 0.19 0.00 0.00 0.00 0.00 -0.10 0.40 0.00 8 1 0.11 -0.10 0.00 0.00 0.00 -0.45 0.02 -0.09 0.00 9 6 -0.19 0.07 0.00 0.00 0.00 0.06 0.16 -0.09 0.00 10 8 0.19 0.17 0.00 0.00 0.00 -0.03 -0.05 -0.18 0.00 11 8 -0.01 -0.21 0.00 0.00 0.00 -0.04 0.09 0.15 0.00 12 1 -0.26 -0.72 0.00 0.00 0.00 0.40 0.28 0.55 0.00 13 1 0.14 -0.06 0.00 0.00 0.00 -0.51 0.09 -0.03 0.00 14 1 0.07 -0.13 0.00 0.00 0.00 -0.50 0.03 -0.19 0.00 15 8 0.03 -0.04 0.00 0.00 0.00 -0.01 -0.10 -0.14 0.00 16 1 0.04 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.12 0.00 16 17 18 A A A Frequencies -- 766.3800 819.6572 893.0636 Red. masses -- 2.7368 1.7217 1.5426 Frc consts -- 0.9471 0.6815 0.7249 IR Inten -- 87.2716 2.2231 14.3888 Raman Activ -- 0.6884 1.5933 1.9492 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 -0.06 2 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.17 3 6 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 -0.09 4 6 0.00 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 0.05 5 6 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.00 6 6 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.03 7 1 0.00 0.00 0.46 0.00 0.00 -0.63 0.00 0.00 -0.01 8 1 0.00 0.00 0.66 0.00 0.00 -0.43 0.00 0.00 0.21 9 6 0.00 0.00 0.31 0.00 0.00 0.15 0.00 0.00 0.05 10 8 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.01 11 8 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.01 12 1 0.00 0.00 0.29 0.00 0.00 0.09 0.00 0.00 0.00 13 1 0.00 0.00 0.24 0.00 0.00 -0.49 0.00 0.00 -0.24 14 1 0.00 0.00 0.24 0.00 0.00 0.33 0.00 0.00 -0.92 15 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 16 1 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 919.4806 935.9421 981.4990 Red. masses -- 1.4094 4.4939 1.2741 Frc consts -- 0.7020 2.3194 0.7231 IR Inten -- 0.2275 30.3509 0.1998 Raman Activ -- 2.5390 1.6644 0.6833 Depolar (P) -- 0.7500 0.2277 0.7500 Depolar (U) -- 0.8571 0.3710 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.22 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.04 0.26 0.03 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 -0.03 0.07 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.12 -0.15 0.16 0.00 0.00 0.00 0.07 5 6 0.00 0.00 0.01 0.01 0.10 0.00 0.00 0.00 -0.12 6 6 0.00 0.00 -0.11 -0.06 -0.17 0.00 0.00 0.00 0.07 7 1 0.00 0.00 -0.02 0.50 0.23 0.00 0.00 0.00 0.76 8 1 0.00 0.00 0.67 -0.11 -0.12 0.00 0.00 0.00 -0.43 9 6 0.00 0.00 -0.05 0.01 0.07 0.00 0.00 0.00 0.01 10 8 0.00 0.00 0.01 -0.02 0.09 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.01 -0.12 -0.11 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 -0.14 -0.16 0.00 0.00 0.00 0.01 13 1 0.00 0.00 -0.65 -0.16 0.15 0.00 0.00 0.00 -0.45 14 1 0.00 0.00 0.30 0.46 0.08 0.00 0.00 0.00 0.02 15 8 0.00 0.00 0.01 -0.15 -0.12 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.03 -0.20 -0.15 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1016.0811 1110.2037 1126.9350 Red. masses -- 6.2436 1.6294 2.2501 Frc consts -- 3.7979 1.1833 1.6837 IR Inten -- 4.8538 9.7265 85.4014 Raman Activ -- 26.7195 4.1948 0.9247 Depolar (P) -- 0.0955 0.3096 0.7287 Depolar (U) -- 0.1743 0.4729 0.8431 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.03 0.04 0.00 0.18 -0.06 0.00 2 6 -0.09 0.39 0.00 0.04 -0.08 0.00 -0.05 -0.06 0.00 3 6 -0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.04 0.00 4 6 0.37 -0.13 0.00 0.08 0.07 0.00 0.06 -0.02 0.00 5 6 -0.01 0.05 0.00 0.04 -0.12 0.00 -0.05 0.02 0.00 6 6 -0.28 -0.28 0.00 -0.13 0.02 0.00 0.03 0.06 0.00 7 1 0.01 0.04 0.00 0.05 -0.13 0.00 -0.40 -0.07 0.00 8 1 -0.28 -0.30 0.00 -0.45 0.35 0.00 -0.17 0.29 0.00 9 6 0.02 0.01 0.00 0.01 0.00 0.00 0.12 0.07 0.00 10 8 0.00 0.02 0.00 0.01 -0.01 0.00 -0.04 0.08 0.00 11 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.09 -0.11 0.00 12 1 -0.01 -0.02 0.00 0.03 0.05 0.00 0.02 0.12 0.00 13 1 0.36 -0.22 0.00 0.26 0.69 0.00 0.07 -0.01 0.00 14 1 -0.16 0.38 0.00 0.19 -0.04 0.00 -0.72 -0.25 0.00 15 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 16 1 0.05 0.02 0.00 0.15 0.06 0.00 0.13 0.04 0.00 25 26 27 A A A Frequencies -- 1192.5486 1205.5658 1216.2729 Red. masses -- 1.2473 1.4594 1.4913 Frc consts -- 1.0451 1.2497 1.2998 IR Inten -- 74.2770 320.2957 20.1650 Raman Activ -- 6.0895 18.9227 5.1337 Depolar (P) -- 0.1326 0.2748 0.7417 Depolar (U) -- 0.2342 0.4311 0.8517 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.08 -0.02 0.00 -0.04 0.05 0.00 2 6 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.07 0.01 0.00 3 6 0.02 0.02 0.00 0.05 -0.04 0.00 0.02 -0.11 0.00 4 6 0.00 -0.02 0.00 0.00 0.05 0.00 -0.03 0.02 0.00 5 6 0.05 0.00 0.00 -0.06 0.01 0.00 0.02 0.01 0.00 6 6 -0.03 0.04 0.00 0.02 -0.02 0.00 -0.02 0.00 0.00 7 1 0.51 0.12 0.00 -0.38 -0.07 0.00 0.42 0.11 0.00 8 1 -0.39 0.42 0.00 0.06 -0.06 0.00 -0.09 0.07 0.00 9 6 -0.06 -0.02 0.00 -0.08 -0.03 0.00 0.05 0.02 0.00 10 8 0.01 -0.03 0.00 0.01 -0.04 0.00 0.00 0.02 0.00 11 8 0.02 0.07 0.00 0.02 0.09 0.00 -0.02 -0.06 0.00 12 1 -0.16 -0.32 0.00 -0.24 -0.47 0.00 0.16 0.32 0.00 13 1 -0.10 -0.39 0.00 0.12 0.46 0.00 0.00 0.15 0.00 14 1 -0.29 -0.09 0.00 -0.29 -0.05 0.00 -0.25 -0.03 0.00 15 8 -0.01 -0.02 0.00 0.03 -0.01 0.00 0.09 0.01 0.00 16 1 0.00 -0.01 0.00 -0.42 -0.19 0.00 -0.68 -0.28 0.00 28 29 30 A A A Frequencies -- 1303.0014 1357.9685 1385.5833 Red. masses -- 2.5947 1.4645 5.2019 Frc consts -- 2.5955 1.5912 5.8840 IR Inten -- 78.6656 0.7866 37.1484 Raman Activ -- 11.9759 1.1473 2.2561 Depolar (P) -- 0.2209 0.4283 0.2716 Depolar (U) -- 0.3618 0.5997 0.4272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.11 0.00 -0.04 -0.07 0.00 0.06 0.30 0.00 2 6 0.07 0.01 0.00 -0.06 0.01 0.00 -0.24 -0.08 0.00 3 6 0.20 0.15 0.00 0.06 0.07 0.00 0.14 -0.16 0.00 4 6 0.02 0.05 0.00 0.03 0.11 0.00 0.09 0.21 0.00 5 6 0.01 -0.11 0.00 0.00 -0.02 0.00 -0.23 -0.08 0.00 6 6 -0.04 0.01 0.00 0.07 -0.05 0.00 0.15 -0.17 0.00 7 1 0.01 -0.12 0.00 -0.44 -0.13 0.00 0.32 0.05 0.00 8 1 0.24 -0.31 0.00 -0.34 0.38 0.00 -0.02 0.01 0.00 9 6 -0.08 -0.04 0.00 -0.03 -0.01 0.00 0.06 0.03 0.00 10 8 0.02 0.01 0.00 0.00 0.02 0.00 0.01 -0.05 0.00 11 8 0.04 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.02 0.00 12 1 0.20 0.35 0.00 0.09 0.15 0.00 -0.17 -0.28 0.00 13 1 -0.01 -0.11 0.00 -0.09 -0.36 0.00 -0.03 -0.20 0.00 14 1 -0.69 -0.18 0.00 0.37 0.14 0.00 0.10 0.01 0.00 15 8 -0.10 -0.09 0.00 0.00 -0.04 0.00 -0.05 0.01 0.00 16 1 -0.04 -0.08 0.00 -0.35 -0.18 0.00 0.55 0.23 0.00 31 32 33 A A A Frequencies -- 1400.0672 1502.4016 1550.4947 Red. masses -- 2.7354 3.2447 2.5384 Frc consts -- 3.1591 4.3152 3.5955 IR Inten -- 112.5311 169.6096 0.1039 Raman Activ -- 16.2151 6.3504 0.9515 Depolar (P) -- 0.2551 0.4541 0.5830 Depolar (U) -- 0.4065 0.6246 0.7366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.00 -0.16 -0.19 0.00 -0.12 0.09 0.00 2 6 0.00 -0.01 0.00 -0.04 0.12 0.00 0.10 0.05 0.00 3 6 0.02 0.10 0.00 0.24 -0.01 0.00 0.01 -0.16 0.00 4 6 0.01 0.02 0.00 -0.06 -0.12 0.00 -0.11 0.02 0.00 5 6 0.07 -0.06 0.00 -0.11 0.06 0.00 0.18 0.09 0.00 6 6 -0.06 0.04 0.00 0.13 0.02 0.00 0.02 -0.14 0.00 7 1 -0.07 -0.10 0.00 0.30 0.18 0.00 -0.55 -0.08 0.00 8 1 0.16 -0.19 0.00 -0.17 0.36 0.00 -0.38 0.26 0.00 9 6 0.28 0.12 0.00 0.08 0.02 0.00 0.03 0.02 0.00 10 8 -0.02 -0.08 0.00 -0.02 0.01 0.00 0.01 -0.02 0.00 11 8 -0.09 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 12 1 -0.39 -0.67 0.00 -0.03 -0.06 0.00 -0.02 -0.03 0.00 13 1 -0.05 -0.20 0.00 0.15 0.62 0.00 -0.14 -0.03 0.00 14 1 0.06 0.01 0.00 0.01 0.16 0.00 -0.44 -0.09 0.00 15 8 0.01 -0.03 0.00 -0.08 -0.02 0.00 -0.01 0.04 0.00 16 1 -0.32 -0.16 0.00 0.26 0.11 0.00 0.31 0.16 0.00 34 35 36 A A A Frequencies -- 1657.3678 1664.9653 1818.0193 Red. masses -- 5.8069 6.1288 9.7811 Frc consts -- 9.3979 10.0100 19.0473 IR Inten -- 12.9972 61.7596 288.6765 Raman Activ -- 17.2638 49.7244 58.9291 Depolar (P) -- 0.4297 0.6044 0.2368 Depolar (U) -- 0.6011 0.7535 0.3830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.26 0.00 -0.21 -0.10 0.00 0.04 -0.10 0.00 2 6 0.04 -0.13 0.00 0.36 0.09 0.00 0.02 0.03 0.00 3 6 -0.13 0.32 0.00 -0.27 -0.05 0.00 -0.01 -0.02 0.00 4 6 0.00 -0.31 0.00 0.18 0.17 0.00 0.01 0.02 0.00 5 6 -0.08 0.14 0.00 -0.30 -0.09 0.00 -0.03 -0.01 0.00 6 6 0.19 -0.25 0.00 0.18 -0.02 0.00 0.02 0.02 0.00 7 1 0.04 0.19 0.00 0.35 0.07 0.00 0.03 0.00 0.00 8 1 -0.31 0.26 0.00 -0.03 0.21 0.00 0.03 0.02 0.00 9 6 -0.02 0.03 0.00 0.05 -0.01 0.00 -0.25 0.67 0.00 10 8 0.02 -0.04 0.00 -0.01 0.01 0.00 0.13 -0.42 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 12 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.24 0.46 0.00 13 1 0.20 0.35 0.00 0.05 -0.33 0.00 0.00 -0.02 0.00 14 1 0.05 -0.13 0.00 -0.47 -0.14 0.00 -0.06 0.03 0.00 15 8 0.03 -0.04 0.00 0.04 0.02 0.00 0.00 0.00 0.00 16 1 -0.38 -0.18 0.00 -0.07 -0.02 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 3197.7888 3199.5266 3218.8759 Red. masses -- 1.0883 1.0902 1.0935 Frc consts -- 6.5569 6.5755 6.6756 IR Inten -- 12.2608 3.4562 7.9624 Raman Activ -- 41.1507 93.8886 141.0054 Depolar (P) -- 0.7053 0.3521 0.2438 Depolar (U) -- 0.8272 0.5208 0.3921 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 -0.02 0.08 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 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.08 0.02 0.00 5 6 0.02 -0.07 0.00 0.01 -0.03 0.00 0.00 0.03 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 1 -0.21 0.83 0.00 -0.07 0.30 0.00 0.08 -0.35 0.00 8 1 -0.11 -0.10 0.00 -0.05 -0.04 0.00 0.09 0.09 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.34 -0.10 0.00 0.13 -0.04 0.00 0.89 -0.25 0.00 14 1 -0.09 0.33 0.00 0.24 -0.90 0.00 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3241.2796 3699.6783 3750.2634 Red. masses -- 1.0929 1.0642 1.0660 Frc consts -- 6.7647 8.5819 8.8331 IR Inten -- 2.0398 73.3087 45.4512 Raman Activ -- 92.8594 156.9872 100.8097 Depolar (P) -- 0.1904 0.3166 0.2760 Depolar (U) -- 0.3199 0.4809 0.4327 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.71 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.06 0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.91 -0.42 0.00 0.00 0.00 0.00 13 1 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.06 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.36 -0.93 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 138.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 670.903701920.295152591.19885 X 0.99999 0.00323 0.00003 Y -0.00323 0.99999 -0.00014 Z -0.00003 0.00014 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12910 0.04510 0.03343 Rotational constants (GHZ): 2.69002 0.93982 0.69649 Zero-point vibrational energy 315006.1 (Joules/Mol) 75.28827 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.01 225.35 271.04 342.16 516.75 (Kelvin) 541.84 589.23 629.05 730.64 762.61 801.78 907.92 921.38 997.29 1069.91 1102.65 1179.30 1284.92 1322.93 1346.61 1412.16 1461.91 1597.33 1621.41 1715.81 1734.54 1749.94 1874.73 1953.81 1993.54 2014.38 2161.62 2230.81 2384.58 2395.51 2615.72 4600.90 4603.40 4631.24 4663.47 5323.01 5395.79 Zero-point correction= 0.119979 (Hartree/Particle) Thermal correction to Energy= 0.128225 Thermal correction to Enthalpy= 0.129169 Thermal correction to Gibbs Free Energy= 0.086580 Sum of electronic and zero-point Energies= -495.918701 Sum of electronic and thermal Energies= -495.910456 Sum of electronic and thermal Enthalpies= -495.909512 Sum of electronic and thermal Free Energies= -495.952101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.462 31.812 89.636 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.679 Rotational 0.889 2.981 29.591 Vibrational 78.685 25.851 19.366 Vibration 1 0.597 1.971 4.289 Vibration 2 0.620 1.895 2.590 Vibration 3 0.633 1.856 2.244 Vibration 4 0.656 1.783 1.819 Vibration 5 0.734 1.556 1.126 Vibration 6 0.747 1.520 1.053 Vibration 7 0.774 1.450 0.928 Vibration 8 0.798 1.389 0.835 Vibration 9 0.863 1.233 0.639 Vibration 10 0.885 1.184 0.587 Vibration 11 0.913 1.124 0.529 Q Log10(Q) Ln(Q) Total Bot 0.150043D-39 -39.823784 -91.697651 Total V=0 0.230589D+16 15.362838 35.374243 Vib (Bot) 0.359900D-53 -53.443818 -123.058939 Vib (Bot) 1 0.315847D+01 0.499477 1.150088 Vib (Bot) 2 0.129208D+01 0.111288 0.256250 Vib (Bot) 3 0.106303D+01 0.026546 0.061124 Vib (Bot) 4 0.825338D+00 -0.083368 -0.191963 Vib (Bot) 5 0.510623D+00 -0.291899 -0.672123 Vib (Bot) 6 0.481238D+00 -0.317640 -0.731394 Vib (Bot) 7 0.432157D+00 -0.364358 -0.838966 Vib (Bot) 8 0.396270D+00 -0.402009 -0.925659 Vib (Bot) 9 0.321391D+00 -0.492966 -1.135096 Vib (Bot) 10 0.301720D+00 -0.520396 -1.198256 Vib (Bot) 11 0.279642D+00 -0.553397 -1.274244 Vib (V=0) 0.553101D+02 1.742804 4.012955 Vib (V=0) 1 0.369780D+01 0.567944 1.307739 Vib (V=0) 2 0.188545D+01 0.275414 0.634164 Vib (V=0) 3 0.167475D+01 0.223950 0.515663 Vib (V=0) 4 0.146498D+01 0.165831 0.381840 Vib (V=0) 5 0.121466D+01 0.084454 0.194463 Vib (V=0) 6 0.119397D+01 0.076992 0.177281 Vib (V=0) 7 0.116088D+01 0.064787 0.149177 Vib (V=0) 8 0.113799D+01 0.056138 0.129263 Vib (V=0) 9 0.109438D+01 0.039170 0.090192 Vib (V=0) 10 0.108398D+01 0.035022 0.080641 Vib (V=0) 11 0.107289D+01 0.030554 0.070353 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637417D+08 7.804423 17.970349 Rotational 0.654050D+06 5.815611 13.390939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077777 0.000014999 0.000011592 2 6 -0.000078348 -0.000099476 0.000001696 3 6 -0.000078954 0.000068012 -0.000000841 4 6 0.000103410 0.000012823 -0.000000101 5 6 -0.000100248 -0.000072453 -0.000000724 6 6 -0.000024375 0.000124764 0.000001169 7 1 0.000002687 0.000007469 -0.000000116 8 1 0.000023742 -0.000008445 0.000000301 9 6 -0.000005190 -0.000044596 -0.000041958 10 8 0.000004749 0.000004741 0.000016166 11 8 -0.000036223 -0.000025265 0.000012695 12 1 0.000026075 0.000043487 0.000000014 13 1 -0.000020673 -0.000019595 -0.000000025 14 1 0.000020149 0.000034926 -0.000000026 15 8 0.000043615 -0.000041660 0.000001013 16 1 0.000041806 0.000000270 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124764 RMS 0.000043996 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000078( 1) 0.000015( 17) 0.000012( 33) 2 C -0.000078( 2) -0.000099( 18) 0.000002( 34) 3 C -0.000079( 3) 0.000068( 19) -0.000001( 35) 4 C 0.000103( 4) 0.000013( 20) 0.000000( 36) 5 C -0.000100( 5) -0.000072( 21) -0.000001( 37) 6 C -0.000024( 6) 0.000125( 22) 0.000001( 38) 7 H 0.000003( 7) 0.000007( 23) 0.000000( 39) 8 H 0.000024( 8) -0.000008( 24) 0.000000( 40) 9 C -0.000005( 9) -0.000045( 25) -0.000042( 41) 10 O 0.000005( 10) 0.000005( 26) 0.000016( 42) 11 O -0.000036( 11) -0.000025( 27) 0.000013( 43) 12 H 0.000026( 12) 0.000043( 28) 0.000000( 44) 13 H -0.000021( 13) -0.000020( 29) 0.000000( 45) 14 H 0.000020( 14) 0.000035( 30) 0.000000( 46) 15 O 0.000044( 15) -0.000042( 31) 0.000001( 47) 16 H 0.000042( 16) 0.000000( 32) -0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000124764 RMS 0.000043996 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 --- 0.00166 0.00460 0.00568 0.00852 0.01436 Eigenvalues --- 0.01822 0.02248 0.02755 0.03269 0.04089 Eigenvalues --- 0.04941 0.05087 0.05647 0.07374 0.07626 Eigenvalues --- 0.07848 0.08679 0.09912 0.11877 0.15560 Eigenvalues --- 0.16552 0.18557 0.20010 0.25873 0.26510 Eigenvalues --- 0.30501 0.33677 0.43569 0.47740 0.59863 Eigenvalues --- 0.69293 0.74588 0.84978 0.88301 0.98059 Eigenvalues --- 1.01566 1.04270 1.11968 1.13353 1.28107 Eigenvalues --- 1.29850 1.65042 Angle between quadratic step and forces= 56.68 degrees. Linear search not attempted -- first point. TrRot= -0.000031 -0.000013 -0.000002 -0.000002 -0.000005 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.90410 0.00008 0.00000 0.00000 -0.00004 -0.90414 Y1 -0.57820 0.00001 0.00000 0.00007 0.00006 -0.57814 Z1 0.00010 0.00001 0.00000 -0.00010 -0.00011 -0.00001 X2 1.74314 -0.00008 0.00000 -0.00019 -0.00023 1.74291 Y2 -0.57103 -0.00010 0.00000 -0.00009 -0.00011 -0.57114 Z2 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00021 X3 3.04958 -0.00008 0.00000 -0.00012 -0.00014 3.04943 Y3 1.71601 0.00007 0.00000 0.00005 0.00002 1.71603 Z3 0.00001 0.00000 0.00000 0.00003 0.00004 0.00005 X4 1.71211 0.00010 0.00000 0.00009 0.00007 1.71218 Y4 4.00172 0.00001 0.00000 0.00002 0.00000 4.00172 Z4 -0.00039 0.00000 0.00000 0.00005 0.00005 -0.00034 X5 -0.91922 -0.00010 0.00000 -0.00015 -0.00016 -0.91938 Y5 3.97642 -0.00007 0.00000 0.00000 0.00000 3.97641 Z5 -0.00055 0.00000 0.00000 0.00000 -0.00001 -0.00056 X6 -2.25020 -0.00002 0.00000 -0.00010 -0.00012 -2.25032 Y6 1.69867 0.00012 0.00000 0.00025 0.00025 1.69892 Z6 -0.00031 0.00000 0.00000 -0.00007 -0.00009 -0.00040 X7 -1.94354 0.00000 0.00000 0.00003 0.00002 -1.94352 Y7 5.75551 0.00001 0.00000 0.00013 0.00012 5.75563 Z7 -0.00087 0.00000 0.00000 0.00001 0.00000 -0.00087 X8 -4.29762 0.00002 0.00000 -0.00004 -0.00006 -4.29767 Y8 1.67907 -0.00001 0.00000 0.00000 0.00001 1.67908 Z8 -0.00044 0.00000 0.00000 -0.00011 -0.00014 -0.00057 X9 -2.18111 -0.00001 0.00000 0.00000 -0.00004 -2.18115 Y9 -3.08062 -0.00004 0.00000 -0.00005 -0.00005 -3.08067 Z9 0.00041 -0.00004 0.00000 -0.00020 -0.00022 0.00019 X10 -1.10142 0.00000 0.00000 0.00009 0.00004 -1.10138 Y10 -5.10849 0.00000 0.00000 0.00002 0.00001 -5.10848 Z10 0.00049 0.00002 0.00000 0.00004 0.00004 0.00053 X11 -4.74081 -0.00004 0.00000 -0.00003 -0.00007 -4.74088 Y11 -2.90769 -0.00003 0.00000 -0.00007 -0.00006 -2.90776 Z11 -0.00015 0.00001 0.00000 0.00013 0.00010 -0.00004 X12 -5.35347 0.00003 0.00000 0.00019 0.00014 -5.35333 Y12 -4.64543 0.00004 0.00000 -0.00005 -0.00004 -4.64547 Z12 -0.00014 0.00000 0.00000 0.00029 0.00026 0.00012 X13 2.76483 -0.00002 0.00000 -0.00013 -0.00013 2.76469 Y13 5.76245 -0.00002 0.00000 0.00005 0.00003 5.76248 Z13 -0.00057 0.00000 0.00000 0.00009 0.00010 -0.00046 X14 2.73394 0.00002 0.00000 0.00033 0.00029 2.73423 Y14 -2.37041 0.00003 0.00000 0.00028 0.00026 -2.37015 Z14 0.00057 0.00000 0.00000 -0.00006 -0.00005 0.00052 X15 5.62735 0.00004 0.00000 0.00006 0.00004 5.62739 Y15 1.85226 -0.00004 0.00000 -0.00027 -0.00031 1.85195 Z15 0.00013 0.00000 0.00000 0.00009 0.00012 0.00025 X16 6.31371 0.00004 0.00000 0.00043 0.00040 6.31411 Y16 0.15244 0.00000 0.00000 -0.00013 -0.00017 0.15226 Z16 0.00059 0.00000 0.00000 -0.00010 -0.00007 0.00052 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-8.179372D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H6O3|PCUSER|18-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||m-Hydroxybenzoic acid||0,1|C,-0.4 784300998,-0.3059712527,0.0000530097|C,0.9224288985,-0.3021775959,0.00 0132239|C,1.6137663052,0.9080723645,0.0000044025|C,0.9060095474,2.1176 200034,-0.0002080628|C,-0.4864307418,2.1042282702,-0.0002933225|C,-1.1 907526329,0.8988980176,-0.0001659483|H,-1.0284779146,3.0456845881,-0.0 004588577|H,-2.2742002085,0.8885266306,-0.0002305528|C,-1.1541928127,- 1.6301945327,0.0002146478|O,-0.5828456357,-2.7032954572,0.0002604294|O ,-2.50872875,-1.5386855481,-0.0000770609|H,-2.8329324797,-2.4582576631 ,-0.0000749548|H,1.4630837366,3.0493579032,-0.0003011366|H,1.446737401 2,-1.2543669818,0.0003005286|O,2.9778654501,0.9801733019,0.0000705756| H,3.3410701677,0.0806655036,0.0003116275||Version=x86-Win32-G03RevB.04 |State=1-A|HF=-496.0386808|RMSD=7.058e-009|RMSF=4.400e-005|Dipole=-0.1 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7,0.00000034,0.00178112,-0.00000008,-0.00000029,0.00005763,0.00000003, -0.00000006,-0.00024315,0.00000002,-0.00000003,-0.00011539,0.00000005, -0.00000006,0.00005792,0.00000002,0.00000003,-0.00016905,0.00000005,0. 00000003,-0.00002698,0.,0.,0.00005564,0.00000007,-0.00000013,-0.000609 68,-0.00000030,-0.00000014,0.00038423,-0.00004900,0.00011252,-0.004572 88,0.00004661,-0.00011405,0.00505425||-0.00007778,-0.00001500,-0.00001 159,0.00007835,0.00009948,-0.00000170,0.00007895,-0.00006801,0.0000008 4,-0.00010341,-0.00001282,0.00000010,0.00010025,0.00007245,0.00000072, 0.00002437,-0.00012476,-0.00000117,-0.00000269,-0.00000747,0.00000012, -0.00002374,0.00000844,-0.00000030,0.00000519,0.00004460,0.00004196,-0 .00000475,-0.00000474,-0.00001617,0.00003622,0.00002526,-0.00001269,-0 .00002607,-0.00004349,-0.00000001,0.00002067,0.00001960,0.00000002,-0. 00002015,-0.00003493,0.00000003,-0.00004362,0.00004166,-0.00000101,-0. 00004181,-0.00000027,0.00000085|||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 1 hours 26 minutes 51.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 08:31:19 2010.