Entering Gaussian System, Link 0=g03 Input=c0002.gjf Output=c0002.log Initial command: l1.exe .\gxx.inp c0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ Phthalic anhydride ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.696 0.17097 -0.00004 C 0.696 0.17098 -0.00008 C 1.42648 1.35315 0.00025 C 0.70177 2.54955 0.00058 C -0.70178 2.54954 0.00058 C -1.42649 1.35315 0.00027 C -1.14854 -1.24181 -0.00033 O 0.00001 -2.04263 -0.00035 C 1.14854 -1.2418 -0.00054 O -2.25307 -1.70745 -0.00025 O 2.25308 -1.70744 -0.0002 H 2.51171 1.34143 0.00023 H 1.23197 3.49751 0.00083 H -1.23199 3.49751 0.00084 H -2.51172 1.34141 0.0003 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 -0.696002 0.170974 -0.000045 2 6 0 0.696001 0.170978 -0.000081 3 6 0 1.426480 1.353153 0.000254 4 6 0 0.701767 2.549546 0.000581 5 6 0 -0.701780 2.549543 0.000581 6 6 0 -1.426487 1.353146 0.000273 7 6 0 -1.148538 -1.241809 -0.000335 8 8 0 0.000005 -2.042631 -0.000347 9 6 0 1.148545 -1.241803 -0.000542 10 8 0 -2.253071 -1.707454 -0.000247 11 8 0 2.253079 -1.707443 -0.000197 12 1 0 2.511711 1.341427 0.000231 13 1 0 1.231970 3.497512 0.000832 14 1 0 -1.231987 3.497506 0.000843 15 1 0 -2.511717 1.341415 0.000303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392003 0.000000 3 C 2.429501 1.389654 0.000000 4 C 2.758870 2.378576 1.398773 0.000000 5 C 2.378576 2.758870 2.441483 1.403547 0.000000 6 C 1.389654 2.429501 2.852967 2.441483 1.398773 7 C 1.483491 2.323423 3.655755 4.218769 3.817584 8 O 2.320447 2.320447 3.683230 4.645489 4.645489 9 C 2.323423 1.483491 2.609798 3.817583 4.218768 10 O 2.439869 3.496503 4.786065 5.182000 4.530842 11 O 3.496503 2.439869 3.170255 4.530842 5.182000 12 H 3.414584 2.160267 1.085294 2.176109 3.433084 13 H 3.844857 3.369435 2.153163 1.086165 2.153610 14 H 3.369435 3.844857 3.415509 2.153610 1.086165 15 H 2.160267 3.414583 3.938215 3.433084 2.176108 6 7 8 9 10 6 C 0.000000 7 C 2.609798 0.000000 8 O 3.683230 1.400167 0.000000 9 C 3.655755 2.297083 1.400167 0.000000 10 O 3.170255 1.198673 2.277871 3.433340 0.000000 11 O 4.786064 3.433339 2.277871 1.198674 4.506150 12 H 3.938215 4.480015 4.214323 2.920839 5.656750 13 H 3.415509 5.303582 5.675467 4.740049 6.263959 14 H 2.153163 4.740050 5.675467 5.303582 5.304171 15 H 1.085294 2.920839 4.214323 4.480015 3.059820 11 12 13 14 15 11 O 0.000000 12 H 3.059820 0.000000 13 H 5.304170 2.507277 0.000000 14 H 6.263959 4.320180 2.463957 0.000000 15 H 5.656750 5.023428 4.320180 2.507277 0.000000 Stoichiometry C8H4O3 Framework group C1[X(C8H4O3)] Deg. of freedom 39 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 -0.170976 -0.696002 -0.000045 2 6 0 -0.170976 0.696001 -0.000081 3 6 0 -1.353149 1.426483 0.000254 4 6 0 -2.549545 0.701774 0.000581 5 6 0 -2.549545 -0.701774 0.000581 6 6 0 -1.353149 -1.426483 0.000273 7 6 0 1.241806 -1.148541 -0.000335 8 8 0 2.042631 0.000000 -0.000347 9 6 0 1.241806 1.148542 -0.000542 10 8 0 1.707449 -2.253075 -0.000247 11 8 0 1.707449 2.253075 -0.000197 12 1 0 -1.341421 2.511714 0.000231 13 1 0 -3.497509 1.231979 0.000832 14 1 0 -3.497509 -1.231979 0.000843 15 1 0 -1.341421 -2.511714 0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7914335 1.1882233 0.7143853 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.323098088658 -1.315252408656 -0.000084875325 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.323098088658 -1.315252408656 -0.000084875325 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.323098088658 -1.315252408656 -0.000084875325 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.323098088658 -1.315252408656 -0.000084875325 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.323098101043 1.315252151180 -0.000153995837 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 -0.323098101043 1.315252151180 -0.000153995837 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 -0.323098101043 1.315252151180 -0.000153995837 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.323098101043 1.315252151180 -0.000153995837 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.557081836335 2.695662805698 0.000480777344 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 -2.557081836335 2.695662805698 0.000480777344 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 -2.557081836335 2.695662805698 0.000480777344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.557081836335 2.695662805698 0.000480777344 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.817941412608 1.326159792942 0.001098565799 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 -4.817941412608 1.326159792942 0.001098565799 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 -4.817941412608 1.326159792942 0.001098565799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.817941412608 1.326159792942 0.001098565799 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -4.817941509231 -1.326160082857 0.001097736663 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -4.817941509231 -1.326160082857 0.001097736663 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -4.817941509231 -1.326160082857 0.001097736663 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -4.817941509231 -1.326160082857 0.001097736663 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.557081563069 -2.695662862700 0.000515102310 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 -2.557081563069 -2.695662862700 0.000515102310 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 -2.557081563069 -2.695662862700 0.000515102310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.557081563069 -2.695662862700 0.000515102310 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 2.346673473055 -2.170428837143 -0.000632158551 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 2.346673473055 -2.170428837143 -0.000632158551 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 2.346673473055 -2.170428837143 -0.000632158551 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 2.346673473055 -2.170428837143 -0.000632158551 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 3.860013463304 0.000000000000 -0.000655580724 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 O8 Shell 30 SP 3 bf 107 - 110 3.860013463304 0.000000000000 -0.000655580724 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 O8 Shell 31 SP 1 bf 111 - 114 3.860013463304 0.000000000000 -0.000655580724 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 3.860013463304 0.000000000000 -0.000655580724 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 33 S 6 bf 121 - 121 2.346672916063 2.170428977949 -0.001024486503 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 34 SP 3 bf 122 - 125 2.346672916063 2.170428977949 -0.001024486503 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 35 SP 1 bf 126 - 129 2.346672916063 2.170428977949 -0.001024486503 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 36 D 1 bf 130 - 135 2.346672916063 2.170428977949 -0.001024486503 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 37 S 6 bf 136 - 136 3.226611001320 -4.257695080785 -0.000466268376 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 38 SP 3 bf 137 - 140 3.226611001320 -4.257695080785 -0.000466268376 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 39 SP 1 bf 141 - 144 3.226611001320 -4.257695080785 -0.000466268376 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 40 D 1 bf 145 - 150 3.226611001320 -4.257695080785 -0.000466268376 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 41 S 6 bf 151 - 151 3.226610612101 4.257695252407 -0.000372523031 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 42 SP 3 bf 152 - 155 3.226610612101 4.257695252407 -0.000372523031 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 43 SP 1 bf 156 - 159 3.226610612101 4.257695252407 -0.000372523031 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 44 D 1 bf 160 - 165 3.226610612101 4.257695252407 -0.000372523031 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 45 S 3 bf 166 - 166 -2.534918140010 4.746451807930 0.000435799405 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 46 S 1 bf 167 - 167 -2.534918140010 4.746451807930 0.000435799405 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 47 S 3 bf 168 - 168 -6.609333952643 2.328102217181 0.001572430350 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 48 S 1 bf 169 - 169 -6.609333952643 2.328102217181 0.001572430350 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 S 3 bf 170 - 170 -6.609333931810 -2.328102529152 0.001593376433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 50 S 1 bf 171 - 171 -6.609333931810 -2.328102529152 0.001593376433 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 172 - 172 -2.534917858379 -4.746451746690 0.000573375455 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 173 - 173 -2.534917858379 -4.746451746690 0.000573375455 0.1612777588D+00 0.1000000000D+01 There are 173 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. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 556.4519133856 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 173 RedAO= T NBF= 173 NBsUse= 173 1.00D-06 NBFU= 173 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -532.952052587 A.U. after 14 cycles Convg = 0.9029D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 173 NBasis= 173 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 173 NOA= 38 NOB= 38 NVA= 135 NVB= 135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 41 vectors were produced by pass 5. 14 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.41D-15 Conv= 1.00D-12. Inverted reduced A of dimension 282 with in-core refinement. Isotropic polarizability for W= 0.000000 82.67 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21838 -19.16908 -19.16908 -10.34431 -10.34430 Alpha occ. eigenvalues -- -10.23786 -10.23735 -10.23661 -10.23654 -10.23534 Alpha occ. eigenvalues -- -10.23484 -1.13938 -1.07877 -1.03988 -0.90290 Alpha occ. eigenvalues -- -0.80851 -0.79339 -0.69327 -0.67434 -0.63653 Alpha occ. eigenvalues -- -0.59330 -0.53921 -0.50524 -0.50034 -0.49913 Alpha occ. eigenvalues -- -0.47610 -0.46425 -0.45530 -0.41819 -0.40612 Alpha occ. eigenvalues -- -0.40548 -0.40135 -0.39310 -0.33296 -0.31309 Alpha occ. eigenvalues -- -0.29471 -0.29393 -0.29015 Alpha virt. eigenvalues -- -0.09577 -0.06044 0.01720 0.05318 0.07316 Alpha virt. eigenvalues -- 0.11743 0.14346 0.14902 0.15192 0.15648 Alpha virt. eigenvalues -- 0.18825 0.22876 0.23035 0.26507 0.28727 Alpha virt. eigenvalues -- 0.30811 0.33324 0.36592 0.38602 0.46696 Alpha virt. eigenvalues -- 0.49408 0.49408 0.50889 0.51053 0.52936 Alpha virt. eigenvalues -- 0.53618 0.54287 0.54537 0.57364 0.57722 Alpha virt. eigenvalues -- 0.58428 0.60127 0.61072 0.65024 0.66650 Alpha virt. eigenvalues -- 0.67448 0.67708 0.73943 0.75208 0.77343 Alpha virt. eigenvalues -- 0.79620 0.79977 0.81000 0.85466 0.88374 Alpha virt. eigenvalues -- 0.89361 0.90529 0.91307 0.93724 0.95798 Alpha virt. eigenvalues -- 0.98784 1.01078 1.01243 1.03304 1.03604 Alpha virt. eigenvalues -- 1.08082 1.10389 1.11281 1.15611 1.19407 Alpha virt. eigenvalues -- 1.20296 1.27409 1.28318 1.31550 1.37266 Alpha virt. eigenvalues -- 1.37918 1.38909 1.39814 1.40139 1.42120 Alpha virt. eigenvalues -- 1.45345 1.45368 1.51736 1.57985 1.61457 Alpha virt. eigenvalues -- 1.71010 1.72263 1.72520 1.73362 1.73927 Alpha virt. eigenvalues -- 1.78105 1.78656 1.79986 1.82212 1.84870 Alpha virt. eigenvalues -- 1.88473 1.88858 1.92515 1.93035 1.95547 Alpha virt. eigenvalues -- 1.96210 2.02560 2.07384 2.10142 2.10609 Alpha virt. eigenvalues -- 2.12503 2.13516 2.22050 2.22563 2.23027 Alpha virt. eigenvalues -- 2.26440 2.26989 2.34803 2.37810 2.48090 Alpha virt. eigenvalues -- 2.49366 2.52285 2.55730 2.61328 2.62115 Alpha virt. eigenvalues -- 2.66777 2.67693 2.68795 2.70705 2.71807 Alpha virt. eigenvalues -- 2.79587 2.85319 2.89789 2.97230 3.02431 Alpha virt. eigenvalues -- 3.06227 3.14378 3.28004 3.42494 3.95386 Alpha virt. eigenvalues -- 3.98565 4.04521 4.10699 4.11266 4.27276 Alpha virt. eigenvalues -- 4.37902 4.41364 4.51952 4.63251 4.85600 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.21838 -19.16908 -19.16908 -10.34431 -10.34430 1 1 C 1S 0.00001 0.00000 0.00001 -0.00081 0.00083 2 2S 0.00017 -0.00001 0.00005 0.00025 -0.00021 3 2PX -0.00002 0.00001 0.00006 0.00018 -0.00027 4 2PY -0.00008 -0.00002 0.00009 -0.00008 0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00120 0.00350 0.00009 -0.01109 0.00248 7 3PX 0.00008 0.00166 -0.00169 -0.00650 0.00193 8 3PY 0.00088 0.00275 -0.00111 -0.00200 0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00015 -0.00010 0.00007 0.00038 -0.00039 11 4YY -0.00004 0.00006 -0.00002 0.00022 -0.00010 12 4ZZ 0.00001 0.00001 0.00002 0.00014 -0.00015 13 4XY -0.00001 -0.00004 0.00001 -0.00004 0.00006 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 0.00001 0.00001 0.00001 0.00081 0.00083 17 2S 0.00017 0.00001 0.00004 -0.00025 -0.00021 18 2PX -0.00002 0.00000 0.00006 -0.00018 -0.00027 19 2PY 0.00008 -0.00002 -0.00009 -0.00008 -0.00005 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00120 -0.00350 0.00019 0.01109 0.00246 22 3PX 0.00008 -0.00171 -0.00164 0.00650 0.00192 23 3PY -0.00088 0.00278 0.00103 -0.00200 -0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00015 0.00010 0.00006 -0.00038 -0.00039 26 4YY -0.00004 -0.00006 -0.00002 -0.00022 -0.00009 27 4ZZ 0.00001 -0.00001 0.00002 -0.00014 -0.00015 28 4XY 0.00001 -0.00004 -0.00001 -0.00004 -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 0.00000 -0.00001 0.00000 0.00002 -0.00001 32 2S -0.00003 -0.00001 0.00005 0.00006 -0.00005 33 2PX 0.00008 -0.00005 -0.00006 0.00005 -0.00003 34 2PY -0.00002 0.00001 0.00001 -0.00007 -0.00006 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00081 -0.00112 -0.00141 0.00128 0.00026 37 3PX 0.00010 -0.00060 -0.00049 0.00036 0.00063 38 3PY -0.00016 0.00013 0.00061 -0.00016 -0.00008 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00006 -0.00005 -0.00003 0.00004 0.00001 41 4YY 0.00001 -0.00002 -0.00003 0.00007 0.00006 42 4ZZ 0.00001 -0.00002 0.00000 0.00003 -0.00003 43 4XY 0.00000 0.00001 0.00003 -0.00003 -0.00008 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 0.00000 0.00000 -0.00001 -0.00002 47 2S 0.00005 -0.00002 0.00001 -0.00006 -0.00008 48 2PX 0.00000 0.00000 0.00002 -0.00001 0.00000 49 2PY -0.00003 0.00000 0.00002 -0.00001 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00023 0.00016 0.00007 0.00051 0.00055 52 3PX -0.00020 0.00005 0.00009 0.00041 0.00030 53 3PY 0.00002 -0.00028 -0.00008 -0.00023 0.00013 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 0.00000 0.00001 0.00001 0.00002 56 4YY 0.00000 0.00001 0.00000 -0.00001 -0.00001 57 4ZZ 0.00002 -0.00001 0.00001 -0.00002 -0.00004 58 4XY -0.00001 0.00000 0.00000 -0.00001 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00000 0.00000 0.00001 -0.00002 62 2S 0.00005 0.00002 0.00001 0.00006 -0.00008 63 2PX 0.00000 0.00000 0.00002 0.00001 0.00000 64 2PY 0.00003 0.00000 -0.00002 -0.00001 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00023 -0.00016 0.00008 -0.00051 0.00055 67 3PX -0.00020 -0.00004 0.00009 -0.00041 0.00030 68 3PY -0.00002 -0.00028 0.00009 -0.00023 -0.00013 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00001 0.00000 0.00001 -0.00001 0.00002 71 4YY 0.00000 -0.00001 0.00000 0.00001 -0.00001 72 4ZZ 0.00002 0.00001 0.00001 0.00002 -0.00004 73 4XY 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 -0.00002 -0.00001 77 2S -0.00003 0.00001 0.00005 -0.00006 -0.00005 78 2PX 0.00008 0.00005 -0.00007 -0.00005 -0.00003 79 2PY 0.00002 0.00001 -0.00001 -0.00007 0.00006 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00081 0.00108 -0.00144 -0.00128 0.00026 82 3PX 0.00010 0.00059 -0.00050 -0.00035 0.00063 83 3PY 0.00016 0.00011 -0.00062 -0.00016 0.00008 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00006 0.00004 -0.00003 -0.00004 0.00001 86 4YY 0.00001 0.00002 -0.00003 -0.00007 0.00006 87 4ZZ 0.00001 0.00002 0.00000 -0.00003 -0.00003 88 4XY 0.00000 0.00001 -0.00003 -0.00003 0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00001 0.00009 -0.00002 -0.70180 0.70258 92 2S 0.00021 0.00006 0.00027 -0.03522 0.03403 93 2PX 0.00030 0.00008 -0.00001 -0.00066 0.00058 94 2PY 0.00028 -0.00003 0.00013 -0.00026 0.00009 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00145 0.00133 -0.00219 0.00930 -0.00413 97 3PX -0.00176 0.00194 -0.00156 -0.00728 0.00261 98 3PY -0.00143 -0.00550 0.00373 0.00873 -0.00147 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00014 0.00026 -0.00013 0.00611 -0.00637 101 4YY 0.00012 0.00070 -0.00070 0.00555 -0.00555 102 4ZZ 0.00000 0.00018 -0.00005 0.00638 -0.00685 103 4XY 0.00014 -0.00030 0.00034 0.00018 -0.00022 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.99265 0.00000 0.00008 0.00000 0.00003 107 2S 0.02557 0.00000 0.00017 0.00000 0.00068 108 2PX -0.00091 0.00000 -0.00003 0.00000 -0.00001 109 2PY 0.00000 -0.00004 0.00000 0.00018 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.01455 -0.00002 -0.00136 0.00000 -0.00206 112 3PX -0.00049 0.00001 0.00069 0.00000 0.00102 113 3PY 0.00000 -0.00015 0.00000 -0.00215 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00847 0.00000 0.00012 0.00000 -0.00006 116 4YY -0.00838 0.00000 -0.00002 0.00000 -0.00050 117 4ZZ -0.00835 0.00000 0.00004 0.00000 0.00070 118 4XY 0.00000 0.00001 0.00000 0.00055 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 C 1S -0.00001 -0.00009 -0.00001 0.70283 0.70156 122 2S 0.00021 -0.00005 0.00027 0.03527 0.03398 123 2PX 0.00030 -0.00008 -0.00001 0.00066 0.00058 124 2PY -0.00028 -0.00003 -0.00013 -0.00027 -0.00009 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00145 -0.00139 -0.00215 -0.00930 -0.00411 127 3PX -0.00176 -0.00198 -0.00150 0.00728 0.00260 128 3PY 0.00143 -0.00561 -0.00356 0.00873 0.00146 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00014 -0.00027 -0.00012 -0.00612 -0.00636 131 4YY 0.00012 -0.00072 -0.00068 -0.00556 -0.00554 132 4ZZ 0.00000 -0.00018 -0.00005 -0.00639 -0.00684 133 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0.90963 138 2PX 1.09145 139 2PY 0.95140 140 2PZ 0.82624 141 3S 1.04049 142 3PX 0.61229 143 3PY 0.47059 144 3PZ 0.53236 145 4XX -0.01281 146 4YY -0.00223 147 4ZZ -0.00927 148 4XY 0.00810 149 4XZ 0.00187 150 4YZ 0.00961 151 11 O 1S 1.99235 152 2S 0.90963 153 2PX 1.09145 154 2PY 0.95140 155 2PZ 0.82624 156 3S 1.04049 157 3PX 0.61229 158 3PY 0.47059 159 3PZ 0.53236 160 4XX -0.01281 161 4YY -0.00223 162 4ZZ -0.00927 163 4XY 0.00810 164 4XZ 0.00187 165 4YZ 0.00961 166 12 H 1S 0.52673 167 2S 0.29800 168 13 H 1S 0.53084 169 2S 0.31191 170 14 H 1S 0.53084 171 2S 0.31191 172 15 H 1S 0.52673 173 2S 0.29800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082840 0.444906 -0.053634 -0.038499 -0.010090 0.496488 2 C 0.444906 5.082840 0.496488 -0.010090 -0.038499 -0.053634 3 C -0.053634 0.496488 5.036922 0.487297 -0.023882 -0.051422 4 C -0.038499 -0.010090 0.487297 4.889875 0.526592 -0.023882 5 C -0.010090 -0.038499 -0.023882 0.526592 4.889875 0.487297 6 C 0.496488 -0.053634 -0.051422 -0.023882 0.487297 5.036922 7 C 0.248164 -0.018328 0.011079 -0.000509 0.006352 -0.062125 8 O -0.090753 -0.090753 0.004502 -0.000075 -0.000075 0.004502 9 C -0.018328 0.248164 -0.062125 0.006352 -0.000509 0.011079 10 O -0.077493 0.003075 -0.000068 -0.000003 0.000180 0.002345 11 O 0.003075 -0.077493 0.002345 0.000180 -0.000003 -0.000068 12 H 0.004871 -0.034402 0.357022 -0.040889 0.003749 0.000398 13 H 0.001014 0.002550 -0.038321 0.363377 -0.038135 0.004008 14 H 0.002550 0.001014 0.004008 -0.038135 0.363377 -0.038321 15 H -0.034402 0.004871 0.000398 0.003749 -0.040889 0.357022 7 8 9 10 11 12 1 C 0.248164 -0.090753 -0.018328 -0.077493 0.003075 0.004871 2 C -0.018328 -0.090753 0.248164 0.003075 -0.077493 -0.034402 3 C 0.011079 0.004502 -0.062125 -0.000068 0.002345 0.357022 4 C -0.000509 -0.000075 0.006352 -0.000003 0.000180 -0.040889 5 C 0.006352 -0.000075 -0.000509 0.000180 -0.000003 0.003749 6 C -0.062125 0.004502 0.011079 0.002345 -0.000068 0.000398 7 C 4.461876 0.211755 -0.057983 0.617530 0.000285 -0.000138 8 O 0.211755 8.362596 0.211755 -0.066949 -0.066949 0.000095 9 C -0.057983 0.211755 4.461877 0.000285 0.617530 -0.003952 10 O 0.617530 -0.066949 0.000285 7.939637 -0.000024 0.000000 11 O 0.000285 -0.066949 0.617530 -0.000024 7.939638 0.003562 12 H -0.000138 0.000095 -0.003952 0.000000 0.003562 0.538473 13 H 0.000013 0.000000 -0.000118 0.000000 0.000001 -0.003932 14 H -0.000118 0.000000 0.000013 0.000001 0.000000 -0.000139 15 H -0.003952 0.000095 -0.000138 0.003562 0.000000 0.000016 13 14 15 1 C 0.001014 0.002550 -0.034402 2 C 0.002550 0.001014 0.004871 3 C -0.038321 0.004008 0.000398 4 C 0.363377 -0.038135 0.003749 5 C -0.038135 0.363377 -0.040889 6 C 0.004008 -0.038321 0.357022 7 C 0.000013 -0.000118 -0.003952 8 O 0.000000 0.000000 0.000095 9 C -0.000118 0.000013 -0.000138 10 O 0.000000 0.000001 0.003562 11 O 0.000001 0.000000 0.000000 12 H -0.003932 -0.000139 0.000016 13 H 0.557387 -0.004955 -0.000139 14 H -0.004955 0.557387 -0.003932 15 H -0.000139 -0.003932 0.538473 Mulliken atomic charges: 1 1 C 0.039290 2 C 0.039290 3 C -0.170610 4 C -0.125341 5 C -0.125341 6 C -0.170610 7 C 0.586098 8 O -0.479748 9 C 0.586098 10 O -0.422080 11 O -0.422080 12 H 0.175266 13 H 0.157251 14 H 0.157251 15 H 0.175266 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039290 2 C 0.039290 3 C 0.004656 4 C 0.031909 5 C 0.031910 6 C 0.004656 7 C 0.586098 8 O -0.479748 9 C 0.586098 10 O -0.422080 11 O -0.422080 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.168525 2 C -0.168525 3 C -0.008900 4 C 0.005184 5 C 0.005184 6 C -0.008900 7 C 1.206329 8 O -0.845610 9 C 1.206329 10 O -0.710228 11 O -0.710228 12 H 0.062796 13 H 0.036150 14 H 0.036150 15 H 0.062796 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.168525 2 C -0.168525 3 C 0.053896 4 C 0.041334 5 C 0.041334 6 C 0.053896 7 C 1.206329 8 O -0.845610 9 C 1.206329 10 O -0.710228 11 O -0.710228 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1480.2030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7419 Y= 0.0000 Z= 0.0002 Tot= 5.7419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4319 YY= -65.4236 ZZ= -60.1955 XY= 0.0000 XZ= -0.0024 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5851 YY= -3.4066 ZZ= 1.8215 XY= 0.0000 XZ= -0.0024 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6356 YYY= 0.0000 ZZZ= -0.0068 XYY= -26.8747 XXY= 0.0000 XXZ= 0.0102 XZZ= 13.0527 YZZ= 0.0000 YYZ= 0.0036 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1033.5394 YYYY= -747.2772 ZZZZ= -55.3654 XXXY= 0.0000 XXXZ= 0.0817 YYYX= 0.0000 YYYZ= 0.0017 ZZZX= 0.1130 ZZZY= 0.0029 XXYY= -317.8399 XXZZ= -197.9438 YYZZ= -127.1771 XXYZ= -0.0009 YYXZ= 0.0347 ZZXY= 0.0000 N-N= 5.564519133856D+02 E-N=-2.355883351370D+03 KE= 5.281572215274D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.21838 29.02423 2 (A)--O -19.16908 29.02378 3 (A)--O -19.16908 29.02560 4 (A)--O -10.34431 15.89002 5 (A)--O -10.34430 15.88569 6 (A)--O -10.23786 15.87110 7 (A)--O -10.23735 15.87921 8 (A)--O -10.23661 15.87966 9 (A)--O -10.23654 15.88408 10 (A)--O -10.23534 15.87777 11 (A)--O -10.23484 15.88797 12 (A)--O -1.13938 2.43365 13 (A)--O -1.07877 2.70658 14 (A)--O -1.03988 2.83231 15 (A)--O -0.90290 1.55847 16 (A)--O -0.80851 1.68978 17 (A)--O -0.79339 1.65753 18 (A)--O -0.69327 2.06139 19 (A)--O -0.67434 1.59574 20 (A)--O -0.63653 1.75766 21 (A)--O -0.59330 1.33870 22 (A)--O -0.53921 1.63923 23 (A)--O -0.50524 1.68802 24 (A)--O -0.50034 1.74016 25 (A)--O -0.49913 1.46540 26 (A)--O -0.47610 1.34145 27 (A)--O -0.46425 2.01641 28 (A)--O -0.45530 2.40022 29 (A)--O -0.41819 1.75519 30 (A)--O -0.40612 2.34553 31 (A)--O -0.40548 1.52538 32 (A)--O -0.40135 1.12486 33 (A)--O -0.39310 1.52713 34 (A)--O -0.33296 2.40989 35 (A)--O -0.31309 2.30099 36 (A)--O -0.29471 1.29179 37 (A)--O -0.29393 1.20544 38 (A)--O -0.29015 2.54057 39 (A)--V -0.09577 1.76818 40 (A)--V -0.06044 1.51923 41 (A)--V 0.01720 1.75874 42 (A)--V 0.05318 2.23353 43 (A)--V 0.07316 1.04221 44 (A)--V 0.11743 1.10684 45 (A)--V 0.14346 1.25041 46 (A)--V 0.14902 1.28672 47 (A)--V 0.15192 1.92062 48 (A)--V 0.15648 2.92099 49 (A)--V 0.18825 2.13976 50 (A)--V 0.22876 1.79788 51 (A)--V 0.23035 2.07243 52 (A)--V 0.26507 1.90386 53 (A)--V 0.28727 2.03056 54 (A)--V 0.30811 1.85067 55 (A)--V 0.33324 1.72694 56 (A)--V 0.36592 2.18909 57 (A)--V 0.38602 2.91258 58 (A)--V 0.46696 1.95749 59 (A)--V 0.49408 2.57265 60 (A)--V 0.49408 2.21281 61 (A)--V 0.50889 2.00368 62 (A)--V 0.51053 1.89140 63 (A)--V 0.52936 2.28903 64 (A)--V 0.53618 1.99408 65 (A)--V 0.54287 1.96169 66 (A)--V 0.54537 2.60577 67 (A)--V 0.57364 1.98413 68 (A)--V 0.57722 2.03955 69 (A)--V 0.58428 2.15207 70 (A)--V 0.60127 2.10015 71 (A)--V 0.61072 2.14571 72 (A)--V 0.65024 3.25941 73 (A)--V 0.66650 2.18781 74 (A)--V 0.67448 3.25816 75 (A)--V 0.67708 2.18902 76 (A)--V 0.73943 2.35944 77 (A)--V 0.75208 2.41182 78 (A)--V 0.77343 2.26060 79 (A)--V 0.79620 2.65525 80 (A)--V 0.79977 2.96025 81 (A)--V 0.81000 2.49086 82 (A)--V 0.85466 2.39334 83 (A)--V 0.88374 2.74613 84 (A)--V 0.89361 2.41863 85 (A)--V 0.90529 2.58085 86 (A)--V 0.91307 2.47535 87 (A)--V 0.93724 3.53391 88 (A)--V 0.95798 2.83676 89 (A)--V 0.98784 2.53529 90 (A)--V 1.01078 3.31863 91 (A)--V 1.01243 2.43190 92 (A)--V 1.03304 3.36822 93 (A)--V 1.03604 2.94405 94 (A)--V 1.08082 2.59096 95 (A)--V 1.10389 2.48618 96 (A)--V 1.11281 2.70637 97 (A)--V 1.15611 2.94749 98 (A)--V 1.19407 2.57932 99 (A)--V 1.20296 2.38914 100 (A)--V 1.27409 2.77189 101 (A)--V 1.28318 2.47583 102 (A)--V 1.31550 2.53725 103 (A)--V 1.37266 2.59090 104 (A)--V 1.37918 2.52617 105 (A)--V 1.38909 2.63713 106 (A)--V 1.39814 2.71522 107 (A)--V 1.40139 2.58382 108 (A)--V 1.42120 2.62027 109 (A)--V 1.45345 2.67542 110 (A)--V 1.45368 2.66690 111 (A)--V 1.51736 3.07244 112 (A)--V 1.57985 3.29824 113 (A)--V 1.61457 2.99031 114 (A)--V 1.71010 3.09213 115 (A)--V 1.72263 2.81895 116 (A)--V 1.72520 2.89210 117 (A)--V 1.73362 3.51180 118 (A)--V 1.73927 3.07086 119 (A)--V 1.78105 3.26172 120 (A)--V 1.78656 3.04597 121 (A)--V 1.79986 2.98802 122 (A)--V 1.82212 2.94491 123 (A)--V 1.84870 3.32755 124 (A)--V 1.88473 3.34189 125 (A)--V 1.88858 3.17814 126 (A)--V 1.92515 3.19597 127 (A)--V 1.93035 3.32615 128 (A)--V 1.95547 3.45778 129 (A)--V 1.96210 3.55716 130 (A)--V 2.02560 3.59509 131 (A)--V 2.07384 3.65290 132 (A)--V 2.10142 3.36192 133 (A)--V 2.10609 3.37742 134 (A)--V 2.12503 3.68264 135 (A)--V 2.13516 3.69261 136 (A)--V 2.22050 3.75313 137 (A)--V 2.22563 3.49152 138 (A)--V 2.23027 3.51785 139 (A)--V 2.26440 3.56217 140 (A)--V 2.26989 3.53349 141 (A)--V 2.34803 3.81110 142 (A)--V 2.37810 4.51930 143 (A)--V 2.48090 3.75818 144 (A)--V 2.49366 4.38830 145 (A)--V 2.52285 4.20150 146 (A)--V 2.55730 3.86513 147 (A)--V 2.61328 4.46814 148 (A)--V 2.62115 4.28306 149 (A)--V 2.66777 4.55546 150 (A)--V 2.67693 4.57297 151 (A)--V 2.68795 3.99016 152 (A)--V 2.70705 4.03937 153 (A)--V 2.71807 4.55248 154 (A)--V 2.79587 4.71280 155 (A)--V 2.85319 4.61213 156 (A)--V 2.89789 4.92090 157 (A)--V 2.97230 5.02607 158 (A)--V 3.02431 4.96944 159 (A)--V 3.06227 4.98368 160 (A)--V 3.14378 5.18160 161 (A)--V 3.28004 5.35599 162 (A)--V 3.42494 5.27918 163 (A)--V 3.95386 10.49173 164 (A)--V 3.98565 10.03226 165 (A)--V 4.04521 10.20117 166 (A)--V 4.10699 10.52597 167 (A)--V 4.11266 10.18572 168 (A)--V 4.27276 10.35214 169 (A)--V 4.37902 10.25998 170 (A)--V 4.41364 10.48466 171 (A)--V 4.51952 11.58537 172 (A)--V 4.63251 11.22316 173 (A)--V 4.85600 11.45542 Total kinetic energy from orbitals= 5.281572215274D+02 Exact polarizability: 109.934 0.000 106.582 -0.017 0.000 31.490 Approx polarizability: 179.682 0.000 203.998 -0.027 0.002 49.416 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039572 -0.000050218 -0.000012761 2 6 0.000039680 -0.000050030 -0.000031490 3 6 0.000049477 -0.000001400 -0.000005707 4 6 0.000038916 -0.000009536 0.000001760 5 6 -0.000038903 -0.000009681 0.000000746 6 6 -0.000049523 -0.000001217 0.000002948 7 6 -0.000061931 -0.000036655 0.000031853 8 8 0.000000056 0.000073463 -0.000045203 9 6 0.000062011 -0.000036854 0.000109805 10 8 -0.000036877 0.000087196 -0.000011027 11 8 0.000036727 0.000087280 -0.000040497 12 1 0.000012159 0.000011410 -0.000000318 13 1 0.000030473 -0.000037591 0.000000706 14 1 -0.000030487 -0.000037570 -0.000000489 15 1 -0.000012207 0.000011405 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109805 RMS 0.000040362 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000040( 1) -0.000050( 16) -0.000013( 31) 2 C 0.000040( 2) -0.000050( 17) -0.000031( 32) 3 C 0.000049( 3) -0.000001( 18) -0.000006( 33) 4 C 0.000039( 4) -0.000010( 19) 0.000002( 34) 5 C -0.000039( 5) -0.000010( 20) 0.000001( 35) 6 C -0.000050( 6) -0.000001( 21) 0.000003( 36) 7 C -0.000062( 7) -0.000037( 22) 0.000032( 37) 8 O 0.000000( 8) 0.000073( 23) -0.000045( 38) 9 C 0.000062( 9) -0.000037( 24) 0.000110( 39) 10 O -0.000037( 10) 0.000087( 25) -0.000011( 40) 11 O 0.000037( 11) 0.000087( 26) -0.000040( 41) 12 H 0.000012( 12) 0.000011( 27) 0.000000( 42) 13 H 0.000030( 13) -0.000038( 28) 0.000001( 43) 14 H -0.000030( 14) -0.000038( 29) 0.000000( 44) 15 H -0.000012( 15) 0.000011( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000109805 RMS 0.000040362 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. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 556.4519133856 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 173 RedAO= T NBF= 173 NBsUse= 173 1.00D-06 NBFU= 173 The nuclear repulsion energy is now 556.4519133856 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) = -532.956518001 A.U. after 10 cycles Convg = 0.6930D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 173 NBasis= 173 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 173 NOA= 38 NOB= 38 NVA= 135 NVB= 135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.22039 -19.17071 -19.17071 -10.34569 -10.34567 Alpha occ. eigenvalues -- -10.23569 -10.23513 -10.23328 -10.23327 -10.23072 Alpha occ. eigenvalues -- -10.23020 -1.14130 -1.08064 -1.04176 -0.90005 Alpha occ. eigenvalues -- -0.80563 -0.79025 -0.69321 -0.67129 -0.63553 Alpha occ. eigenvalues -- -0.59083 -0.53702 -0.50375 -0.50058 -0.49764 Alpha occ. eigenvalues -- -0.47312 -0.46362 -0.45685 -0.41998 -0.40781 Alpha occ. eigenvalues -- -0.40107 -0.39857 -0.38975 -0.33530 -0.31456 Alpha occ. eigenvalues -- -0.29198 -0.29168 -0.29076 Alpha virt. eigenvalues -- -0.09513 -0.05769 0.01957 0.05265 0.07986 Alpha virt. eigenvalues -- 0.12245 0.14883 0.15437 0.15451 0.15531 Alpha virt. eigenvalues -- 0.19058 0.23189 0.23233 0.26693 0.28760 Alpha virt. eigenvalues -- 0.31077 0.33625 0.36658 0.38610 0.46762 Alpha virt. eigenvalues -- 0.49200 0.49689 0.51181 0.51365 0.52979 Alpha virt. eigenvalues -- 0.53747 0.54647 0.54828 0.57777 0.58147 Alpha virt. eigenvalues -- 0.58572 0.60400 0.61453 0.64894 0.66835 Alpha virt. eigenvalues -- 0.67431 0.68016 0.73757 0.75088 0.77531 Alpha virt. eigenvalues -- 0.80000 0.80436 0.81444 0.85948 0.88500 Alpha virt. eigenvalues -- 0.89509 0.90739 0.91421 0.93442 0.96045 Alpha virt. eigenvalues -- 0.98970 1.00854 1.01469 1.03027 1.03372 Alpha virt. eigenvalues -- 1.08059 1.10486 1.11490 1.15741 1.19621 Alpha virt. eigenvalues -- 1.20590 1.27414 1.28348 1.31552 1.37330 Alpha virt. eigenvalues -- 1.38298 1.38775 1.40062 1.40279 1.42375 Alpha virt. eigenvalues -- 1.45528 1.45739 1.51614 1.57783 1.61452 Alpha virt. eigenvalues -- 1.71026 1.72137 1.72514 1.73277 1.74070 Alpha virt. eigenvalues -- 1.77977 1.78482 1.80057 1.82084 1.84936 Alpha virt. eigenvalues -- 1.88803 1.89057 1.92461 1.93013 1.95557 Alpha virt. eigenvalues -- 1.96398 2.02766 2.07599 2.10343 2.10727 Alpha virt. eigenvalues -- 2.12675 2.13799 2.22187 2.22838 2.23263 Alpha virt. eigenvalues -- 2.26685 2.27027 2.34860 2.37845 2.48042 Alpha virt. eigenvalues -- 2.49456 2.52337 2.55867 2.61641 2.62257 Alpha virt. eigenvalues -- 2.66759 2.67871 2.68636 2.70776 2.72058 Alpha virt. eigenvalues -- 2.79913 2.85472 2.89631 2.97128 3.02376 Alpha virt. eigenvalues -- 3.06212 3.14204 3.28095 3.42726 3.95212 Alpha virt. eigenvalues -- 3.98517 4.04940 4.10859 4.11568 4.27516 Alpha virt. eigenvalues -- 4.38220 4.41242 4.51806 4.63327 4.85586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083266 0.443547 -0.053286 -0.038728 -0.009625 0.496994 2 C 0.443547 5.083266 0.496994 -0.009625 -0.038728 -0.053286 3 C -0.053286 0.496994 5.036264 0.486772 -0.023843 -0.051457 4 C -0.038728 -0.009625 0.486772 4.886968 0.525777 -0.023843 5 C -0.009625 -0.038728 -0.023843 0.525777 4.886968 0.486772 6 C 0.496994 -0.053286 -0.051457 -0.023843 0.486772 5.036264 7 C 0.249844 -0.017599 0.011124 -0.000564 0.006435 -0.062842 8 O -0.091052 -0.091052 0.004453 -0.000075 -0.000075 0.004453 9 C -0.017599 0.249844 -0.062842 0.006435 -0.000564 0.011124 10 O -0.078262 0.003137 -0.000067 -0.000003 0.000181 0.002254 11 O 0.003137 -0.078262 0.002254 0.000181 -0.000003 -0.000067 12 H 0.004816 -0.035593 0.357900 -0.039930 0.003763 0.000390 13 H 0.001004 0.002526 -0.037761 0.364419 -0.036677 0.003931 14 H 0.002526 0.001004 0.003931 -0.036677 0.364419 -0.037761 15 H -0.035593 0.004816 0.000390 0.003763 -0.039930 0.357900 7 8 9 10 11 12 1 C 0.249844 -0.091052 -0.017599 -0.078262 0.003137 0.004816 2 C -0.017599 -0.091052 0.249844 0.003137 -0.078262 -0.035593 3 C 0.011124 0.004453 -0.062842 -0.000067 0.002254 0.357900 4 C -0.000564 -0.000075 0.006435 -0.000003 0.000181 -0.039930 5 C 0.006435 -0.000075 -0.000564 0.000181 -0.000003 0.003763 6 C -0.062842 0.004453 0.011124 0.002254 -0.000067 0.000390 7 C 4.464778 0.211081 -0.059097 0.617990 0.000256 -0.000137 8 O 0.211081 8.370022 0.211081 -0.066778 -0.066778 0.000092 9 C -0.059097 0.211081 4.464778 0.000256 0.617990 -0.004061 10 O 0.617990 -0.066778 0.000256 7.945377 -0.000024 0.000000 11 O 0.000256 -0.066778 0.617990 -0.000024 7.945377 0.003464 12 H -0.000137 0.000092 -0.004061 0.000000 0.003464 0.536900 13 H 0.000013 0.000000 -0.000116 0.000000 0.000001 -0.003881 14 H -0.000116 0.000000 0.000013 0.000001 0.000000 -0.000137 15 H -0.004061 0.000092 -0.000137 0.003464 0.000000 0.000016 13 14 15 1 C 0.001004 0.002526 -0.035593 2 C 0.002526 0.001004 0.004816 3 C -0.037761 0.003931 0.000390 4 C 0.364419 -0.036677 0.003763 5 C -0.036677 0.364419 -0.039930 6 C 0.003931 -0.037761 0.357900 7 C 0.000013 -0.000116 -0.004061 8 O 0.000000 0.000000 0.000092 9 C -0.000116 0.000013 -0.000137 10 O 0.000000 0.000001 0.003464 11 O 0.000001 0.000000 0.000000 12 H -0.003881 -0.000137 0.000016 13 H 0.543799 -0.004771 -0.000137 14 H -0.004771 0.543799 -0.003881 15 H -0.000137 -0.003881 0.536900 Mulliken atomic charges: 1 1 C 0.039013 2 C 0.039012 3 C -0.170828 4 C -0.124869 5 C -0.124869 6 C -0.170828 7 C 0.582896 8 O -0.485464 9 C 0.582896 10 O -0.427525 11 O -0.427525 12 H 0.176396 13 H 0.167649 14 H 0.167649 15 H 0.176396 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039013 2 C 0.039012 3 C 0.005568 4 C 0.042781 5 C 0.042781 6 C 0.005568 7 C 0.582896 8 O -0.485464 9 C 0.582896 10 O -0.427525 11 O -0.427525 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.176762 2 C -0.176762 3 C -0.008652 4 C 0.007709 5 C 0.007709 6 C -0.008652 7 C 1.217450 8 O -0.851632 9 C 1.217451 10 O -0.722840 11 O -0.722840 12 H 0.063762 13 H 0.045148 14 H 0.045148 15 H 0.063762 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.176762 2 C -0.176762 3 C 0.055111 4 C 0.052857 5 C 0.052858 6 C 0.055110 7 C 1.217450 8 O -0.851632 9 C 1.217451 10 O -0.722840 11 O -0.722840 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1479.7759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2705 Y= 0.0000 Z= 0.0002 Tot= 6.2705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.7394 YY= -65.5541 ZZ= -60.1830 XY= 0.0000 XZ= -0.0025 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0861 YY= -3.7286 ZZ= 1.6425 XY= 0.0000 XZ= -0.0025 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.7465 YYY= 0.0000 ZZZ= -0.0066 XYY= -28.2348 XXY= 0.0000 XXZ= 0.0111 XZZ= 12.7578 YZZ= 0.0000 YYZ= 0.0038 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1021.3854 YYYY= -748.4818 ZZZZ= -55.3340 XXXY= 0.0000 XXXZ= 0.0792 YYYX= 0.0000 YYYZ= 0.0017 ZZZX= 0.1127 ZZZY= 0.0029 XXYY= -317.2429 XXZZ= -197.4646 YYZZ= -127.2266 XXYZ= -0.0009 YYXZ= 0.0345 ZZXY= 0.0000 N-N= 5.564519133856D+02 E-N=-2.355968434049D+03 KE= 5.281615588994D+02 Exact polarizability: 110.164 0.000 106.472 -0.017 0.000 31.489 Approx polarizability: 180.741 0.000 203.622 -0.027 0.002 49.420 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805132 -0.000521599 -0.000013104 2 6 0.000804946 0.000521707 -0.000031837 3 6 0.000226550 0.000193229 -0.000005809 4 6 -0.000278968 0.000170545 0.000001917 5 6 -0.000278824 -0.000170532 0.000000868 6 6 0.000226367 -0.000193276 0.000002896 7 6 -0.002817945 0.000499382 0.000032245 8 8 0.001663684 0.000000055 -0.000045270 9 6 -0.002817746 -0.000499301 0.000110228 10 8 0.001297149 -0.000708636 -0.000011083 11 8 0.001297064 0.000708487 -0.000040441 12 1 -0.000172870 -0.000008658 -0.000000350 13 1 0.000109174 -0.000079670 0.000000632 14 1 0.000109153 0.000079656 -0.000000585 15 1 -0.000172865 0.000008610 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817945 RMS 0.000758100 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. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 556.4519133856 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 173 RedAO= T NBF= 173 NBsUse= 173 1.00D-06 NBFU= 173 The nuclear repulsion energy is now 556.4519133856 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) = -532.947979766 A.U. after 10 cycles Convg = 0.7292D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 173 NBasis= 173 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 173 NOA= 38 NOB= 38 NVA= 135 NVB= 135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 6.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21637 -19.16745 -19.16745 -10.34292 -10.34290 Alpha occ. eigenvalues -- -10.24040 -10.24021 -10.24003 -10.23960 -10.23951 Alpha occ. eigenvalues -- -10.23924 -1.13746 -1.07689 -1.03799 -0.90582 Alpha occ. eigenvalues -- -0.81143 -0.79658 -0.69350 -0.67742 -0.63747 Alpha occ. eigenvalues -- -0.59584 -0.54140 -0.50773 -0.50252 -0.49773 Alpha occ. eigenvalues -- -0.47924 -0.46455 -0.45365 -0.41641 -0.40981 Alpha occ. eigenvalues -- -0.40441 -0.40418 -0.39636 -0.33062 -0.31157 Alpha occ. eigenvalues -- -0.29770 -0.29714 -0.28830 Alpha virt. eigenvalues -- -0.09651 -0.06326 0.01485 0.05378 0.06618 Alpha virt. eigenvalues -- 0.11206 0.13812 0.14317 0.14951 0.15775 Alpha virt. eigenvalues -- 0.18641 0.22543 0.22830 0.26314 0.28707 Alpha virt. eigenvalues -- 0.30548 0.33033 0.36527 0.38597 0.46601 Alpha virt. eigenvalues -- 0.49117 0.49606 0.50612 0.50735 0.52868 Alpha virt. eigenvalues -- 0.53468 0.53934 0.54273 0.56847 0.57303 Alpha virt. eigenvalues -- 0.58390 0.59852 0.60696 0.65157 0.66467 Alpha virt. eigenvalues -- 0.67412 0.67469 0.74126 0.75301 0.77160 Alpha virt. eigenvalues -- 0.79227 0.79429 0.80657 0.84952 0.88227 Alpha virt. eigenvalues -- 0.89216 0.90317 0.91211 0.94006 0.95570 Alpha virt. eigenvalues -- 0.98606 1.01018 1.01302 1.03582 1.03840 Alpha virt. eigenvalues -- 1.08053 1.10277 1.11126 1.15501 1.19199 Alpha virt. eigenvalues -- 1.19998 1.27410 1.28285 1.31546 1.37192 Alpha virt. eigenvalues -- 1.37536 1.39045 1.39575 1.39964 1.41851 Alpha virt. eigenvalues -- 1.44948 1.45254 1.51855 1.58190 1.61461 Alpha virt. eigenvalues -- 1.70989 1.72389 1.72521 1.73444 1.73773 Alpha virt. eigenvalues -- 1.78233 1.78803 1.79932 1.82345 1.84797 Alpha virt. eigenvalues -- 1.88147 1.88670 1.92567 1.93046 1.95556 Alpha virt. eigenvalues -- 1.96019 2.02360 2.07166 2.09933 2.10487 Alpha virt. eigenvalues -- 2.12332 2.13234 2.21914 2.22288 2.22778 Alpha virt. eigenvalues -- 2.26193 2.26968 2.34744 2.37776 2.48137 Alpha virt. eigenvalues -- 2.49275 2.52216 2.55593 2.61010 2.61985 Alpha virt. eigenvalues -- 2.66686 2.67626 2.68956 2.70640 2.71554 Alpha virt. eigenvalues -- 2.79256 2.85164 2.89947 2.97334 3.02489 Alpha virt. eigenvalues -- 3.06246 3.14554 3.27911 3.42263 3.95556 Alpha virt. eigenvalues -- 3.98608 4.04094 4.10542 4.10964 4.27035 Alpha virt. eigenvalues -- 4.37580 4.41487 4.52103 4.63172 4.85619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082771 0.446133 -0.053993 -0.038263 -0.010574 0.495798 2 C 0.446133 5.082771 0.495798 -0.010574 -0.038263 -0.053993 3 C -0.053993 0.495798 5.037867 0.487716 -0.023931 -0.051376 4 C -0.038263 -0.010574 0.487716 4.893057 0.527409 -0.023931 5 C -0.010574 -0.038263 -0.023931 0.527409 4.893057 0.487716 6 C 0.495798 -0.053993 -0.051376 -0.023931 0.487716 5.037867 7 C 0.246411 -0.019036 0.011038 -0.000453 0.006270 -0.061414 8 O -0.090445 -0.090445 0.004552 -0.000075 -0.000075 0.004552 9 C -0.019036 0.246411 -0.061414 0.006270 -0.000453 0.011038 10 O -0.076732 0.003016 -0.000069 -0.000003 0.000180 0.002432 11 O 0.003016 -0.076732 0.002432 0.000180 -0.000003 -0.000069 12 H 0.004928 -0.033214 0.356132 -0.041853 0.003734 0.000405 13 H 0.001023 0.002575 -0.038885 0.362129 -0.039646 0.004089 14 H 0.002575 0.001023 0.004089 -0.039646 0.362129 -0.038885 15 H -0.033214 0.004928 0.000405 0.003734 -0.041853 0.356132 7 8 9 10 11 12 1 C 0.246411 -0.090445 -0.019036 -0.076732 0.003016 0.004928 2 C -0.019036 -0.090445 0.246411 0.003016 -0.076732 -0.033214 3 C 0.011038 0.004552 -0.061414 -0.000069 0.002432 0.356132 4 C -0.000453 -0.000075 0.006270 -0.000003 0.000180 -0.041853 5 C 0.006270 -0.000075 -0.000453 0.000180 -0.000003 0.003734 6 C -0.061414 0.004552 0.011038 0.002432 -0.000069 0.000405 7 C 4.459283 0.212373 -0.056892 0.616973 0.000314 -0.000140 8 O 0.212373 8.355247 0.212373 -0.067121 -0.067121 0.000098 9 C -0.056892 0.212373 4.459283 0.000314 0.616973 -0.003840 10 O 0.616973 -0.067121 0.000314 7.934008 -0.000024 0.000000 11 O 0.000314 -0.067121 0.616973 -0.000024 7.934008 0.003663 12 H -0.000140 0.000098 -0.003840 0.000000 0.003663 0.540037 13 H 0.000013 0.000001 -0.000119 0.000000 0.000001 -0.003984 14 H -0.000119 0.000001 0.000013 0.000001 0.000000 -0.000142 15 H -0.003840 0.000098 -0.000140 0.003663 0.000000 0.000017 13 14 15 1 C 0.001023 0.002575 -0.033214 2 C 0.002575 0.001023 0.004928 3 C -0.038885 0.004089 0.000405 4 C 0.362129 -0.039646 0.003734 5 C -0.039646 0.362129 -0.041853 6 C 0.004089 -0.038885 0.356132 7 C 0.000013 -0.000119 -0.003840 8 O 0.000001 0.000001 0.000098 9 C -0.000119 0.000013 -0.000140 10 O 0.000000 0.000001 0.003663 11 O 0.000001 0.000000 0.000000 12 H -0.003984 -0.000142 0.000017 13 H 0.571371 -0.005148 -0.000142 14 H -0.005148 0.571370 -0.003984 15 H -0.000142 -0.003984 0.540037 Mulliken atomic charges: 1 1 C 0.039602 2 C 0.039602 3 C -0.170360 4 C -0.125697 5 C -0.125697 6 C -0.170361 7 C 0.589218 8 O -0.474012 9 C 0.589218 10 O -0.416639 11 O -0.416639 12 H 0.174158 13 H 0.146725 14 H 0.146725 15 H 0.174158 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039602 2 C 0.039602 3 C 0.003797 4 C 0.021028 5 C 0.021028 6 C 0.003797 7 C 0.589218 8 O -0.474012 9 C 0.589218 10 O -0.416639 11 O -0.416639 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.160376 2 C -0.160376 3 C -0.009037 4 C 0.002704 5 C 0.002704 6 C -0.009037 7 C 1.195091 8 O -0.839292 9 C 1.195091 10 O -0.697711 11 O -0.697711 12 H 0.061889 13 H 0.027087 14 H 0.027087 15 H 0.061889 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.160376 2 C -0.160376 3 C 0.052852 4 C 0.029790 5 C 0.029791 6 C 0.052852 7 C 1.195091 8 O -0.839292 9 C 1.195091 10 O -0.697711 11 O -0.697711 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1480.6353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2144 Y= 0.0000 Z= 0.0001 Tot= 5.2144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1294 YY= -65.2945 ZZ= -60.2084 XY= 0.0000 XZ= -0.0022 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0814 YY= -3.0837 ZZ= 2.0024 XY= 0.0000 XZ= -0.0022 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.5027 YYY= 0.0000 ZZZ= -0.0069 XYY= -25.5159 XXY= 0.0000 XXZ= 0.0093 XZZ= 13.3468 YZZ= 0.0000 YYZ= 0.0034 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.8275 YYYY= -746.0815 ZZZZ= -55.3977 XXXY= 0.0000 XXXZ= 0.0842 YYYX= 0.0000 YYYZ= 0.0017 ZZZX= 0.1134 ZZZY= 0.0029 XXYY= -318.4590 XXZZ= -198.4274 YYZZ= -127.1292 XXYZ= -0.0009 YYXZ= 0.0350 ZZXY= 0.0000 N-N= 5.564519133856D+02 E-N=-2.355798130857D+03 KE= 5.281529736748D+02 Exact polarizability: 109.750 0.000 106.705 -0.017 0.000 31.489 Approx polarizability: 178.765 0.000 204.425 -0.027 0.002 49.414 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000670187 0.000401925 -0.000012421 2 6 -0.000670375 -0.000401817 -0.000031142 3 6 -0.000219581 -0.000088176 -0.000005609 4 6 0.000287738 -0.000089380 0.000001601 5 6 0.000287883 0.000089393 0.000000619 6 6 -0.000219765 0.000088130 0.000002996 7 6 0.002848660 -0.000596335 0.000031459 8 8 -0.001778161 0.000000057 -0.000045127 9 6 0.002848861 0.000596415 0.000109360 10 8 -0.001438720 0.000597410 -0.000010967 11 8 -0.001438804 -0.000597559 -0.000040536 12 1 0.000149242 0.000035915 -0.000000286 13 1 -0.000068008 0.000152866 0.000000787 14 1 -0.000068029 -0.000152879 -0.000000387 15 1 0.000149247 -0.000035963 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848861 RMS 0.000768757 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. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 556.4519133856 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 173 RedAO= T NBF= 173 NBsUse= 173 1.00D-06 NBFU= 173 The nuclear repulsion energy is now 556.4519133825 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) = -532.952242893 A.U. after 10 cycles Convg = 0.9940D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 173 NBasis= 173 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 173 NOA= 38 NOB= 38 NVA= 135 NVB= 135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 9.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21840 -19.17115 -19.16704 -10.34618 -10.34243 Alpha occ. eigenvalues -- -10.23835 -10.23780 -10.23704 -10.23585 -10.23522 Alpha occ. eigenvalues -- -10.23432 -1.13942 -1.07885 -1.03979 -0.90292 Alpha occ. eigenvalues -- -0.80853 -0.79339 -0.69329 -0.67435 -0.63654 Alpha occ. eigenvalues -- -0.59333 -0.53923 -0.50528 -0.50044 -0.49917 Alpha occ. eigenvalues -- -0.47613 -0.46471 -0.45473 -0.41821 -0.40654 Alpha occ. eigenvalues -- -0.40506 -0.40137 -0.39307 -0.33294 -0.31330 Alpha occ. eigenvalues -- -0.29473 -0.29391 -0.28993 Alpha virt. eigenvalues -- -0.09579 -0.06045 0.01719 0.05320 0.07279 Alpha virt. eigenvalues -- 0.11750 0.14141 0.15114 0.15193 0.15655 Alpha virt. eigenvalues -- 0.18826 0.22841 0.23060 0.26506 0.28733 Alpha virt. eigenvalues -- 0.30816 0.33323 0.36592 0.38603 0.46690 Alpha virt. eigenvalues -- 0.49390 0.49424 0.50885 0.51051 0.52935 Alpha virt. eigenvalues -- 0.53621 0.54275 0.54535 0.57360 0.57732 Alpha virt. eigenvalues -- 0.58439 0.60127 0.61069 0.65010 0.66649 Alpha virt. eigenvalues -- 0.67461 0.67712 0.73863 0.75282 0.77344 Alpha virt. eigenvalues -- 0.79436 0.80132 0.81016 0.85480 0.88366 Alpha virt. eigenvalues -- 0.89358 0.90472 0.91370 0.93716 0.95798 Alpha virt. eigenvalues -- 0.98779 1.01049 1.01246 1.03340 1.03604 Alpha virt. eigenvalues -- 1.08077 1.10390 1.11286 1.15613 1.19408 Alpha virt. eigenvalues -- 1.20295 1.27413 1.28317 1.31548 1.37266 Alpha virt. eigenvalues -- 1.37919 1.38909 1.39814 1.40138 1.42119 Alpha virt. eigenvalues -- 1.45345 1.45369 1.51735 1.57985 1.61455 Alpha virt. eigenvalues -- 1.71006 1.72148 1.72632 1.73357 1.73926 Alpha virt. eigenvalues -- 1.78098 1.78662 1.79988 1.82212 1.84873 Alpha virt. eigenvalues -- 1.88472 1.88858 1.92517 1.93035 1.95540 Alpha virt. eigenvalues -- 1.96219 2.02559 2.07384 2.10139 2.10610 Alpha virt. eigenvalues -- 2.12503 2.13516 2.22049 2.22563 2.23026 Alpha virt. eigenvalues -- 2.26440 2.26989 2.34801 2.37811 2.48090 Alpha virt. eigenvalues -- 2.49364 2.52286 2.55729 2.61327 2.62114 Alpha virt. eigenvalues -- 2.66777 2.67692 2.68782 2.70719 2.71806 Alpha virt. eigenvalues -- 2.79587 2.85316 2.89782 2.97234 3.02434 Alpha virt. eigenvalues -- 3.06226 3.14380 3.28004 3.42493 3.95379 Alpha virt. eigenvalues -- 3.98569 4.04519 4.10695 4.11269 4.27276 Alpha virt. eigenvalues -- 4.37900 4.41366 4.51950 4.63253 4.85601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081550 0.444873 -0.053920 -0.038314 -0.010014 0.497536 2 C 0.444873 5.084247 0.495356 -0.010153 -0.038688 -0.053347 3 C -0.053920 0.495356 5.042351 0.487705 -0.023601 -0.051425 4 C -0.038314 -0.010153 0.487705 4.891527 0.526532 -0.024171 5 C -0.010014 -0.038688 -0.023601 0.526532 4.888399 0.486870 6 C 0.497536 -0.053347 -0.051425 -0.024171 0.486870 5.031741 7 C 0.247274 -0.018151 0.011030 -0.000488 0.006389 -0.061603 8 O -0.091353 -0.090154 0.004526 -0.000074 -0.000076 0.004478 9 C -0.018505 0.249065 -0.062663 0.006316 -0.000529 0.011129 10 O -0.076965 0.003062 -0.000068 -0.000003 0.000180 0.002320 11 O 0.003089 -0.078017 0.002367 0.000180 -0.000002 -0.000068 12 H 0.005006 -0.035379 0.356017 -0.042197 0.003835 0.000373 13 H 0.001004 0.002634 -0.039781 0.362906 -0.037953 0.004056 14 H 0.002468 0.001024 0.003961 -0.038303 0.363794 -0.036893 15 H -0.033453 0.004742 0.000421 0.003666 -0.039625 0.357832 7 8 9 10 11 12 1 C 0.247274 -0.091353 -0.018505 -0.076965 0.003089 0.005006 2 C -0.018151 -0.090154 0.249065 0.003062 -0.078017 -0.035379 3 C 0.011030 0.004526 -0.062663 -0.000068 0.002367 0.356017 4 C -0.000488 -0.000074 0.006316 -0.000003 0.000180 -0.042197 5 C 0.006389 -0.000076 -0.000529 0.000180 -0.000002 0.003835 6 C -0.061603 0.004478 0.011129 0.002320 -0.000068 0.000373 7 C 4.463362 0.208872 -0.057990 0.617905 0.000258 -0.000142 8 O 0.208872 8.362574 0.214628 -0.066594 -0.067302 0.000097 9 C -0.057990 0.214628 4.460618 0.000311 0.617026 -0.004123 10 O 0.617905 -0.066594 0.000311 7.928927 -0.000024 0.000001 11 O 0.000258 -0.067302 0.617026 -0.000024 7.950445 0.003678 12 H -0.000142 0.000097 -0.004123 0.000001 0.003678 0.552309 13 H 0.000013 0.000001 -0.000118 0.000000 0.000001 -0.004078 14 H -0.000117 0.000000 0.000013 0.000001 0.000000 -0.000141 15 H -0.003794 0.000093 -0.000134 0.003449 0.000000 0.000016 13 14 15 1 C 0.001004 0.002468 -0.033453 2 C 0.002634 0.001024 0.004742 3 C -0.039781 0.003961 0.000421 4 C 0.362906 -0.038303 0.003666 5 C -0.037953 0.363794 -0.039625 6 C 0.004056 -0.036893 0.357832 7 C 0.000013 -0.000117 -0.003794 8 O 0.000001 0.000000 0.000093 9 C -0.000118 0.000013 -0.000134 10 O 0.000000 0.000001 0.003449 11 O 0.000001 0.000000 0.000000 12 H -0.004078 -0.000141 0.000016 13 H 0.564672 -0.004956 -0.000138 14 H -0.004956 0.550205 -0.003792 15 H -0.000138 -0.003792 0.525073 Mulliken atomic charges: 1 1 C 0.039724 2 C 0.038887 3 C -0.172275 4 C -0.125130 5 C -0.125510 6 C -0.168829 7 C 0.587181 8 O -0.479717 9 C 0.584957 10 O -0.412502 11 O -0.431632 12 H 0.164729 13 H 0.151738 14 H 0.162735 15 H 0.185644 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039724 2 C 0.038887 3 C -0.007546 4 C 0.026609 5 C 0.037225 6 C 0.016815 7 C 0.587181 8 O -0.479717 9 C 0.584957 10 O -0.412502 11 O -0.431632 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.160133 2 C -0.176877 3 C -0.007762 4 C 0.001543 5 C 0.008819 6 C -0.009957 7 C 1.194449 8 O -0.845523 9 C 1.217970 10 O -0.692323 11 O -0.728034 12 H 0.054788 13 H 0.031545 14 H 0.040756 15 H 0.070738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.160133 2 C -0.176877 3 C 0.047026 4 C 0.033087 5 C 0.049575 6 C 0.060781 7 C 1.194449 8 O -0.845523 9 C 1.217970 10 O -0.692323 11 O -0.728034 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1480.2050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7417 Y= -0.5119 Z= 0.0002 Tot= 5.7644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4318 YY= -65.4261 ZZ= -60.1958 XY= 0.0877 XZ= -0.0024 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5861 YY= -3.4082 ZZ= 1.8221 XY= 0.0877 XZ= -0.0024 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6324 YYY= -3.2699 ZZZ= -0.0068 XYY= -26.8705 XXY= -1.9377 XXZ= 0.0102 XZZ= 13.0529 YZZ= -0.2613 YYZ= 0.0036 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1033.5464 YYYY= -747.3110 ZZZZ= -55.3660 XXXY= 1.7180 XXXZ= 0.0817 YYYX= -0.2080 YYYZ= 0.0016 ZZZX= 0.1130 ZZZY= 0.0028 XXYY= -317.8483 XXZZ= -197.9445 YYZZ= -127.1790 XXYZ= -0.0013 YYXZ= 0.0347 ZZXY= 0.1085 N-N= 5.564519133825D+02 E-N=-2.355883096877D+03 KE= 5.281572044516D+02 Exact polarizability: 109.939 -0.116 106.586 -0.017 0.000 31.489 Approx polarizability: 179.701 -0.264 204.012 -0.027 0.002 49.417 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272792 0.000185092 -0.000012743 2 6 0.000395323 0.000275724 -0.000031537 3 6 -0.000188005 -0.000256080 -0.000005727 4 6 0.000232802 0.000130546 0.000001681 5 6 -0.000213604 0.000043235 0.000000802 6 6 0.000182692 -0.000358059 0.000002960 7 6 0.000196444 -0.003392436 0.000031788 8 8 -0.000072760 0.002686731 -0.000045430 9 6 -0.000147354 -0.003299569 0.000109953 10 8 -0.000704119 0.001962994 -0.000011096 11 8 0.000547077 0.002096713 -0.000040209 12 1 0.000021401 0.000062733 -0.000000337 13 1 -0.000079022 -0.000035245 0.000000768 14 1 0.000147368 -0.000105533 -0.000000527 15 1 -0.000045448 0.000003153 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392436 RMS 0.000937036 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. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 556.4519133856 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 173 RedAO= T NBF= 173 NBsUse= 173 1.00D-06 NBFU= 173 The nuclear repulsion energy is now 556.4519133887 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) = -532.952242894 A.U. after 10 cycles Convg = 0.9940D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 173 NBasis= 173 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 173 NOA= 38 NOB= 38 NVA= 135 NVB= 135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 5.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21840 -19.17115 -19.16704 -10.34618 -10.34243 Alpha occ. eigenvalues -- -10.23835 -10.23780 -10.23704 -10.23585 -10.23522 Alpha occ. eigenvalues -- -10.23432 -1.13942 -1.07885 -1.03979 -0.90292 Alpha occ. eigenvalues -- -0.80853 -0.79339 -0.69329 -0.67435 -0.63654 Alpha occ. eigenvalues -- -0.59333 -0.53923 -0.50528 -0.50044 -0.49917 Alpha occ. eigenvalues -- -0.47613 -0.46471 -0.45473 -0.41821 -0.40654 Alpha occ. eigenvalues -- -0.40506 -0.40137 -0.39307 -0.33294 -0.31330 Alpha occ. eigenvalues -- -0.29473 -0.29391 -0.28993 Alpha virt. eigenvalues -- -0.09579 -0.06045 0.01719 0.05320 0.07279 Alpha virt. eigenvalues -- 0.11750 0.14141 0.15114 0.15193 0.15655 Alpha virt. eigenvalues -- 0.18826 0.22841 0.23060 0.26506 0.28733 Alpha virt. eigenvalues -- 0.30816 0.33323 0.36592 0.38603 0.46690 Alpha virt. eigenvalues -- 0.49390 0.49424 0.50885 0.51051 0.52935 Alpha virt. eigenvalues -- 0.53621 0.54275 0.54535 0.57360 0.57732 Alpha virt. eigenvalues -- 0.58439 0.60127 0.61069 0.65010 0.66649 Alpha virt. eigenvalues -- 0.67461 0.67712 0.73863 0.75282 0.77344 Alpha virt. eigenvalues -- 0.79436 0.80132 0.81016 0.85480 0.88366 Alpha virt. eigenvalues -- 0.89358 0.90472 0.91370 0.93716 0.95798 Alpha virt. eigenvalues -- 0.98779 1.01049 1.01246 1.03340 1.03604 Alpha virt. eigenvalues -- 1.08077 1.10390 1.11286 1.15613 1.19408 Alpha virt. eigenvalues -- 1.20295 1.27413 1.28317 1.31548 1.37266 Alpha virt. eigenvalues -- 1.37919 1.38909 1.39814 1.40138 1.42119 Alpha virt. eigenvalues -- 1.45345 1.45369 1.51735 1.57985 1.61455 Alpha virt. eigenvalues -- 1.71006 1.72148 1.72632 1.73357 1.73926 Alpha virt. eigenvalues -- 1.78098 1.78662 1.79988 1.82212 1.84873 Alpha virt. eigenvalues -- 1.88472 1.88858 1.92517 1.93035 1.95540 Alpha virt. eigenvalues -- 1.96219 2.02559 2.07384 2.10139 2.10610 Alpha virt. eigenvalues -- 2.12503 2.13516 2.22049 2.22563 2.23026 Alpha virt. eigenvalues -- 2.26440 2.26989 2.34801 2.37811 2.48090 Alpha virt. eigenvalues -- 2.49364 2.52286 2.55730 2.61327 2.62114 Alpha virt. eigenvalues -- 2.66777 2.67692 2.68782 2.70719 2.71806 Alpha virt. eigenvalues -- 2.79587 2.85316 2.89782 2.97234 3.02434 Alpha virt. eigenvalues -- 3.06226 3.14380 3.28004 3.42493 3.95379 Alpha virt. eigenvalues -- 3.98569 4.04519 4.10695 4.11269 4.27276 Alpha virt. eigenvalues -- 4.37900 4.41366 4.51950 4.63253 4.85601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084246 0.444873 -0.053347 -0.038688 -0.010153 0.495356 2 C 0.444873 5.081550 0.497536 -0.010014 -0.038314 -0.053920 3 C -0.053347 0.497536 5.031741 0.486870 -0.024171 -0.051425 4 C -0.038688 -0.010014 0.486870 4.888399 0.526532 -0.023601 5 C -0.010153 -0.038314 -0.024171 0.526532 4.891527 0.487705 6 C 0.495356 -0.053920 -0.051425 -0.023601 0.487705 5.042351 7 C 0.249065 -0.018505 0.011129 -0.000529 0.006316 -0.062663 8 O -0.090154 -0.091353 0.004478 -0.000076 -0.000074 0.004526 9 C -0.018151 0.247274 -0.061603 0.006389 -0.000488 0.011030 10 O -0.078017 0.003089 -0.000068 -0.000002 0.000180 0.002367 11 O 0.003062 -0.076965 0.002320 0.000180 -0.000003 -0.000068 12 H 0.004742 -0.033453 0.357832 -0.039625 0.003666 0.000421 13 H 0.001024 0.002468 -0.036893 0.363793 -0.038303 0.003961 14 H 0.002634 0.001004 0.004056 -0.037953 0.362906 -0.039781 15 H -0.035379 0.005006 0.000373 0.003835 -0.042197 0.356016 7 8 9 10 11 12 1 C 0.249065 -0.090154 -0.018151 -0.078017 0.003062 0.004742 2 C -0.018505 -0.091353 0.247274 0.003089 -0.076965 -0.033453 3 C 0.011129 0.004478 -0.061603 -0.000068 0.002320 0.357832 4 C -0.000529 -0.000076 0.006389 -0.000002 0.000180 -0.039625 5 C 0.006316 -0.000074 -0.000488 0.000180 -0.000003 0.003666 6 C -0.062663 0.004526 0.011030 0.002367 -0.000068 0.000421 7 C 4.460618 0.214628 -0.057990 0.617026 0.000311 -0.000134 8 O 0.214628 8.362574 0.208872 -0.067302 -0.066594 0.000093 9 C -0.057990 0.208872 4.463362 0.000258 0.617905 -0.003794 10 O 0.617026 -0.067302 0.000258 7.950445 -0.000024 0.000000 11 O 0.000311 -0.066594 0.617905 -0.000024 7.928928 0.003449 12 H -0.000134 0.000093 -0.003794 0.000000 0.003449 0.525073 13 H 0.000013 0.000000 -0.000117 0.000000 0.000001 -0.003792 14 H -0.000118 0.000001 0.000013 0.000001 0.000000 -0.000138 15 H -0.004123 0.000097 -0.000142 0.003678 0.000001 0.000016 13 14 15 1 C 0.001024 0.002634 -0.035379 2 C 0.002468 0.001004 0.005006 3 C -0.036893 0.004056 0.000373 4 C 0.363793 -0.037953 0.003835 5 C -0.038303 0.362906 -0.042197 6 C 0.003961 -0.039781 0.356016 7 C 0.000013 -0.000118 -0.004123 8 O 0.000000 0.000001 0.000097 9 C -0.000117 0.000013 -0.000142 10 O 0.000000 0.000001 0.003678 11 O 0.000001 0.000000 0.000001 12 H -0.003792 -0.000138 0.000016 13 H 0.550205 -0.004956 -0.000141 14 H -0.004956 0.564672 -0.004078 15 H -0.000141 -0.004078 0.552309 Mulliken atomic charges: 1 1 C 0.038887 2 C 0.039724 3 C -0.168828 4 C -0.125510 5 C -0.125130 6 C -0.172275 7 C 0.584957 8 O -0.479717 9 C 0.587181 10 O -0.431632 11 O -0.412502 12 H 0.185644 13 H 0.162735 14 H 0.151738 15 H 0.164729 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038887 2 C 0.039724 3 C 0.016815 4 C 0.037225 5 C 0.026609 6 C -0.007546 7 C 0.584957 8 O -0.479717 9 C 0.587181 10 O -0.431632 11 O -0.412502 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.176877 2 C -0.160133 3 C -0.009956 4 C 0.008819 5 C 0.001543 6 C -0.007762 7 C 1.217970 8 O -0.845523 9 C 1.194449 10 O -0.728034 11 O -0.692323 12 H 0.070738 13 H 0.040756 14 H 0.031545 15 H 0.054788 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.176877 2 C -0.160133 3 C 0.060782 4 C 0.049575 5 C 0.033088 6 C 0.047026 7 C 1.217970 8 O -0.845523 9 C 1.194449 10 O -0.728034 11 O -0.692323 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1480.2050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7417 Y= 0.5119 Z= 0.0002 Tot= 5.7644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4318 YY= -65.4261 ZZ= -60.1958 XY= -0.0877 XZ= -0.0024 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5861 YY= -3.4082 ZZ= 1.8221 XY= -0.0877 XZ= -0.0024 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6324 YYY= 3.2699 ZZZ= -0.0068 XYY= -26.8705 XXY= 1.9377 XXZ= 0.0102 XZZ= 13.0529 YZZ= 0.2613 YYZ= 0.0036 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1033.5464 YYYY= -747.3110 ZZZZ= -55.3660 XXXY= -1.7179 XXXZ= 0.0817 YYYX= 0.2080 YYYZ= 0.0018 ZZZX= 0.1131 ZZZY= 0.0030 XXYY= -317.8483 XXZZ= -197.9445 YYZZ= -127.1790 XXYZ= -0.0004 YYXZ= 0.0348 ZZXY= -0.1085 N-N= 5.564519133887D+02 E-N=-2.355883096885D+03 KE= 5.281572044498D+02 Exact polarizability: 109.939 0.116 106.586 -0.017 0.000 31.489 Approx polarizability: 179.701 0.264 204.012 -0.027 0.002 49.417 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395510 -0.000275615 -0.000012781 2 6 -0.000272980 -0.000184984 -0.000031449 3 6 0.000182875 0.000358012 -0.000005682 4 6 -0.000213748 -0.000043222 0.000001837 5 6 0.000232947 -0.000130533 0.000000689 6 6 -0.000188189 0.000256034 0.000002936 7 6 -0.000147554 0.003299649 0.000031917 8 8 -0.000072760 -0.002686619 -0.000044977 9 6 0.000196644 0.003392516 0.000109645 10 8 0.000547161 -0.002096863 -0.000010955 11 8 -0.000704204 -0.001963143 -0.000040772 12 1 -0.000045453 -0.000003201 -0.000000299 13 1 0.000147389 0.000105519 0.000000647 14 1 -0.000079043 0.000035231 -0.000000449 15 1 0.000021405 -0.000062781 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392516 RMS 0.000937064 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. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 556.4519133856 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 173 RedAO= T NBF= 173 NBsUse= 173 1.00D-06 NBFU= 173 The nuclear repulsion energy is now 556.4519133856 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) = -532.952108692 A.U. after 8 cycles Convg = 0.5386D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 173 NBasis= 173 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 173 NOA= 38 NOB= 38 NVA= 135 NVB= 135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 4.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21838 -19.16909 -19.16909 -10.34432 -10.34430 Alpha occ. eigenvalues -- -10.23787 -10.23735 -10.23661 -10.23655 -10.23534 Alpha occ. eigenvalues -- -10.23484 -1.13938 -1.07877 -1.03988 -0.90291 Alpha occ. eigenvalues -- -0.80852 -0.79339 -0.69328 -0.67434 -0.63653 Alpha occ. eigenvalues -- -0.59330 -0.53921 -0.50525 -0.50035 -0.49913 Alpha occ. eigenvalues -- -0.47610 -0.46425 -0.45531 -0.41819 -0.40612 Alpha occ. eigenvalues -- -0.40549 -0.40135 -0.39311 -0.33296 -0.31309 Alpha occ. eigenvalues -- -0.29472 -0.29393 -0.29016 Alpha virt. eigenvalues -- -0.09577 -0.06045 0.01719 0.05318 0.07316 Alpha virt. eigenvalues -- 0.11743 0.14346 0.14902 0.15192 0.15648 Alpha virt. eigenvalues -- 0.18825 0.22876 0.23035 0.26507 0.28726 Alpha virt. eigenvalues -- 0.30811 0.33323 0.36591 0.38601 0.46689 Alpha virt. eigenvalues -- 0.49408 0.49410 0.50868 0.51074 0.52935 Alpha virt. eigenvalues -- 0.53616 0.54289 0.54537 0.57363 0.57722 Alpha virt. eigenvalues -- 0.58428 0.60130 0.61074 0.65024 0.66650 Alpha virt. eigenvalues -- 0.67444 0.67712 0.73943 0.75207 0.77342 Alpha virt. eigenvalues -- 0.79620 0.79977 0.81000 0.85466 0.88374 Alpha virt. eigenvalues -- 0.89361 0.90529 0.91307 0.93724 0.95798 Alpha virt. eigenvalues -- 0.98784 1.01078 1.01244 1.03304 1.03605 Alpha virt. eigenvalues -- 1.08082 1.10389 1.11281 1.15611 1.19407 Alpha virt. eigenvalues -- 1.20296 1.27409 1.28318 1.31550 1.37266 Alpha virt. eigenvalues -- 1.37917 1.38909 1.39814 1.40139 1.42120 Alpha virt. eigenvalues -- 1.45345 1.45368 1.51736 1.57985 1.61457 Alpha virt. eigenvalues -- 1.71010 1.72263 1.72520 1.73362 1.73927 Alpha virt. eigenvalues -- 1.78104 1.78656 1.79986 1.82212 1.84870 Alpha virt. eigenvalues -- 1.88472 1.88858 1.92515 1.93035 1.95547 Alpha virt. eigenvalues -- 1.96210 2.02560 2.07383 2.10142 2.10609 Alpha virt. eigenvalues -- 2.12503 2.13516 2.22049 2.22563 2.23027 Alpha virt. eigenvalues -- 2.26440 2.26989 2.34803 2.37810 2.48090 Alpha virt. eigenvalues -- 2.49366 2.52285 2.55730 2.61328 2.62114 Alpha virt. eigenvalues -- 2.66777 2.67693 2.68795 2.70705 2.71807 Alpha virt. eigenvalues -- 2.79587 2.85318 2.89789 2.97230 3.02431 Alpha virt. eigenvalues -- 3.06227 3.14378 3.28004 3.42493 3.95386 Alpha virt. eigenvalues -- 3.98565 4.04521 4.10699 4.11266 4.27276 Alpha virt. eigenvalues -- 4.37901 4.41364 4.51952 4.63251 4.85600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082935 0.444849 -0.053639 -0.038501 -0.010088 0.496463 2 C 0.444849 5.082934 0.496462 -0.010088 -0.038500 -0.053640 3 C -0.053639 0.496462 5.036981 0.487282 -0.023881 -0.051426 4 C -0.038501 -0.010088 0.487282 4.889902 0.526583 -0.023881 5 C -0.010088 -0.038500 -0.023881 0.526583 4.889901 0.487282 6 C 0.496463 -0.053640 -0.051426 -0.023881 0.487282 5.036981 7 C 0.248135 -0.018323 0.011079 -0.000509 0.006352 -0.062128 8 O -0.090749 -0.090749 0.004502 -0.000075 -0.000075 0.004502 9 C -0.018324 0.248138 -0.062128 0.006352 -0.000509 0.011079 10 O -0.077490 0.003077 -0.000068 -0.000003 0.000180 0.002344 11 O 0.003077 -0.077490 0.002344 0.000180 -0.000003 -0.000068 12 H 0.004872 -0.034402 0.357023 -0.040890 0.003749 0.000398 13 H 0.001014 0.002550 -0.038323 0.363377 -0.038137 0.004009 14 H 0.002550 0.001014 0.004009 -0.038137 0.363377 -0.038323 15 H -0.034402 0.004872 0.000398 0.003749 -0.040891 0.357024 7 8 9 10 11 12 1 C 0.248135 -0.090749 -0.018324 -0.077490 0.003077 0.004872 2 C -0.018323 -0.090749 0.248138 0.003077 -0.077490 -0.034402 3 C 0.011079 0.004502 -0.062128 -0.000068 0.002344 0.357023 4 C -0.000509 -0.000075 0.006352 -0.000003 0.000180 -0.040890 5 C 0.006352 -0.000075 -0.000509 0.000180 -0.000003 0.003749 6 C -0.062128 0.004502 0.011079 0.002344 -0.000068 0.000398 7 C 4.461985 0.211733 -0.057973 0.617474 0.000285 -0.000138 8 O 0.211733 8.362618 0.211734 -0.066946 -0.066945 0.000095 9 C -0.057973 0.211734 4.461974 0.000285 0.617475 -0.003953 10 O 0.617474 -0.066946 0.000285 7.939679 -0.000024 0.000000 11 O 0.000285 -0.066945 0.617475 -0.000024 7.939680 0.003562 12 H -0.000138 0.000095 -0.003953 0.000000 0.003562 0.538471 13 H 0.000013 0.000000 -0.000118 0.000000 0.000001 -0.003932 14 H -0.000118 0.000000 0.000013 0.000001 0.000000 -0.000139 15 H -0.003953 0.000095 -0.000138 0.003562 0.000000 0.000016 13 14 15 1 C 0.001014 0.002550 -0.034402 2 C 0.002550 0.001014 0.004872 3 C -0.038323 0.004009 0.000398 4 C 0.363377 -0.038137 0.003749 5 C -0.038137 0.363377 -0.040891 6 C 0.004009 -0.038323 0.357024 7 C 0.000013 -0.000118 -0.003953 8 O 0.000000 0.000000 0.000095 9 C -0.000118 0.000013 -0.000138 10 O 0.000000 0.000001 0.003562 11 O 0.000001 0.000000 0.000000 12 H -0.003932 -0.000139 0.000016 13 H 0.557389 -0.004955 -0.000139 14 H -0.004955 0.557389 -0.003932 15 H -0.000139 -0.003932 0.538472 Mulliken atomic charges: 1 1 C 0.039298 2 C 0.039295 3 C -0.170615 4 C -0.125343 5 C -0.125343 6 C -0.170615 7 C 0.586086 8 O -0.479742 9 C 0.586092 10 O -0.422073 11 O -0.422075 12 H 0.175268 13 H 0.157250 14 H 0.157250 15 H 0.175267 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039298 2 C 0.039295 3 C 0.004653 4 C 0.031907 5 C 0.031907 6 C 0.004652 7 C 0.586086 8 O -0.479742 9 C 0.586092 10 O -0.422073 11 O -0.422075 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.168531 2 C -0.168532 3 C -0.008905 4 C 0.005168 5 C 0.005168 6 C -0.008905 7 C 1.206343 8 O -0.845637 9 C 1.206347 10 O -0.710231 11 O -0.710234 12 H 0.062817 13 H 0.036158 14 H 0.036158 15 H 0.062817 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.168531 2 C -0.168532 3 C 0.053911 4 C 0.041326 5 C 0.041326 6 C 0.053911 7 C 1.206343 8 O -0.845637 9 C 1.206347 10 O -0.710231 11 O -0.710234 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1480.2032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7419 Y= 0.0000 Z= -0.1511 Tot= 5.7438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4319 YY= -65.4235 ZZ= -60.1958 XY= 0.0000 XZ= 0.0401 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5851 YY= -3.4064 ZZ= 1.8213 XY= 0.0000 XZ= 0.0401 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6350 YYY= 0.0000 ZZZ= -0.1823 XYY= -26.8744 XXY= 0.0000 XXZ= -0.4948 XZZ= 13.0530 YZZ= 0.0000 YYZ= -0.3281 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1033.5409 YYYY= -747.2760 ZZZZ= -55.3661 XXXY= 0.0000 XXXZ= 0.6186 YYYX= -0.0001 YYYZ= 0.0017 ZZZX= 0.1746 ZZZY= 0.0029 XXYY= -317.8397 XXZZ= -197.9450 YYZZ= -127.1776 XXYZ= -0.0009 YYXZ= -0.0295 ZZXY= 0.0000 N-N= 5.564519133856D+02 E-N=-2.355883250940D+03 KE= 5.281571862726D+02 Exact polarizability: 109.932 0.000 106.582 -0.017 0.000 31.489 Approx polarizability: 179.682 0.000 203.999 -0.038 0.002 49.417 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049838 -0.000039343 -0.000025216 2 6 0.000049691 0.000039442 -0.000043944 3 6 0.000001099 0.000050018 0.000128694 4 6 0.000009546 0.000038948 0.000168757 5 6 0.000009694 -0.000038950 0.000167742 6 6 0.000000909 -0.000050047 0.000137349 7 6 0.000037242 -0.000061186 -0.000627800 8 8 -0.000073163 0.000000051 0.000341091 9 6 0.000037422 0.000061366 -0.000549855 10 8 -0.000086567 -0.000038121 0.000617627 11 8 -0.000086664 0.000037885 0.000588161 12 1 -0.000011378 0.000012972 -0.000228271 13 1 0.000036861 0.000030867 -0.000222431 14 1 0.000036843 -0.000030880 -0.000223626 15 1 -0.000011373 -0.000013022 -0.000228279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627800 RMS 0.000205133 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. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 556.4519133856 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 173 RedAO= T NBF= 173 NBsUse= 173 1.00D-06 NBFU= 173 The nuclear repulsion energy is now 556.4519133856 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) = -532.952108933 A.U. after 8 cycles Convg = 0.5227D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 173 NBasis= 173 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 173 NOA= 38 NOB= 38 NVA= 135 NVB= 135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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= 5.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21839 -19.16909 -19.16909 -10.34432 -10.34430 Alpha occ. eigenvalues -- -10.23786 -10.23735 -10.23661 -10.23655 -10.23534 Alpha occ. eigenvalues -- -10.23484 -1.13938 -1.07877 -1.03988 -0.90290 Alpha occ. eigenvalues -- -0.80851 -0.79339 -0.69328 -0.67434 -0.63653 Alpha occ. eigenvalues -- -0.59330 -0.53921 -0.50524 -0.50035 -0.49913 Alpha occ. eigenvalues -- -0.47610 -0.46425 -0.45531 -0.41819 -0.40612 Alpha occ. eigenvalues -- -0.40549 -0.40135 -0.39311 -0.33296 -0.31309 Alpha occ. eigenvalues -- -0.29472 -0.29393 -0.29016 Alpha virt. eigenvalues -- -0.09577 -0.06045 0.01719 0.05318 0.07316 Alpha virt. eigenvalues -- 0.11743 0.14346 0.14902 0.15192 0.15648 Alpha virt. eigenvalues -- 0.18825 0.22876 0.23035 0.26507 0.28726 Alpha virt. eigenvalues -- 0.30811 0.33323 0.36591 0.38601 0.46689 Alpha virt. eigenvalues -- 0.49408 0.49410 0.50868 0.51074 0.52935 Alpha virt. eigenvalues -- 0.53616 0.54290 0.54537 0.57363 0.57722 Alpha virt. eigenvalues -- 0.58427 0.60130 0.61074 0.65023 0.66650 Alpha virt. eigenvalues -- 0.67443 0.67712 0.73943 0.75207 0.77342 Alpha virt. eigenvalues -- 0.79620 0.79977 0.81000 0.85466 0.88374 Alpha virt. eigenvalues -- 0.89360 0.90529 0.91307 0.93725 0.95798 Alpha virt. eigenvalues -- 0.98784 1.01078 1.01244 1.03304 1.03604 Alpha virt. eigenvalues -- 1.08082 1.10389 1.11281 1.15611 1.19407 Alpha virt. eigenvalues -- 1.20296 1.27409 1.28318 1.31550 1.37266 Alpha virt. eigenvalues -- 1.37918 1.38908 1.39815 1.40139 1.42120 Alpha virt. eigenvalues -- 1.45345 1.45368 1.51736 1.57985 1.61457 Alpha virt. eigenvalues -- 1.71010 1.72263 1.72520 1.73362 1.73927 Alpha virt. eigenvalues -- 1.78104 1.78656 1.79986 1.82212 1.84870 Alpha virt. eigenvalues -- 1.88473 1.88858 1.92515 1.93035 1.95547 Alpha virt. eigenvalues -- 1.96210 2.02560 2.07384 2.10142 2.10609 Alpha virt. eigenvalues -- 2.12503 2.13516 2.22050 2.22563 2.23027 Alpha virt. eigenvalues -- 2.26440 2.26989 2.34803 2.37810 2.48090 Alpha virt. eigenvalues -- 2.49366 2.52285 2.55730 2.61328 2.62114 Alpha virt. eigenvalues -- 2.66777 2.67693 2.68795 2.70705 2.71807 Alpha virt. eigenvalues -- 2.79587 2.85318 2.89789 2.97230 3.02431 Alpha virt. eigenvalues -- 3.06227 3.14378 3.28004 3.42494 3.95386 Alpha virt. eigenvalues -- 3.98565 4.04521 4.10699 4.11266 4.27276 Alpha virt. eigenvalues -- 4.37901 4.41364 4.51952 4.63251 4.85600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082939 0.444850 -0.053640 -0.038501 -0.010087 0.496461 2 C 0.444850 5.082940 0.496461 -0.010087 -0.038501 -0.053640 3 C -0.053640 0.496461 5.036983 0.487281 -0.023881 -0.051426 4 C -0.038501 -0.010087 0.487281 4.889900 0.526582 -0.023881 5 C -0.010087 -0.038501 -0.023881 0.526582 4.889900 0.487281 6 C 0.496461 -0.053640 -0.051426 -0.023881 0.487281 5.036983 7 C 0.248135 -0.018325 0.011079 -0.000509 0.006353 -0.062128 8 O -0.090749 -0.090749 0.004503 -0.000075 -0.000075 0.004503 9 C -0.018324 0.248132 -0.062128 0.006353 -0.000509 0.011079 10 O -0.077491 0.003077 -0.000068 -0.000003 0.000180 0.002343 11 O 0.003077 -0.077491 0.002343 0.000180 -0.000003 -0.000068 12 H 0.004872 -0.034403 0.357024 -0.040890 0.003749 0.000398 13 H 0.001014 0.002550 -0.038322 0.363378 -0.038136 0.004009 14 H 0.002550 0.001014 0.004009 -0.038136 0.363378 -0.038322 15 H -0.034403 0.004872 0.000398 0.003749 -0.040890 0.357024 7 8 9 10 11 12 1 C 0.248135 -0.090749 -0.018324 -0.077491 0.003077 0.004872 2 C -0.018325 -0.090749 0.248132 0.003077 -0.077491 -0.034403 3 C 0.011079 0.004503 -0.062128 -0.000068 0.002343 0.357024 4 C -0.000509 -0.000075 0.006353 -0.000003 0.000180 -0.040890 5 C 0.006353 -0.000075 -0.000509 0.000180 -0.000003 0.003749 6 C -0.062128 0.004503 0.011079 0.002343 -0.000068 0.000398 7 C 4.461993 0.211730 -0.057971 0.617474 0.000285 -0.000138 8 O 0.211730 8.362622 0.211729 -0.066946 -0.066946 0.000095 9 C -0.057971 0.211729 4.462005 0.000285 0.617472 -0.003953 10 O 0.617474 -0.066946 0.000285 7.939680 -0.000024 0.000000 11 O 0.000285 -0.066946 0.617472 -0.000024 7.939679 0.003562 12 H -0.000138 0.000095 -0.003953 0.000000 0.003562 0.538472 13 H 0.000013 0.000000 -0.000118 0.000000 0.000001 -0.003932 14 H -0.000118 0.000000 0.000013 0.000001 0.000000 -0.000139 15 H -0.003953 0.000095 -0.000138 0.003562 0.000000 0.000016 13 14 15 1 C 0.001014 0.002550 -0.034403 2 C 0.002550 0.001014 0.004872 3 C -0.038322 0.004009 0.000398 4 C 0.363378 -0.038136 0.003749 5 C -0.038136 0.363378 -0.040890 6 C 0.004009 -0.038322 0.357024 7 C 0.000013 -0.000118 -0.003953 8 O 0.000000 0.000000 0.000095 9 C -0.000118 0.000013 -0.000138 10 O 0.000000 0.000001 0.003562 11 O 0.000001 0.000000 0.000000 12 H -0.003932 -0.000139 0.000016 13 H 0.557382 -0.004955 -0.000139 14 H -0.004955 0.557382 -0.003932 15 H -0.000139 -0.003932 0.538471 Mulliken atomic charges: 1 1 C 0.039297 2 C 0.039299 3 C -0.170615 4 C -0.125343 5 C -0.125343 6 C -0.170616 7 C 0.586080 8 O -0.479739 9 C 0.586074 10 O -0.422072 11 O -0.422069 12 H 0.175268 13 H 0.157256 14 H 0.157256 15 H 0.175268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.039297 2 C 0.039299 3 C 0.004652 4 C 0.031913 5 C 0.031913 6 C 0.004653 7 C 0.586080 8 O -0.479739 9 C 0.586074 10 O -0.422072 11 O -0.422069 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.168535 2 C -0.168535 3 C -0.008905 4 C 0.005169 5 C 0.005169 6 C -0.008906 7 C 1.206344 8 O -0.845636 9 C 1.206340 10 O -0.710234 11 O -0.710231 12 H 0.062817 13 H 0.036162 14 H 0.036163 15 H 0.062817 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.168535 2 C -0.168535 3 C 0.053912 4 C 0.041332 5 C 0.041332 6 C 0.053912 7 C 1.206344 8 O -0.845636 9 C 1.206340 10 O -0.710234 11 O -0.710231 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1480.2029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7420 Y= 0.0000 Z= 0.1514 Tot= 5.7440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4316 YY= -65.4235 ZZ= -60.1958 XY= 0.0000 XZ= -0.0449 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5854 YY= -3.4065 ZZ= 1.8212 XY= 0.0000 XZ= -0.0449 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6366 YYY= 0.0000 ZZZ= 0.1687 XYY= -26.8747 XXY= 0.0000 XXZ= 0.5152 XZZ= 13.0525 YZZ= 0.0000 YYZ= 0.3353 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1033.5355 YYYY= -747.2757 ZZZZ= -55.3660 XXXY= 0.0001 XXXZ= -0.4552 YYYX= 0.0001 YYYZ= 0.0017 ZZZX= 0.0515 ZZZY= 0.0029 XXYY= -317.8389 XXZZ= -197.9443 YYZZ= -127.1776 XXYZ= -0.0009 YYXZ= 0.0989 ZZXY= 0.0000 N-N= 5.564519133856D+02 E-N=-2.355883296588D+03 KE= 5.281571917413D+02 Exact polarizability: 109.933 0.000 106.582 -0.017 0.000 31.489 Approx polarizability: 179.683 0.000 203.999 -0.016 0.002 49.417 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050130 -0.000039598 -0.000000310 2 6 0.000049904 0.000039718 -0.000019038 3 6 0.000001090 0.000050037 -0.000140106 4 6 0.000009312 0.000039019 -0.000165231 5 6 0.000009454 -0.000038991 -0.000166246 6 6 0.000000912 -0.000050102 -0.000131452 7 6 0.000036326 -0.000060755 0.000691502 8 8 -0.000072552 0.000000066 -0.000431496 9 6 0.000036542 0.000060719 0.000769447 10 8 -0.000086207 -0.000038561 -0.000639682 11 8 -0.000086276 0.000038507 -0.000669147 12 1 -0.000011347 0.000012969 0.000227635 13 1 0.000037039 0.000030798 0.000223846 14 1 0.000037015 -0.000030812 0.000222651 15 1 -0.000011342 -0.000013015 0.000227626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769447 RMS 0.000233982 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 3.9026809224D-04 Isotropic polarizability= 82.67 Bohr**3. 1 2 3 1 0.109941D+03 2 0.455704D-05 0.106583D+03 3 -0.170201D-01 0.291725D-03 0.314888D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.4728509235D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 5.2999113409D-03 Max difference in off-diagonal hyperpolarizabilities= 5.3054899534D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.109536D+03 K= 2 block: 1 2 1 0.144931D-03 2 -0.616202D+02 0.343910D-04 K= 3 block: 1 2 3 1 -0.451214D-01 2 -0.299655D-02 -0.353797D-02 3 -0.371098D-01 0.240688D-05 -0.130814D-01 Full mass-weighted force constant matrix: Low frequencies --- -8.8179 -0.0007 0.0008 0.0011 8.0883 9.4770 Low frequencies --- 129.6954 162.1352 191.9128 Diagonal vibrational polarizability: 9.6485605 12.9945726 8.4127817 Diagonal vibrational hyperpolarizability: -99.8493170 0.0000380 -0.0484543 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 -- 129.6954 162.1342 191.9106 Red. masses -- 5.1384 10.7744 7.4346 Frc consts -- 0.0509 0.1669 0.1613 IR Inten -- 0.0000 3.8920 0.0541 Raman Activ -- 2.3800 0.7707 2.8054 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 -0.10 0.00 0.00 0.30 0.00 0.00 -0.30 2 6 0.00 0.00 0.10 0.00 0.00 0.30 0.00 0.00 -0.30 3 6 0.00 0.00 0.28 0.00 0.00 0.09 0.00 0.00 -0.13 4 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 0.20 5 6 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 0.20 6 6 0.00 0.00 -0.28 0.00 0.00 0.09 0.00 0.00 -0.13 7 6 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.00 0.45 9 6 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 -0.01 10 8 0.00 0.00 0.23 0.00 0.00 -0.41 0.00 0.00 -0.08 11 8 0.00 0.00 -0.23 0.00 0.00 -0.41 0.00 0.00 -0.08 12 1 0.00 0.00 0.48 0.00 0.00 0.03 0.00 0.00 -0.10 13 1 0.00 0.00 0.31 0.00 0.00 -0.37 0.00 0.00 0.49 14 1 0.00 0.00 -0.31 0.00 0.00 -0.37 0.00 0.00 0.49 15 1 0.00 0.00 -0.48 0.00 0.00 0.03 0.00 0.00 -0.10 4 5 6 A A A Frequencies -- 248.2046 352.6287 421.3157 Red. masses -- 6.8429 11.6970 3.1464 Frc consts -- 0.2484 0.8570 0.3291 IR Inten -- 1.3102 8.7379 0.3161 Raman Activ -- 1.9592 3.9329 0.0258 Depolar (P) -- 0.7500 0.5174 0.7500 Depolar (U) -- 0.8571 0.6819 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.18 0.00 0.10 0.03 0.00 0.00 0.00 0.16 2 6 0.01 -0.18 0.00 0.10 -0.03 0.00 0.00 0.00 0.16 3 6 0.16 0.02 0.00 0.20 0.05 0.00 0.00 0.00 -0.23 4 6 0.06 0.21 0.00 0.25 0.01 0.00 0.00 0.00 0.11 5 6 -0.06 0.21 0.00 0.25 -0.01 0.00 0.00 0.00 0.11 6 6 -0.16 0.02 0.00 0.20 -0.05 0.00 0.00 0.00 -0.23 7 6 0.09 -0.09 0.00 -0.03 -0.01 0.00 0.00 0.00 0.06 8 8 0.00 0.01 0.00 0.12 0.00 0.00 0.00 0.00 -0.06 9 6 -0.09 -0.09 0.00 -0.03 0.01 0.00 0.00 0.00 0.06 10 8 0.32 0.01 0.00 -0.48 -0.19 0.00 0.00 0.00 -0.01 11 8 -0.32 0.01 0.00 -0.48 0.19 0.00 0.00 0.00 -0.01 12 1 0.40 0.01 0.00 0.25 0.05 0.00 0.00 0.00 -0.61 13 1 0.12 0.32 0.00 0.22 -0.04 0.00 0.00 0.00 0.18 14 1 -0.12 0.32 0.00 0.22 0.04 0.00 0.00 0.00 0.18 15 1 -0.40 0.01 0.00 0.25 -0.05 0.00 0.00 0.00 -0.61 7 8 9 A A A Frequencies -- 454.0215 540.8592 541.3673 Red. masses -- 4.9302 7.5186 9.4201 Frc consts -- 0.5988 1.2959 1.6266 IR Inten -- 0.0000 9.7009 2.3119 Raman Activ -- 0.7245 1.7381 6.4936 Depolar (P) -- 0.7500 0.7500 0.2385 Depolar (U) -- 0.8571 0.8571 0.3851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.27 0.16 0.14 0.00 0.10 0.01 0.00 2 6 0.00 0.00 -0.27 -0.16 0.14 0.00 0.10 -0.01 0.00 3 6 0.00 0.00 -0.05 -0.24 0.19 0.00 -0.13 -0.23 0.00 4 6 0.00 0.00 0.25 -0.19 0.09 0.00 -0.31 -0.02 0.00 5 6 0.00 0.00 -0.25 0.19 0.09 0.00 -0.31 0.02 0.00 6 6 0.00 0.00 0.05 0.24 0.19 0.00 -0.13 0.23 0.00 7 6 0.00 0.00 0.17 0.17 -0.10 0.00 0.20 -0.11 0.00 8 8 0.00 0.00 0.00 0.00 -0.15 0.00 0.35 0.00 0.00 9 6 0.00 0.00 -0.17 -0.17 -0.10 0.00 0.20 0.11 0.00 10 8 0.00 0.00 -0.07 0.11 -0.17 0.00 -0.05 -0.22 0.00 11 8 0.00 0.00 0.07 -0.11 -0.17 0.00 -0.05 0.22 0.00 12 1 0.00 0.00 -0.04 -0.27 0.19 0.00 -0.19 -0.23 0.00 13 1 0.00 0.00 0.57 -0.32 -0.12 0.00 -0.20 0.17 0.00 14 1 0.00 0.00 -0.57 0.32 -0.12 0.00 -0.20 -0.17 0.00 15 1 0.00 0.00 0.04 0.27 0.19 0.00 -0.19 0.23 0.00 10 11 12 A A A Frequencies -- 638.8917 675.2008 684.8611 Red. masses -- 14.1510 5.0846 8.6205 Frc consts -- 3.4032 1.3658 2.3823 IR Inten -- 2.5730 0.0000 2.3302 Raman Activ -- 7.4837 0.5234 0.5439 Depolar (P) -- 0.1666 0.7500 0.7500 Depolar (U) -- 0.2857 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.00 0.00 0.00 0.13 0.16 -0.27 0.00 2 6 -0.03 -0.08 0.00 0.00 0.00 -0.13 -0.16 -0.27 0.00 3 6 -0.05 -0.02 0.00 0.00 0.00 0.21 -0.04 -0.11 0.00 4 6 -0.07 0.02 0.00 0.00 0.00 -0.22 -0.15 0.17 0.00 5 6 -0.07 -0.02 0.00 0.00 0.00 0.22 0.15 0.17 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 -0.21 0.04 -0.11 0.00 7 6 0.09 0.42 0.00 0.00 0.00 0.26 0.24 0.13 0.00 8 8 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 9 6 0.09 -0.42 0.00 0.00 0.00 -0.26 -0.24 0.13 0.00 10 8 -0.17 0.40 0.00 0.00 0.00 -0.07 -0.21 -0.06 0.00 11 8 -0.17 -0.40 0.00 0.00 0.00 0.07 0.21 -0.06 0.00 12 1 -0.04 -0.02 0.00 0.00 0.00 0.34 0.35 -0.12 0.00 13 1 -0.06 0.04 0.00 0.00 0.00 -0.45 -0.18 0.12 0.00 14 1 -0.06 -0.04 0.00 0.00 0.00 0.45 0.18 0.12 0.00 15 1 -0.04 0.02 0.00 0.00 0.00 -0.34 -0.35 -0.12 0.00 13 14 15 A A A Frequencies -- 716.9935 749.7735 779.3047 Red. masses -- 3.0901 6.3487 6.9060 Frc consts -- 0.9360 2.1028 2.4711 IR Inten -- 73.3588 0.2447 0.0000 Raman Activ -- 2.4599 13.2372 0.0271 Depolar (P) -- 0.7500 0.1450 0.7498 Depolar (U) -- 0.8571 0.2532 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.15 -0.08 0.00 0.00 0.00 0.36 2 6 0.00 0.00 0.07 -0.15 0.08 0.00 0.00 0.00 -0.36 3 6 0.00 0.00 0.05 -0.14 0.37 0.00 0.00 0.00 0.07 4 6 0.00 0.00 0.04 0.04 0.05 0.00 0.00 0.00 -0.10 5 6 0.00 0.00 0.04 0.04 -0.05 0.00 0.00 0.00 0.10 6 6 0.00 0.00 0.05 -0.14 -0.37 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.26 0.08 -0.05 0.00 0.00 0.00 -0.34 8 8 0.00 0.00 0.13 0.23 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.26 0.08 0.05 0.00 0.00 0.00 0.34 10 8 0.00 0.00 0.07 0.03 -0.09 0.00 0.00 0.00 0.09 11 8 0.00 0.00 0.07 0.03 0.09 0.00 0.00 0.00 -0.09 12 1 0.00 0.00 -0.44 -0.24 0.38 0.00 0.00 0.00 0.48 13 1 0.00 0.00 -0.47 -0.12 -0.24 0.00 0.00 0.00 -0.03 14 1 0.00 0.00 -0.47 -0.12 0.24 0.00 0.00 0.00 0.03 15 1 0.00 0.00 -0.44 -0.24 -0.38 0.00 0.00 0.00 -0.48 16 17 18 A A A Frequencies -- 801.2636 846.6588 909.5956 Red. masses -- 1.6461 7.8267 1.3241 Frc consts -- 0.6227 3.3056 0.6454 IR Inten -- 11.5086 0.7706 0.0000 Raman Activ -- 0.4239 1.9217 4.0106 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 -0.09 0.02 0.10 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 -0.09 -0.02 0.10 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.05 0.11 0.13 0.00 0.00 0.00 -0.09 4 6 0.00 0.00 0.07 0.29 -0.16 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 0.07 -0.29 -0.16 0.00 0.00 0.00 0.06 6 6 0.00 0.00 0.05 -0.11 0.13 0.00 0.00 0.00 0.09 7 6 0.00 0.00 0.11 0.28 0.01 0.00 0.00 0.00 0.03 8 8 0.00 0.00 -0.05 0.00 0.22 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.11 -0.28 0.01 0.00 0.00 0.00 -0.03 10 8 0.00 0.00 -0.03 -0.02 -0.18 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 -0.03 0.02 -0.18 0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.34 -0.16 0.13 0.00 0.00 0.00 0.60 13 1 0.00 0.00 -0.60 0.41 0.04 0.00 0.00 0.00 0.35 14 1 0.00 0.00 -0.60 -0.41 0.04 0.00 0.00 0.00 -0.35 15 1 0.00 0.00 -0.34 0.16 0.13 0.00 0.00 0.00 -0.60 19 20 21 A A A Frequencies -- 931.1735 976.2150 1012.4390 Red. masses -- 12.5505 1.3774 1.3089 Frc consts -- 6.4117 0.7734 0.7905 IR Inten -- 220.8170 0.6478 0.0000 Raman Activ -- 4.0720 0.9280 0.0353 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 -0.05 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 0.05 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 3 6 -0.04 0.02 0.00 0.00 0.00 0.10 0.00 0.00 -0.06 4 6 -0.11 0.03 0.00 0.00 0.00 -0.07 0.00 0.00 0.10 5 6 0.11 0.03 0.00 0.00 0.00 -0.07 0.00 0.00 -0.10 6 6 0.04 0.02 0.00 0.00 0.00 0.10 0.00 0.00 0.06 7 6 -0.30 -0.31 0.00 0.00 0.00 0.02 0.00 0.00 0.01 8 8 0.00 0.65 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.30 -0.31 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 10 8 0.04 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.04 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.02 0.00 0.00 0.00 -0.57 0.00 0.00 0.36 13 1 -0.21 -0.13 0.00 0.00 0.00 0.40 0.00 0.00 -0.60 14 1 0.21 -0.13 0.00 0.00 0.00 0.40 0.00 0.00 0.60 15 1 0.01 0.02 0.00 0.00 0.00 -0.57 0.00 0.00 -0.36 22 23 24 A A A Frequencies -- 1038.0269 1108.9489 1133.8636 Red. masses -- 2.3029 2.5608 3.7432 Frc consts -- 1.4620 1.8555 2.8354 IR Inten -- 3.4335 0.6070 44.6843 Raman Activ -- 19.4772 0.2015 7.1887 Depolar (P) -- 0.1043 0.7500 0.1521 Depolar (U) -- 0.1889 0.8571 0.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.08 -0.12 0.00 0.18 -0.09 0.00 2 6 0.03 -0.01 0.00 -0.08 -0.12 0.00 0.18 0.09 0.00 3 6 0.09 0.10 0.00 0.03 0.19 0.00 -0.03 0.08 0.00 4 6 -0.15 0.13 0.00 0.02 -0.08 0.00 -0.05 0.01 0.00 5 6 -0.15 -0.13 0.00 -0.02 -0.08 0.00 -0.05 -0.01 0.00 6 6 0.09 -0.10 0.00 -0.03 0.19 0.00 -0.03 -0.08 0.00 7 6 0.01 0.01 0.00 -0.05 -0.01 0.00 0.17 0.09 0.00 8 8 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.21 0.00 0.00 9 6 0.01 -0.01 0.00 0.05 -0.01 0.00 0.17 -0.09 0.00 10 8 0.00 0.00 0.00 -0.02 0.04 0.00 -0.06 0.01 0.00 11 8 0.00 0.00 0.00 0.02 0.04 0.00 -0.06 -0.01 0.00 12 1 0.58 0.10 0.00 0.37 0.20 0.00 -0.61 0.10 0.00 13 1 -0.08 0.29 0.00 -0.20 -0.46 0.00 -0.04 0.06 0.00 14 1 -0.08 -0.29 0.00 0.20 -0.46 0.00 -0.04 -0.06 0.00 15 1 0.58 -0.10 0.00 -0.37 0.20 0.00 -0.61 -0.10 0.00 25 26 27 A A A Frequencies -- 1196.2491 1196.5934 1284.0693 Red. masses -- 1.1819 2.0737 6.2071 Frc consts -- 0.9965 1.7494 6.0300 IR Inten -- 11.3878 1.3488 264.1739 Raman Activ -- 5.2543 6.1903 47.0724 Depolar (P) -- 0.6807 0.7500 0.2318 Depolar (U) -- 0.8100 0.8571 0.3764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.11 0.11 0.00 0.19 -0.18 0.00 2 6 -0.01 0.00 0.00 0.11 0.11 0.00 0.19 0.18 0.00 3 6 -0.02 0.00 0.00 0.09 -0.04 0.00 0.14 0.07 0.00 4 6 0.03 0.07 0.00 -0.09 -0.02 0.00 -0.12 -0.07 0.00 5 6 0.03 -0.07 0.00 0.09 -0.02 0.00 -0.12 0.07 0.00 6 6 -0.02 0.00 0.00 -0.09 -0.04 0.00 0.14 -0.07 0.00 7 6 -0.03 -0.02 0.00 0.07 0.03 0.00 -0.29 -0.12 0.00 8 8 0.03 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 9 6 -0.03 0.02 0.00 -0.07 0.03 0.00 -0.29 0.12 0.00 10 8 0.01 0.00 0.00 0.01 -0.03 0.00 0.01 0.08 0.00 11 8 0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 -0.08 0.00 12 1 -0.27 0.00 0.00 0.54 -0.04 0.00 -0.46 0.08 0.00 13 1 0.31 0.57 0.00 -0.25 -0.31 0.00 -0.18 -0.15 0.00 14 1 0.31 -0.57 0.00 0.25 -0.31 0.00 -0.18 0.15 0.00 15 1 -0.27 0.00 0.00 -0.54 -0.04 0.00 -0.46 -0.08 0.00 28 29 30 A A A Frequencies -- 1314.4376 1404.1861 1513.5254 Red. masses -- 1.5586 6.3128 2.4286 Frc consts -- 1.5865 7.3336 3.2778 IR Inten -- 0.5976 23.0728 9.0407 Raman Activ -- 0.1353 5.1017 0.8078 Depolar (P) -- 0.7500 0.1430 0.7500 Depolar (U) -- 0.8571 0.2502 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 0.00 0.23 0.16 0.00 0.12 0.06 0.00 2 6 -0.11 0.07 0.00 0.23 -0.16 0.00 -0.12 0.06 0.00 3 6 -0.06 -0.03 0.00 -0.23 -0.01 0.00 0.00 -0.10 0.00 4 6 0.03 -0.04 0.00 0.10 0.29 0.00 0.15 0.12 0.00 5 6 -0.03 -0.04 0.00 0.10 -0.29 0.00 -0.15 0.12 0.00 6 6 0.06 -0.03 0.00 -0.23 0.01 0.00 0.00 -0.10 0.00 7 6 -0.03 -0.02 0.00 -0.11 -0.05 0.00 -0.02 -0.01 0.00 8 8 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 9 6 0.03 -0.02 0.00 -0.11 0.05 0.00 0.02 -0.01 0.00 10 8 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 12 1 0.58 -0.04 0.00 0.06 -0.01 0.00 -0.04 -0.13 0.00 13 1 0.22 0.31 0.00 -0.30 -0.41 0.00 -0.24 -0.60 0.00 14 1 -0.22 0.31 0.00 -0.30 0.41 0.00 0.24 -0.60 0.00 15 1 -0.58 -0.04 0.00 0.06 0.01 0.00 0.04 -0.13 0.00 31 32 33 A A A Frequencies -- 1513.9671 1660.2935 1665.1877 Red. masses -- 2.5399 6.6315 7.3603 Frc consts -- 3.4301 10.7704 12.0246 IR Inten -- 0.2031 7.7909 0.3890 Raman Activ -- 1.0703 43.1267 6.9119 Depolar (P) -- 0.1773 0.7500 0.6695 Depolar (U) -- 0.3011 0.8571 0.8020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.16 0.00 0.29 0.09 0.00 0.14 0.37 0.00 2 6 -0.08 -0.16 0.00 -0.29 0.09 0.00 0.14 -0.37 0.00 3 6 0.16 0.00 0.00 0.36 -0.03 0.00 -0.06 0.18 0.00 4 6 -0.04 0.09 0.00 -0.18 -0.07 0.00 -0.08 -0.30 0.00 5 6 -0.04 -0.09 0.00 0.18 -0.07 0.00 -0.08 0.30 0.00 6 6 0.16 0.00 0.00 -0.36 -0.03 0.00 -0.06 -0.18 0.00 7 6 0.01 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.02 0.00 8 8 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 9 6 0.01 0.00 0.00 0.04 0.00 0.00 -0.05 0.02 0.00 10 8 0.01 -0.02 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 11 8 0.01 0.02 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 12 1 -0.58 0.00 0.00 -0.45 -0.03 0.00 0.05 0.20 0.00 13 1 -0.23 -0.21 0.00 -0.04 0.21 0.00 0.27 0.31 0.00 14 1 -0.23 0.21 0.00 0.04 0.21 0.00 0.27 -0.31 0.00 15 1 -0.58 0.00 0.00 0.45 -0.03 0.00 0.05 -0.20 0.00 34 35 36 A A A Frequencies -- 1867.2323 1923.9964 3200.2332 Red. masses -- 13.1696 13.0629 1.0872 Frc consts -- 27.0533 28.4903 6.5605 IR Inten -- 553.2236 200.8659 1.7185 Raman Activ -- 49.1721 113.3675 60.7451 Depolar (P) -- 0.7500 0.1115 0.7500 Depolar (U) -- 0.8571 0.2007 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 0.05 -0.04 0.00 0.00 0.00 0.00 2 6 -0.02 -0.06 0.00 0.05 0.04 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.00 6 6 0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 -0.29 0.51 0.00 -0.26 0.54 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 9 6 0.29 0.51 0.00 -0.26 -0.54 0.00 0.00 0.00 0.00 10 8 0.16 -0.35 0.00 0.15 -0.33 0.00 0.00 0.00 0.00 11 8 -0.16 -0.35 0.00 0.15 0.33 0.00 0.00 0.00 0.00 12 1 0.03 0.02 0.00 0.00 -0.02 0.00 0.00 0.19 0.00 13 1 0.01 0.00 0.00 -0.01 -0.02 0.00 0.59 -0.33 0.00 14 1 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.59 -0.33 0.00 15 1 -0.03 0.02 0.00 0.00 0.02 0.00 0.00 0.19 0.00 37 38 39 A A A Frequencies -- 3213.0239 3225.8756 3228.6648 Red. masses -- 1.0910 1.0939 1.0961 Frc consts -- 6.6360 6.7066 6.7321 IR Inten -- 7.5968 3.4681 6.1289 Raman Activ -- 114.6173 17.0527 243.1718 Depolar (P) -- 0.5076 0.7500 0.1291 Depolar (U) -- 0.6734 0.8571 0.2287 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 -0.03 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 4 6 -0.05 0.03 0.00 -0.02 0.01 0.00 0.03 -0.02 0.00 5 6 -0.05 -0.03 0.00 0.02 0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.05 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 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 0.35 0.00 0.00 -0.68 0.00 0.00 0.61 0.00 13 1 0.53 -0.30 0.00 0.17 -0.09 0.00 -0.30 0.17 0.00 14 1 0.53 0.30 0.00 -0.17 -0.09 0.00 -0.30 -0.17 0.00 15 1 0.00 -0.35 0.00 0.00 -0.68 0.00 0.00 -0.61 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 148.01604 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1007.428511518.856892526.28539 X 1.00000 0.00000 0.00020 Y 0.00000 1.00000 0.00001 Z -0.00020 -0.00001 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) 0.08598 0.05703 0.03429 Rotational constants (GHZ): 1.79143 1.18822 0.71439 Zero-point vibrational energy 271868.6 (Joules/Mol) 64.97816 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 186.60 233.27 276.12 357.11 507.35 (Kelvin) 606.18 653.23 778.17 778.91 919.22 971.46 985.36 1031.59 1078.76 1121.24 1152.84 1218.15 1308.70 1339.75 1404.55 1456.67 1493.49 1595.53 1631.37 1721.13 1721.63 1847.49 1891.18 2020.31 2177.62 2178.26 2388.79 2395.83 2686.53 2768.20 4604.42 4622.82 4641.31 4645.32 Zero-point correction= 0.103549 (Hartree/Particle) Thermal correction to Energy= 0.111189 Thermal correction to Enthalpy= 0.112133 Thermal correction to Gibbs Free Energy= 0.070780 Sum of electronic and zero-point Energies= -532.848503 Sum of electronic and thermal Energies= -532.840864 Sum of electronic and thermal Enthalpies= -532.839920 Sum of electronic and thermal Free Energies= -532.881272 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.772 29.841 87.034 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.887 Rotational 0.889 2.981 29.737 Vibrational 67.994 23.879 16.410 Vibration 1 0.612 1.924 2.951 Vibration 2 0.622 1.889 2.525 Vibration 3 0.634 1.851 2.209 Vibration 4 0.662 1.766 1.743 Vibration 5 0.729 1.570 1.154 Vibration 6 0.784 1.424 0.888 Vibration 7 0.812 1.352 0.784 Vibration 8 0.896 1.160 0.563 Vibration 9 0.896 1.159 0.562 Q Log10(Q) Ln(Q) Total Bot 0.277572D-32 -32.556625 -74.964398 Total V=0 0.118206D+16 15.072641 34.706039 Vib (Bot) 0.557191D-46 -46.253996 -106.503762 Vib (Bot) 1 0.157200D+01 0.196452 0.452348 Vib (Bot) 2 0.124608D+01 0.095546 0.220003 Vib (Bot) 3 0.104216D+01 0.017932 0.041291 Vib (Bot) 4 0.787001D+00 -0.104025 -0.239526 Vib (Bot) 5 0.522317D+00 -0.282066 -0.649480 Vib (Bot) 6 0.416345D+00 -0.380547 -0.876241 Vib (Bot) 7 0.376472D+00 -0.424267 -0.976911 Vib (Bot) 8 0.292694D+00 -0.533586 -1.228628 Vib (Bot) 9 0.292278D+00 -0.534203 -1.230048 Vib (V=0) 0.237285D+02 1.375270 3.166675 Vib (V=0) 1 0.214960D+01 0.332358 0.765282 Vib (V=0) 2 0.184265D+01 0.265443 0.611206 Vib (V=0) 3 0.165589D+01 0.219032 0.504340 Vib (V=0) 4 0.143240D+01 0.156064 0.359352 Vib (V=0) 5 0.122306D+01 0.087448 0.201356 Vib (V=0) 6 0.115065D+01 0.060943 0.140326 Vib (V=0) 7 0.112588D+01 0.051494 0.118569 Vib (V=0) 8 0.107937D+01 0.033170 0.076378 Vib (V=0) 9 0.107916D+01 0.033086 0.076183 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.707813D+08 7.849918 18.075105 Rotational 0.703806D+06 5.847453 13.464258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039572 -0.000050218 -0.000012761 2 6 0.000039680 -0.000050030 -0.000031490 3 6 0.000049477 -0.000001400 -0.000005707 4 6 0.000038916 -0.000009536 0.000001760 5 6 -0.000038903 -0.000009681 0.000000746 6 6 -0.000049523 -0.000001217 0.000002948 7 6 -0.000061931 -0.000036655 0.000031853 8 8 0.000000056 0.000073463 -0.000045203 9 6 0.000062011 -0.000036854 0.000109805 10 8 -0.000036877 0.000087196 -0.000011027 11 8 0.000036727 0.000087280 -0.000040497 12 1 0.000012159 0.000011410 -0.000000318 13 1 0.000030473 -0.000037591 0.000000706 14 1 -0.000030487 -0.000037570 -0.000000489 15 1 -0.000012207 0.000011405 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109805 RMS 0.000040362 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000040( 1) -0.000050( 16) -0.000013( 31) 2 C 0.000040( 2) -0.000050( 17) -0.000031( 32) 3 C 0.000049( 3) -0.000001( 18) -0.000006( 33) 4 C 0.000039( 4) -0.000010( 19) 0.000002( 34) 5 C -0.000039( 5) -0.000010( 20) 0.000001( 35) 6 C -0.000050( 6) -0.000001( 21) 0.000003( 36) 7 C -0.000062( 7) -0.000037( 22) 0.000032( 37) 8 O 0.000000( 8) 0.000073( 23) -0.000045( 38) 9 C 0.000062( 9) -0.000037( 24) 0.000110( 39) 10 O -0.000037( 10) 0.000087( 25) -0.000011( 40) 11 O 0.000037( 11) 0.000087( 26) -0.000040( 41) 12 H 0.000012( 12) 0.000011( 27) 0.000000( 42) 13 H 0.000030( 13) -0.000038( 28) 0.000001( 43) 14 H -0.000030( 14) -0.000038( 29) 0.000000( 44) 15 H -0.000012( 15) 0.000011( 30) 0.000000( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000109805 RMS 0.000040362 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 --- 0.00404 0.00767 0.01624 0.01739 0.02076 Eigenvalues --- 0.02338 0.04420 0.05476 0.05579 0.06605 Eigenvalues --- 0.07280 0.08052 0.08649 0.11006 0.14653 Eigenvalues --- 0.14662 0.16758 0.18571 0.21939 0.22106 Eigenvalues --- 0.25150 0.26967 0.29390 0.29399 0.37966 Eigenvalues --- 0.40053 0.48634 0.59277 0.63805 0.75412 Eigenvalues --- 0.88403 0.90880 0.91037 1.07339 1.15120 Eigenvalues --- 1.26468 1.32996 1.77780 1.87122 Angle between quadratic step and forces= 45.94 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000093 0.000004 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.31525 -0.00004 0.00000 -0.00004 -0.00004 -1.31529 Y1 0.32309 -0.00005 0.00000 -0.00020 -0.00011 0.32299 Z1 -0.00008 -0.00001 0.00000 0.00017 0.00017 0.00009 X2 1.31525 0.00004 0.00000 0.00004 0.00004 1.31529 Y2 0.32310 -0.00005 0.00000 -0.00020 -0.00011 0.32299 Z2 -0.00015 -0.00003 0.00000 0.00021 0.00022 0.00006 X3 2.69566 0.00005 0.00000 0.00022 0.00022 2.69588 Y3 2.55709 0.00000 0.00000 -0.00032 -0.00023 2.55686 Z3 0.00048 -0.00001 0.00000 0.00004 0.00004 0.00052 X4 1.32615 0.00004 0.00000 0.00008 0.00008 1.32623 Y4 4.81794 -0.00001 0.00000 -0.00044 -0.00035 4.81759 Z4 0.00110 0.00000 0.00000 -0.00009 -0.00009 0.00101 X5 -1.32617 -0.00004 0.00000 -0.00008 -0.00008 -1.32626 Y5 4.81794 -0.00001 0.00000 -0.00044 -0.00035 4.81759 Z5 0.00110 0.00000 0.00000 -0.00007 -0.00006 0.00104 X6 -2.69567 -0.00005 0.00000 -0.00022 -0.00022 -2.69589 Y6 2.55708 0.00000 0.00000 -0.00032 -0.00023 2.55685 Z6 0.00052 0.00000 0.00000 0.00005 0.00006 0.00058 X7 -2.17042 -0.00006 0.00000 -0.00019 -0.00019 -2.17062 Y7 -2.34668 -0.00004 0.00000 0.00012 0.00021 -2.34647 Z7 -0.00063 0.00003 0.00000 0.00015 0.00016 -0.00048 X8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Y8 -3.86001 0.00007 0.00000 0.00005 0.00014 -3.85987 Z8 -0.00066 -0.00005 0.00000 -0.00018 -0.00017 -0.00083 X9 2.17043 0.00006 0.00000 0.00019 0.00019 2.17063 Y9 -2.34667 -0.00004 0.00000 0.00012 0.00021 -2.34646 Z9 -0.00102 0.00011 0.00000 0.00050 0.00050 -0.00052 X10 -4.25769 -0.00004 0.00000 -0.00057 -0.00057 -4.25825 Y10 -3.22662 0.00009 0.00000 0.00103 0.00113 -3.22550 Z10 -0.00047 -0.00001 0.00000 -0.00019 -0.00018 -0.00064 X11 4.25770 0.00004 0.00000 0.00057 0.00057 4.25827 Y11 -3.22660 0.00009 0.00000 0.00103 0.00113 -3.22547 Z11 -0.00037 -0.00004 0.00000 -0.00036 -0.00036 -0.00074 X12 4.74645 0.00001 0.00000 0.00024 0.00025 4.74669 Y12 2.53493 0.00001 0.00000 -0.00014 -0.00005 2.53488 Z12 0.00044 0.00000 0.00000 0.00006 0.00005 0.00049 X13 2.32809 0.00003 0.00000 0.00057 0.00057 2.32866 Y13 6.60934 -0.00004 0.00000 -0.00077 -0.00067 6.60866 Z13 0.00157 0.00000 0.00000 -0.00019 -0.00019 0.00138 X14 -2.32812 -0.00003 0.00000 -0.00057 -0.00057 -2.32869 Y14 6.60933 -0.00004 0.00000 -0.00077 -0.00067 6.60865 Z14 0.00159 0.00000 0.00000 -0.00017 -0.00016 0.00143 X15 -4.74646 -0.00001 0.00000 -0.00025 -0.00025 -4.74670 Y15 2.53491 0.00001 0.00000 -0.00014 -0.00005 2.53486 Z15 0.00057 0.00000 0.00000 0.00001 0.00002 0.00059 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.362961D-07 Optimization completed. -- Stationary point found. 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I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 1 hours 38 minutes 43.0 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 01:17:03 2010.