Entering Gaussian System, Link 0=g03 Input=c0003.gjf Output=c0003.log Initial command: l1.exe .\gxx.inp c0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2544. 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 09-Jan-2011 ********************************************* %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; --------------------------------------------- Terephthalic acid (p-Benzenedicarboxylicacid) --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.39537 0.04047 -0.0054 C 0.6585 1.2323 0.00068 C -0.73142 1.19487 0.00607 C -1.39537 -0.04047 0.00539 C -0.65851 -1.2323 -0.00068 C 0.73142 -1.19487 -0.00604 C 2.8815 0.14237 -0.01097 O 3.49518 -1.06744 -0.01667 O 3.50437 1.18472 -0.01047 C -2.8815 -0.14237 0.01105 O -3.49518 1.06745 0.01596 O -3.50436 -1.18472 0.0112 H 4.4521 -0.87954 -0.01991 H 1.19376 2.1758 0.00123 H -1.30539 2.11447 0.01064 H -4.45211 0.87954 0.01912 H -1.19377 -2.1758 -0.0009 H 1.30538 -2.11447 -0.01087 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 1.395373 0.040474 -0.005399 2 6 0 0.658501 1.232305 0.000680 3 6 0 -0.731422 1.194872 0.006069 4 6 0 -1.395374 -0.040471 0.005386 5 6 0 -0.658507 -1.232304 -0.000677 6 6 0 0.731418 -1.194870 -0.006042 7 6 0 2.881503 0.142367 -0.010974 8 8 0 3.495182 -1.067444 -0.016671 9 8 0 3.504372 1.184715 -0.010465 10 6 0 -2.881500 -0.142374 0.011049 11 8 0 -3.495184 1.067452 0.015958 12 8 0 -3.504362 -1.184720 0.011196 13 1 0 4.452105 -0.879543 -0.019912 14 1 0 1.193762 2.175798 0.001229 15 1 0 -1.305390 2.114471 0.010642 16 1 0 -4.452111 0.879536 0.019116 17 1 0 -1.193766 -2.175801 -0.000898 18 1 0 1.305385 -2.114468 -0.010874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401241 0.000000 3 C 2.419922 1.390438 0.000000 4 C 2.791941 2.416275 1.402464 0.000000 5 C 2.416280 2.794424 2.428280 1.401240 0.000000 6 C 1.402467 2.428279 2.801948 2.419920 1.390439 7 C 1.489629 2.475851 3.763148 4.280815 3.797564 8 O 2.374196 3.651836 4.794035 4.997269 4.156990 9 O 2.399415 2.846291 4.235839 5.050628 4.813693 10 C 4.280811 3.797559 2.532012 1.489626 2.475840 11 O 4.997269 4.156984 2.766716 2.374197 3.651834 12 O 5.050622 4.813684 3.653995 2.399411 2.846278 13 H 3.192217 4.341860 5.583263 5.907426 5.122808 14 H 2.144831 1.084751 2.160689 3.408151 3.878925 15 H 3.405266 2.152948 1.084031 2.156826 3.408737 16 H 5.907427 5.122806 3.734051 3.192216 4.341854 17 H 3.408157 3.878927 3.402241 2.144835 1.084753 18 H 2.156828 3.408736 3.885949 3.405264 2.152948 6 7 8 9 10 6 C 0.000000 7 C 2.532014 0.000000 8 O 2.766721 1.356568 0.000000 9 O 3.654001 1.214272 2.252187 0.000000 10 C 3.763139 5.770075 6.443493 6.522345 0.000000 11 O 4.794033 6.443497 7.309177 7.000589 1.356581 12 O 4.235827 6.522341 7.000582 7.398449 1.214266 13 H 3.734050 1.873811 0.975201 2.271442 7.370626 14 H 3.402238 2.642624 3.976867 2.514219 4.688473 15 H 3.885949 4.628146 5.759411 4.898847 2.752721 16 H 5.583258 7.370632 8.182389 7.962389 1.873816 17 H 2.160690 4.688477 4.818188 5.776301 2.642614 18 H 1.084030 2.752718 2.427243 3.964866 4.628135 11 12 13 14 15 11 O 0.000000 12 O 2.252196 0.000000 13 H 8.182388 7.962378 0.000000 14 H 4.818181 5.776293 4.466806 0.000000 15 H 2.427237 3.964863 6.489514 2.499922 0.000000 16 H 0.975208 2.271441 9.076395 5.792798 3.380384 17 H 3.976871 2.514208 5.792797 4.963538 4.291739 18 H 5.759410 4.898835 3.380380 4.291735 4.969963 16 17 18 16 H 0.000000 17 H 4.466799 0.000000 18 H 6.489508 2.499923 0.000000 Stoichiometry C8H6O4 Framework group C1[X(C8H6O4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395638 0.030439 0.000027 2 6 0 -0.667338 1.227542 -0.000107 3 6 0 0.722829 1.200105 -0.000137 4 6 0 1.395639 -0.030436 -0.000014 5 6 0 0.667344 -1.227541 0.000104 6 6 0 -0.722824 -1.200104 0.000110 7 6 0 -2.882473 0.121642 0.000031 8 8 0 -3.487454 -1.092555 0.000219 9 8 0 -3.512815 1.159488 -0.000251 10 6 0 2.882470 -0.121649 -0.000106 11 8 0 3.487453 1.092562 0.000493 12 8 0 3.512808 -1.159492 -0.000480 13 1 0 -4.445708 -0.911540 0.000187 14 1 0 -1.209364 2.167165 -0.000338 15 1 0 1.290182 2.123811 -0.000101 16 1 0 4.445712 0.911531 0.000609 17 1 0 1.209369 -2.167167 0.000008 18 1 0 -1.290178 -2.123809 0.000333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9304001 0.4596786 0.3973484 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.637374528211 0.057520840982 0.000051308128 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 -2.637374528211 0.057520840982 0.000051308128 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 -2.637374528211 0.057520840982 0.000051308128 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.637374528211 0.057520840982 0.000051308128 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.261086580776 2.319717546902 -0.000201733117 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 -1.261086580776 2.319717546902 -0.000201733117 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 -1.261086580776 2.319717546902 -0.000201733117 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.261086580776 2.319717546902 -0.000201733117 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.365948720686 2.267869557079 -0.000258639045 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 1.365948720686 2.267869557079 -0.000258639045 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 1.365948720686 2.267869557079 -0.000258639045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.365948720686 2.267869557079 -0.000258639045 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.637375890725 -0.057515393496 -0.000026655102 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 2.637375890725 -0.057515393496 -0.000026655102 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 2.637375890725 -0.057515393496 -0.000026655102 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.637375890725 -0.057515393496 -0.000026655102 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.261096875035 -2.319715864833 0.000196120975 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 1.261096875035 -2.319715864833 0.000196120975 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 1.261096875035 -2.319715864833 0.000196120975 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.261096875035 -2.319715864833 0.000196120975 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.365940172667 -2.267867097986 0.000208630959 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 -1.365940172667 -2.267867097986 0.000208630959 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 -1.365940172667 -2.267867097986 0.000208630959 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.365940172667 -2.267867097986 0.000208630959 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -5.447084989814 0.229869574610 0.000057770352 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 -5.447084989814 0.229869574610 0.000057770352 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 -5.447084989814 0.229869574610 0.000057770352 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -5.447084989814 0.229869574610 0.000057770352 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 -6.590333161965 -2.064630633255 0.000414614730 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 -6.590333161965 -2.064630633255 0.000414614730 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 -6.590333161965 -2.064630633255 0.000414614730 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 -6.590333161965 -2.064630633255 0.000414614730 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 33 S 6 bf 121 - 121 -6.638258579698 2.191115409167 -0.000474366519 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 O9 Shell 34 SP 3 bf 122 - 125 -6.638258579698 2.191115409167 -0.000474366519 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 O9 Shell 35 SP 1 bf 126 - 129 -6.638258579698 2.191115409167 -0.000474366519 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 36 D 1 bf 130 - 135 -6.638258579698 2.191115409167 -0.000474366519 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 37 S 6 bf 136 - 136 5.447079490456 -0.229883847277 -0.000200292355 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 38 SP 3 bf 137 - 140 5.447079490456 -0.229883847277 -0.000200292355 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 39 SP 1 bf 141 - 144 5.447079490456 -0.229883847277 -0.000200292355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 40 D 1 bf 145 - 150 5.447079490456 -0.229883847277 -0.000200292355 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 41 S 6 bf 151 - 151 6.590331996506 2.064642285525 0.000931727252 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 6.590331996506 2.064642285525 0.000931727252 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 6.590331996506 2.064642285525 0.000931727252 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 44 D 1 bf 160 - 165 6.590331996506 2.064642285525 0.000931727252 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 45 S 6 bf 166 - 166 6.638245716093 -2.191121408078 -0.000906654718 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 O12 Shell 46 SP 3 bf 167 - 170 6.638245716093 -2.191121408078 -0.000906654718 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 O12 Shell 47 SP 1 bf 171 - 174 6.638245716093 -2.191121408078 -0.000906654718 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 48 D 1 bf 175 - 180 6.638245716093 -2.191121408078 -0.000906654718 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 49 S 3 bf 181 - 181 -8.401171063232 -1.722561485117 0.000354148260 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 50 S 1 bf 182 - 182 -8.401171063232 -1.722561485117 0.000354148260 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 51 S 3 bf 183 - 183 -2.285367171138 4.095349121199 -0.000639510366 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 52 S 1 bf 184 - 184 -2.285367171138 4.095349121199 -0.000639510366 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 53 S 3 bf 185 - 185 2.438090538027 4.013420834520 -0.000191275666 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 54 S 1 bf 186 - 186 2.438090538027 4.013420834520 -0.000191275666 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 S 3 bf 187 - 187 8.401178050494 1.722543730706 0.001149954781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 56 S 1 bf 188 - 188 8.401178050494 1.722543730706 0.001149954781 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 2.285376095529 -4.095351946511 0.000015316453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 190 - 190 2.285376095529 -4.095351946511 0.000015316453 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 -2.438082449775 -4.013417377565 0.000629735813 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 -2.438082449775 -4.013417377565 0.000629735813 0.1612777588D+00 0.1000000000D+01 There are 192 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 642.2881432332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 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) (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) (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) = -609.393658406 A.U. after 14 cycles Convg = 0.4579D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 **** Warning!!: The largest alpha MO coefficient is 0.10856092D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 49 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= 2.26D-15 Conv= 1.00D-12. Inverted reduced A of dimension 335 with in-core refinement. Isotropic polarizability for W= 0.000000 92.65 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20556 -19.20556 -19.14698 -19.14698 -10.33128 Alpha occ. eigenvalues -- -10.33128 -10.22320 -10.22319 -10.21358 -10.21357 Alpha occ. eigenvalues -- -10.21170 -10.21169 -1.11374 -1.11370 -1.02212 Alpha occ. eigenvalues -- -1.02209 -0.88050 -0.79509 -0.76754 -0.69892 Alpha occ. eigenvalues -- -0.63607 -0.63191 -0.58787 -0.54335 -0.52117 Alpha occ. eigenvalues -- -0.49017 -0.48676 -0.46864 -0.45876 -0.45433 Alpha occ. eigenvalues -- -0.44976 -0.44155 -0.42887 -0.40238 -0.38499 Alpha occ. eigenvalues -- -0.37959 -0.36068 -0.32920 -0.32613 -0.28731 Alpha occ. eigenvalues -- -0.28562 -0.27545 -0.27146 Alpha virt. eigenvalues -- -0.07807 -0.01949 0.00494 0.06497 0.07189 Alpha virt. eigenvalues -- 0.07994 0.10912 0.14086 0.16774 0.17055 Alpha virt. eigenvalues -- 0.18809 0.22798 0.23716 0.25743 0.26633 Alpha virt. eigenvalues -- 0.27846 0.28587 0.32828 0.32989 0.39398 Alpha virt. eigenvalues -- 0.42266 0.47700 0.49029 0.50987 0.51438 Alpha virt. eigenvalues -- 0.53348 0.53866 0.57042 0.57170 0.57748 Alpha virt. eigenvalues -- 0.58754 0.59472 0.60777 0.61878 0.63758 Alpha virt. eigenvalues -- 0.64605 0.68323 0.68782 0.70270 0.73542 Alpha virt. eigenvalues -- 0.74288 0.77635 0.78571 0.78911 0.80240 Alpha virt. eigenvalues -- 0.80880 0.82679 0.83260 0.86171 0.89343 Alpha virt. eigenvalues -- 0.89382 0.91234 0.92544 0.93935 0.96542 Alpha virt. eigenvalues -- 0.97648 0.99544 1.01580 1.02170 1.04718 Alpha virt. eigenvalues -- 1.06231 1.08874 1.12252 1.15008 1.21521 Alpha virt. eigenvalues -- 1.22611 1.24467 1.27986 1.29591 1.30586 Alpha virt. eigenvalues -- 1.32004 1.32385 1.35850 1.38324 1.39778 Alpha virt. eigenvalues -- 1.41944 1.42847 1.44640 1.46674 1.48789 Alpha virt. eigenvalues -- 1.54917 1.55684 1.65812 1.67793 1.68325 Alpha virt. eigenvalues -- 1.68709 1.75507 1.75641 1.76077 1.77153 Alpha virt. eigenvalues -- 1.80701 1.81730 1.84058 1.85822 1.86342 Alpha virt. eigenvalues -- 1.87565 1.90914 1.91355 1.92470 1.97187 Alpha virt. eigenvalues -- 1.98715 2.02268 2.02900 2.09052 2.12268 Alpha virt. eigenvalues -- 2.13022 2.13077 2.14203 2.21854 2.25351 Alpha virt. eigenvalues -- 2.28748 2.29621 2.30577 2.36886 2.37846 Alpha virt. eigenvalues -- 2.43257 2.47804 2.48535 2.49589 2.57223 Alpha virt. eigenvalues -- 2.59786 2.64010 2.64895 2.69605 2.71181 Alpha virt. eigenvalues -- 2.73415 2.75222 2.76710 2.84075 2.84741 Alpha virt. eigenvalues -- 2.93197 2.97304 3.05486 3.06983 3.10788 Alpha virt. eigenvalues -- 3.19165 3.43278 3.83546 3.86904 4.05587 Alpha virt. eigenvalues -- 4.08907 4.09584 4.18088 4.25702 4.29366 Alpha virt. eigenvalues -- 4.41601 4.42362 4.53752 4.72969 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20556 -19.20556 -19.14698 -19.14698 -10.33128 1 1 C 1S -0.00002 -0.00001 0.00000 0.00000 0.00081 2 2S -0.00005 -0.00002 0.00000 0.00001 -0.00027 3 2PX 0.00002 -0.00003 -0.00001 -0.00002 0.00026 4 2PY 0.00005 0.00001 0.00000 -0.00011 0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00231 0.00026 -0.00007 -0.00026 0.00573 7 3PX -0.00081 0.00058 0.00025 0.00101 -0.00211 8 3PY -0.00251 -0.00110 0.00107 0.00346 -0.00102 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00002 0.00000 -0.00001 -0.00032 11 4YY -0.00003 0.00000 0.00000 -0.00001 -0.00021 12 4ZZ -0.00004 -0.00001 0.00000 -0.00001 -0.00017 13 4XY -0.00007 -0.00003 0.00003 0.00011 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00001 0.00002 0.00001 0.00002 17 2S -0.00003 0.00007 0.00011 0.00005 0.00007 18 2PX -0.00007 -0.00001 -0.00001 0.00003 0.00006 19 2PY -0.00004 0.00002 -0.00001 0.00001 -0.00005 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00190 -0.00105 -0.00144 -0.00185 -0.00178 22 3PX 0.00066 -0.00117 -0.00020 0.00078 -0.00187 23 3PY -0.00047 -0.00059 0.00075 0.00162 0.00048 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00005 -0.00003 -0.00004 0.00002 -0.00007 26 4YY 0.00002 0.00003 0.00000 -0.00009 0.00011 27 4ZZ 0.00001 0.00004 0.00004 0.00002 0.00001 28 4XY 0.00001 0.00000 -0.00001 -0.00004 0.00004 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00009 0.00003 -0.00003 -0.00001 -0.00011 33 2PX 0.00000 0.00005 0.00010 -0.00003 0.00012 34 2PY 0.00001 -0.00002 -0.00005 0.00002 0.00001 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00136 -0.00062 0.00216 0.00027 0.00297 37 3PX 0.00070 -0.00189 -0.00005 0.00047 -0.00155 38 3PY 0.00025 0.00159 -0.00087 -0.00072 -0.00085 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00004 0.00006 0.00007 0.00000 0.00009 41 4YY 0.00001 -0.00009 0.00003 0.00001 -0.00007 42 4ZZ 0.00002 0.00002 0.00002 0.00001 -0.00001 43 4XY 0.00000 0.00006 -0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00002 0.00000 0.00000 -0.00073 47 2S 0.00000 -0.00005 0.00001 0.00000 0.00025 48 2PX 0.00004 -0.00001 0.00002 0.00000 0.00024 49 2PY 0.00001 -0.00005 0.00011 0.00000 0.00004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00051 0.00227 -0.00026 -0.00006 -0.00536 52 3PX -0.00081 0.00058 -0.00102 -0.00018 -0.00181 53 3PY 0.00022 0.00273 -0.00352 -0.00083 -0.00083 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00006 -0.00001 0.00000 0.00029 56 4YY 0.00001 -0.00002 -0.00001 0.00000 0.00019 57 4ZZ 0.00000 -0.00004 -0.00001 0.00000 0.00015 58 4XY -0.00001 -0.00007 0.00011 0.00002 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00001 0.00001 0.00002 -0.00002 62 2S 0.00008 0.00000 0.00006 0.00011 -0.00009 63 2PX -0.00001 0.00007 -0.00003 0.00001 0.00006 64 2PY -0.00003 0.00004 -0.00001 0.00001 -0.00005 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00162 0.00145 -0.00195 -0.00131 0.00199 67 3PX 0.00132 -0.00024 -0.00076 0.00026 -0.00184 68 3PY 0.00041 0.00064 -0.00167 -0.00063 0.00061 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00005 0.00004 0.00002 -0.00004 0.00007 71 4YY 0.00002 0.00003 -0.00009 0.00001 -0.00011 72 4ZZ 0.00003 0.00002 0.00002 0.00004 -0.00002 73 4XY 0.00000 0.00001 -0.00004 0.00000 -0.00004 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 0.00000 0.00001 77 2S 0.00000 0.00009 -0.00001 -0.00003 0.00010 78 2PX -0.00005 -0.00002 0.00002 -0.00010 0.00013 79 2PY 0.00003 0.00000 -0.00001 0.00005 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00014 -0.00149 0.00043 0.00214 -0.00304 82 3PX 0.00201 -0.00004 -0.00047 0.00009 -0.00153 83 3PY -0.00142 -0.00075 0.00078 0.00082 -0.00090 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00006 -0.00002 0.00000 0.00007 -0.00010 86 4YY -0.00009 -0.00002 0.00002 0.00003 0.00008 87 4ZZ 0.00001 0.00003 0.00001 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0.00000 0.00000 190 2S 0.00318 0.00556 0.00249 0.00000 0.00005 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 4YY 0.00275 177 4ZZ -0.00002 0.00040 178 4XY 0.00000 0.00000 0.00148 179 4XZ 0.00000 0.00000 0.00000 0.00060 180 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 181 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 182 2S 0.00000 0.00000 0.00000 0.00000 0.00000 183 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 184 2S 0.00000 0.00000 0.00000 0.00000 0.00000 185 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 186 2S 0.00000 0.00000 0.00000 0.00000 0.00000 187 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 188 2S 0.00002 0.00000 0.00009 0.00000 0.00000 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S -0.00013 -0.00001 0.00002 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 13 H 1S 0.18946 182 2S 0.05243 0.05750 183 14 H 1S 0.00000 0.00000 0.21399 184 2S 0.00000 -0.00003 0.09795 0.13099 185 15 H 1S 0.00000 0.00000 -0.00001 -0.00065 0.21513 186 2S 0.00000 0.00000 -0.00070 -0.00281 0.10006 187 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 188 2S 0.00000 0.00000 0.00000 0.00000 0.00001 189 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 190 2S 0.00000 0.00000 0.00000 0.00002 0.00000 191 18 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 192 2S -0.00003 -0.00024 0.00000 -0.00015 0.00000 186 187 188 189 190 186 2S 0.12921 187 16 H 1S -0.00003 0.18945 188 2S -0.00024 0.05243 0.05750 189 17 H 1S 0.00000 0.00000 0.00000 0.21399 190 2S -0.00015 0.00000 -0.00003 0.09795 0.13099 191 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00065 192 2S 0.00002 0.00000 0.00000 -0.00070 -0.00281 191 192 191 18 H 1S 0.21513 192 2S 0.10006 0.12921 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.71406 3 2PX 0.72877 4 2PY 0.78018 5 2PZ 0.58486 6 3S 0.49634 7 3PX 0.13623 8 3PY 0.06823 9 3PZ 0.41528 10 4XX 0.00521 11 4YY 0.00253 12 4ZZ -0.02318 13 4XY 0.01130 14 4XZ 0.00322 15 4YZ 0.00646 16 2 C 1S 1.99194 17 2S 0.71293 18 2PX 0.76977 19 2PY 0.76296 20 2PZ 0.54578 21 3S 0.54575 22 3PX 0.17854 23 3PY 0.24344 24 3PZ 0.40211 25 4XX 0.00336 26 4YY 0.00927 27 4ZZ -0.02447 28 4XY 0.01405 29 4XZ 0.00506 30 4YZ 0.00299 31 3 C 1S 1.99194 32 2S 0.71184 33 2PX 0.76911 34 2PY 0.76035 35 2PZ 0.54916 36 3S 0.54270 37 3PX 0.18353 38 3PY 0.23917 39 3PZ 0.40984 40 4XX 0.00359 41 4YY 0.00921 42 4ZZ -0.02458 43 4XY 0.01421 44 4XZ 0.00489 45 4YZ 0.00312 46 4 C 1S 1.99192 47 2S 0.71406 48 2PX 0.72877 49 2PY 0.78018 50 2PZ 0.58486 51 3S 0.49634 52 3PX 0.13623 53 3PY 0.06823 54 3PZ 0.41528 55 4XX 0.00521 56 4YY 0.00253 57 4ZZ -0.02318 58 4XY 0.01130 59 4XZ 0.00322 60 4YZ 0.00646 61 5 C 1S 1.99194 62 2S 0.71293 63 2PX 0.76977 64 2PY 0.76296 65 2PZ 0.54578 66 3S 0.54575 67 3PX 0.17854 68 3PY 0.24344 69 3PZ 0.40211 70 4XX 0.00336 71 4YY 0.00927 72 4ZZ -0.02447 73 4XY 0.01405 74 4XZ 0.00506 75 4YZ 0.00299 76 6 C 1S 1.99194 77 2S 0.71184 78 2PX 0.76911 79 2PY 0.76035 80 2PZ 0.54916 81 3S 0.54270 82 3PX 0.18354 83 3PY 0.23917 84 3PZ 0.40985 85 4XX 0.00359 86 4YY 0.00921 87 4ZZ -0.02458 88 4XY 0.01421 89 4XZ 0.00489 90 4YZ 0.00312 91 7 C 1S 1.99206 92 2S 0.73263 93 2PX 0.74712 94 2PY 0.68088 95 2PZ 0.50501 96 3S 0.26820 97 3PX 0.17405 98 3PY -0.00677 99 3PZ 0.28719 100 4XX 0.01076 101 4YY 0.02309 102 4ZZ -0.02978 103 4XY 0.03789 104 4XZ 0.00946 105 4YZ 0.02417 106 8 O 1S 1.99227 107 2S 0.90610 108 2PX 0.87362 109 2PY 0.97744 110 2PZ 1.08057 111 3S 0.97143 112 3PX 0.46821 113 3PY 0.55778 114 3PZ 0.72469 115 4XX 0.02766 116 4YY 0.00079 117 4ZZ -0.01198 118 4XY 0.00630 119 4XZ 0.00025 120 4YZ 0.00504 121 9 O 1S 1.99240 122 2S 0.90326 123 2PX 1.05316 124 2PY 0.96758 125 2PZ 0.85526 126 3S 1.03852 127 3PX 0.60170 128 3PY 0.49737 129 3PZ 0.56495 130 4XX -0.01108 131 4YY -0.00407 132 4ZZ -0.01054 133 4XY 0.00844 134 4XZ 0.00283 135 4YZ 0.00782 136 10 C 1S 1.99206 137 2S 0.73263 138 2PX 0.74712 139 2PY 0.68087 140 2PZ 0.50501 141 3S 0.26820 142 3PX 0.17405 143 3PY -0.00677 144 3PZ 0.28719 145 4XX 0.01076 146 4YY 0.02309 147 4ZZ -0.02978 148 4XY 0.03789 149 4XZ 0.00946 150 4YZ 0.02417 151 11 O 1S 1.99227 152 2S 0.90610 153 2PX 0.87361 154 2PY 0.97744 155 2PZ 1.08057 156 3S 0.97144 157 3PX 0.46822 158 3PY 0.55778 159 3PZ 0.72469 160 4XX 0.02766 161 4YY 0.00079 162 4ZZ -0.01198 163 4XY 0.00630 164 4XZ 0.00025 165 4YZ 0.00504 166 12 O 1S 1.99240 167 2S 0.90326 168 2PX 1.05316 169 2PY 0.96758 170 2PZ 0.85526 171 3S 1.03852 172 3PX 0.60169 173 3PY 0.49737 174 3PZ 0.56494 175 4XX -0.01108 176 4YY -0.00407 177 4ZZ -0.01054 178 4XY 0.00844 179 4XZ 0.00283 180 4YZ 0.00782 181 13 H 1S 0.46243 182 2S 0.12215 183 14 H 1S 0.52639 184 2S 0.30135 185 15 H 1S 0.52853 186 2S 0.30246 187 16 H 1S 0.46243 188 2S 0.12216 189 17 H 1S 0.52639 190 2S 0.30135 191 18 H 1S 0.52853 192 2S 0.30246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927450 0.513199 -0.024518 -0.027958 -0.016431 0.489692 2 C 0.513199 5.044947 0.446094 -0.016430 -0.045680 -0.065048 3 C -0.024518 0.446094 5.061911 0.489694 -0.065049 -0.043333 4 C -0.027958 -0.016430 0.489694 4.927446 0.513198 -0.024518 5 C -0.016431 -0.045680 -0.065049 0.513198 5.044947 0.446095 6 C 0.489692 -0.065048 -0.043333 -0.024518 0.446095 5.061914 7 C 0.298745 -0.046333 0.007909 0.000055 0.004967 -0.036069 8 O -0.090985 0.004424 -0.000054 -0.000001 0.000311 0.001214 9 O -0.092417 0.001934 0.000900 -0.000014 -0.000058 0.003949 10 C 0.000055 0.004967 -0.036069 0.298748 -0.046334 0.007909 11 O -0.000001 0.000311 0.001214 -0.090985 0.004424 -0.000054 12 O -0.000014 -0.000058 0.003949 -0.092416 0.001934 0.000900 13 H 0.011261 -0.000267 0.000001 0.000001 0.000008 -0.000516 14 H -0.039169 0.356838 -0.038838 0.003157 0.000417 0.005441 15 H 0.003262 -0.041133 0.358895 -0.033917 0.005290 0.000452 16 H 0.000001 0.000008 -0.000516 0.011261 -0.000267 0.000001 17 H 0.003157 0.000417 0.005441 -0.039169 0.356838 -0.038838 18 H -0.033917 0.005290 0.000452 0.003262 -0.041133 0.358895 7 8 9 10 11 12 1 C 0.298745 -0.090985 -0.092417 0.000055 -0.000001 -0.000014 2 C -0.046333 0.004424 0.001934 0.004967 0.000311 -0.000058 3 C 0.007909 -0.000054 0.000900 -0.036069 0.001214 0.003949 4 C 0.000055 -0.000001 -0.000014 0.298748 -0.090985 -0.092416 5 C 0.004967 0.000311 -0.000058 -0.046334 0.004424 0.001934 6 C -0.036069 0.001214 0.003949 0.007909 -0.000054 0.000900 7 C 4.401289 0.280684 0.573937 -0.000001 0.000000 0.000000 8 O 0.280684 8.249084 -0.094326 0.000000 0.000000 0.000000 9 O 0.573937 -0.094326 8.050073 0.000000 0.000000 0.000000 10 C -0.000001 0.000000 0.000000 4.401289 0.280678 0.573939 11 O 0.000000 0.000000 0.000000 0.280678 8.249098 -0.094324 12 O 0.000000 0.000000 0.000000 0.573939 -0.094324 8.050063 13 H -0.008987 0.220929 0.010635 0.000000 0.000000 0.000000 14 H -0.009734 0.000313 0.012878 -0.000111 -0.000002 0.000000 15 H -0.000138 0.000000 0.000001 -0.010265 0.008584 0.000092 16 H 0.000000 0.000000 0.000000 -0.008987 0.220927 0.010635 17 H -0.000111 -0.000002 0.000000 -0.009734 0.000313 0.012878 18 H -0.010265 0.008584 0.000092 -0.000138 0.000000 0.000001 13 14 15 16 17 18 1 C 0.011261 -0.039169 0.003262 0.000001 0.003157 -0.033917 2 C -0.000267 0.356838 -0.041133 0.000008 0.000417 0.005290 3 C 0.000001 -0.038838 0.358895 -0.000516 0.005441 0.000452 4 C 0.000001 0.003157 -0.033917 0.011261 -0.039169 0.003262 5 C 0.000008 0.000417 0.005290 -0.000267 0.356838 -0.041133 6 C -0.000516 0.005441 0.000452 0.000001 -0.038838 0.358895 7 C -0.008987 -0.009734 -0.000138 0.000000 -0.000111 -0.010265 8 O 0.220929 0.000313 0.000000 0.000000 -0.000002 0.008584 9 O 0.010635 0.012878 0.000001 0.000000 0.000000 0.000092 10 C 0.000000 -0.000111 -0.010265 -0.008987 -0.009734 -0.000138 11 O 0.000000 -0.000002 0.008584 0.220927 0.000313 0.000000 12 O 0.000000 0.000000 0.000092 0.010635 0.012878 0.000001 13 H 0.351815 -0.000029 0.000000 0.000000 0.000000 -0.000268 14 H -0.000029 0.540884 -0.004170 0.000000 0.000017 -0.000154 15 H 0.000000 -0.004170 0.544444 -0.000268 -0.000154 0.000016 16 H 0.000000 0.000000 -0.000268 0.351819 -0.000029 0.000000 17 H 0.000000 0.000017 -0.000154 -0.000029 0.540883 -0.004170 18 H -0.000268 -0.000154 0.000016 0.000000 -0.004170 0.544446 Mulliken atomic charges: 1 1 C 0.078588 2 C -0.163480 3 C -0.168085 4 C 0.078585 5 C -0.163478 6 C -0.168088 7 C 0.544052 8 O -0.580176 9 O -0.467584 10 C 0.544054 11 O -0.580184 12 O -0.467578 13 H 0.415416 14 H 0.172262 15 H 0.169010 16 H 0.415414 17 H 0.172262 18 H 0.169009 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078588 2 C 0.008782 3 C 0.000925 4 C 0.078585 5 C 0.008785 6 C 0.000921 7 C 0.544052 8 O -0.164759 9 O -0.467584 10 C 0.544054 11 O -0.164769 12 O -0.467578 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.174147 2 C -0.037596 3 C -0.020423 4 C -0.174152 5 C -0.037596 6 C -0.020425 7 C 1.295945 8 O -0.730049 9 O -0.772723 10 C 1.295950 11 O -0.730047 12 O -0.772724 13 H 0.304898 14 H 0.071120 15 H 0.062980 16 H 0.304892 17 H 0.071120 18 H 0.062978 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.174147 2 C 0.033524 3 C 0.042557 4 C -0.174152 5 C 0.033524 6 C 0.042553 7 C 1.295945 8 O -0.425152 9 O -0.772723 10 C 1.295950 11 O -0.425155 12 O -0.772724 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2533.1908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0012 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9393 YY= -67.6748 ZZ= -67.4768 XY= 13.6629 XZ= 0.0023 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0910 YY= -2.6445 ZZ= -2.4465 XY= 13.6629 XZ= 0.0023 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0002 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0016 XXZ= 0.0286 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0014 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1958.4685 YYYY= -462.2940 ZZZZ= -60.7967 XXXY= 310.0887 XXXZ= 0.0657 YYYX= 18.3500 YYYZ= -0.0037 ZZZX= 0.0017 ZZZY= 0.0026 XXYY= -555.4540 XXZZ= -415.1224 YYZZ= -95.5393 XXYZ= -0.0016 YYXZ= 0.0041 ZZXY= -0.3307 N-N= 6.422881432332D+02 E-N=-2.708848736129D+03 KE= 6.039329308357D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20556 29.02472 2 (A)--O -19.20556 29.02485 3 (A)--O -19.14698 29.02557 4 (A)--O -19.14698 29.02559 5 (A)--O -10.33128 15.88759 6 (A)--O -10.33128 15.88715 7 (A)--O -10.22320 15.88024 8 (A)--O -10.22319 15.87948 9 (A)--O -10.21358 15.87898 10 (A)--O -10.21357 15.87860 11 (A)--O -10.21170 15.88284 12 (A)--O -10.21169 15.88141 13 (A)--O -1.11374 2.48744 14 (A)--O -1.11370 2.48964 15 (A)--O -1.02212 2.83326 16 (A)--O -1.02209 2.83156 17 (A)--O -0.88050 1.52057 18 (A)--O -0.79509 1.66874 19 (A)--O -0.76754 1.62130 20 (A)--O -0.69892 1.73226 21 (A)--O -0.63607 1.98071 22 (A)--O -0.63191 1.50084 23 (A)--O -0.58787 1.65872 24 (A)--O -0.54335 1.42536 25 (A)--O -0.52117 1.83091 26 (A)--O -0.49017 2.17580 27 (A)--O -0.48676 2.46089 28 (A)--O -0.46864 1.44459 29 (A)--O -0.45876 1.53309 30 (A)--O -0.45433 1.64171 31 (A)--O -0.44976 1.75515 32 (A)--O -0.44155 1.25086 33 (A)--O -0.42887 2.11637 34 (A)--O -0.40238 2.26123 35 (A)--O -0.38499 1.86534 36 (A)--O -0.37959 1.19803 37 (A)--O -0.36068 1.48395 38 (A)--O -0.32920 2.31737 39 (A)--O -0.32613 2.34141 40 (A)--O -0.28731 2.40801 41 (A)--O -0.28562 2.45217 42 (A)--O -0.27545 1.31780 43 (A)--O -0.27146 1.20440 44 (A)--V -0.07807 1.69921 45 (A)--V -0.01949 1.37137 46 (A)--V 0.00494 2.09813 47 (A)--V 0.06497 1.32075 48 (A)--V 0.07189 1.34674 49 (A)--V 0.07994 2.08864 50 (A)--V 0.10912 1.16739 51 (A)--V 0.14086 1.02057 52 (A)--V 0.16774 1.20728 53 (A)--V 0.17055 1.92652 54 (A)--V 0.18809 1.44050 55 (A)--V 0.22798 2.63120 56 (A)--V 0.23716 2.55448 57 (A)--V 0.25743 2.12703 58 (A)--V 0.26633 2.11604 59 (A)--V 0.27846 1.88018 60 (A)--V 0.28587 1.84049 61 (A)--V 0.32828 1.62671 62 (A)--V 0.32989 2.00810 63 (A)--V 0.39398 2.63818 64 (A)--V 0.42266 2.41544 65 (A)--V 0.47700 1.98869 66 (A)--V 0.49029 1.97283 67 (A)--V 0.50987 1.99166 68 (A)--V 0.51438 2.31251 69 (A)--V 0.53348 1.83739 70 (A)--V 0.53866 2.66242 71 (A)--V 0.57042 2.12654 72 (A)--V 0.57170 2.04604 73 (A)--V 0.57748 2.04417 74 (A)--V 0.58754 2.40258 75 (A)--V 0.59472 2.03604 76 (A)--V 0.60777 1.87718 77 (A)--V 0.61878 2.21451 78 (A)--V 0.63758 2.25755 79 (A)--V 0.64605 3.13030 80 (A)--V 0.68323 2.18733 81 (A)--V 0.68782 3.12536 82 (A)--V 0.70270 2.23228 83 (A)--V 0.73542 2.61820 84 (A)--V 0.74288 2.60208 85 (A)--V 0.77635 2.30837 86 (A)--V 0.78571 2.63082 87 (A)--V 0.78911 2.83180 88 (A)--V 0.80240 2.57323 89 (A)--V 0.80880 2.97283 90 (A)--V 0.82679 2.66971 91 (A)--V 0.83260 2.48519 92 (A)--V 0.86171 2.43586 93 (A)--V 0.89343 2.87257 94 (A)--V 0.89382 3.10341 95 (A)--V 0.91234 3.47560 96 (A)--V 0.92544 3.44749 97 (A)--V 0.93935 2.61363 98 (A)--V 0.96542 2.58906 99 (A)--V 0.97648 2.28242 100 (A)--V 0.99544 2.74673 101 (A)--V 1.01580 2.60135 102 (A)--V 1.02170 3.39518 103 (A)--V 1.04718 3.33184 104 (A)--V 1.06231 2.59577 105 (A)--V 1.08874 2.79424 106 (A)--V 1.12252 2.82821 107 (A)--V 1.15008 2.47340 108 (A)--V 1.21521 3.10494 109 (A)--V 1.22611 2.39348 110 (A)--V 1.24467 2.78808 111 (A)--V 1.27986 2.42703 112 (A)--V 1.29591 2.79128 113 (A)--V 1.30586 2.46519 114 (A)--V 1.32004 3.15806 115 (A)--V 1.32385 2.87985 116 (A)--V 1.35850 2.80334 117 (A)--V 1.38324 2.58612 118 (A)--V 1.39778 2.61673 119 (A)--V 1.41944 2.66041 120 (A)--V 1.42847 2.62505 121 (A)--V 1.44640 2.65069 122 (A)--V 1.46674 2.69164 123 (A)--V 1.48789 2.69130 124 (A)--V 1.54917 2.86087 125 (A)--V 1.55684 2.79225 126 (A)--V 1.65812 3.13243 127 (A)--V 1.67793 2.78100 128 (A)--V 1.68325 2.79028 129 (A)--V 1.68709 3.30125 130 (A)--V 1.75507 3.00658 131 (A)--V 1.75641 3.03246 132 (A)--V 1.76077 2.87390 133 (A)--V 1.77153 2.85485 134 (A)--V 1.80701 3.14891 135 (A)--V 1.81730 3.24777 136 (A)--V 1.84058 3.50463 137 (A)--V 1.85822 3.35660 138 (A)--V 1.86342 3.02609 139 (A)--V 1.87565 3.18519 140 (A)--V 1.90914 3.41028 141 (A)--V 1.91355 3.14597 142 (A)--V 1.92470 3.34234 143 (A)--V 1.97187 3.48999 144 (A)--V 1.98715 3.47217 145 (A)--V 2.02268 3.32533 146 (A)--V 2.02900 3.57822 147 (A)--V 2.09052 3.50909 148 (A)--V 2.12268 3.34093 149 (A)--V 2.13022 3.61966 150 (A)--V 2.13077 3.39720 151 (A)--V 2.14203 3.56303 152 (A)--V 2.21854 3.47851 153 (A)--V 2.25351 3.52335 154 (A)--V 2.28748 3.55996 155 (A)--V 2.29621 3.68380 156 (A)--V 2.30577 3.73276 157 (A)--V 2.36886 4.04680 158 (A)--V 2.37846 3.83058 159 (A)--V 2.43257 3.69520 160 (A)--V 2.47804 4.23548 161 (A)--V 2.48535 3.76537 162 (A)--V 2.49589 4.30803 163 (A)--V 2.57223 3.84393 164 (A)--V 2.59786 4.44104 165 (A)--V 2.64010 4.22107 166 (A)--V 2.64895 3.91856 167 (A)--V 2.69605 3.99209 168 (A)--V 2.71181 4.55564 169 (A)--V 2.73415 4.68999 170 (A)--V 2.75222 4.56851 171 (A)--V 2.76710 4.59705 172 (A)--V 2.84075 4.64127 173 (A)--V 2.84741 4.62647 174 (A)--V 2.93197 4.83982 175 (A)--V 2.97304 4.97007 176 (A)--V 3.05486 4.92090 177 (A)--V 3.06983 4.95311 178 (A)--V 3.10788 4.87240 179 (A)--V 3.19165 5.16889 180 (A)--V 3.43278 5.34758 181 (A)--V 3.83546 10.42982 182 (A)--V 3.86904 10.38831 183 (A)--V 4.05587 10.22086 184 (A)--V 4.08907 10.35088 185 (A)--V 4.09584 10.24778 186 (A)--V 4.18088 10.37640 187 (A)--V 4.25702 10.64444 188 (A)--V 4.29366 10.35252 189 (A)--V 4.41601 10.86553 190 (A)--V 4.42362 11.28041 191 (A)--V 4.53752 11.00325 192 (A)--V 4.72969 10.48759 Total kinetic energy from orbitals= 6.039329308357D+02 Exact polarizability: 146.054 -1.827 97.688 0.000 -0.002 34.197 Approx polarizability: 211.748 -13.000 185.565 -0.001 -0.004 53.018 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013749 -0.000069754 -0.000002913 2 6 -0.000031995 0.000035726 0.000013466 3 6 0.000005850 -0.000040901 -0.000017109 4 6 -0.000015102 0.000066187 0.000011592 5 6 0.000034993 -0.000036485 0.000018196 6 6 -0.000005273 0.000042570 -0.000017212 7 6 -0.000003910 0.000116371 0.000018849 8 8 0.000013883 -0.000057987 -0.000006978 9 8 -0.000024956 -0.000039398 -0.000008032 10 6 0.000004315 -0.000101181 -0.000021974 11 8 -0.000018569 0.000047230 0.000002814 12 8 0.000020612 0.000034124 0.000004142 13 1 -0.000011248 -0.000003973 0.000001364 14 1 0.000004729 0.000001376 -0.000007939 15 1 0.000012663 0.000013651 0.000007698 16 1 0.000017216 0.000006470 0.000005033 17 1 -0.000004435 -0.000000013 -0.000008124 18 1 -0.000012523 -0.000014014 0.000007128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116371 RMS 0.000032055 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000014( 1) -0.000070( 19) -0.000003( 37) 2 C -0.000032( 2) 0.000036( 20) 0.000013( 38) 3 C 0.000006( 3) -0.000041( 21) -0.000017( 39) 4 C -0.000015( 4) 0.000066( 22) 0.000012( 40) 5 C 0.000035( 5) -0.000036( 23) 0.000018( 41) 6 C -0.000005( 6) 0.000043( 24) -0.000017( 42) 7 C -0.000004( 7) 0.000116( 25) 0.000019( 43) 8 O 0.000014( 8) -0.000058( 26) -0.000007( 44) 9 O -0.000025( 9) -0.000039( 27) -0.000008( 45) 10 C 0.000004( 10) -0.000101( 28) -0.000022( 46) 11 O -0.000019( 11) 0.000047( 29) 0.000003( 47) 12 O 0.000021( 12) 0.000034( 30) 0.000004( 48) 13 H -0.000011( 13) -0.000004( 31) 0.000001( 49) 14 H 0.000005( 14) 0.000001( 32) -0.000008( 50) 15 H 0.000013( 15) 0.000014( 33) 0.000008( 51) 16 H 0.000017( 16) 0.000006( 34) 0.000005( 52) 17 H -0.000004( 17) 0.000000( 35) -0.000008( 53) 18 H -0.000013( 18) -0.000014( 36) 0.000007( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000116371 RMS 0.000032055 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 642.2881432332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 642.2881432332 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) = -609.393919225 A.U. after 11 cycles Convg = 0.2824D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 **** Warning!!: The largest alpha MO coefficient is 0.10834117D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 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= 6.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 92.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21367 -19.19745 -19.15366 -19.14030 -10.33758 Alpha occ. eigenvalues -- -10.32496 -10.22454 -10.22192 -10.21457 -10.21291 Alpha occ. eigenvalues -- -10.21233 -10.21083 -1.12143 -1.10602 -1.02940 Alpha occ. eigenvalues -- -1.01479 -0.88056 -0.79516 -0.76758 -0.69920 Alpha occ. eigenvalues -- -0.63655 -0.63154 -0.58768 -0.54371 -0.52115 Alpha occ. eigenvalues -- -0.49484 -0.48208 -0.46869 -0.46361 -0.44958 Alpha occ. eigenvalues -- -0.44954 -0.44169 -0.42970 -0.40210 -0.38416 Alpha occ. eigenvalues -- -0.37961 -0.36060 -0.33537 -0.31997 -0.29339 Alpha occ. eigenvalues -- -0.27952 -0.27543 -0.27145 Alpha virt. eigenvalues -- -0.07827 -0.01950 0.00490 0.05642 0.07992 Alpha virt. eigenvalues -- 0.08009 0.10936 0.14067 0.16790 0.17062 Alpha virt. eigenvalues -- 0.18817 0.22616 0.23840 0.25707 0.26676 Alpha virt. eigenvalues -- 0.27764 0.28669 0.32830 0.33014 0.39409 Alpha virt. eigenvalues -- 0.42256 0.47695 0.48961 0.51022 0.51426 Alpha virt. eigenvalues -- 0.53334 0.53871 0.57042 0.57185 0.57742 Alpha virt. eigenvalues -- 0.58744 0.59463 0.60709 0.61942 0.63759 Alpha virt. eigenvalues -- 0.64605 0.68324 0.68832 0.70272 0.73044 Alpha virt. eigenvalues -- 0.74778 0.77640 0.77901 0.79572 0.80199 Alpha virt. eigenvalues -- 0.80908 0.82569 0.83375 0.86142 0.88747 Alpha virt. eigenvalues -- 0.89997 0.90847 0.92932 0.93919 0.96500 Alpha virt. eigenvalues -- 0.97653 0.99575 1.01582 1.01964 1.04924 Alpha virt. eigenvalues -- 1.06207 1.08918 1.12258 1.15007 1.21517 Alpha virt. eigenvalues -- 1.22607 1.24472 1.27913 1.29530 1.30656 Alpha virt. eigenvalues -- 1.31944 1.32500 1.35865 1.38094 1.39997 Alpha virt. eigenvalues -- 1.41939 1.42845 1.44629 1.46680 1.48790 Alpha virt. eigenvalues -- 1.54754 1.55863 1.65757 1.67348 1.68763 Alpha virt. eigenvalues -- 1.68765 1.75472 1.75605 1.75762 1.77467 Alpha virt. eigenvalues -- 1.80583 1.81881 1.83961 1.85944 1.86296 Alpha virt. eigenvalues -- 1.87551 1.90789 1.91407 1.92605 1.97169 Alpha virt. eigenvalues -- 1.98706 2.02259 2.02922 2.09070 2.12263 Alpha virt. eigenvalues -- 2.13027 2.13063 2.14203 2.21863 2.25349 Alpha virt. eigenvalues -- 2.28746 2.29457 2.30733 2.36629 2.38098 Alpha virt. eigenvalues -- 2.43217 2.47735 2.48579 2.49662 2.57200 Alpha virt. eigenvalues -- 2.59782 2.63984 2.64872 2.69653 2.71165 Alpha virt. eigenvalues -- 2.73416 2.75217 2.76734 2.84082 2.84740 Alpha virt. eigenvalues -- 2.93137 2.97362 3.05453 3.06968 3.10843 Alpha virt. eigenvalues -- 3.19174 3.43278 3.83371 3.87077 4.05569 Alpha virt. eigenvalues -- 4.08911 4.09583 4.18067 4.25715 4.29364 Alpha virt. eigenvalues -- 4.41486 4.42466 4.53772 4.72970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929594 0.512828 -0.024881 -0.027959 -0.016620 0.490399 2 C 0.512828 5.044062 0.445934 -0.016251 -0.045671 -0.065798 3 C -0.024881 0.445934 5.064669 0.488828 -0.064328 -0.043322 4 C -0.027959 -0.016251 0.488828 4.925725 0.513392 -0.024171 5 C -0.016620 -0.045671 -0.064328 0.513392 5.046089 0.446160 6 C 0.490399 -0.065798 -0.043322 -0.024171 0.446160 5.059420 7 C 0.295252 -0.045517 0.007915 0.000073 0.004933 -0.035265 8 O -0.092130 0.004477 -0.000053 -0.000001 0.000328 0.001409 9 O -0.092163 0.002275 0.000911 -0.000014 -0.000058 0.003931 10 C 0.000035 0.005001 -0.036885 0.302119 -0.047135 0.007902 11 O 0.000000 0.000295 0.001024 -0.089819 0.004371 -0.000054 12 O -0.000014 -0.000058 0.003968 -0.092651 0.001589 0.000889 13 H 0.011061 -0.000262 0.000001 0.000001 0.000008 -0.000501 14 H -0.038120 0.356666 -0.038929 0.003142 0.000417 0.005425 15 H 0.003275 -0.040966 0.358826 -0.035364 0.005313 0.000447 16 H 0.000001 0.000009 -0.000532 0.011460 -0.000273 0.000001 17 H 0.003173 0.000417 0.005457 -0.040267 0.356975 -0.038724 18 H -0.032513 0.005266 0.000457 0.003250 -0.041284 0.358931 7 8 9 10 11 12 1 C 0.295252 -0.092130 -0.092163 0.000035 0.000000 -0.000014 2 C -0.045517 0.004477 0.002275 0.005001 0.000295 -0.000058 3 C 0.007915 -0.000053 0.000911 -0.036885 0.001024 0.003968 4 C 0.000073 -0.000001 -0.000014 0.302119 -0.089819 -0.092651 5 C 0.004933 0.000328 -0.000058 -0.047135 0.004371 0.001589 6 C -0.035265 0.001409 0.003931 0.007902 -0.000054 0.000889 7 C 4.396078 0.283444 0.574237 -0.000001 0.000000 0.000000 8 O 0.283444 8.244879 -0.094204 0.000000 0.000000 0.000000 9 O 0.574237 -0.094204 8.042550 0.000000 0.000000 0.000000 10 C -0.000001 0.000000 0.000000 4.407027 0.277851 0.573445 11 O 0.000000 0.000000 0.000000 0.277851 8.253443 -0.094451 12 O 0.000000 0.000000 0.000000 0.573445 -0.094451 8.057732 13 H -0.008924 0.223118 0.010161 0.000000 0.000000 0.000000 14 H -0.009472 0.000316 0.013126 -0.000112 -0.000002 0.000000 15 H -0.000136 0.000000 0.000001 -0.010469 0.008425 0.000090 16 H 0.000000 0.000000 0.000000 -0.009046 0.218556 0.011125 17 H -0.000111 -0.000002 0.000000 -0.009989 0.000310 0.012633 18 H -0.010064 0.008748 0.000094 -0.000140 0.000000 0.000000 13 14 15 16 17 18 1 C 0.011061 -0.038120 0.003275 0.000001 0.003173 -0.032513 2 C -0.000262 0.356666 -0.040966 0.000009 0.000417 0.005266 3 C 0.000001 -0.038929 0.358826 -0.000532 0.005457 0.000457 4 C 0.000001 0.003142 -0.035364 0.011460 -0.040267 0.003250 5 C 0.000008 0.000417 0.005313 -0.000273 0.356975 -0.041284 6 C -0.000501 0.005425 0.000447 0.000001 -0.038724 0.358931 7 C -0.008924 -0.009472 -0.000136 0.000000 -0.000111 -0.010064 8 O 0.223118 0.000316 0.000000 0.000000 -0.000002 0.008748 9 O 0.010161 0.013126 0.000001 0.000000 0.000000 0.000094 10 C 0.000000 -0.000112 -0.010469 -0.009046 -0.009989 -0.000140 11 O 0.000000 -0.000002 0.008425 0.218556 0.000310 0.000000 12 O 0.000000 0.000000 0.000090 0.011125 0.012633 0.000000 13 H 0.343261 -0.000029 0.000000 0.000000 0.000000 -0.000265 14 H -0.000029 0.535353 -0.004167 0.000000 0.000017 -0.000152 15 H 0.000000 -0.004167 0.550989 -0.000271 -0.000157 0.000016 16 H 0.000000 0.000000 -0.000271 0.360679 -0.000030 0.000000 17 H 0.000000 0.000017 -0.000157 -0.000030 0.546467 -0.004173 18 H -0.000265 -0.000152 0.000016 0.000000 -0.004173 0.537960 Mulliken atomic charges: 1 1 C 0.078780 2 C -0.162707 3 C -0.169059 4 C 0.078509 5 C -0.164204 6 C -0.167080 7 C 0.547559 8 O -0.580331 9 O -0.460848 10 C 0.540398 11 O -0.579949 12 O -0.474299 13 H 0.422370 14 H 0.176521 15 H 0.164148 16 H 0.408321 17 H 0.168004 18 H 0.173869 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078780 2 C 0.013814 3 C -0.004911 4 C 0.078509 5 C 0.003800 6 C 0.006789 7 C 0.547559 8 O -0.157961 9 O -0.460848 10 C 0.540398 11 O -0.171628 12 O -0.474299 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.148812 2 C -0.048020 3 C -0.009166 4 C -0.199394 5 C -0.027102 6 C -0.031656 7 C 1.277470 8 O -0.731484 9 O -0.757705 10 C 1.314334 11 O -0.728418 12 O -0.787881 13 H 0.315039 14 H 0.074996 15 H 0.058831 16 H 0.294578 17 H 0.067249 18 H 0.067142 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.148812 2 C 0.026976 3 C 0.049665 4 C -0.199394 5 C 0.040146 6 C 0.035485 7 C 1.277470 8 O -0.416445 9 O -0.757705 10 C 1.314334 11 O -0.433839 12 O -0.787881 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2533.1998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7017 Y= 0.0087 Z= 0.0012 Tot= 0.7017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9509 YY= -67.6750 ZZ= -67.4771 XY= 13.6616 XZ= 0.0023 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0834 YY= -2.6407 ZZ= -2.4428 XY= 13.6616 XZ= 0.0023 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.6883 YYY= 0.0084 ZZZ= 0.0000 XYY= -1.2836 XXY= -0.0997 XXZ= 0.0285 XZZ= -0.3547 YZZ= 0.0057 YYZ= 0.0014 XYZ= -0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1958.7485 YYYY= -462.2958 ZZZZ= -60.7974 XXXY= 310.0517 XXXZ= 0.0647 YYYX= 18.3473 YYYZ= -0.0039 ZZZX= 0.0017 ZZZY= 0.0026 XXYY= -555.4688 XXZZ= -415.1320 YYZZ= -95.5401 XXYZ= -0.0025 YYXZ= 0.0041 ZZXY= -0.3313 N-N= 6.422881432332D+02 E-N=-2.708848288899D+03 KE= 6.039330385635D+02 Exact polarizability: 146.148 -1.832 97.688 0.000 -0.002 34.197 Approx polarizability: 211.951 -13.020 185.570 -0.001 -0.004 53.019 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001032470 -0.000061821 0.000002629 2 6 0.000114584 0.000048601 -0.000013315 3 6 -0.000113510 -0.000009422 0.000016952 4 6 0.001176564 0.000073966 -0.000011370 5 6 -0.000013223 -0.000065373 -0.000018489 6 6 -0.000042669 0.000030892 0.000017402 7 6 -0.003954964 -0.000350853 -0.000018444 8 8 0.001648661 0.000988527 0.000006626 9 8 0.002078630 -0.000377412 0.000008108 10 6 -0.004051223 -0.000537460 0.000021417 11 8 0.001662418 0.001127565 -0.000002112 12 8 0.002088584 -0.000364971 -0.000004156 13 1 -0.000551276 -0.000286771 -0.000001268 14 1 -0.000159424 -0.000070640 0.000007969 15 1 -0.000128876 0.000123838 -0.000007692 16 1 -0.000532775 -0.000282253 -0.000005216 17 1 -0.000140834 -0.000077046 0.000008126 18 1 -0.000113137 0.000090632 -0.000007169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051223 RMS 0.000986121 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 642.2881432332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 642.2881432332 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) = -609.393919194 A.U. after 11 cycles Convg = 0.2824D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 **** Warning!!: The largest alpha MO coefficient is 0.10834079D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 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= 4.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 92.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.21367 -19.19745 -19.15366 -19.14030 -10.33758 Alpha occ. eigenvalues -- -10.32496 -10.22454 -10.22192 -10.21457 -10.21291 Alpha occ. eigenvalues -- -10.21233 -10.21083 -1.12143 -1.10601 -1.02940 Alpha occ. eigenvalues -- -1.01480 -0.88056 -0.79516 -0.76758 -0.69920 Alpha occ. eigenvalues -- -0.63655 -0.63154 -0.58768 -0.54371 -0.52115 Alpha occ. eigenvalues -- -0.49484 -0.48208 -0.46869 -0.46362 -0.44958 Alpha occ. eigenvalues -- -0.44954 -0.44169 -0.42970 -0.40210 -0.38416 Alpha occ. eigenvalues -- -0.37961 -0.36060 -0.33537 -0.31997 -0.29339 Alpha occ. eigenvalues -- -0.27952 -0.27543 -0.27145 Alpha virt. eigenvalues -- -0.07827 -0.01950 0.00490 0.05642 0.07992 Alpha virt. eigenvalues -- 0.08009 0.10936 0.14067 0.16790 0.17062 Alpha virt. eigenvalues -- 0.18817 0.22616 0.23840 0.25707 0.26676 Alpha virt. eigenvalues -- 0.27764 0.28669 0.32830 0.33014 0.39409 Alpha virt. eigenvalues -- 0.42256 0.47695 0.48961 0.51022 0.51426 Alpha virt. eigenvalues -- 0.53334 0.53871 0.57042 0.57185 0.57742 Alpha virt. eigenvalues -- 0.58744 0.59463 0.60709 0.61942 0.63759 Alpha virt. eigenvalues -- 0.64605 0.68324 0.68832 0.70272 0.73044 Alpha virt. eigenvalues -- 0.74778 0.77640 0.77901 0.79572 0.80199 Alpha virt. eigenvalues -- 0.80908 0.82569 0.83375 0.86143 0.88747 Alpha virt. eigenvalues -- 0.89997 0.90847 0.92932 0.93919 0.96500 Alpha virt. eigenvalues -- 0.97653 0.99575 1.01582 1.01964 1.04924 Alpha virt. eigenvalues -- 1.06207 1.08918 1.12258 1.15007 1.21517 Alpha virt. eigenvalues -- 1.22607 1.24472 1.27913 1.29530 1.30656 Alpha virt. eigenvalues -- 1.31944 1.32500 1.35865 1.38094 1.39997 Alpha virt. eigenvalues -- 1.41939 1.42845 1.44629 1.46680 1.48790 Alpha virt. eigenvalues -- 1.54754 1.55863 1.65757 1.67347 1.68763 Alpha virt. eigenvalues -- 1.68765 1.75472 1.75605 1.75762 1.77467 Alpha virt. eigenvalues -- 1.80583 1.81881 1.83961 1.85944 1.86296 Alpha virt. eigenvalues -- 1.87551 1.90789 1.91407 1.92604 1.97169 Alpha virt. eigenvalues -- 1.98706 2.02259 2.02922 2.09070 2.12263 Alpha virt. eigenvalues -- 2.13027 2.13063 2.14203 2.21863 2.25349 Alpha virt. eigenvalues -- 2.28746 2.29457 2.30733 2.36629 2.38098 Alpha virt. eigenvalues -- 2.43217 2.47735 2.48579 2.49662 2.57200 Alpha virt. eigenvalues -- 2.59782 2.63984 2.64872 2.69653 2.71165 Alpha virt. eigenvalues -- 2.73416 2.75217 2.76734 2.84082 2.84740 Alpha virt. eigenvalues -- 2.93137 2.97362 3.05453 3.06968 3.10843 Alpha virt. eigenvalues -- 3.19174 3.43278 3.83371 3.87077 4.05569 Alpha virt. eigenvalues -- 4.08911 4.09583 4.18067 4.25715 4.29364 Alpha virt. eigenvalues -- 4.41486 4.42467 4.53772 4.72970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925730 0.513393 -0.024172 -0.027959 -0.016252 0.488825 2 C 0.513393 5.046089 0.446159 -0.016619 -0.045671 -0.064328 3 C -0.024172 0.446159 5.059417 0.490402 -0.065799 -0.043322 4 C -0.027959 -0.016619 0.490402 4.929590 0.512826 -0.024880 5 C -0.016252 -0.045671 -0.065799 0.512826 5.044062 0.445935 6 C 0.488825 -0.064328 -0.043322 -0.024880 0.445935 5.064671 7 C 0.302116 -0.047135 0.007902 0.000035 0.005000 -0.036885 8 O -0.089819 0.004371 -0.000054 0.000000 0.000295 0.001025 9 O -0.092651 0.001589 0.000889 -0.000014 -0.000058 0.003968 10 C 0.000073 0.004933 -0.035265 0.295255 -0.045518 0.007915 11 O -0.000001 0.000328 0.001409 -0.092130 0.004477 -0.000053 12 O -0.000014 -0.000058 0.003931 -0.092162 0.002275 0.000911 13 H 0.011460 -0.000273 0.000001 0.000001 0.000009 -0.000532 14 H -0.040267 0.356974 -0.038724 0.003173 0.000418 0.005457 15 H 0.003250 -0.041284 0.358931 -0.032512 0.005266 0.000457 16 H 0.000001 0.000008 -0.000501 0.011061 -0.000262 0.000001 17 H 0.003142 0.000417 0.005425 -0.038120 0.356667 -0.038929 18 H -0.035365 0.005314 0.000447 0.003275 -0.040965 0.358826 7 8 9 10 11 12 1 C 0.302116 -0.089819 -0.092651 0.000073 -0.000001 -0.000014 2 C -0.047135 0.004371 0.001589 0.004933 0.000328 -0.000058 3 C 0.007902 -0.000054 0.000889 -0.035265 0.001409 0.003931 4 C 0.000035 0.000000 -0.000014 0.295255 -0.092130 -0.092162 5 C 0.005000 0.000295 -0.000058 -0.045518 0.004477 0.002275 6 C -0.036885 0.001025 0.003968 0.007915 -0.000053 0.000911 7 C 4.407027 0.277858 0.573443 -0.000001 0.000000 0.000000 8 O 0.277858 8.253429 -0.094453 0.000000 0.000000 0.000000 9 O 0.573443 -0.094453 8.057742 0.000000 0.000000 0.000000 10 C -0.000001 0.000000 0.000000 4.396078 0.283438 0.574239 11 O 0.000000 0.000000 0.000000 0.283438 8.244893 -0.094202 12 O 0.000000 0.000000 0.000000 0.574239 -0.094202 8.042540 13 H -0.009046 0.218558 0.011125 0.000000 0.000000 0.000000 14 H -0.009989 0.000310 0.012633 -0.000111 -0.000002 0.000000 15 H -0.000139 0.000000 0.000000 -0.010064 0.008748 0.000094 16 H 0.000000 0.000000 0.000000 -0.008925 0.223117 0.010161 17 H -0.000112 -0.000002 0.000000 -0.009472 0.000317 0.013126 18 H -0.010469 0.008425 0.000090 -0.000137 0.000000 0.000001 13 14 15 16 17 18 1 C 0.011460 -0.040267 0.003250 0.000001 0.003142 -0.035365 2 C -0.000273 0.356974 -0.041284 0.000008 0.000417 0.005314 3 C 0.000001 -0.038724 0.358931 -0.000501 0.005425 0.000447 4 C 0.000001 0.003173 -0.032512 0.011061 -0.038120 0.003275 5 C 0.000009 0.000418 0.005266 -0.000262 0.356667 -0.040965 6 C -0.000532 0.005457 0.000457 0.000001 -0.038929 0.358826 7 C -0.009046 -0.009989 -0.000139 0.000000 -0.000112 -0.010469 8 O 0.218558 0.000310 0.000000 0.000000 -0.000002 0.008425 9 O 0.011125 0.012633 0.000000 0.000000 0.000000 0.000090 10 C 0.000000 -0.000111 -0.010064 -0.008925 -0.009472 -0.000137 11 O 0.000000 -0.000002 0.008748 0.223117 0.000317 0.000000 12 O 0.000000 0.000000 0.000094 0.010161 0.013126 0.000001 13 H 0.360675 -0.000030 0.000000 0.000000 0.000000 -0.000271 14 H -0.000030 0.546467 -0.004173 0.000000 0.000017 -0.000157 15 H 0.000000 -0.004173 0.537958 -0.000265 -0.000152 0.000016 16 H 0.000000 0.000000 -0.000265 0.343265 -0.000029 0.000000 17 H 0.000000 0.000017 -0.000152 -0.000029 0.535352 -0.004167 18 H -0.000271 -0.000157 0.000016 0.000000 -0.004167 0.550991 Mulliken atomic charges: 1 1 C 0.078512 2 C -0.164206 3 C -0.167078 4 C 0.078777 5 C -0.162705 6 C -0.169062 7 C 0.540395 8 O -0.579941 9 O -0.474305 10 C 0.547561 11 O -0.580339 12 O -0.460842 13 H 0.408323 14 H 0.168003 15 H 0.173871 16 H 0.422368 17 H 0.176521 18 H 0.164147 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078512 2 C 0.003797 3 C 0.006793 4 C 0.078777 5 C 0.013816 6 C -0.004915 7 C 0.540395 8 O -0.171618 9 O -0.474305 10 C 0.547561 11 O -0.157971 12 O -0.460842 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.199390 2 C -0.027102 3 C -0.031655 4 C -0.148817 5 C -0.048020 6 C -0.009167 7 C 1.314329 8 O -0.728420 9 O -0.787881 10 C 1.277475 11 O -0.731482 12 O -0.757706 13 H 0.294584 14 H 0.067248 15 H 0.067143 16 H 0.315034 17 H 0.074996 18 H 0.058829 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.199390 2 C 0.040146 3 C 0.035488 4 C -0.148817 5 C 0.026976 6 C 0.049662 7 C 1.314329 8 O -0.433836 9 O -0.787881 10 C 1.277475 11 O -0.416448 12 O -0.757706 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2533.1998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7016 Y= -0.0089 Z= 0.0012 Tot= 0.7017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9508 YY= -67.6750 ZZ= -67.4771 XY= 13.6617 XZ= 0.0023 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0835 YY= -2.6407 ZZ= -2.4428 XY= 13.6617 XZ= 0.0023 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6873 YYY= -0.0088 ZZZ= 0.0000 XYY= 1.2831 XXY= 0.0966 XXZ= 0.0287 XZZ= 0.3546 YZZ= -0.0058 YYZ= 0.0014 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1958.7483 YYYY= -462.2958 ZZZZ= -60.7974 XXXY= 310.0518 XXXZ= 0.0667 YYYX= 18.3473 YYYZ= -0.0035 ZZZX= 0.0017 ZZZY= 0.0027 XXYY= -555.4688 XXZZ= -415.1320 YYZZ= -95.5401 XXYZ= -0.0007 YYXZ= 0.0041 ZZXY= -0.3313 N-N= 6.422881432332D+02 E-N=-2.708848289338D+03 KE= 6.039330384789D+02 Exact polarizability: 146.148 -1.832 97.688 0.000 -0.002 34.197 Approx polarizability: 211.951 -13.020 185.570 -0.001 -0.004 53.019 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001175128 -0.000077504 0.000002733 2 6 0.000010351 0.000064673 -0.000013187 3 6 0.000041955 -0.000029322 0.000017007 4 6 -0.001031079 0.000058292 -0.000011347 5 6 -0.000117447 -0.000049296 -0.000018367 6 6 0.000112778 0.000011002 0.000017282 7 6 0.004050676 0.000552651 -0.000018610 8 8 -0.001657679 -0.001138297 0.000006927 9 8 -0.002084219 0.000359705 0.000007932 10 6 0.003954452 0.000366040 0.000021983 11 8 -0.001643909 -0.000999271 -0.000003122 12 8 -0.002074258 0.000372164 -0.000004131 13 1 0.000526832 0.000284728 -0.000001394 14 1 0.000140467 0.000078364 0.000007875 15 1 0.000113061 -0.000090957 -0.000007733 16 1 0.000545299 0.000289237 -0.000004948 17 1 0.000159057 0.000071958 0.000008155 18 1 0.000128793 -0.000124167 -0.000007056 ------------------------------------------------------------------- Cartesian Forces: Max 0.004050676 RMS 0.000985873 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 642.2881432332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 642.2881432332 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) = -609.393832900 A.U. after 10 cycles Convg = 0.8944D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 **** Warning!!: The largest alpha MO coefficient is 0.10894793D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 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= 8.13D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 92.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20674 -19.20439 -19.14763 -19.14634 -10.33161 Alpha occ. eigenvalues -- -10.33096 -10.22323 -10.22317 -10.21475 -10.21290 Alpha occ. eigenvalues -- -10.21242 -10.21050 -1.11428 -1.11319 -1.02227 Alpha occ. eigenvalues -- -1.02193 -0.88052 -0.79510 -0.76755 -0.69893 Alpha occ. eigenvalues -- -0.63610 -0.63191 -0.58787 -0.54338 -0.52118 Alpha occ. eigenvalues -- -0.49020 -0.48680 -0.46866 -0.45878 -0.45434 Alpha occ. eigenvalues -- -0.44978 -0.44159 -0.42881 -0.40236 -0.38497 Alpha occ. eigenvalues -- -0.37962 -0.36065 -0.32922 -0.32611 -0.28759 Alpha occ. eigenvalues -- -0.28535 -0.27546 -0.27145 Alpha virt. eigenvalues -- -0.07807 -0.01952 0.00496 0.06441 0.07239 Alpha virt. eigenvalues -- 0.07994 0.10852 0.14145 0.16674 0.17056 Alpha virt. eigenvalues -- 0.18894 0.22801 0.23713 0.25745 0.26635 Alpha virt. eigenvalues -- 0.27843 0.28592 0.32818 0.33003 0.39396 Alpha virt. eigenvalues -- 0.42266 0.47700 0.49025 0.50985 0.51437 Alpha virt. eigenvalues -- 0.53348 0.53866 0.57029 0.57155 0.57763 Alpha virt. eigenvalues -- 0.58747 0.59486 0.60778 0.61884 0.63753 Alpha virt. eigenvalues -- 0.64604 0.68326 0.68781 0.70270 0.73530 Alpha virt. eigenvalues -- 0.74287 0.77636 0.78567 0.78919 0.80211 Alpha virt. eigenvalues -- 0.80849 0.82713 0.83288 0.86166 0.89281 Alpha virt. eigenvalues -- 0.89447 0.91221 0.92553 0.93939 0.96526 Alpha virt. eigenvalues -- 0.97661 0.99537 1.01590 1.02167 1.04724 Alpha virt. eigenvalues -- 1.06234 1.08870 1.12252 1.15010 1.21519 Alpha virt. eigenvalues -- 1.22610 1.24467 1.27985 1.29588 1.30585 Alpha virt. eigenvalues -- 1.31973 1.32420 1.35852 1.38324 1.39778 Alpha virt. eigenvalues -- 1.41944 1.42845 1.44641 1.46673 1.48790 Alpha virt. eigenvalues -- 1.54917 1.55683 1.65811 1.67774 1.68341 Alpha virt. eigenvalues -- 1.68708 1.75499 1.75648 1.76077 1.77154 Alpha virt. eigenvalues -- 1.80701 1.81729 1.84055 1.85823 1.86342 Alpha virt. eigenvalues -- 1.87566 1.90914 1.91354 1.92470 1.97184 Alpha virt. eigenvalues -- 1.98716 2.02268 2.02900 2.09052 2.12266 Alpha virt. eigenvalues -- 2.13021 2.13076 2.14203 2.21854 2.25351 Alpha virt. eigenvalues -- 2.28747 2.29619 2.30578 2.36879 2.37852 Alpha virt. eigenvalues -- 2.43257 2.47803 2.48535 2.49589 2.57223 Alpha virt. eigenvalues -- 2.59785 2.64009 2.64894 2.69605 2.71179 Alpha virt. eigenvalues -- 2.73413 2.75219 2.76714 2.84073 2.84741 Alpha virt. eigenvalues -- 2.93195 2.97306 3.05486 3.06983 3.10788 Alpha virt. eigenvalues -- 3.19165 3.43278 3.83543 3.86905 4.05584 Alpha virt. eigenvalues -- 4.08906 4.09584 4.18088 4.25702 4.29366 Alpha virt. eigenvalues -- 4.41600 4.42362 4.53751 4.72969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928195 0.512402 -0.024647 -0.027959 -0.016364 0.490199 2 C 0.512402 5.048632 0.446475 -0.016489 -0.045693 -0.065054 3 C -0.024647 0.446475 5.065408 0.489078 -0.065033 -0.043345 4 C -0.027959 -0.016489 0.489078 4.926872 0.513886 -0.024383 5 C -0.016364 -0.045693 -0.065033 0.513886 5.041541 0.445687 6 C 0.490199 -0.065054 -0.043345 -0.024383 0.445687 5.058680 7 C 0.299169 -0.046347 0.007871 0.000059 0.004971 -0.035929 8 O -0.090843 0.004452 -0.000053 -0.000001 0.000313 0.001230 9 O -0.092920 0.001908 0.000905 -0.000013 -0.000060 0.003942 10 C 0.000050 0.004966 -0.036218 0.298303 -0.046326 0.007949 11 O 0.000000 0.000310 0.001194 -0.091124 0.004396 -0.000055 12 O -0.000014 -0.000057 0.003956 -0.091913 0.001952 0.000896 13 H 0.011238 -0.000270 0.000001 0.000001 0.000008 -0.000499 14 H -0.039513 0.355668 -0.040362 0.003261 0.000384 0.005581 15 H 0.003362 -0.042759 0.357907 -0.034102 0.005410 0.000423 16 H 0.000001 0.000008 -0.000533 0.011285 -0.000264 0.000001 17 H 0.003057 0.000449 0.005307 -0.038812 0.357842 -0.037366 18 H -0.033718 0.005175 0.000480 0.003166 -0.039562 0.359730 7 8 9 10 11 12 1 C 0.299169 -0.090843 -0.092920 0.000050 0.000000 -0.000014 2 C -0.046347 0.004452 0.001908 0.004966 0.000310 -0.000057 3 C 0.007871 -0.000053 0.000905 -0.036218 0.001194 0.003956 4 C 0.000059 -0.000001 -0.000013 0.298303 -0.091124 -0.091913 5 C 0.004971 0.000313 -0.000060 -0.046326 0.004396 0.001952 6 C -0.035929 0.001230 0.003942 0.007949 -0.000055 0.000896 7 C 4.397824 0.284424 0.572732 -0.000001 0.000000 0.000000 8 O 0.284424 8.239997 -0.094278 0.000000 0.000000 0.000000 9 O 0.572732 -0.094278 8.058471 0.000000 0.000000 0.000000 10 C -0.000001 0.000000 0.000000 4.404966 0.276884 0.575068 11 O 0.000000 0.000000 0.000000 0.276884 8.258220 -0.094370 12 O 0.000000 0.000000 0.000000 0.575068 -0.094370 8.041715 13 H -0.008935 0.221380 0.010357 0.000000 0.000000 0.000000 14 H -0.009986 0.000317 0.013292 -0.000112 -0.000002 0.000000 15 H -0.000140 0.000000 0.000001 -0.010517 0.008848 0.000092 16 H 0.000000 0.000000 0.000000 -0.009031 0.220457 0.010919 17 H -0.000110 -0.000002 0.000000 -0.009498 0.000309 0.012473 18 H -0.010026 0.008322 0.000092 -0.000137 0.000000 0.000001 13 14 15 16 17 18 1 C 0.011238 -0.039513 0.003362 0.000001 0.003057 -0.033718 2 C -0.000270 0.355668 -0.042759 0.000008 0.000449 0.005175 3 C 0.000001 -0.040362 0.357907 -0.000533 0.005307 0.000480 4 C 0.000001 0.003261 -0.034102 0.011285 -0.038812 0.003166 5 C 0.000008 0.000384 0.005410 -0.000264 0.357842 -0.039562 6 C -0.000499 0.005581 0.000423 0.000001 -0.037366 0.359730 7 C -0.008935 -0.009986 -0.000140 0.000000 -0.000110 -0.010026 8 O 0.221380 0.000317 0.000000 0.000000 -0.000002 0.008322 9 O 0.010357 0.013292 0.000001 0.000000 0.000000 0.000092 10 C 0.000000 -0.000112 -0.010517 -0.009031 -0.009498 -0.000137 11 O 0.000000 -0.000002 0.008848 0.220457 0.000309 0.000000 12 O 0.000000 0.000000 0.000092 0.010919 0.012473 0.000001 13 H 0.350388 -0.000030 0.000000 0.000000 0.000000 -0.000257 14 H -0.000030 0.552893 -0.004349 0.000000 0.000017 -0.000154 15 H 0.000000 -0.004349 0.556290 -0.000280 -0.000155 0.000016 16 H 0.000000 0.000000 -0.000280 0.353258 -0.000029 0.000000 17 H 0.000000 0.000017 -0.000155 -0.000029 0.529200 -0.003999 18 H -0.000257 -0.000154 0.000016 0.000000 -0.003999 0.532912 Mulliken atomic charges: 1 1 C 0.078305 2 C -0.163775 3 C -0.168391 4 C 0.078885 5 C -0.163087 6 C -0.167688 7 C 0.544422 8 O -0.575258 9 O -0.474427 10 C 0.543652 11 O -0.585067 12 O -0.460718 13 H 0.416619 14 H 0.163094 15 H 0.159952 16 H 0.414207 17 H 0.181316 18 H 0.177959 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078305 2 C -0.000681 3 C -0.008439 4 C 0.078885 5 C 0.018229 6 C 0.010271 7 C 0.544422 8 O -0.158639 9 O -0.474427 10 C 0.543652 11 O -0.170860 12 O -0.460718 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.176611 2 C -0.038922 3 C -0.023311 4 C -0.171753 5 C -0.036212 6 C -0.017453 7 C 1.300436 8 O -0.726687 9 O -0.782304 10 C 1.291432 11 O -0.733349 12 O -0.763126 13 H 0.307191 14 H 0.064820 15 H 0.056475 16 H 0.302609 17 H 0.077350 18 H 0.069416 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.176611 2 C 0.025898 3 C 0.033164 4 C -0.171753 5 C 0.041139 6 C 0.051963 7 C 1.300436 8 O -0.419496 9 O -0.782304 10 C 1.291432 11 O -0.430740 12 O -0.763126 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2533.1924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0088 Y= -0.4693 Z= 0.0012 Tot= 0.4694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9389 YY= -67.6771 ZZ= -67.4770 XY= 13.6631 XZ= 0.0022 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0921 YY= -2.6461 ZZ= -2.4460 XY= 13.6631 XZ= 0.0022 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1189 YYY= -2.2231 ZZZ= 0.0000 XYY= 0.0828 XXY= -2.6778 XXZ= 0.0285 XZZ= -0.0017 YZZ= -0.2391 YYZ= 0.0014 XYZ= -0.0062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1958.4609 YYYY= -462.3221 ZZZZ= -60.7972 XXXY= 310.0902 XXXZ= 0.0638 YYYX= 18.3507 YYYZ= -0.0036 ZZZX= 0.0015 ZZZY= 0.0027 XXYY= -555.4602 XXZZ= -415.1235 YYZZ= -95.5409 XXYZ= -0.0016 YYXZ= 0.0037 ZZXY= -0.3306 N-N= 6.422881432332D+02 E-N=-2.708848439598D+03 KE= 6.039329117178D+02 Exact polarizability: 146.052 -1.827 97.690 0.000 -0.002 34.197 Approx polarizability: 211.748 -12.995 185.573 -0.001 -0.004 53.018 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026103 -0.000130107 0.000002569 2 6 0.000441821 0.000028162 -0.000013017 3 6 -0.000433072 -0.000028931 0.000016760 4 6 0.000008747 0.000003971 -0.000011168 5 6 0.000381512 -0.000045006 -0.000018673 6 6 -0.000427419 0.000053825 0.000017595 7 6 -0.000078529 -0.002642942 -0.000018123 8 8 0.000793520 0.001710143 0.000006624 9 8 -0.000549382 0.001593529 0.000007786 10 6 -0.000091909 -0.002853265 0.000020701 11 8 0.000824287 0.001832495 -0.000002042 12 8 -0.000586925 0.001639045 -0.000003791 13 1 -0.000108405 -0.000538388 -0.000001352 14 1 -0.000108351 -0.000020388 0.000007835 15 1 0.000083643 0.000011278 -0.000007658 16 1 -0.000133172 -0.000526826 -0.000005047 17 1 -0.000090686 -0.000046103 0.000008215 18 1 0.000100424 -0.000040493 -0.000007214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853265 RMS 0.000745115 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 642.2881432332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 642.2881432332 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) = -609.393832768 A.U. after 10 cycles Convg = 0.8946D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 **** Warning!!: The largest alpha MO coefficient is 0.10894889D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 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= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 92.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20674 -19.20439 -19.14763 -19.14634 -10.33161 Alpha occ. eigenvalues -- -10.33096 -10.22323 -10.22317 -10.21475 -10.21290 Alpha occ. eigenvalues -- -10.21242 -10.21050 -1.11428 -1.11319 -1.02227 Alpha occ. eigenvalues -- -1.02193 -0.88052 -0.79510 -0.76755 -0.69893 Alpha occ. eigenvalues -- -0.63610 -0.63191 -0.58787 -0.54338 -0.52118 Alpha occ. eigenvalues -- -0.49020 -0.48680 -0.46866 -0.45878 -0.45434 Alpha occ. eigenvalues -- -0.44978 -0.44159 -0.42881 -0.40236 -0.38497 Alpha occ. eigenvalues -- -0.37962 -0.36065 -0.32922 -0.32611 -0.28759 Alpha occ. eigenvalues -- -0.28535 -0.27546 -0.27145 Alpha virt. eigenvalues -- -0.07807 -0.01952 0.00496 0.06441 0.07239 Alpha virt. eigenvalues -- 0.07994 0.10852 0.14145 0.16674 0.17056 Alpha virt. eigenvalues -- 0.18894 0.22801 0.23713 0.25745 0.26635 Alpha virt. eigenvalues -- 0.27843 0.28592 0.32818 0.33003 0.39396 Alpha virt. eigenvalues -- 0.42266 0.47700 0.49025 0.50985 0.51437 Alpha virt. eigenvalues -- 0.53348 0.53866 0.57029 0.57155 0.57763 Alpha virt. eigenvalues -- 0.58747 0.59486 0.60778 0.61884 0.63753 Alpha virt. eigenvalues -- 0.64604 0.68326 0.68781 0.70270 0.73530 Alpha virt. eigenvalues -- 0.74287 0.77636 0.78567 0.78919 0.80211 Alpha virt. eigenvalues -- 0.80849 0.82713 0.83288 0.86166 0.89281 Alpha virt. eigenvalues -- 0.89447 0.91221 0.92553 0.93939 0.96526 Alpha virt. eigenvalues -- 0.97661 0.99537 1.01590 1.02167 1.04724 Alpha virt. eigenvalues -- 1.06234 1.08870 1.12252 1.15010 1.21519 Alpha virt. eigenvalues -- 1.22610 1.24467 1.27985 1.29588 1.30585 Alpha virt. eigenvalues -- 1.31973 1.32420 1.35852 1.38324 1.39778 Alpha virt. eigenvalues -- 1.41944 1.42845 1.44641 1.46673 1.48790 Alpha virt. eigenvalues -- 1.54917 1.55683 1.65811 1.67774 1.68341 Alpha virt. eigenvalues -- 1.68708 1.75499 1.75648 1.76077 1.77154 Alpha virt. eigenvalues -- 1.80701 1.81729 1.84055 1.85823 1.86342 Alpha virt. eigenvalues -- 1.87566 1.90914 1.91354 1.92470 1.97184 Alpha virt. eigenvalues -- 1.98716 2.02268 2.02900 2.09052 2.12266 Alpha virt. eigenvalues -- 2.13021 2.13076 2.14203 2.21854 2.25351 Alpha virt. eigenvalues -- 2.28747 2.29619 2.30578 2.36879 2.37852 Alpha virt. eigenvalues -- 2.43257 2.47803 2.48535 2.49589 2.57223 Alpha virt. eigenvalues -- 2.59785 2.64009 2.64894 2.69605 2.71179 Alpha virt. eigenvalues -- 2.73413 2.75218 2.76714 2.84073 2.84741 Alpha virt. eigenvalues -- 2.93195 2.97306 3.05486 3.06983 3.10788 Alpha virt. eigenvalues -- 3.19165 3.43278 3.83543 3.86905 4.05584 Alpha virt. eigenvalues -- 4.08906 4.09584 4.18088 4.25702 4.29366 Alpha virt. eigenvalues -- 4.41600 4.42362 4.53751 4.72969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926876 0.513887 -0.024384 -0.027959 -0.016490 0.489075 2 C 0.513887 5.041541 0.445686 -0.016363 -0.045693 -0.065033 3 C -0.024384 0.445686 5.058678 0.490202 -0.065055 -0.043345 4 C -0.027959 -0.016363 0.490202 4.928191 0.512400 -0.024647 5 C -0.016490 -0.045693 -0.065055 0.512400 5.048632 0.446476 6 C 0.489075 -0.065033 -0.043345 -0.024647 0.446476 5.065410 7 C 0.298300 -0.046325 0.007949 0.000050 0.004966 -0.036218 8 O -0.091124 0.004396 -0.000055 0.000000 0.000310 0.001195 9 O -0.091913 0.001952 0.000896 -0.000014 -0.000057 0.003956 10 C 0.000059 0.004971 -0.035929 0.299172 -0.046347 0.007871 11 O -0.000001 0.000313 0.001230 -0.090842 0.004452 -0.000053 12 O -0.000013 -0.000060 0.003942 -0.092920 0.001908 0.000905 13 H 0.011285 -0.000264 0.000001 0.000001 0.000008 -0.000533 14 H -0.038812 0.357841 -0.037366 0.003057 0.000449 0.005307 15 H 0.003166 -0.039562 0.359730 -0.033717 0.005175 0.000480 16 H 0.000001 0.000008 -0.000499 0.011237 -0.000270 0.000001 17 H 0.003261 0.000384 0.005581 -0.039513 0.355668 -0.040362 18 H -0.034102 0.005410 0.000423 0.003362 -0.042759 0.357907 7 8 9 10 11 12 1 C 0.298300 -0.091124 -0.091913 0.000059 -0.000001 -0.000013 2 C -0.046325 0.004396 0.001952 0.004971 0.000313 -0.000060 3 C 0.007949 -0.000055 0.000896 -0.035929 0.001230 0.003942 4 C 0.000050 0.000000 -0.000014 0.299172 -0.090842 -0.092920 5 C 0.004966 0.000310 -0.000057 -0.046347 0.004452 0.001908 6 C -0.036218 0.001195 0.003956 0.007871 -0.000053 0.000905 7 C 4.404967 0.276890 0.575066 -0.000001 0.000000 0.000000 8 O 0.276890 8.258206 -0.094372 0.000000 0.000000 0.000000 9 O 0.575066 -0.094372 8.041725 0.000000 0.000000 0.000000 10 C -0.000001 0.000000 0.000000 4.397825 0.284418 0.572734 11 O 0.000000 0.000000 0.000000 0.284418 8.240011 -0.094276 12 O 0.000000 0.000000 0.000000 0.572734 -0.094276 8.058460 13 H -0.009030 0.220459 0.010919 0.000000 0.000000 0.000000 14 H -0.009498 0.000309 0.012473 -0.000110 -0.000002 0.000000 15 H -0.000137 0.000000 0.000001 -0.010026 0.008322 0.000092 16 H 0.000000 0.000000 0.000000 -0.008936 0.221378 0.010357 17 H -0.000112 -0.000002 0.000000 -0.009986 0.000317 0.013292 18 H -0.010517 0.008848 0.000092 -0.000140 0.000000 0.000001 13 14 15 16 17 18 1 C 0.011285 -0.038812 0.003166 0.000001 0.003261 -0.034102 2 C -0.000264 0.357841 -0.039562 0.000008 0.000384 0.005410 3 C 0.000001 -0.037366 0.359730 -0.000499 0.005581 0.000423 4 C 0.000001 0.003057 -0.033717 0.011237 -0.039513 0.003362 5 C 0.000008 0.000449 0.005175 -0.000270 0.355668 -0.042759 6 C -0.000533 0.005307 0.000480 0.000001 -0.040362 0.357907 7 C -0.009030 -0.009498 -0.000137 0.000000 -0.000112 -0.010517 8 O 0.220459 0.000309 0.000000 0.000000 -0.000002 0.008848 9 O 0.010919 0.012473 0.000001 0.000000 0.000000 0.000092 10 C 0.000000 -0.000110 -0.010026 -0.008936 -0.009986 -0.000140 11 O 0.000000 -0.000002 0.008322 0.221378 0.000317 0.000000 12 O 0.000000 0.000000 0.000092 0.010357 0.013292 0.000001 13 H 0.353254 -0.000029 0.000000 0.000000 0.000000 -0.000280 14 H -0.000029 0.529201 -0.003999 0.000000 0.000017 -0.000155 15 H 0.000000 -0.003999 0.532911 -0.000257 -0.000154 0.000016 16 H 0.000000 0.000000 -0.000257 0.350392 -0.000030 0.000000 17 H 0.000000 0.000017 -0.000154 -0.000030 0.552892 -0.004349 18 H -0.000280 -0.000155 0.000016 0.000000 -0.004349 0.556292 Mulliken atomic charges: 1 1 C 0.078887 2 C -0.163089 3 C -0.167685 4 C 0.078303 5 C -0.163773 6 C -0.168393 7 C 0.543649 8 O -0.585059 9 O -0.460724 10 C 0.544425 11 O -0.575266 12 O -0.474421 13 H 0.414209 14 H 0.181316 15 H 0.177960 16 H 0.416617 17 H 0.163095 18 H 0.159950 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078887 2 C 0.018226 3 C 0.010275 4 C 0.078303 5 C -0.000678 6 C -0.008443 7 C 0.543649 8 O -0.170850 9 O -0.460724 10 C 0.544425 11 O -0.158649 12 O -0.474421 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.171748 2 C -0.036212 3 C -0.017451 4 C -0.176615 5 C -0.038922 6 C -0.023313 7 C 1.291426 8 O -0.733351 9 O -0.763126 10 C 1.300441 11 O -0.726685 12 O -0.782305 13 H 0.302614 14 H 0.077350 15 H 0.069417 16 H 0.307185 17 H 0.064821 18 H 0.056473 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.171748 2 C 0.041138 3 C 0.051966 4 C -0.176615 5 C 0.025898 6 C 0.033161 7 C 1.291426 8 O -0.430736 9 O -0.763126 10 C 1.300441 11 O -0.419499 12 O -0.782305 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2533.1924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0088 Y= 0.4691 Z= 0.0011 Tot= 0.4692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9389 YY= -67.6771 ZZ= -67.4770 XY= 13.6631 XZ= 0.0024 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0921 YY= -2.6461 ZZ= -2.4460 XY= 13.6631 XZ= 0.0024 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1179 YYY= 2.2228 ZZZ= 0.0000 XYY= -0.0833 XXY= 2.6747 XXZ= 0.0287 XZZ= 0.0015 YZZ= 0.2390 YYZ= 0.0013 XYZ= -0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1958.4609 YYYY= -462.3221 ZZZZ= -60.7972 XXXY= 310.0902 XXXZ= 0.0676 YYYX= 18.3507 YYYZ= -0.0037 ZZZX= 0.0018 ZZZY= 0.0026 XXYY= -555.4602 XXZZ= -415.1235 YYZZ= -95.5409 XXYZ= -0.0016 YYXZ= 0.0045 ZZXY= -0.3306 N-N= 6.422881432332D+02 E-N=-2.708848439688D+03 KE= 6.039329118305D+02 Exact polarizability: 146.052 -1.827 97.690 0.000 -0.002 34.197 Approx polarizability: 211.748 -12.995 185.573 -0.001 -0.004 53.018 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007338 -0.000007502 0.000002792 2 6 -0.000384376 0.000044312 -0.000013472 3 6 0.000426694 -0.000052251 0.000017197 4 6 0.000027522 0.000126571 -0.000011558 5 6 -0.000444692 -0.000028864 -0.000018174 6 6 0.000432351 0.000030507 0.000017079 7 6 0.000091396 0.002868444 -0.000018945 8 8 -0.000819551 -0.001843249 0.000006927 9 8 0.000591288 -0.001644286 0.000008269 10 6 0.000077983 0.002658141 0.000022696 11 8 -0.000788765 -0.001720865 -0.000003195 12 8 0.000553757 -0.001598801 -0.000004484 13 1 0.000127213 0.000529306 -0.000001309 14 1 0.000090319 0.000047419 0.000008007 15 1 -0.000100502 0.000040171 -0.000007766 16 1 0.000102443 0.000540849 -0.000005121 17 1 0.000107984 0.000021707 0.000008064 18 1 -0.000083725 -0.000011609 -0.000007008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868444 RMS 0.000748556 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 642.2881432332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 642.2881432332 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) = -609.393718609 A.U. after 8 cycles Convg = 0.4441D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 **** Warning!!: The largest alpha MO coefficient is 0.10856049D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 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= 5.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 92.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20556 -19.20556 -19.14698 -19.14698 -10.33129 Alpha occ. eigenvalues -- -10.33128 -10.22320 -10.22319 -10.21358 -10.21357 Alpha occ. eigenvalues -- -10.21170 -10.21170 -1.11374 -1.11370 -1.02212 Alpha occ. eigenvalues -- -1.02209 -0.88051 -0.79509 -0.76754 -0.69892 Alpha occ. eigenvalues -- -0.63607 -0.63191 -0.58787 -0.54335 -0.52118 Alpha occ. eigenvalues -- -0.49017 -0.48677 -0.46864 -0.45876 -0.45434 Alpha occ. eigenvalues -- -0.44976 -0.44155 -0.42888 -0.40239 -0.38499 Alpha occ. eigenvalues -- -0.37959 -0.36068 -0.32920 -0.32613 -0.28732 Alpha occ. eigenvalues -- -0.28562 -0.27545 -0.27146 Alpha virt. eigenvalues -- -0.07807 -0.01949 0.00493 0.06496 0.07189 Alpha virt. eigenvalues -- 0.07994 0.10912 0.14086 0.16773 0.17055 Alpha virt. eigenvalues -- 0.18809 0.22798 0.23716 0.25743 0.26633 Alpha virt. eigenvalues -- 0.27846 0.28587 0.32828 0.32988 0.39398 Alpha virt. eigenvalues -- 0.42265 0.47700 0.49025 0.50965 0.51459 Alpha virt. eigenvalues -- 0.53351 0.53867 0.57012 0.57197 0.57738 Alpha virt. eigenvalues -- 0.58757 0.59477 0.60781 0.61878 0.63758 Alpha virt. eigenvalues -- 0.64605 0.68324 0.68782 0.70270 0.73542 Alpha virt. eigenvalues -- 0.74287 0.77634 0.78571 0.78911 0.80240 Alpha virt. eigenvalues -- 0.80880 0.82679 0.83260 0.86171 0.89343 Alpha virt. eigenvalues -- 0.89382 0.91235 0.92545 0.93935 0.96543 Alpha virt. eigenvalues -- 0.97648 0.99543 1.01580 1.02171 1.04719 Alpha virt. eigenvalues -- 1.06231 1.08874 1.12252 1.15008 1.21521 Alpha virt. eigenvalues -- 1.22611 1.24467 1.27986 1.29591 1.30585 Alpha virt. eigenvalues -- 1.32003 1.32385 1.35851 1.38324 1.39778 Alpha virt. eigenvalues -- 1.41943 1.42848 1.44640 1.46674 1.48789 Alpha virt. eigenvalues -- 1.54917 1.55684 1.65812 1.67793 1.68325 Alpha virt. eigenvalues -- 1.68709 1.75507 1.75641 1.76077 1.77153 Alpha virt. eigenvalues -- 1.80701 1.81729 1.84058 1.85822 1.86342 Alpha virt. eigenvalues -- 1.87565 1.90914 1.91355 1.92470 1.97187 Alpha virt. eigenvalues -- 1.98715 2.02268 2.02900 2.09052 2.12268 Alpha virt. eigenvalues -- 2.13022 2.13077 2.14203 2.21854 2.25351 Alpha virt. eigenvalues -- 2.28748 2.29621 2.30577 2.36886 2.37846 Alpha virt. eigenvalues -- 2.43257 2.47804 2.48535 2.49589 2.57223 Alpha virt. eigenvalues -- 2.59786 2.64010 2.64895 2.69605 2.71181 Alpha virt. eigenvalues -- 2.73415 2.75222 2.76710 2.84075 2.84741 Alpha virt. eigenvalues -- 2.93197 2.97304 3.05486 3.06983 3.10788 Alpha virt. eigenvalues -- 3.19165 3.43278 3.83545 3.86904 4.05587 Alpha virt. eigenvalues -- 4.08906 4.09584 4.18088 4.25702 4.29366 Alpha virt. eigenvalues -- 4.41601 4.42362 4.53752 4.72969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927518 0.513176 -0.024516 -0.027960 -0.016426 0.489661 2 C 0.513176 5.045008 0.446068 -0.016425 -0.045680 -0.065059 3 C -0.024516 0.446068 5.061970 0.489665 -0.065060 -0.043330 4 C -0.027960 -0.016425 0.489665 4.927512 0.513174 -0.024515 5 C -0.016426 -0.045680 -0.065060 0.513174 5.045009 0.446070 6 C 0.489661 -0.065059 -0.043330 -0.024515 0.446070 5.061975 7 C 0.298708 -0.046330 0.007909 0.000055 0.004967 -0.036066 8 O -0.090980 0.004424 -0.000054 -0.000001 0.000311 0.001212 9 O -0.092410 0.001932 0.000900 -0.000014 -0.000058 0.003950 10 C 0.000055 0.004967 -0.036066 0.298712 -0.046331 0.007909 11 O -0.000001 0.000311 0.001212 -0.090979 0.004424 -0.000054 12 O -0.000014 -0.000058 0.003950 -0.092409 0.001932 0.000900 13 H 0.011261 -0.000267 0.000001 0.000001 0.000008 -0.000516 14 H -0.039170 0.356840 -0.038839 0.003158 0.000417 0.005441 15 H 0.003263 -0.041135 0.358898 -0.033919 0.005290 0.000452 16 H 0.000001 0.000008 -0.000516 0.011261 -0.000267 0.000001 17 H 0.003157 0.000417 0.005441 -0.039170 0.356840 -0.038839 18 H -0.033920 0.005290 0.000452 0.003263 -0.041135 0.358897 7 8 9 10 11 12 1 C 0.298708 -0.090980 -0.092410 0.000055 -0.000001 -0.000014 2 C -0.046330 0.004424 0.001932 0.004967 0.000311 -0.000058 3 C 0.007909 -0.000054 0.000900 -0.036066 0.001212 0.003950 4 C 0.000055 -0.000001 -0.000014 0.298712 -0.090979 -0.092409 5 C 0.004967 0.000311 -0.000058 -0.046331 0.004424 0.001932 6 C -0.036066 0.001212 0.003950 0.007909 -0.000054 0.000900 7 C 4.401423 0.280656 0.573880 -0.000001 0.000000 0.000000 8 O 0.280656 8.249104 -0.094323 0.000000 0.000000 0.000000 9 O 0.573880 -0.094323 8.050113 0.000000 0.000000 0.000000 10 C -0.000001 0.000000 0.000000 4.401418 0.280649 0.573883 11 O 0.000000 0.000000 0.000000 0.280649 8.249120 -0.094321 12 O 0.000000 0.000000 0.000000 0.573883 -0.094321 8.050101 13 H -0.008986 0.220929 0.010635 0.000000 0.000000 0.000000 14 H -0.009733 0.000313 0.012878 -0.000111 -0.000002 0.000000 15 H -0.000138 0.000000 0.000001 -0.010265 0.008584 0.000092 16 H 0.000000 0.000000 0.000000 -0.008986 0.220927 0.010636 17 H -0.000111 -0.000002 0.000000 -0.009734 0.000313 0.012878 18 H -0.010265 0.008584 0.000092 -0.000138 0.000000 0.000001 13 14 15 16 17 18 1 C 0.011261 -0.039170 0.003263 0.000001 0.003157 -0.033920 2 C -0.000267 0.356840 -0.041135 0.000008 0.000417 0.005290 3 C 0.000001 -0.038839 0.358898 -0.000516 0.005441 0.000452 4 C 0.000001 0.003158 -0.033919 0.011261 -0.039170 0.003263 5 C 0.000008 0.000417 0.005290 -0.000267 0.356840 -0.041135 6 C -0.000516 0.005441 0.000452 0.000001 -0.038839 0.358897 7 C -0.008986 -0.009733 -0.000138 0.000000 -0.000111 -0.010265 8 O 0.220929 0.000313 0.000000 0.000000 -0.000002 0.008584 9 O 0.010635 0.012878 0.000001 0.000000 0.000000 0.000092 10 C 0.000000 -0.000111 -0.010265 -0.008986 -0.009734 -0.000138 11 O 0.000000 -0.000002 0.008584 0.220927 0.000313 0.000000 12 O 0.000000 0.000000 0.000092 0.010636 0.012878 0.000001 13 H 0.351814 -0.000029 0.000000 0.000000 0.000000 -0.000268 14 H -0.000029 0.540879 -0.004170 0.000000 0.000017 -0.000154 15 H 0.000000 -0.004170 0.544444 -0.000268 -0.000154 0.000016 16 H 0.000000 0.000000 -0.000268 0.351820 -0.000029 0.000000 17 H 0.000000 0.000017 -0.000154 -0.000029 0.540880 -0.004170 18 H -0.000268 -0.000154 0.000016 0.000000 -0.004170 0.544448 Mulliken atomic charges: 1 1 C 0.078596 2 C -0.163486 3 C -0.168086 4 C 0.078593 5 C -0.163485 6 C -0.168089 7 C 0.544034 8 O -0.580173 9 O -0.467576 10 C 0.544041 11 O -0.580183 12 O -0.467569 13 H 0.415417 14 H 0.172267 15 H 0.169011 16 H 0.415414 17 H 0.172266 18 H 0.169008 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078596 2 C 0.008780 3 C 0.000925 4 C 0.078593 5 C 0.008780 6 C 0.000919 7 C 0.544034 8 O -0.164756 9 O -0.467576 10 C 0.544041 11 O -0.164769 12 O -0.467569 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.174159 2 C -0.037611 3 C -0.020427 4 C -0.174163 5 C -0.037612 6 C -0.020429 7 C 1.295991 8 O -0.730057 9 O -0.772737 10 C 1.295998 11 O -0.730056 12 O -0.772736 13 H 0.304907 14 H 0.071118 15 H 0.062981 16 H 0.304899 17 H 0.071118 18 H 0.062978 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.174159 2 C 0.033507 3 C 0.042553 4 C -0.174163 5 C 0.033505 6 C 0.042548 7 C 1.295991 8 O -0.425151 9 O -0.772737 10 C 1.295998 11 O -0.425156 12 O -0.772736 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2533.1909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.1631 Tot= 0.1631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9392 YY= -67.6747 ZZ= -67.4771 XY= 13.6627 XZ= 0.0023 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0911 YY= -2.6444 ZZ= -2.4467 XY= 13.6627 XZ= 0.0023 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -0.0001 ZZZ= -0.1886 XYY= -0.0002 XXY= -0.0017 XXZ= -0.9297 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2355 XYZ= 0.0168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1958.4668 YYYY= -462.2935 ZZZZ= -60.7974 XXXY= 310.0862 XXXZ= 0.0657 YYYX= 18.3493 YYYZ= -0.0037 ZZZX= 0.0017 ZZZY= 0.0026 XXYY= -555.4531 XXZZ= -415.1239 YYZZ= -95.5397 XXYZ= -0.0016 YYXZ= 0.0041 ZZXY= -0.3309 N-N= 6.422881432332D+02 E-N=-2.708848651589D+03 KE= 6.039328978096D+02 Exact polarizability: 146.050 -1.829 97.687 0.000 -0.002 34.197 Approx polarizability: 211.749 -13.000 185.566 -0.001 -0.004 53.018 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012827 -0.000069857 -0.000052350 2 6 0.000031523 0.000036354 0.000155757 3 6 -0.000005377 -0.000040567 0.000198835 4 6 0.000014236 0.000066426 -0.000066393 5 6 -0.000034445 -0.000037028 0.000150582 6 6 0.000004725 0.000042175 0.000199200 7 6 0.000002686 0.000115863 -0.000607493 8 8 -0.000013769 -0.000058346 0.000715742 9 8 0.000024614 -0.000038327 0.000688672 10 6 -0.000003260 -0.000101436 -0.000567268 11 8 0.000018710 0.000047972 0.000706359 12 8 -0.000020392 0.000033430 0.000676498 13 1 0.000011348 -0.000003915 -0.000656869 14 1 -0.000005124 0.000001948 -0.000211368 15 1 -0.000012348 0.000014170 -0.000229370 16 1 -0.000017315 0.000006370 -0.000660615 17 1 0.000004777 -0.000000678 -0.000211150 18 1 0.000012239 -0.000014554 -0.000228769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715742 RMS 0.000268129 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. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 642.2881432332 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 642.2881432332 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) = -609.393720328 A.U. after 8 cycles Convg = 0.4485D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 **** Warning!!: The largest alpha MO coefficient is 0.10856060D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 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= 6.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 92.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20556 -19.20556 -19.14698 -19.14698 -10.33129 Alpha occ. eigenvalues -- -10.33128 -10.22320 -10.22319 -10.21358 -10.21357 Alpha occ. eigenvalues -- -10.21170 -10.21170 -1.11374 -1.11370 -1.02212 Alpha occ. eigenvalues -- -1.02209 -0.88051 -0.79509 -0.76754 -0.69892 Alpha occ. eigenvalues -- -0.63607 -0.63191 -0.58787 -0.54335 -0.52118 Alpha occ. eigenvalues -- -0.49017 -0.48677 -0.46864 -0.45876 -0.45434 Alpha occ. eigenvalues -- -0.44976 -0.44155 -0.42888 -0.40238 -0.38499 Alpha occ. eigenvalues -- -0.37959 -0.36068 -0.32920 -0.32613 -0.28732 Alpha occ. eigenvalues -- -0.28563 -0.27545 -0.27146 Alpha virt. eigenvalues -- -0.07807 -0.01949 0.00493 0.06496 0.07189 Alpha virt. eigenvalues -- 0.07994 0.10912 0.14086 0.16773 0.17055 Alpha virt. eigenvalues -- 0.18809 0.22798 0.23716 0.25743 0.26633 Alpha virt. eigenvalues -- 0.27846 0.28587 0.32828 0.32988 0.39398 Alpha virt. eigenvalues -- 0.42265 0.47700 0.49025 0.50964 0.51459 Alpha virt. eigenvalues -- 0.53351 0.53867 0.57012 0.57197 0.57738 Alpha virt. eigenvalues -- 0.58757 0.59477 0.60781 0.61878 0.63758 Alpha virt. eigenvalues -- 0.64605 0.68324 0.68782 0.70270 0.73542 Alpha virt. eigenvalues -- 0.74287 0.77634 0.78571 0.78911 0.80240 Alpha virt. eigenvalues -- 0.80880 0.82679 0.83260 0.86171 0.89343 Alpha virt. eigenvalues -- 0.89382 0.91235 0.92545 0.93935 0.96543 Alpha virt. eigenvalues -- 0.97648 0.99543 1.01581 1.02170 1.04719 Alpha virt. eigenvalues -- 1.06231 1.08874 1.12252 1.15008 1.21521 Alpha virt. eigenvalues -- 1.22611 1.24467 1.27986 1.29591 1.30585 Alpha virt. eigenvalues -- 1.32003 1.32385 1.35851 1.38324 1.39778 Alpha virt. eigenvalues -- 1.41943 1.42847 1.44641 1.46674 1.48789 Alpha virt. eigenvalues -- 1.54917 1.55684 1.65812 1.67793 1.68325 Alpha virt. eigenvalues -- 1.68709 1.75507 1.75641 1.76077 1.77153 Alpha virt. eigenvalues -- 1.80701 1.81729 1.84058 1.85822 1.86342 Alpha virt. eigenvalues -- 1.87565 1.90914 1.91355 1.92470 1.97187 Alpha virt. eigenvalues -- 1.98715 2.02268 2.02900 2.09052 2.12268 Alpha virt. eigenvalues -- 2.13022 2.13077 2.14203 2.21854 2.25351 Alpha virt. eigenvalues -- 2.28748 2.29621 2.30577 2.36886 2.37846 Alpha virt. eigenvalues -- 2.43257 2.47804 2.48535 2.49589 2.57223 Alpha virt. eigenvalues -- 2.59786 2.64010 2.64895 2.69605 2.71181 Alpha virt. eigenvalues -- 2.73415 2.75222 2.76710 2.84075 2.84741 Alpha virt. eigenvalues -- 2.93197 2.97304 3.05486 3.06983 3.10788 Alpha virt. eigenvalues -- 3.19165 3.43278 3.83545 3.86904 4.05587 Alpha virt. eigenvalues -- 4.08906 4.09584 4.18087 4.25702 4.29366 Alpha virt. eigenvalues -- 4.41601 4.42362 4.53752 4.72969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.927515 0.513178 -0.024514 -0.027960 -0.016427 0.489660 2 C 0.513178 5.045000 0.446068 -0.016427 -0.045679 -0.065059 3 C -0.024514 0.446068 5.061983 0.489661 -0.065060 -0.043331 4 C -0.027960 -0.016427 0.489661 4.927513 0.513176 -0.024514 5 C -0.016427 -0.045679 -0.065060 0.513176 5.044999 0.446069 6 C 0.489660 -0.065059 -0.043331 -0.024514 0.446069 5.061983 7 C 0.298710 -0.046331 0.007909 0.000055 0.004967 -0.036066 8 O -0.090980 0.004424 -0.000054 -0.000001 0.000311 0.001213 9 O -0.092410 0.001932 0.000900 -0.000014 -0.000058 0.003950 10 C 0.000055 0.004967 -0.036065 0.298711 -0.046331 0.007909 11 O -0.000001 0.000311 0.001212 -0.090980 0.004424 -0.000054 12 O -0.000014 -0.000058 0.003950 -0.092410 0.001932 0.000900 13 H 0.011261 -0.000267 0.000001 0.000001 0.000008 -0.000516 14 H -0.039171 0.356840 -0.038840 0.003158 0.000417 0.005442 15 H 0.003263 -0.041134 0.358897 -0.033918 0.005290 0.000452 16 H 0.000001 0.000008 -0.000516 0.011261 -0.000267 0.000001 17 H 0.003158 0.000417 0.005441 -0.039171 0.356841 -0.038840 18 H -0.033919 0.005290 0.000452 0.003263 -0.041134 0.358897 7 8 9 10 11 12 1 C 0.298710 -0.090980 -0.092410 0.000055 -0.000001 -0.000014 2 C -0.046331 0.004424 0.001932 0.004967 0.000311 -0.000058 3 C 0.007909 -0.000054 0.000900 -0.036065 0.001212 0.003950 4 C 0.000055 -0.000001 -0.000014 0.298711 -0.090980 -0.092410 5 C 0.004967 0.000311 -0.000058 -0.046331 0.004424 0.001932 6 C -0.036066 0.001213 0.003950 0.007909 -0.000054 0.000900 7 C 4.401416 0.280658 0.573880 -0.000001 0.000000 0.000000 8 O 0.280658 8.249100 -0.094323 0.000000 0.000000 0.000000 9 O 0.573880 -0.094323 8.050117 0.000000 0.000000 0.000000 10 C -0.000001 0.000000 0.000000 4.401421 0.280652 0.573881 11 O 0.000000 0.000000 0.000000 0.280652 8.249111 -0.094322 12 O 0.000000 0.000000 0.000000 0.573881 -0.094322 8.050109 13 H -0.008986 0.220929 0.010635 0.000000 0.000000 0.000000 14 H -0.009734 0.000313 0.012878 -0.000111 -0.000002 0.000000 15 H -0.000138 0.000000 0.000001 -0.010265 0.008584 0.000092 16 H 0.000000 0.000000 0.000000 -0.008986 0.220928 0.010635 17 H -0.000111 -0.000002 0.000000 -0.009734 0.000313 0.012878 18 H -0.010265 0.008584 0.000092 -0.000138 0.000000 0.000001 13 14 15 16 17 18 1 C 0.011261 -0.039171 0.003263 0.000001 0.003158 -0.033919 2 C -0.000267 0.356840 -0.041134 0.000008 0.000417 0.005290 3 C 0.000001 -0.038840 0.358897 -0.000516 0.005441 0.000452 4 C 0.000001 0.003158 -0.033918 0.011261 -0.039171 0.003263 5 C 0.000008 0.000417 0.005290 -0.000267 0.356841 -0.041134 6 C -0.000516 0.005442 0.000452 0.000001 -0.038840 0.358897 7 C -0.008986 -0.009734 -0.000138 0.000000 -0.000111 -0.010265 8 O 0.220929 0.000313 0.000000 0.000000 -0.000002 0.008584 9 O 0.010635 0.012878 0.000001 0.000000 0.000000 0.000092 10 C 0.000000 -0.000111 -0.010265 -0.008986 -0.009734 -0.000138 11 O 0.000000 -0.000002 0.008584 0.220928 0.000313 0.000000 12 O 0.000000 0.000000 0.000092 0.010635 0.012878 0.000001 13 H 0.351814 -0.000029 0.000000 0.000000 0.000000 -0.000268 14 H -0.000029 0.540886 -0.004170 0.000000 0.000017 -0.000154 15 H 0.000000 -0.004170 0.544441 -0.000268 -0.000154 0.000016 16 H 0.000000 0.000000 -0.000268 0.351816 -0.000029 0.000000 17 H 0.000000 0.000017 -0.000154 -0.000029 0.540884 -0.004170 18 H -0.000268 -0.000154 0.000016 0.000000 -0.004170 0.544441 Mulliken atomic charges: 1 1 C 0.078597 2 C -0.163480 3 C -0.168094 4 C 0.078596 5 C -0.163478 6 C -0.168096 7 C 0.544037 8 O -0.580172 9 O -0.467580 10 C 0.544036 11 O -0.580178 12 O -0.467574 13 H 0.415418 14 H 0.172261 15 H 0.169013 16 H 0.415417 17 H 0.172263 18 H 0.169014 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078597 2 C 0.008781 3 C 0.000919 4 C 0.078596 5 C 0.008785 6 C 0.000918 7 C 0.544037 8 O -0.164754 9 O -0.467580 10 C 0.544036 11 O -0.164761 12 O -0.467574 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.174159 2 C -0.037608 3 C -0.020432 4 C -0.174163 5 C -0.037607 6 C -0.020433 7 C 1.295994 8 O -0.730056 9 O -0.772742 10 C 1.295999 11 O -0.730053 12 O -0.772745 13 H 0.304908 14 H 0.071115 15 H 0.062982 16 H 0.304904 17 H 0.071116 18 H 0.062981 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.174159 2 C 0.033507 3 C 0.042550 4 C -0.174163 5 C 0.033509 6 C 0.042548 7 C 1.295994 8 O -0.425149 9 O -0.772742 10 C 1.295999 11 O -0.425150 12 O -0.772745 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2533.1909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.1654 Tot= 0.1654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.9391 YY= -67.6747 ZZ= -67.4771 XY= 13.6630 XZ= 0.0023 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0912 YY= -2.6444 ZZ= -2.4468 XY= 13.6630 XZ= 0.0023 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0003 ZZZ= 0.1886 XYY= -0.0002 XXY= -0.0014 XXZ= 0.9869 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.2382 XYZ= -0.0293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1958.4641 YYYY= -462.2936 ZZZZ= -60.7974 XXXY= 310.0905 XXXZ= 0.0657 YYYX= 18.3503 YYYZ= -0.0037 ZZZX= 0.0017 ZZZY= 0.0026 XXYY= -555.4531 XXZZ= -415.1239 YYZZ= -95.5397 XXYZ= -0.0016 YYXZ= 0.0041 ZZXY= -0.3305 N-N= 6.422881432332D+02 E-N=-2.708848656608D+03 KE= 6.039328968047D+02 Exact polarizability: 146.050 -1.829 97.687 0.000 -0.002 34.197 Approx polarizability: 211.748 -13.000 185.566 -0.001 -0.004 53.018 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012815 -0.000069876 0.000057712 2 6 0.000031597 0.000036302 -0.000182249 3 6 -0.000005422 -0.000040595 -0.000164884 4 6 0.000014233 0.000066241 0.000043669 5 6 -0.000034411 -0.000037025 -0.000187425 6 6 0.000004627 0.000042138 -0.000164522 7 6 0.000002653 0.000114967 0.000570427 8 8 -0.000013447 -0.000057860 -0.000702190 9 8 0.000024398 -0.000037973 -0.000672620 10 6 -0.000003136 -0.000099018 0.000610661 11 8 0.000017998 0.000046758 -0.000711593 12 8 -0.000019883 0.000032358 -0.000684777 13 1 0.000011300 -0.000003878 0.000654209 14 1 -0.000005139 0.000001987 0.000227211 15 1 -0.000012312 0.000014233 0.000213946 16 1 -0.000017254 0.000006364 0.000650451 17 1 0.000004752 -0.000000622 0.000227430 18 1 0.000012261 -0.000014502 0.000214545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711593 RMS 0.000266837 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.6182881269D-03 Isotropic polarizability= 92.66 Bohr**3. 1 2 3 1 0.146079D+03 2 -0.182903D+01 0.976891D+02 3 0.294832D-03 -0.201256D-02 0.341967D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 8.8232888460D-08 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 5.4956962676D-03 Max difference in off-diagonal hyperpolarizabilities= 4.4155743572D-05 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.412911D-02 K= 2 block: 1 2 1 -0.413395D-02 2 -0.427281D-03 -0.733292D-03 K= 3 block: 1 2 3 1 0.213728D-01 2 -0.869470D-03 -0.571804D-02 3 -0.231917D-04 -0.109943D-03 0.195895D-02 Full mass-weighted force constant matrix: Low frequencies --- -3.0655 -0.0008 -0.0007 0.0005 9.7634 17.5956 Low frequencies --- 55.5331 79.0654 79.7840 Diagonal vibrational polarizability: 28.7379322 12.1688855 46.6135390 Diagonal vibrational hyperpolarizability: -0.0008039 -0.0022276 0.4004739 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 -- 55.5331 79.0654 79.7646 Red. masses -- 11.6675 7.2803 5.8150 Frc consts -- 0.0212 0.0268 0.0218 IR Inten -- 2.9410 0.0539 0.0000 Raman Activ -- 0.0000 0.0000 1.5023 Depolar (P) -- 0.7120 0.7500 0.7500 Depolar (U) -- 0.8318 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 -0.21 3 6 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 -0.22 4 6 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 0.21 6 6 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 0.22 7 6 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.02 8 8 0.00 0.00 0.45 0.00 0.00 -0.18 0.00 0.00 -0.22 9 8 0.00 0.00 -0.39 0.00 0.00 -0.25 0.00 0.00 0.21 10 6 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.02 11 8 0.00 0.00 0.44 0.00 0.00 -0.18 0.00 0.00 0.22 12 8 0.00 0.00 -0.39 0.00 0.00 -0.25 0.00 0.00 -0.21 13 1 0.00 0.00 0.37 0.00 0.00 -0.39 0.00 0.00 -0.16 14 1 0.00 0.00 -0.06 0.00 0.00 0.21 0.00 0.00 -0.37 15 1 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.39 16 1 0.00 0.00 0.37 0.00 0.00 -0.39 0.00 0.00 0.16 17 1 0.00 0.00 -0.07 0.00 0.00 0.21 0.00 0.00 0.37 18 1 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.39 4 5 6 A A A Frequencies -- 149.6327 235.2197 249.9965 Red. masses -- 8.0569 5.6072 6.0557 Frc consts -- 0.1063 0.1828 0.2230 IR Inten -- 2.5484 0.0000 0.0000 Raman Activ -- 0.0000 0.8196 0.6905 Depolar (P) -- 0.7496 0.7500 0.7500 Depolar (U) -- 0.8569 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.00 0.00 0.00 0.32 0.01 0.18 0.00 2 6 -0.01 0.18 0.00 0.00 0.00 0.18 0.13 0.11 0.00 3 6 0.01 0.18 0.00 0.00 0.00 -0.18 0.12 -0.10 0.00 4 6 0.00 0.17 0.00 0.00 0.00 -0.32 -0.01 -0.18 0.00 5 6 -0.01 0.18 0.00 0.00 0.00 -0.18 -0.13 -0.11 0.00 6 6 0.01 0.18 0.00 0.00 0.00 0.18 -0.12 0.10 0.00 7 6 -0.01 -0.05 0.00 0.00 0.00 0.10 0.02 0.09 0.00 8 8 0.23 -0.18 0.00 0.00 0.00 -0.08 0.25 -0.04 0.00 9 8 -0.23 -0.18 0.00 0.00 0.00 -0.12 -0.18 -0.03 0.00 10 6 -0.01 -0.05 0.00 0.00 0.00 -0.10 -0.02 -0.09 0.00 11 8 0.23 -0.18 0.00 0.00 0.00 0.08 -0.25 0.04 0.00 12 8 -0.23 -0.18 0.00 0.00 0.00 0.12 0.18 0.03 0.00 13 1 0.19 -0.37 0.00 0.00 0.00 -0.38 0.22 -0.25 0.00 14 1 -0.01 0.18 0.00 0.00 0.00 0.27 0.26 0.18 0.00 15 1 0.01 0.18 0.00 0.00 0.00 -0.28 0.25 -0.19 0.00 16 1 0.19 -0.37 0.00 0.00 0.00 0.38 -0.22 0.25 0.00 17 1 -0.01 0.18 0.00 0.00 0.00 -0.27 -0.26 -0.18 0.00 18 1 0.01 0.18 0.00 0.00 0.00 0.28 -0.25 0.19 0.00 7 8 9 A A A Frequencies -- 292.1420 417.8202 449.9618 Red. masses -- 11.3620 2.9562 3.0925 Frc consts -- 0.5713 0.3041 0.3689 IR Inten -- 0.0000 1.4888 22.4525 Raman Activ -- 4.0597 0.0000 0.0000 Depolar (P) -- 0.2895 0.5892 0.7495 Depolar (U) -- 0.4490 0.7415 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.23 2 6 0.00 0.03 0.00 0.00 0.00 0.20 0.00 0.00 -0.12 3 6 -0.05 0.09 0.00 0.00 0.00 -0.22 0.00 0.00 -0.08 4 6 -0.17 0.04 0.00 0.00 0.00 0.02 0.00 0.00 0.23 5 6 0.00 -0.03 0.00 0.00 0.00 0.20 0.00 0.00 -0.12 6 6 0.05 -0.09 0.00 0.00 0.00 -0.22 0.00 0.00 -0.08 7 6 0.28 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.14 8 8 0.32 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 8 0.39 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 10 6 -0.28 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.14 11 8 -0.32 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 12 8 -0.39 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 13 1 0.30 -0.08 0.00 0.00 0.00 -0.09 0.00 0.00 -0.42 14 1 -0.13 -0.05 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 15 1 0.01 0.05 0.00 0.00 0.00 -0.49 0.00 0.00 -0.29 16 1 -0.30 0.08 0.00 0.00 0.00 -0.09 0.00 0.00 -0.42 17 1 0.13 0.05 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 18 1 -0.01 -0.05 0.00 0.00 0.00 -0.49 0.00 0.00 -0.29 10 11 12 A A A Frequencies -- 463.2893 502.1090 526.8748 Red. masses -- 7.2902 8.5467 5.5069 Frc consts -- 0.9219 1.2695 0.9007 IR Inten -- 27.1573 31.1780 0.0000 Raman Activ -- 0.0000 0.0000 0.6273 Depolar (P) -- 0.7388 0.7461 0.4438 Depolar (U) -- 0.8498 0.8546 0.6147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 0.00 0.11 -0.05 0.00 -0.04 -0.15 0.00 2 6 -0.11 -0.15 0.00 0.22 -0.12 0.00 -0.12 -0.14 0.00 3 6 -0.13 -0.15 0.00 0.21 -0.10 0.00 -0.11 0.11 0.00 4 6 -0.08 -0.09 0.00 0.11 -0.05 0.00 0.04 0.15 0.00 5 6 -0.11 -0.15 0.00 0.22 -0.12 0.00 0.12 0.14 0.00 6 6 -0.13 -0.15 0.00 0.21 -0.10 0.00 0.11 -0.11 0.00 7 6 -0.01 0.17 0.00 -0.05 0.12 0.00 -0.05 0.15 0.00 8 8 0.31 0.06 0.00 -0.05 0.15 0.00 0.17 0.09 0.00 9 8 -0.06 0.15 0.00 -0.35 -0.04 0.00 -0.15 0.11 0.00 10 6 -0.01 0.17 0.00 -0.05 0.12 0.00 0.05 -0.15 0.00 11 8 0.31 0.06 0.00 -0.05 0.15 0.00 -0.17 -0.09 0.00 12 8 -0.06 0.15 0.00 -0.35 -0.04 0.00 0.15 -0.11 0.00 13 1 0.24 -0.35 0.00 -0.03 0.24 0.00 0.12 -0.20 0.00 14 1 -0.13 -0.16 0.00 0.27 -0.08 0.00 -0.27 -0.22 0.00 15 1 -0.14 -0.14 0.00 0.24 -0.12 0.00 -0.31 0.23 0.00 16 1 0.24 -0.35 0.00 -0.03 0.24 0.00 -0.12 0.20 0.00 17 1 -0.13 -0.16 0.00 0.27 -0.08 0.00 0.27 0.22 0.00 18 1 -0.14 -0.14 0.00 0.24 -0.12 0.00 0.31 -0.23 0.00 13 14 15 A A A Frequencies -- 598.5988 626.7481 643.3830 Red. masses -- 1.3460 1.2343 4.5506 Frc consts -- 0.2842 0.2857 1.1098 IR Inten -- 0.0001 131.8210 0.0000 Raman Activ -- 16.5332 0.0000 2.2911 Depolar (P) -- 0.7500 0.7254 0.5803 Depolar (U) -- 0.8571 0.8408 0.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.08 0.15 -0.02 0.00 2 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.08 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.01 -0.01 0.13 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 0.02 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.06 0.00 0.00 -0.01 0.01 -0.13 0.00 7 6 0.00 0.00 -0.08 0.00 0.00 -0.04 0.15 0.00 0.00 8 8 0.00 0.00 -0.03 0.00 0.00 -0.04 -0.02 0.17 0.00 9 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.12 -0.16 0.00 10 6 0.00 0.00 0.08 0.00 0.00 -0.04 -0.15 0.00 0.00 11 8 0.00 0.00 0.03 0.00 0.00 -0.04 0.02 -0.17 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.12 0.16 0.00 13 1 0.00 0.00 0.68 0.00 0.00 0.67 0.05 0.57 0.00 14 1 0.00 0.00 0.09 0.00 0.00 -0.14 -0.16 -0.01 0.00 15 1 0.00 0.00 -0.10 0.00 0.00 -0.16 0.08 0.07 0.00 16 1 0.00 0.00 -0.68 0.00 0.00 0.67 -0.05 -0.57 0.00 17 1 0.00 0.00 -0.09 0.00 0.00 -0.14 0.16 0.01 0.00 18 1 0.00 0.00 0.10 0.00 0.00 -0.16 -0.08 -0.07 0.00 16 17 18 A A A Frequencies -- 646.9383 708.4971 719.3655 Red. masses -- 7.0968 3.0582 3.8276 Frc consts -- 1.7500 0.9045 1.1670 IR Inten -- 0.0000 0.0001 110.0755 Raman Activ -- 8.0629 2.2773 0.0000 Depolar (P) -- 0.7498 0.7500 0.7424 Depolar (U) -- 0.8570 0.8571 0.8522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 0.00 0.00 0.00 -0.14 0.02 0.00 0.00 2 6 0.28 -0.23 0.00 0.00 0.00 0.13 -0.10 0.01 0.00 3 6 0.29 0.21 0.00 0.00 0.00 -0.14 -0.10 -0.02 0.00 4 6 0.01 0.13 0.00 0.00 0.00 0.14 0.02 0.00 0.00 5 6 -0.28 0.23 0.00 0.00 0.00 -0.13 -0.10 0.01 0.00 6 6 -0.29 -0.21 0.00 0.00 0.00 0.14 -0.10 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.16 0.18 -0.03 0.00 8 8 -0.01 -0.03 0.00 0.00 0.00 0.07 0.03 0.16 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.06 -0.02 -0.17 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.16 0.18 -0.03 0.00 11 8 0.01 0.03 0.00 0.00 0.00 -0.07 0.03 0.16 0.00 12 8 0.00 0.01 0.00 0.00 0.00 -0.06 -0.02 -0.17 0.00 13 1 -0.01 -0.03 0.00 0.00 0.00 -0.53 0.11 0.57 0.00 14 1 0.18 -0.29 0.00 0.00 0.00 0.27 -0.16 -0.02 0.00 15 1 0.18 0.28 0.00 0.00 0.00 -0.24 -0.16 0.02 0.00 16 1 0.01 0.03 0.00 0.00 0.00 0.53 0.11 0.57 0.00 17 1 -0.18 0.29 0.00 0.00 0.00 -0.27 -0.16 -0.02 0.00 18 1 -0.18 -0.28 0.00 0.00 0.00 0.24 -0.16 0.02 0.00 19 20 21 A A A Frequencies -- 745.4045 804.8220 820.4954 Red. masses -- 2.7546 6.1439 5.4550 Frc consts -- 0.9018 2.3447 2.1637 IR Inten -- 167.1776 0.0000 0.0000 Raman Activ -- 0.0000 1.2631 31.0068 Depolar (P) -- 0.5902 0.7500 0.1060 Depolar (U) -- 0.7423 0.8571 0.1917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.29 0.12 0.00 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.07 -0.03 0.26 0.00 3 6 0.00 0.00 0.05 0.00 0.00 -0.07 0.03 0.26 0.00 4 6 0.00 0.00 0.06 0.00 0.00 0.29 -0.12 0.00 0.00 5 6 0.00 0.00 0.03 0.00 0.00 -0.07 0.03 -0.26 0.00 6 6 0.00 0.00 0.05 0.00 0.00 0.07 -0.03 -0.26 0.00 7 6 0.00 0.00 -0.24 0.00 0.00 0.34 -0.09 0.05 0.00 8 8 0.00 0.00 0.08 0.00 0.00 -0.08 -0.05 -0.12 0.00 9 8 0.00 0.00 0.08 0.00 0.00 -0.09 -0.03 0.12 0.00 10 6 0.00 0.00 -0.24 0.00 0.00 -0.34 0.09 -0.05 0.00 11 8 0.00 0.00 0.08 0.00 0.00 0.08 0.05 0.12 0.00 12 8 0.00 0.00 0.08 0.00 0.00 0.09 0.03 -0.12 0.00 13 1 0.00 0.00 -0.33 0.00 0.00 0.17 -0.10 -0.37 0.00 14 1 0.00 0.00 -0.40 0.00 0.00 0.36 -0.25 0.14 0.00 15 1 0.00 0.00 -0.40 0.00 0.00 -0.34 0.24 0.14 0.00 16 1 0.00 0.00 -0.33 0.00 0.00 -0.17 0.10 0.37 0.00 17 1 0.00 0.00 -0.40 0.00 0.00 -0.36 0.25 -0.14 0.00 18 1 0.00 0.00 -0.40 0.00 0.00 0.34 -0.24 -0.14 0.00 22 23 24 A A A Frequencies -- 873.2658 895.0621 996.6896 Red. masses -- 1.2445 1.8921 1.3509 Frc consts -- 0.5592 0.8931 0.7907 IR Inten -- 0.0000 10.9776 0.2410 Raman Activ -- 4.4025 0.0000 0.0000 Depolar (P) -- 0.7500 0.0719 0.3134 Depolar (U) -- 0.8571 0.1341 0.4772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.09 3 6 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 0.08 4 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.01 5 6 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.09 6 6 0.00 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 0.08 7 6 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.47 0.00 0.00 -0.43 0.00 0.00 0.53 15 1 0.00 0.00 -0.52 0.00 0.00 -0.53 0.00 0.00 -0.45 16 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 17 1 0.00 0.00 0.47 0.00 0.00 -0.43 0.00 0.00 0.53 18 1 0.00 0.00 0.52 0.00 0.00 -0.53 0.00 0.00 -0.45 25 26 27 A A A Frequencies -- 1006.2342 1039.3603 1120.3223 Red. masses -- 1.3139 3.2238 2.6743 Frc consts -- 0.7838 2.0518 1.9776 IR Inten -- 0.0000 23.8131 247.6119 Raman Activ -- 2.9270 0.0000 0.0002 Depolar (P) -- 0.7500 0.5644 0.1037 Depolar (U) -- 0.8571 0.7216 0.1879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.06 0.00 0.00 -0.12 -0.05 0.00 2 6 0.00 0.00 0.08 -0.03 0.21 0.00 -0.03 0.05 0.00 3 6 0.00 0.00 -0.08 -0.05 -0.22 0.00 0.08 0.03 0.00 4 6 0.00 0.00 0.03 0.06 0.00 0.00 -0.13 -0.05 0.00 5 6 0.00 0.00 -0.08 -0.03 0.21 0.00 -0.03 0.05 0.00 6 6 0.00 0.00 0.08 -0.05 -0.22 0.00 0.08 0.03 0.00 7 6 0.00 0.00 0.02 0.02 0.02 0.00 -0.10 -0.09 0.00 8 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.05 0.12 0.00 9 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.04 -0.05 0.00 10 6 0.00 0.00 -0.02 0.02 0.02 0.00 -0.10 -0.09 0.00 11 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.05 0.12 0.00 12 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.04 -0.05 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.19 0.00 14 1 0.00 0.00 -0.52 0.27 0.38 0.00 -0.06 0.03 0.00 15 1 0.00 0.00 0.47 0.20 -0.38 0.00 0.57 -0.27 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.19 0.00 17 1 0.00 0.00 0.52 0.27 0.38 0.00 -0.06 0.03 0.00 18 1 0.00 0.00 -0.47 0.20 -0.38 0.00 0.57 -0.27 0.00 28 29 30 A A A Frequencies -- 1122.0234 1144.3796 1201.1573 Red. masses -- 8.2670 1.5415 1.2779 Frc consts -- 6.1320 1.1894 1.0863 IR Inten -- 0.0057 13.1585 0.0001 Raman Activ -- 8.0850 0.0000 50.8844 Depolar (P) -- 0.1050 0.1544 0.1805 Depolar (U) -- 0.1900 0.2675 0.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.01 0.00 -0.08 0.03 0.00 0.05 -0.01 0.00 2 6 0.10 -0.16 0.00 0.08 -0.03 0.00 -0.02 -0.03 0.00 3 6 -0.14 -0.13 0.00 -0.05 -0.01 0.00 0.03 -0.04 0.00 4 6 -0.33 -0.01 0.00 -0.08 0.03 0.00 -0.05 0.01 0.00 5 6 -0.10 0.16 0.00 0.08 -0.03 0.00 0.02 0.03 0.00 6 6 0.14 0.13 0.00 -0.05 -0.01 0.00 -0.03 0.04 0.00 7 6 0.14 0.16 0.00 -0.03 -0.03 0.00 -0.04 -0.03 0.00 8 8 -0.10 -0.21 0.00 0.02 0.04 0.00 0.00 0.05 0.00 9 8 -0.09 0.10 0.00 0.02 -0.03 0.00 0.01 -0.02 0.00 10 6 -0.14 -0.16 0.00 -0.03 -0.03 0.00 0.04 0.03 0.00 11 8 0.10 0.21 0.00 0.02 0.04 0.00 0.00 -0.05 0.00 12 8 0.09 -0.10 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 13 1 -0.03 0.21 0.00 0.01 -0.02 0.00 -0.06 -0.31 0.00 14 1 -0.10 -0.30 0.00 0.58 0.25 0.00 -0.37 -0.23 0.00 15 1 -0.03 -0.23 0.00 -0.26 0.11 0.00 0.37 -0.25 0.00 16 1 0.03 -0.20 0.00 0.01 -0.02 0.00 0.06 0.31 0.00 17 1 0.10 0.30 0.00 0.58 0.25 0.00 0.37 0.23 0.00 18 1 0.02 0.23 0.00 -0.26 0.11 0.00 -0.37 0.25 0.00 31 32 33 A A A Frequencies -- 1212.4905 1229.7376 1342.1422 Red. masses -- 1.7604 1.6646 1.2913 Frc consts -- 1.5248 1.4832 1.3705 IR Inten -- 523.2779 0.0001 0.0000 Raman Activ -- 0.0000 37.1143 0.9676 Depolar (P) -- 0.3609 0.3060 0.4514 Depolar (U) -- 0.5304 0.4687 0.6220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.00 0.10 -0.02 0.00 0.01 0.10 0.00 2 6 0.00 -0.03 0.00 0.07 0.00 0.00 0.04 0.02 0.00 3 6 0.03 0.02 0.00 -0.07 -0.01 0.00 0.03 -0.02 0.00 4 6 -0.13 0.02 0.00 -0.10 0.02 0.00 -0.01 -0.10 0.00 5 6 0.00 -0.03 0.00 -0.07 0.00 0.00 -0.04 -0.02 0.00 6 6 0.03 0.02 0.00 0.07 0.01 0.00 -0.03 0.02 0.00 7 6 0.05 0.03 0.00 -0.04 -0.02 0.00 -0.01 -0.01 0.00 8 8 0.01 -0.09 0.00 -0.01 0.07 0.00 0.00 0.01 0.00 9 8 -0.01 0.03 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 10 6 0.05 0.03 0.00 0.04 0.02 0.00 0.01 0.01 0.00 11 8 0.01 -0.09 0.00 0.01 -0.07 0.00 0.00 -0.01 0.00 12 8 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 13 1 0.12 0.57 0.00 -0.10 -0.49 0.00 -0.01 -0.05 0.00 14 1 0.11 0.03 0.00 0.36 0.16 0.00 -0.40 -0.23 0.00 15 1 0.30 -0.15 0.00 -0.24 0.09 0.00 -0.44 0.27 0.00 16 1 0.12 0.57 0.00 0.10 0.49 0.00 0.01 0.05 0.00 17 1 0.11 0.03 0.00 -0.36 -0.16 0.00 0.40 0.23 0.00 18 1 0.30 -0.15 0.00 0.24 -0.09 0.00 0.44 -0.27 0.00 34 35 36 A A A Frequencies -- 1367.9234 1391.6587 1401.4606 Red. masses -- 8.9639 2.4651 3.2046 Frc consts -- 9.8826 2.8129 3.7084 IR Inten -- 7.2818 242.4114 0.0001 Raman Activ -- 0.0000 0.0000 37.4670 Depolar (P) -- 0.3850 0.3316 0.2670 Depolar (U) -- 0.5560 0.4980 0.4214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.41 0.00 -0.07 -0.02 0.00 -0.11 0.01 0.00 2 6 -0.24 -0.19 0.00 0.03 -0.02 0.00 -0.06 0.00 0.00 3 6 0.23 -0.18 0.00 -0.05 0.05 0.00 0.04 0.01 0.00 4 6 -0.02 0.41 0.00 -0.07 -0.02 0.00 0.11 -0.01 0.00 5 6 -0.24 -0.19 0.00 0.03 -0.02 0.00 0.06 0.00 0.00 6 6 0.23 -0.18 0.00 -0.05 0.05 0.00 -0.04 -0.01 0.00 7 6 0.03 0.03 0.00 0.17 0.13 0.00 0.21 0.16 0.00 8 8 -0.04 0.02 0.00 -0.07 0.00 0.00 -0.08 -0.01 0.00 9 8 0.04 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 10 6 0.03 0.03 0.00 0.17 0.13 0.00 -0.21 -0.16 0.00 11 8 -0.04 0.02 0.00 -0.07 0.00 0.00 0.08 0.01 0.00 12 8 0.04 -0.06 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 13 1 -0.10 -0.34 0.00 -0.14 -0.56 0.00 -0.16 -0.61 0.00 14 1 0.11 0.01 0.00 0.09 0.01 0.00 0.00 0.04 0.00 15 1 -0.02 -0.02 0.00 0.27 -0.15 0.00 -0.02 0.05 0.00 16 1 -0.10 -0.34 0.00 -0.14 -0.56 0.00 0.16 0.61 0.00 17 1 0.11 0.01 0.00 0.09 0.01 0.00 0.00 -0.04 0.00 18 1 -0.02 -0.02 0.00 0.27 -0.15 0.00 0.02 -0.05 0.00 37 38 39 A A A Frequencies -- 1451.4771 1553.6885 1625.6617 Red. masses -- 3.0820 2.5093 7.2254 Frc consts -- 3.8256 3.5688 11.2505 IR Inten -- 57.7550 18.0952 0.0000 Raman Activ -- 0.0000 0.0000 2.0893 Depolar (P) -- 0.4229 0.6679 0.1879 Depolar (U) -- 0.5944 0.8009 0.3164 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 0.00 -0.16 -0.01 0.00 0.00 0.38 0.00 2 6 0.17 -0.03 0.00 0.09 0.10 0.00 -0.08 -0.22 0.00 3 6 -0.16 -0.05 0.00 0.10 -0.10 0.00 -0.13 0.24 0.00 4 6 0.01 0.17 0.00 -0.16 -0.01 0.00 0.00 -0.38 0.00 5 6 0.17 -0.03 0.00 0.09 0.10 0.00 0.08 0.22 0.00 6 6 -0.16 -0.05 0.00 0.10 -0.10 0.00 0.13 -0.24 0.00 7 6 -0.05 -0.03 0.00 0.04 0.03 0.00 -0.06 0.01 0.00 8 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.04 0.00 10 6 -0.05 -0.03 0.00 0.04 0.03 0.00 0.06 -0.01 0.00 11 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.04 0.04 0.00 13 1 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.02 0.00 14 1 -0.35 -0.35 0.00 -0.41 -0.17 0.00 0.29 -0.03 0.00 15 1 0.24 -0.32 0.00 -0.43 0.21 0.00 0.36 -0.04 0.00 16 1 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 17 1 -0.35 -0.35 0.00 -0.41 -0.17 0.00 -0.29 0.03 0.00 18 1 0.24 -0.32 0.00 -0.43 0.21 0.00 -0.36 0.04 0.00 40 41 42 A A A Frequencies -- 1671.6929 1821.1198 1825.6286 Red. masses -- 5.7688 9.9655 9.9449 Frc consts -- 9.4984 19.4728 19.5288 IR Inten -- 0.0000 602.7268 0.0062 Raman Activ -- 238.3995 0.0017 165.8780 Depolar (P) -- 0.4292 0.2598 0.2594 Depolar (U) -- 0.6006 0.4124 0.4119 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 0.00 0.04 -0.05 0.00 -0.04 0.07 0.00 2 6 -0.29 -0.09 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.00 3 6 0.28 -0.07 0.00 0.01 0.00 0.00 0.01 0.03 0.00 4 6 -0.20 -0.02 0.00 0.04 -0.05 0.00 0.04 -0.07 0.00 5 6 0.29 0.09 0.00 -0.01 0.01 0.00 0.02 0.03 0.00 6 6 -0.28 0.07 0.00 0.01 0.00 0.00 -0.01 -0.03 0.00 7 6 -0.03 -0.01 0.00 -0.29 0.42 0.00 0.30 -0.41 0.00 8 8 0.00 0.00 0.00 0.02 -0.05 0.00 -0.02 0.05 0.00 9 8 0.00 0.01 0.00 0.17 -0.27 0.00 -0.17 0.26 0.00 10 6 0.03 0.01 0.00 -0.29 0.42 0.00 -0.30 0.42 0.00 11 8 0.00 0.00 0.00 0.02 -0.05 0.00 0.02 -0.05 0.00 12 8 0.00 -0.01 0.00 0.17 -0.27 0.00 0.17 -0.26 0.00 13 1 0.00 0.03 0.00 0.07 0.35 0.00 -0.07 -0.34 0.00 14 1 0.29 0.26 0.00 -0.03 0.02 0.00 0.06 0.00 0.00 15 1 -0.25 0.27 0.00 -0.01 0.03 0.00 0.05 0.01 0.00 16 1 0.00 -0.03 0.00 0.07 0.35 0.00 0.07 0.35 0.00 17 1 -0.29 -0.26 0.00 -0.03 0.02 0.00 -0.06 0.00 0.00 18 1 0.25 -0.27 0.00 -0.01 0.03 0.00 -0.05 -0.01 0.00 43 44 45 A A A Frequencies -- 3225.4005 3226.2800 3238.9332 Red. masses -- 1.0888 1.0883 1.0939 Frc consts -- 6.6738 6.6742 6.7613 IR Inten -- 0.0404 0.0000 3.1867 Raman Activ -- 0.0027 82.1136 0.0002 Depolar (P) -- 0.6409 0.6775 0.2104 Depolar (U) -- 0.7812 0.8077 0.3476 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 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.02 0.03 0.00 3 6 -0.02 -0.03 0.00 0.02 0.03 0.00 0.03 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.05 0.00 -0.02 0.04 0.00 -0.02 0.03 0.00 6 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.03 0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.29 -0.51 0.00 -0.29 0.51 0.00 0.19 -0.34 0.00 15 1 0.20 0.33 0.00 -0.21 -0.34 0.00 -0.31 -0.50 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.29 -0.52 0.00 0.29 -0.51 0.00 0.19 -0.34 0.00 18 1 0.20 0.33 0.00 0.20 0.34 0.00 -0.31 -0.50 0.00 46 47 48 A A A Frequencies -- 3240.3712 3698.5678 3698.8523 Red. masses -- 1.0949 1.0642 1.0642 Frc consts -- 6.7736 8.5768 8.5786 IR Inten -- 0.0000 159.9613 4.3637 Raman Activ -- 205.2628 9.6685 354.5035 Depolar (P) -- 0.1718 0.3171 0.3171 Depolar (U) -- 0.2933 0.4815 0.4815 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 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.04 0.01 0.00 -0.05 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.57 -0.09 0.00 0.80 -0.13 0.00 14 1 -0.20 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.31 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.80 -0.13 0.00 -0.57 0.09 0.00 17 1 0.20 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.31 -0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 166.02661 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 615.868543926.093774541.96224 X 0.99996 0.00893 0.00000 Y -0.00893 0.99996 -0.00001 Z 0.00000 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) 0.14064 0.02206 0.01907 Rotational constants (GHZ): 2.93040 0.45968 0.39735 Zero-point vibrational energy 343551.0 (Joules/Mol) 82.11066 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.90 113.76 114.76 215.29 338.43 (Kelvin) 359.69 420.33 601.15 647.39 666.57 722.42 758.05 861.25 901.75 925.68 930.80 1019.37 1035.01 1072.47 1157.96 1180.51 1256.43 1287.79 1434.01 1447.74 1495.41 1611.89 1614.34 1646.50 1728.20 1744.50 1769.32 1931.04 1968.13 2002.28 2016.39 2088.35 2235.41 2338.96 2405.19 2620.18 2626.67 4640.63 4641.89 4660.10 4662.17 5321.41 5321.82 Zero-point correction= 0.130852 (Hartree/Particle) Thermal correction to Energy= 0.140786 Thermal correction to Enthalpy= 0.141730 Thermal correction to Gibbs Free Energy= 0.094385 Sum of electronic and zero-point Energies= -609.262807 Sum of electronic and thermal Energies= -609.252872 Sum of electronic and thermal Enthalpies= -609.251928 Sum of electronic and thermal Free Energies= -609.299273 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.345 37.295 99.646 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.229 Rotational 0.889 2.981 30.775 Vibrational 86.567 31.334 27.642 Vibration 1 0.596 1.975 4.610 Vibration 2 0.600 1.963 3.914 Vibration 3 0.600 1.963 3.897 Vibration 4 0.618 1.903 2.677 Vibration 5 0.655 1.787 1.839 Vibration 6 0.663 1.763 1.731 Vibration 7 0.688 1.688 1.462 Vibration 8 0.781 1.432 0.899 Vibration 9 0.809 1.361 0.796 Vibration 10 0.821 1.331 0.757 Vibration 11 0.857 1.245 0.653 Vibration 12 0.882 1.191 0.594 Vibration 13 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.385295D-43 -43.414206 -99.964904 Total V=0 0.593276D+17 16.773257 38.621851 Vib (Bot) 0.386260D-57 -57.413120 -132.198595 Vib (Bot) 1 0.372041D+01 0.570591 1.313834 Vib (Bot) 2 0.260510D+01 0.415824 0.957471 Vib (Bot) 3 0.258198D+01 0.411954 0.948558 Vib (Bot) 4 0.135526D+01 0.132021 0.303990 Vib (Bot) 5 0.835408D+00 -0.078101 -0.179835 Vib (Bot) 6 0.780699D+00 -0.107516 -0.247566 Vib (Bot) 7 0.653824D+00 -0.184539 -0.424917 Vib (Bot) 8 0.420950D+00 -0.375769 -0.865241 Vib (Bot) 9 0.381127D+00 -0.418930 -0.964622 Vib (Bot) 10 0.366131D+00 -0.436363 -1.004764 Vib (Bot) 11 0.326712D+00 -0.485834 -1.118675 Vib (Bot) 12 0.304425D+00 -0.516519 -1.189329 Vib (Bot) 13 0.249808D+00 -0.602393 -1.387062 Vib (V=0) 0.594761D+03 2.774343 6.388160 Vib (V=0) 1 0.425386D+01 0.628783 1.447826 Vib (V=0) 2 0.315265D+01 0.498675 1.148243 Vib (V=0) 3 0.312995D+01 0.495538 1.141018 Vib (V=0) 4 0.194455D+01 0.288818 0.665029 Vib (V=0) 5 0.147360D+01 0.168381 0.387712 Vib (V=0) 6 0.142709D+01 0.154451 0.355636 Vib (V=0) 7 0.132310D+01 0.121591 0.279974 Vib (V=0) 8 0.115360D+01 0.062057 0.142891 Vib (V=0) 9 0.112870D+01 0.052577 0.121062 Vib (V=0) 10 0.111972D+01 0.049109 0.113078 Vib (V=0) 11 0.109728D+01 0.040317 0.092833 Vib (V=0) 12 0.108538D+01 0.035584 0.081934 Vib (V=0) 13 0.105893D+01 0.024868 0.057260 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.840856D+08 7.924722 18.247346 Rotational 0.118629D+07 6.074192 13.986345 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013749 -0.000069754 -0.000002913 2 6 -0.000031995 0.000035726 0.000013466 3 6 0.000005850 -0.000040901 -0.000017109 4 6 -0.000015102 0.000066187 0.000011592 5 6 0.000034993 -0.000036485 0.000018196 6 6 -0.000005273 0.000042570 -0.000017212 7 6 -0.000003910 0.000116371 0.000018849 8 8 0.000013883 -0.000057987 -0.000006978 9 8 -0.000024956 -0.000039398 -0.000008032 10 6 0.000004315 -0.000101181 -0.000021974 11 8 -0.000018569 0.000047230 0.000002814 12 8 0.000020612 0.000034124 0.000004142 13 1 -0.000011248 -0.000003973 0.000001364 14 1 0.000004729 0.000001376 -0.000007939 15 1 0.000012663 0.000013651 0.000007698 16 1 0.000017216 0.000006470 0.000005033 17 1 -0.000004435 -0.000000013 -0.000008124 18 1 -0.000012523 -0.000014014 0.000007128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116371 RMS 0.000032055 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000014( 1) -0.000070( 19) -0.000003( 37) 2 C -0.000032( 2) 0.000036( 20) 0.000013( 38) 3 C 0.000006( 3) -0.000041( 21) -0.000017( 39) 4 C -0.000015( 4) 0.000066( 22) 0.000012( 40) 5 C 0.000035( 5) -0.000036( 23) 0.000018( 41) 6 C -0.000005( 6) 0.000043( 24) -0.000017( 42) 7 C -0.000004( 7) 0.000116( 25) 0.000019( 43) 8 O 0.000014( 8) -0.000058( 26) -0.000007( 44) 9 O -0.000025( 9) -0.000039( 27) -0.000008( 45) 10 C 0.000004( 10) -0.000101( 28) -0.000022( 46) 11 O -0.000019( 11) 0.000047( 29) 0.000003( 47) 12 O 0.000021( 12) 0.000034( 30) 0.000004( 48) 13 H -0.000011( 13) -0.000004( 31) 0.000001( 49) 14 H 0.000005( 14) 0.000001( 32) -0.000008( 50) 15 H 0.000013( 15) 0.000014( 33) 0.000008( 51) 16 H 0.000017( 16) 0.000006( 34) 0.000005( 52) 17 H -0.000004( 17) 0.000000( 35) -0.000008( 53) 18 H -0.000013( 18) -0.000014( 36) 0.000007( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000116371 RMS 0.000032055 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 --- 0.00112 0.00182 0.00227 0.00654 0.01023 Eigenvalues --- 0.01261 0.01544 0.01959 0.02658 0.03445 Eigenvalues --- 0.03703 0.04641 0.04785 0.05335 0.05800 Eigenvalues --- 0.05890 0.07305 0.08596 0.08698 0.09248 Eigenvalues --- 0.09985 0.12703 0.14671 0.15300 0.19608 Eigenvalues --- 0.24563 0.26166 0.27831 0.30279 0.32051 Eigenvalues --- 0.35744 0.45051 0.46468 0.55079 0.69656 Eigenvalues --- 0.70213 0.76811 0.84491 0.88233 0.96700 Eigenvalues --- 1.03762 1.05762 1.06515 1.14983 1.27415 Eigenvalues --- 1.29231 1.65979 1.66630 Angle between quadratic step and forces= 80.56 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 -0.000040 0.000004 -0.000009 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.63687 0.00001 0.00000 -0.00002 -0.00002 2.63685 Y1 0.07649 -0.00007 0.00000 -0.00005 -0.00003 0.07646 Z1 -0.01020 0.00000 0.00000 0.00004 0.00002 -0.01018 X2 1.24439 -0.00003 0.00000 -0.00005 -0.00007 1.24432 Y2 2.32872 0.00004 0.00000 0.00002 0.00003 2.32874 Z2 0.00129 0.00001 0.00000 -0.00017 -0.00020 0.00109 X3 -1.38219 0.00001 0.00000 0.00000 -0.00002 -1.38220 Y3 2.25798 -0.00004 0.00000 -0.00002 -0.00003 2.25795 Z3 0.01147 -0.00002 0.00000 -0.00024 -0.00029 0.01118 X4 -2.63687 -0.00002 0.00000 0.00002 0.00002 -2.63686 Y4 -0.07648 0.00007 0.00000 0.00004 0.00002 -0.07646 Z4 0.01018 0.00001 0.00000 -0.00006 -0.00012 0.01005 X5 -1.24440 0.00003 0.00000 0.00006 0.00007 -1.24432 Y5 -2.32872 -0.00004 0.00000 -0.00002 -0.00003 -2.32875 Z5 -0.00128 0.00002 0.00000 0.00012 0.00007 -0.00121 X6 1.38218 -0.00001 0.00000 0.00000 0.00002 1.38220 Y6 -2.25798 0.00004 0.00000 0.00001 0.00002 -2.25795 Z6 -0.01142 -0.00002 0.00000 0.00015 0.00012 -0.01130 X7 5.44525 0.00000 0.00000 -0.00010 -0.00010 5.44515 Y7 0.26903 0.00012 0.00000 0.00019 0.00023 0.26927 Z7 -0.02074 0.00002 0.00000 0.00007 0.00007 -0.02066 X8 6.60494 0.00001 0.00000 -0.00019 -0.00017 6.60477 Y8 -2.01718 -0.00006 0.00000 -0.00005 0.00000 -2.01718 Z8 -0.03150 -0.00001 0.00000 0.00038 0.00040 -0.03110 X9 6.62230 -0.00002 0.00000 -0.00011 -0.00013 6.62217 Y9 2.23879 -0.00004 0.00000 0.00011 0.00016 2.23894 Z9 -0.01978 -0.00001 0.00000 -0.00042 -0.00040 -0.02018 X10 -5.44525 0.00000 0.00000 0.00009 0.00009 -5.44516 Y10 -0.26905 -0.00010 0.00000 -0.00018 -0.00022 -0.26927 Z10 0.02088 -0.00002 0.00000 -0.00025 -0.00034 0.02054 X11 -6.60494 -0.00002 0.00000 0.00019 0.00017 -6.60477 Y11 2.01719 0.00005 0.00000 0.00003 -0.00002 2.01717 Z11 0.03016 0.00000 0.00000 0.00093 0.00083 0.03099 X12 -6.62229 0.00002 0.00000 0.00009 0.00011 -6.62218 Y12 -2.23880 0.00003 0.00000 -0.00010 -0.00015 -2.23895 Z12 0.02116 0.00000 0.00000 -0.00101 -0.00111 0.02005 X13 8.41326 -0.00001 0.00000 -0.00018 -0.00017 8.41309 Y13 -1.66210 0.00000 0.00000 -0.00021 -0.00014 -1.66224 Z13 -0.03763 0.00000 0.00000 0.00034 0.00037 -0.03726 X14 2.25588 0.00000 0.00000 0.00000 -0.00003 2.25585 Y14 4.11166 0.00000 0.00000 0.00000 0.00001 4.11168 Z14 0.00232 -0.00001 0.00000 -0.00057 -0.00059 0.00174 X15 -2.46683 0.00001 0.00000 0.00022 0.00019 -2.46664 Y15 3.99577 0.00001 0.00000 0.00014 0.00012 3.99589 Z15 0.02011 0.00001 0.00000 -0.00014 -0.00020 0.01991 X16 -8.41327 0.00002 0.00000 0.00019 0.00018 -8.41309 Y16 1.66208 0.00001 0.00000 0.00022 0.00016 1.66224 Z16 0.03612 0.00001 0.00000 0.00113 0.00102 0.03714 X17 -2.25589 0.00000 0.00000 0.00000 0.00003 -2.25586 Y17 -4.11167 0.00000 0.00000 0.00001 -0.00001 -4.11168 Z17 -0.00170 -0.00001 0.00000 -0.00010 -0.00016 -0.00186 X18 2.46682 -0.00001 0.00000 -0.00022 -0.00019 2.46663 Y18 -3.99577 -0.00001 0.00000 -0.00014 -0.00013 -3.99589 Z18 -0.02055 0.00001 0.00000 0.00054 0.00052 -0.02003 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000299 0.001200 YES Predicted change in Energy=-4.145893D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 13:55:49 2011.