Entering Gaussian System, Link 0=g03 Input=c0001.gjf Output=c0001.log Initial command: l1.exe .\gxx.inp c0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2272. 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; ------------ Benzoic acid ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2201 -0.02789 0.00557 C 0.51655 -1.21838 0.0734 C 1.90792 -1.17974 0.04758 C 2.57025 0.04748 -0.04603 C 1.83907 1.23592 -0.1138 C 0.44595 1.20223 -0.0883 C -1.70277 -0.1255 0.03679 O -2.31852 1.08402 -0.03412 O -2.33232 -1.16181 0.11681 H -3.27403 0.89223 -0.00534 H -0.0205 -2.15844 0.14555 H 2.4769 -2.10373 0.10027 H 3.65648 0.07759 -0.06623 H 2.35498 2.18929 -0.18657 H -0.12825 2.12062 -0.14045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220099 -0.027889 0.005570 2 6 0 0.516547 -1.218376 0.073402 3 6 0 1.907924 -1.179741 0.047578 4 6 0 2.570248 0.047478 -0.046033 5 6 0 1.839073 1.235918 -0.113796 6 6 0 0.445947 1.202235 -0.088299 7 6 0 -1.702773 -0.125505 0.036788 8 8 0 -2.318523 1.084022 -0.034117 9 8 0 -2.332324 -1.161806 0.116806 10 1 0 -3.274029 0.892230 -0.005343 11 1 0 -0.020502 -2.158436 0.145548 12 1 0 2.476901 -2.103729 0.100272 13 1 0 3.656477 0.077586 -0.066226 14 1 0 2.354984 2.189286 -0.186566 15 1 0 -0.128251 2.120623 -0.140455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401609 0.000000 3 C 2.420125 1.392153 0.000000 4 C 2.791841 2.415438 1.397677 0.000000 5 C 2.419017 2.794222 2.422021 1.396996 0.000000 6 C 1.402010 2.427033 2.798150 2.418244 1.393766 7 C 1.486212 2.474083 3.761471 4.277323 3.797475 8 O 2.375143 3.653795 4.795221 4.997464 4.161132 9 O 2.399925 2.849763 4.240851 5.052138 4.816929 10 H 3.189550 4.339277 5.581084 5.905154 5.125787 11 H 2.144449 1.085052 2.164779 3.408041 3.879035 12 H 3.404686 2.151176 1.086400 2.158195 3.406741 13 H 3.878675 3.399732 2.156678 1.086834 2.155680 14 H 3.403503 3.880670 3.406615 2.157181 1.086449 15 H 2.155426 3.407406 3.882494 3.404224 2.157261 6 7 8 9 10 6 C 0.000000 7 C 2.528940 0.000000 8 O 2.767527 1.359092 0.000000 9 O 3.653703 1.215179 2.250936 0.000000 10 H 3.733793 1.872540 0.974990 2.262917 0.000000 11 H 3.400936 2.640961 3.978281 2.517662 4.462597 12 H 3.884550 4.624616 5.759853 4.900626 6.485377 13 H 3.401886 5.364086 6.059255 6.118442 6.978486 14 H 2.151360 4.676915 4.804843 5.769984 5.779359 15 H 1.084371 2.748749 2.425518 3.962129 3.379812 11 12 13 14 15 11 H 0.000000 12 H 2.498412 0.000000 13 H 4.308691 2.485408 0.000000 14 H 4.965473 4.304313 2.483474 0.000000 15 H 4.289960 4.968894 4.301590 2.484612 0.000000 Stoichiometry C7H6O2 Framework group C1[X(C7H6O2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220228 0.027425 0.000027 2 6 0 -0.512317 1.222367 0.000098 3 6 0 -1.904020 1.186985 0.000055 4 6 0 -2.570765 -0.041410 -0.000016 5 6 0 -1.843684 -1.234285 -0.000064 6 6 0 -0.450250 -1.203872 -0.000044 7 6 0 1.703447 0.121694 -0.000021 8 8 0 2.315016 -1.092025 0.000129 9 8 0 2.336737 1.158807 -0.000162 10 1 0 3.271328 -0.902100 0.000089 11 1 0 0.028121 2.163252 0.000097 12 1 0 -2.469814 2.114423 0.000110 13 1 0 -3.657249 -0.068980 -0.000086 14 1 0 -2.363031 -2.188565 -0.000143 15 1 0 0.120787 -2.125706 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8678531 1.2221271 0.9286889 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.416169741917 0.051825869383 0.000051575769 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.416169741917 0.051825869383 0.000051575769 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.416169741917 0.051825869383 0.000051575769 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.416169741917 0.051825869383 0.000051575769 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.968138410589 2.309938450772 0.000185402593 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.968138410589 2.309938450772 0.000185402593 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.968138410589 2.309938450772 0.000185402593 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.968138410589 2.309938450772 0.000185402593 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.598076713560 2.243075682427 0.000104030306 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.598076713560 2.243075682427 0.000104030306 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.598076713560 2.243075682427 0.000104030306 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.598076713560 2.243075682427 0.000104030306 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.858042202406 -0.078253025537 -0.000029409211 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -4.858042202406 -0.078253025537 -0.000029409211 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -4.858042202406 -0.078253025537 -0.000029409211 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.858042202406 -0.078253025537 -0.000029409211 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.484057686626 -2.332460553810 -0.000121089075 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 -3.484057686626 -2.332460553810 -0.000121089075 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 -3.484057686626 -2.332460553810 -0.000121089075 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.484057686626 -2.332460553810 -0.000121089075 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.850848537791 -2.274989065849 -0.000082261570 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.850848537791 -2.274989065849 -0.000082261570 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.850848537791 -2.274989065849 -0.000082261570 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.850848537791 -2.274989065849 -0.000082261570 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 3.219048008340 0.229968828104 -0.000039932109 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 3.219048008340 0.229968828104 -0.000039932109 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 3.219048008340 0.229968828104 -0.000039932109 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 3.219048008340 0.229968828104 -0.000039932109 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 4.374745875425 -2.063628080808 0.000243925147 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 4.374745875425 -2.063628080808 0.000243925147 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 4.374745875425 -2.063628080808 0.000243925147 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 4.374745875425 -2.063628080808 0.000243925147 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 33 S 6 bf 121 - 121 4.415793721974 2.189827150802 -0.000305266937 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 4.415793721974 2.189827150802 -0.000305266937 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 4.415793721974 2.189827150802 -0.000305266937 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 36 D 1 bf 130 - 135 4.415793721974 2.189827150802 -0.000305266937 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 136 - 136 6.181914410376 -1.704721101322 0.000168716575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 38 S 1 bf 137 - 137 6.181914410376 -1.704721101322 0.000168716575 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 138 - 138 0.053141264331 4.087954601640 0.000182400974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 139 - 139 0.053141264331 4.087954601640 0.000182400974 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 -4.667271390756 3.995681198749 0.000208347617 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 -4.667271390756 3.995681198749 0.000208347617 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -6.911199202507 -0.130353030149 -0.000162725420 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 -6.911199202507 -0.130353030149 -0.000162725420 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -4.465480590980 -4.135788799264 -0.000270813091 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -4.465480590980 -4.135788799264 -0.000270813091 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 0.228253534628 -4.017002542549 -0.000045092555 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 0.228253534628 -4.017002542549 -0.000045092555 0.1612777588D+00 0.1000000000D+01 There are 147 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2859734793 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 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) 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) 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) = -420.822149342 A.U. after 15 cycles Convg = 0.9274D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 147 NOA= 32 NOB= 32 NVA= 115 NVB= 115 **** Warning!!: The largest alpha MO coefficient is 0.10790879D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 48 IRICut= 48 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 34 vectors were produced by pass 5. 5 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 72.83 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19615 -19.13686 -10.32119 -10.20851 -10.20478 Alpha occ. eigenvalues -- -10.20338 -10.20103 -10.20069 -10.20006 -1.10388 Alpha occ. eigenvalues -- -1.01181 -0.86524 -0.77113 -0.75521 -0.66200 Alpha occ. eigenvalues -- -0.61642 -0.58719 -0.53386 -0.49301 -0.47420 Alpha occ. eigenvalues -- -0.45598 -0.44665 -0.44273 -0.43092 -0.39997 Alpha occ. eigenvalues -- -0.37096 -0.36427 -0.35172 -0.31841 -0.27679 Alpha occ. eigenvalues -- -0.26248 -0.26038 Alpha virt. eigenvalues -- -0.04801 -0.00915 0.05800 0.07411 0.09571 Alpha virt. eigenvalues -- 0.13980 0.15553 0.16936 0.18032 0.18765 Alpha virt. eigenvalues -- 0.24198 0.26915 0.28910 0.29818 0.30087 Alpha virt. eigenvalues -- 0.36613 0.37262 0.47822 0.50416 0.52871 Alpha virt. eigenvalues -- 0.54256 0.54416 0.55855 0.58304 0.58842 Alpha virt. eigenvalues -- 0.58878 0.60199 0.61072 0.62529 0.63355 Alpha virt. eigenvalues -- 0.65138 0.67869 0.69830 0.74751 0.76366 Alpha virt. eigenvalues -- 0.79546 0.81723 0.82582 0.83293 0.84654 Alpha virt. eigenvalues -- 0.87287 0.89353 0.91961 0.92750 0.93390 Alpha virt. eigenvalues -- 0.96878 0.99698 1.04051 1.04728 1.07968 Alpha virt. eigenvalues -- 1.09505 1.14727 1.17334 1.24215 1.25899 Alpha virt. eigenvalues -- 1.29851 1.30356 1.33366 1.39992 1.42191 Alpha virt. eigenvalues -- 1.43759 1.45139 1.47540 1.48148 1.50004 Alpha virt. eigenvalues -- 1.51942 1.67544 1.69123 1.76309 1.76724 Alpha virt. eigenvalues -- 1.77708 1.82852 1.86186 1.88339 1.89502 Alpha virt. eigenvalues -- 1.90272 1.93086 1.97141 2.01140 2.04784 Alpha virt. eigenvalues -- 2.06904 2.13567 2.14003 2.14166 2.15167 Alpha virt. eigenvalues -- 2.26260 2.28029 2.29790 2.30701 2.38573 Alpha virt. eigenvalues -- 2.47358 2.48003 2.58678 2.60252 2.60458 Alpha virt. eigenvalues -- 2.65325 2.69049 2.71524 2.73621 2.74945 Alpha virt. eigenvalues -- 2.82118 2.87922 2.97218 3.08740 3.15970 Alpha virt. eigenvalues -- 3.42162 3.85941 4.07136 4.09582 4.10511 Alpha virt. eigenvalues -- 4.22029 4.30740 4.37243 4.47597 4.70656 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19615 -19.13686 -10.32119 -10.20851 -10.20478 1 1 C 1S -0.00002 0.00000 0.00107 0.99091 -0.00037 2 2S -0.00005 0.00001 -0.00033 0.04983 -0.00025 3 2PX -0.00001 0.00002 -0.00033 0.00017 0.00009 4 2PY 0.00005 -0.00011 0.00006 0.00002 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00238 -0.00028 0.00653 -0.01980 0.00343 7 3PX 0.00055 -0.00109 0.00359 0.00077 -0.00306 8 3PY -0.00258 0.00326 -0.00181 -0.00012 -0.00015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00001 -0.00044 -0.00922 -0.00002 11 4YY -0.00002 -0.00001 -0.00028 -0.00909 0.00003 12 4ZZ -0.00004 -0.00001 -0.00023 -0.00943 -0.00008 13 4XY 0.00007 -0.00011 0.00004 0.00001 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.00000 -0.00002 0.03446 0.00423 17 2S 0.00000 0.00004 -0.00013 0.00119 0.00030 18 2PX 0.00007 -0.00003 -0.00008 -0.00014 0.00005 19 2PY -0.00004 0.00002 -0.00005 0.00031 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00140 -0.00178 0.00006 0.00648 -0.00408 22 3PX -0.00036 -0.00070 0.00149 0.00039 0.00121 23 3PY -0.00045 0.00149 -0.00044 -0.00310 0.00223 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00004 0.00003 -0.00003 -0.00063 0.00003 26 4YY 0.00002 -0.00009 0.00014 -0.00069 -0.00003 27 4ZZ 0.00002 0.00002 -0.00007 -0.00050 -0.00001 28 4XY -0.00001 0.00004 -0.00004 0.00011 0.00002 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 -0.00004 0.00114 0.05787 32 2S 0.00007 0.00002 -0.00018 0.00013 0.00225 33 2PX -0.00002 0.00003 -0.00002 -0.00002 0.00012 34 2PY 0.00000 0.00002 0.00000 -0.00001 0.00032 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00107 -0.00009 0.00201 -0.00268 0.00790 37 3PX -0.00026 -0.00030 0.00111 -0.00072 0.00084 38 3PY 0.00035 -0.00050 -0.00056 0.00172 -0.00410 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 -0.00001 0.00003 0.00007 -0.00085 41 4YY 0.00000 0.00001 -0.00001 0.00001 -0.00089 42 4ZZ 0.00002 0.00002 -0.00008 0.00003 -0.00077 43 4XY -0.00001 -0.00001 -0.00001 -0.00002 -0.00013 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00001 0.00000 0.00001 -0.00072 0.98871 47 2S -0.00003 -0.00001 0.00004 -0.00024 0.04948 48 2PX -0.00002 0.00000 -0.00003 -0.00001 0.00021 49 2PY 0.00001 -0.00003 0.00002 0.00000 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 -0.00001 -0.00127 0.00307 -0.01845 52 3PX 0.00038 0.00017 -0.00095 0.00170 -0.00457 53 3PY 0.00044 -0.00028 0.00015 0.00002 -0.00012 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00927 56 4YY 0.00000 0.00000 0.00000 0.00002 -0.00914 57 4ZZ -0.00001 0.00000 -0.00001 -0.00007 -0.00949 58 4XY 0.00001 -0.00001 0.00001 0.00000 0.00000 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 -0.00005 0.00178 0.06708 62 2S 0.00008 0.00008 -0.00023 0.00014 0.00270 63 2PX 0.00000 -0.00003 0.00001 -0.00002 0.00014 64 2PY -0.00003 0.00002 -0.00003 0.00001 -0.00031 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00129 -0.00082 0.00238 -0.00247 0.00781 67 3PX -0.00102 -0.00026 0.00102 -0.00049 0.00063 68 3PY 0.00051 -0.00046 0.00120 -0.00172 0.00414 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00004 -0.00003 0.00005 0.00006 -0.00095 71 4YY 0.00002 0.00000 -0.00001 0.00001 -0.00097 72 4ZZ 0.00004 0.00003 -0.00009 0.00001 -0.00086 73 4XY 0.00001 0.00000 0.00002 0.00003 0.00014 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 -0.00002 0.05055 0.01307 77 2S 0.00002 -0.00001 -0.00004 0.00200 0.00074 78 2PX 0.00005 0.00010 -0.00016 -0.00015 0.00006 79 2PY 0.00002 0.00006 0.00000 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4XX -0.00001 -0.00031 -0.00876 -0.00060 0.00002 101 4YY 0.00007 -0.00071 -0.00810 -0.00022 0.00002 102 4ZZ 0.00000 -0.00010 -0.00949 -0.00018 -0.00001 103 4XY -0.00001 -0.00046 0.00022 -0.00004 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.99267 0.00012 -0.00001 0.00002 0.00000 107 2S 0.02565 0.00021 0.00038 0.00004 0.00000 108 2PX 0.00058 -0.00005 0.00010 -0.00001 0.00000 109 2PY 0.00081 -0.00001 -0.00003 -0.00001 -0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.01405 -0.00152 -0.00097 -0.00065 -0.00005 112 3PX -0.00104 0.00068 -0.00039 0.00019 0.00003 113 3PY 0.00082 -0.00010 -0.00172 -0.00004 0.00001 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00830 0.00013 0.00009 0.00012 0.00000 116 4YY -0.00830 0.00007 -0.00061 0.00012 0.00000 117 4ZZ -0.00829 0.00008 0.00049 0.00002 0.00000 118 4XY -0.00008 -0.00001 0.00031 0.00001 0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S -0.00002 0.99265 -0.00004 0.00001 0.00000 122 2S 0.00032 0.02528 0.00083 0.00002 -0.00002 123 2PX -0.00004 -0.00057 0.00005 -0.00003 0.00000 124 2PY 0.00002 -0.00101 -0.00005 -0.00002 0.00001 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00209 0.01664 -0.00562 -0.00036 0.00007 127 3PX 0.00054 -0.00128 0.00057 0.00032 0.00006 128 3PY 0.00022 -0.00190 0.00265 -0.00005 -0.00003 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00015 -0.00825 0.00054 0.00006 -0.00001 131 4YY 0.00009 -0.00798 -0.00001 0.00014 -0.00001 132 4ZZ 0.00018 -0.00843 0.00067 -0.00003 -0.00001 133 4XY -0.00002 0.00032 -0.00019 0.00000 -0.00001 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00046 -0.00002 0.00027 -0.00001 0.00000 137 2S -0.00101 -0.00006 -0.00004 0.00015 0.00004 138 11 H 1S 0.00004 0.00007 -0.00011 -0.00005 -0.00009 139 2S 0.00003 -0.00052 -0.00005 0.00040 -0.00052 140 12 H 1S 0.00001 0.00003 0.00000 -0.00007 0.00001 141 2S -0.00008 0.00009 0.00032 -0.00039 0.00089 142 13 H 1S 0.00004 0.00002 -0.00005 0.00003 -0.00047 143 2S 0.00013 0.00005 -0.00020 0.00041 0.00094 144 14 H 1S 0.00005 -0.00001 0.00003 -0.00007 0.00001 145 2S 0.00008 -0.00015 0.00047 -0.00037 0.00090 146 15 H 1S 0.00016 0.00002 -0.00008 -0.00006 -0.00009 147 2S -0.00064 0.00007 -0.00028 0.00041 -0.00051 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.20338 -10.20103 -10.20069 -10.20006 -1.10388 1 1 C 1S -0.05071 -0.03397 0.00252 0.00955 -0.01773 2 2S -0.00312 -0.00224 0.00030 0.00080 0.03252 3 2PX 0.00025 0.00026 0.00000 -0.00007 0.02536 4 2PY 0.00031 -0.00027 -0.00005 0.00010 -0.00062 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00912 0.00787 -0.00519 -0.00735 0.00813 7 3PX -0.00477 -0.00434 0.00289 0.00408 0.01440 8 3PY -0.00209 0.00116 0.00121 -0.00130 -0.00126 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00020 0.00006 0.00005 0.00005 0.00737 11 4YY 0.00003 -0.00009 0.00006 0.00010 -0.00085 12 4ZZ 0.00029 0.00015 0.00004 0.00002 -0.00201 13 4XY -0.00007 0.00006 0.00002 -0.00004 0.00000 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 -0.00614 0.94520 0.02922 -0.30032 -0.00379 17 2S -0.00021 0.04731 0.00124 -0.01578 0.00740 18 2PX 0.00000 -0.00001 0.00000 0.00040 0.00539 19 2PY 0.00003 -0.00030 0.00003 0.00016 -0.00322 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00403 -0.01635 0.00333 0.01577 0.01564 22 3PX 0.00139 0.00131 -0.00158 -0.00402 -0.01579 23 3PY 0.00218 0.00379 -0.00200 -0.00477 -0.00523 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00012 -0.00882 -0.00027 0.00235 0.00100 26 4YY 0.00015 -0.00890 -0.00030 0.00259 0.00009 27 4ZZ 0.00009 -0.00912 -0.00037 0.00266 -0.00026 28 4XY -0.00003 -0.00006 0.00000 0.00006 -0.00027 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 -0.00331 0.29981 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0.24956 84 3PZ 0.40983 85 4XX 0.00315 86 4YY 0.00904 87 4ZZ -0.02450 88 4XY 0.01415 89 4XZ 0.00519 90 4YZ 0.00317 91 7 C 1S 1.99207 92 2S 0.73295 93 2PX 0.74877 94 2PY 0.67876 95 2PZ 0.50337 96 3S 0.27231 97 3PX 0.17274 98 3PY -0.00087 99 3PZ 0.28871 100 4XX 0.01065 101 4YY 0.02254 102 4ZZ -0.02977 103 4XY 0.03788 104 4XZ 0.00992 105 4YZ 0.02388 106 8 O 1S 1.99228 107 2S 0.90595 108 2PX 0.87123 109 2PY 0.97794 110 2PZ 1.08188 111 3S 0.97122 112 3PX 0.46754 113 3PY 0.56023 114 3PZ 0.72715 115 4XX 0.02751 116 4YY 0.00077 117 4ZZ -0.01204 118 4XY 0.00645 119 4XZ 0.00027 120 4YZ 0.00497 121 9 O 1S 1.99240 122 2S 0.90248 123 2PX 1.05117 124 2PY 0.96726 125 2PZ 0.85867 126 3S 1.03776 127 3PX 0.60299 128 3PY 0.49958 129 3PZ 0.56871 130 4XX -0.01107 131 4YY -0.00411 132 4ZZ -0.01063 133 4XY 0.00841 134 4XZ 0.00281 135 4YZ 0.00774 136 10 H 1S 0.46332 137 2S 0.12492 138 11 H 1S 0.52728 139 2S 0.30719 140 12 H 1S 0.53242 141 2S 0.32784 142 13 H 1S 0.53285 143 2S 0.32830 144 14 H 1S 0.53257 145 2S 0.32901 146 15 H 1S 0.52954 147 2S 0.30915 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922322 0.517343 -0.019553 -0.035682 -0.013500 0.498449 2 C 0.517343 5.005266 0.492220 -0.030525 -0.042579 -0.075881 3 C -0.019553 0.492220 4.905729 0.537764 -0.025954 -0.041254 4 C -0.035682 -0.030525 0.537764 4.851815 0.543258 -0.033677 5 C -0.013500 -0.042579 -0.025954 0.543258 4.887784 0.504371 6 C 0.498449 -0.075881 -0.041254 -0.033677 0.504371 5.009256 7 C 0.298240 -0.045004 0.007589 0.000214 0.004852 -0.035590 8 O -0.089361 0.004533 -0.000056 -0.000001 0.000306 0.000378 9 O -0.091210 0.001027 0.000850 -0.000010 -0.000064 0.004070 10 H 0.011230 -0.000278 0.000002 0.000001 0.000010 -0.000503 11 H -0.040461 0.356403 -0.042952 0.004361 0.000238 0.005678 12 H 0.003443 -0.039247 0.360597 -0.042836 0.004459 0.000828 13 H 0.000618 0.004535 -0.042469 0.360486 -0.042424 0.004650 14 H 0.003389 0.000796 0.004490 -0.042625 0.359824 -0.038776 15 H -0.034679 0.005556 0.000246 0.004483 -0.044920 0.357474 7 8 9 10 11 12 1 C 0.298240 -0.089361 -0.091210 0.011230 -0.040461 0.003443 2 C -0.045004 0.004533 0.001027 -0.000278 0.356403 -0.039247 3 C 0.007589 -0.000056 0.000850 0.000002 -0.042952 0.360597 4 C 0.000214 -0.000001 -0.000010 0.000001 0.004361 -0.042836 5 C 0.004852 0.000306 -0.000064 0.000010 0.000238 0.004459 6 C -0.035590 0.000378 0.004070 -0.000503 0.005678 0.000828 7 C 4.417609 0.275855 0.570248 -0.008938 -0.010013 -0.000170 8 O 0.275855 8.258521 -0.095418 0.219555 0.000317 0.000000 9 O 0.570248 -0.095418 8.060278 0.011395 0.012915 0.000000 10 H -0.008938 0.219555 0.011395 0.356073 -0.000031 0.000000 11 H -0.010013 0.000317 0.012915 -0.000031 0.553065 -0.004753 12 H -0.000170 0.000000 0.000000 0.000000 -0.004753 0.583497 13 H 0.000008 0.000000 0.000000 0.000000 -0.000154 -0.005399 14 H -0.000137 -0.000002 0.000000 0.000000 0.000017 -0.000174 15 H -0.010862 0.008741 0.000093 -0.000275 -0.000159 0.000016 13 14 15 1 C 0.000618 0.003389 -0.034679 2 C 0.004535 0.000796 0.005556 3 C -0.042469 0.004490 0.000246 4 C 0.360486 -0.042625 0.004483 5 C -0.042424 0.359824 -0.044920 6 C 0.004650 -0.038776 0.357474 7 C 0.000008 -0.000137 -0.010862 8 O 0.000000 -0.000002 0.008741 9 O 0.000000 0.000000 0.000093 10 H 0.000000 0.000000 -0.000275 11 H -0.000154 0.000017 -0.000159 12 H -0.005399 -0.000174 0.000016 13 H 0.586900 -0.005444 -0.000159 14 H -0.005444 0.585306 -0.005080 15 H -0.000159 -0.005080 0.558214 Mulliken atomic charges: 1 1 C 0.069412 2 C -0.154165 3 C -0.137248 4 C -0.117025 5 C -0.135661 6 C -0.159473 7 C 0.536098 8 O -0.583369 9 O -0.474175 10 H 0.411760 11 H 0.165529 12 H 0.139738 13 H 0.138852 14 H 0.138415 15 H 0.161311 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069412 2 C 0.011364 3 C 0.002490 4 C 0.021827 5 C 0.002754 6 C 0.001839 7 C 0.536098 8 O -0.171609 9 O -0.474175 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.216614 2 C 0.007140 3 C -0.050692 4 C 0.036126 5 C -0.059135 6 C 0.016865 7 C 1.263638 8 O -0.717085 9 O -0.765450 10 H 0.297943 11 H 0.067315 12 H 0.020913 13 H 0.021273 14 H 0.019557 15 H 0.058207 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.216614 2 C 0.074456 3 C -0.029780 4 C 0.057398 5 C -0.039577 6 C 0.075072 7 C 1.263638 8 O -0.419142 9 O -0.765450 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1178.1728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3620 Y= -1.3507 Z= 0.0001 Tot= 1.9182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3203 YY= -49.5641 ZZ= -53.0225 XY= -5.1628 XZ= 0.0008 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3153 YY= -0.9284 ZZ= -4.3869 XY= -5.1628 XZ= 0.0008 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.4860 YYY= -1.7301 ZZZ= -0.0003 XYY= -6.8404 XXY= -18.1822 XXZ= 0.0012 XZZ= 11.5634 YZZ= 0.2355 YYZ= 0.0003 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.5376 YYYY= -365.9265 ZZZZ= -50.3861 XXXY= -65.0094 XXXZ= 0.0101 YYYX= -6.9414 YYYZ= 0.0015 ZZZX= -0.0002 ZZZY= -0.0015 XXYY= -240.3564 XXZZ= -192.0301 YYZZ= -77.9431 XXYZ= 0.0039 YYXZ= 0.0011 ZZXY= -0.1101 N-N= 4.042859734793D+02 E-N=-1.789533764629D+03 KE= 4.169334866890D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19615 29.02489 2 (A)--O -19.13686 29.02566 3 (A)--O -10.32119 15.88744 4 (A)--O -10.20851 15.87932 5 (A)--O -10.20478 15.87929 6 (A)--O -10.20338 15.87974 7 (A)--O -10.20103 15.87740 8 (A)--O -10.20069 15.88217 9 (A)--O -10.20006 15.88425 10 (A)--O -1.10388 2.48643 11 (A)--O -1.01181 2.83212 12 (A)--O -0.86524 1.50647 13 (A)--O -0.77113 1.64027 14 (A)--O -0.75521 1.61171 15 (A)--O -0.66200 1.73731 16 (A)--O -0.61642 1.48458 17 (A)--O -0.58719 1.68369 18 (A)--O -0.53386 1.23359 19 (A)--O -0.49301 1.81966 20 (A)--O -0.47420 2.00344 21 (A)--O -0.45598 1.43609 22 (A)--O -0.44665 1.58507 23 (A)--O -0.44273 1.62104 24 (A)--O -0.43092 1.23700 25 (A)--O -0.39997 2.11405 26 (A)--O -0.37096 1.06855 27 (A)--O -0.36427 1.56550 28 (A)--O -0.35172 1.44102 29 (A)--O -0.31841 2.32270 30 (A)--O -0.27679 2.42616 31 (A)--O -0.26248 1.22783 32 (A)--O -0.26038 1.16229 33 (A)--V -0.04801 1.63966 34 (A)--V -0.00915 1.36301 35 (A)--V 0.05800 1.91992 36 (A)--V 0.07411 1.27692 37 (A)--V 0.09571 1.03513 38 (A)--V 0.13980 0.98921 39 (A)--V 0.15553 1.14495 40 (A)--V 0.16936 1.83901 41 (A)--V 0.18032 1.16972 42 (A)--V 0.18765 1.30899 43 (A)--V 0.24198 2.61451 44 (A)--V 0.26915 2.08333 45 (A)--V 0.28910 1.71181 46 (A)--V 0.29818 1.59043 47 (A)--V 0.30087 1.67300 48 (A)--V 0.36613 1.64913 49 (A)--V 0.37262 2.21295 50 (A)--V 0.47822 1.99731 51 (A)--V 0.50416 1.98133 52 (A)--V 0.52871 2.54575 53 (A)--V 0.54256 2.00668 54 (A)--V 0.54416 2.05278 55 (A)--V 0.55855 2.21249 56 (A)--V 0.58304 2.19358 57 (A)--V 0.58842 2.04163 58 (A)--V 0.58878 2.23071 59 (A)--V 0.60199 2.08789 60 (A)--V 0.61072 2.00881 61 (A)--V 0.62529 2.04807 62 (A)--V 0.63355 2.12446 63 (A)--V 0.65138 2.22846 64 (A)--V 0.67869 3.13507 65 (A)--V 0.69830 2.21800 66 (A)--V 0.74751 2.57669 67 (A)--V 0.76366 2.26258 68 (A)--V 0.79546 2.74609 69 (A)--V 0.81723 2.73506 70 (A)--V 0.82582 2.93848 71 (A)--V 0.83293 2.69710 72 (A)--V 0.84654 2.51182 73 (A)--V 0.87287 2.34369 74 (A)--V 0.89353 2.81675 75 (A)--V 0.91961 2.76533 76 (A)--V 0.92750 3.46296 77 (A)--V 0.93390 2.73535 78 (A)--V 0.96878 2.61543 79 (A)--V 0.99698 2.44975 80 (A)--V 1.04051 3.37028 81 (A)--V 1.04728 2.42904 82 (A)--V 1.07968 2.46693 83 (A)--V 1.09505 2.44165 84 (A)--V 1.14727 2.55619 85 (A)--V 1.17334 2.50141 86 (A)--V 1.24215 2.39449 87 (A)--V 1.25899 2.88008 88 (A)--V 1.29851 2.43741 89 (A)--V 1.30356 2.87945 90 (A)--V 1.33366 2.82866 91 (A)--V 1.39992 2.59604 92 (A)--V 1.42191 2.59457 93 (A)--V 1.43759 2.62175 94 (A)--V 1.45139 2.65012 95 (A)--V 1.47540 2.67837 96 (A)--V 1.48148 2.67252 97 (A)--V 1.50004 2.69038 98 (A)--V 1.51942 2.68185 99 (A)--V 1.67544 3.15001 100 (A)--V 1.69123 2.78656 101 (A)--V 1.76309 3.00184 102 (A)--V 1.76724 3.06652 103 (A)--V 1.77708 2.86315 104 (A)--V 1.82852 3.24798 105 (A)--V 1.86186 3.45727 106 (A)--V 1.88339 3.12024 107 (A)--V 1.89502 3.08150 108 (A)--V 1.90272 3.32778 109 (A)--V 1.93086 3.36841 110 (A)--V 1.97141 3.50252 111 (A)--V 2.01140 3.48297 112 (A)--V 2.04784 3.62749 113 (A)--V 2.06904 3.49203 114 (A)--V 2.13567 3.34161 115 (A)--V 2.14003 3.37470 116 (A)--V 2.14166 3.59141 117 (A)--V 2.15167 3.54482 118 (A)--V 2.26260 3.50066 119 (A)--V 2.28029 3.53290 120 (A)--V 2.29790 3.55683 121 (A)--V 2.30701 3.69604 122 (A)--V 2.38573 3.93506 123 (A)--V 2.47358 3.73493 124 (A)--V 2.48003 4.23786 125 (A)--V 2.58678 4.17263 126 (A)--V 2.60252 4.27786 127 (A)--V 2.60458 3.86992 128 (A)--V 2.65325 4.33580 129 (A)--V 2.69049 3.97049 130 (A)--V 2.71524 4.55626 131 (A)--V 2.73621 4.55608 132 (A)--V 2.74945 4.50103 133 (A)--V 2.82118 4.61490 134 (A)--V 2.87922 4.69480 135 (A)--V 2.97218 5.00797 136 (A)--V 3.08740 4.80953 137 (A)--V 3.15970 5.12318 138 (A)--V 3.42162 5.29950 139 (A)--V 3.85941 10.41881 140 (A)--V 4.07136 10.21502 141 (A)--V 4.09582 10.27344 142 (A)--V 4.10511 10.20162 143 (A)--V 4.22029 10.40163 144 (A)--V 4.30740 10.29302 145 (A)--V 4.37243 10.63704 146 (A)--V 4.47597 10.99485 147 (A)--V 4.70656 10.44937 Total kinetic energy from orbitals= 4.169334866890D+02 Exact polarizability: 106.618 0.882 84.296 0.000 0.001 27.585 Approx polarizability: 164.441 6.364 151.235 0.000 0.002 42.011 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011214 0.000015791 -0.000002295 2 6 -0.000004244 -0.000002808 -0.000008239 3 6 -0.000000115 0.000001431 0.000005310 4 6 0.000003007 -0.000001031 -0.000004408 5 6 0.000009120 -0.000001983 -0.000001311 6 6 -0.000014101 -0.000016093 0.000007696 7 6 -0.000030122 0.000016995 0.000003008 8 8 0.000013268 -0.000021773 0.000000361 9 8 0.000005641 0.000006599 -0.000000375 10 1 0.000002055 0.000005763 -0.000000921 11 1 -0.000000904 0.000002022 0.000002475 12 1 -0.000002865 -0.000003500 -0.000001005 13 1 0.000000556 -0.000003620 0.000002398 14 1 0.000000452 -0.000002000 0.000001213 15 1 0.000007037 0.000004207 -0.000003907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030122 RMS 0.000008497 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000011( 1) 0.000016( 16) -0.000002( 31) 2 C -0.000004( 2) -0.000003( 17) -0.000008( 32) 3 C 0.000000( 3) 0.000001( 18) 0.000005( 33) 4 C 0.000003( 4) -0.000001( 19) -0.000004( 34) 5 C 0.000009( 5) -0.000002( 20) -0.000001( 35) 6 C -0.000014( 6) -0.000016( 21) 0.000008( 36) 7 C -0.000030( 7) 0.000017( 22) 0.000003( 37) 8 O 0.000013( 8) -0.000022( 23) 0.000000( 38) 9 O 0.000006( 9) 0.000007( 24) 0.000000( 39) 10 H 0.000002( 10) 0.000006( 25) -0.000001( 40) 11 H -0.000001( 11) 0.000002( 26) 0.000002( 41) 12 H -0.000003( 12) -0.000004( 27) -0.000001( 42) 13 H 0.000001( 13) -0.000004( 28) 0.000002( 43) 14 H 0.000000( 14) -0.000002( 29) 0.000001( 44) 15 H 0.000007( 15) 0.000004( 30) -0.000004( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000030122 RMS 0.000008497 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2859734793 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 404.2859734793 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) = -420.823352636 A.U. after 11 cycles Convg = 0.3599D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 147 NOA= 32 NOB= 32 NVA= 115 NVB= 115 **** Warning!!: The largest alpha MO coefficient is 0.10738565D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 72.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20079 -19.14018 -10.32411 -10.20694 -10.20120 Alpha occ. eigenvalues -- -10.20033 -10.19872 -10.19680 -10.19613 -1.10815 Alpha occ. eigenvalues -- -1.01569 -0.86248 -0.76890 -0.75214 -0.66215 Alpha occ. eigenvalues -- -0.61373 -0.58633 -0.53246 -0.49337 -0.47531 Alpha occ. eigenvalues -- -0.45331 -0.44996 -0.44089 -0.42793 -0.40197 Alpha occ. eigenvalues -- -0.36844 -0.36116 -0.34878 -0.32254 -0.28026 Alpha occ. eigenvalues -- -0.25984 -0.25736 Alpha virt. eigenvalues -- -0.04731 -0.00596 0.05847 0.06722 0.09985 Alpha virt. eigenvalues -- 0.14434 0.15950 0.17151 0.18663 0.18985 Alpha virt. eigenvalues -- 0.24074 0.27010 0.29078 0.30092 0.30253 Alpha virt. eigenvalues -- 0.36752 0.37390 0.47861 0.50503 0.53153 Alpha virt. eigenvalues -- 0.54412 0.54622 0.56167 0.58591 0.59023 Alpha virt. eigenvalues -- 0.59150 0.60641 0.61396 0.62477 0.63641 Alpha virt. eigenvalues -- 0.65461 0.67707 0.70075 0.74290 0.76560 Alpha virt. eigenvalues -- 0.79060 0.81887 0.83101 0.83523 0.85014 Alpha virt. eigenvalues -- 0.87580 0.89155 0.92239 0.92285 0.93846 Alpha virt. eigenvalues -- 0.96926 0.99675 1.03636 1.04802 1.08026 Alpha virt. eigenvalues -- 1.09759 1.14868 1.17613 1.24495 1.25923 Alpha virt. eigenvalues -- 1.29743 1.30328 1.33245 1.39714 1.42527 Alpha virt. eigenvalues -- 1.44030 1.45361 1.47784 1.48522 1.50309 Alpha virt. eigenvalues -- 1.51658 1.67393 1.68791 1.76304 1.76702 Alpha virt. eigenvalues -- 1.77369 1.82783 1.86113 1.88608 1.89312 Alpha virt. eigenvalues -- 1.90459 1.93066 1.97403 2.01119 2.05071 Alpha virt. eigenvalues -- 2.06896 2.13811 2.14146 2.14442 2.15454 Alpha virt. eigenvalues -- 2.26461 2.28301 2.30097 2.30600 2.38315 Alpha virt. eigenvalues -- 2.47224 2.47962 2.58972 2.60482 2.60512 Alpha virt. eigenvalues -- 2.65403 2.69017 2.71586 2.73901 2.75091 Alpha virt. eigenvalues -- 2.82156 2.88062 2.96977 3.08539 3.15995 Alpha virt. eigenvalues -- 3.42410 3.85497 4.07368 4.09849 4.10813 Alpha virt. eigenvalues -- 4.21967 4.30987 4.37296 4.47490 4.70861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921004 0.517131 -0.019036 -0.035878 -0.013176 0.497295 2 C 0.517131 5.005299 0.493319 -0.030494 -0.042524 -0.075119 3 C -0.019036 0.493319 4.902569 0.537447 -0.026320 -0.041337 4 C -0.035878 -0.030494 0.537447 4.847503 0.542860 -0.033607 5 C -0.013176 -0.042524 -0.026320 0.542860 4.884722 0.505410 6 C 0.497295 -0.075119 -0.041337 -0.033607 0.505410 5.010835 7 C 0.301468 -0.045866 0.007598 0.000178 0.004889 -0.036438 8 O -0.088220 0.004483 -0.000057 -0.000001 0.000292 0.000210 9 O -0.091411 0.000721 0.000839 -0.000010 -0.000064 0.004084 10 H 0.011415 -0.000284 0.000002 0.000001 0.000010 -0.000517 11 H -0.041596 0.356699 -0.042848 0.004404 0.000227 0.005692 12 H 0.003434 -0.039407 0.361458 -0.041334 0.004402 0.000832 13 H 0.000632 0.004430 -0.041150 0.361936 -0.041163 0.004545 14 H 0.003381 0.000797 0.004438 -0.041129 0.360732 -0.039088 15 H -0.036186 0.005578 0.000232 0.004528 -0.044709 0.357484 7 8 9 10 11 12 1 C 0.301468 -0.088220 -0.091411 0.011415 -0.041596 0.003434 2 C -0.045866 0.004483 0.000721 -0.000284 0.356699 -0.039407 3 C 0.007598 -0.000057 0.000839 0.000002 -0.042848 0.361458 4 C 0.000178 -0.000001 -0.000010 0.000001 0.004404 -0.041334 5 C 0.004889 0.000292 -0.000064 0.000010 0.000227 0.004402 6 C -0.036438 0.000210 0.004084 -0.000517 0.005692 0.000832 7 C 4.423219 0.273164 0.569648 -0.008999 -0.010264 -0.000171 8 O 0.273164 8.262599 -0.095536 0.217203 0.000314 0.000000 9 O 0.569648 -0.095536 8.067530 0.011890 0.012664 0.000000 10 H -0.008999 0.217203 0.011890 0.364705 -0.000032 0.000000 11 H -0.010264 0.000314 0.012664 -0.000032 0.557985 -0.004752 12 H -0.000171 0.000000 0.000000 0.000000 -0.004752 0.574689 13 H 0.000008 0.000000 0.000000 0.000000 -0.000152 -0.005216 14 H -0.000137 -0.000002 0.000000 0.000000 0.000017 -0.000170 15 H -0.011069 0.008574 0.000092 -0.000277 -0.000161 0.000016 13 14 15 1 C 0.000632 0.003381 -0.036186 2 C 0.004430 0.000797 0.005578 3 C -0.041150 0.004438 0.000232 4 C 0.361936 -0.041129 0.004528 5 C -0.041163 0.360732 -0.044709 6 C 0.004545 -0.039088 0.357484 7 C 0.000008 -0.000137 -0.011069 8 O 0.000000 -0.000002 0.008574 9 O 0.000000 0.000000 0.000092 10 H 0.000000 0.000000 -0.000277 11 H -0.000152 0.000017 -0.000161 12 H -0.005216 -0.000170 0.000016 13 H 0.570701 -0.005265 -0.000157 14 H -0.005265 0.577064 -0.005081 15 H -0.000157 -0.005081 0.564204 Mulliken atomic charges: 1 1 C 0.069744 2 C -0.154761 3 C -0.137153 4 C -0.116403 5 C -0.135587 6 C -0.160281 7 C 0.532772 8 O -0.583022 9 O -0.480447 10 H 0.404885 11 H 0.161804 12 H 0.146220 13 H 0.150850 14 H 0.144445 15 H 0.156934 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069744 2 C 0.007043 3 C 0.009067 4 C 0.034448 5 C 0.008858 6 C -0.003347 7 C 0.532772 8 O -0.178138 9 O -0.480447 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.233759 2 C 0.012047 3 C -0.054268 4 C 0.042435 5 C -0.062610 6 C 0.022269 7 C 1.278746 8 O -0.715545 9 O -0.778892 10 H 0.288373 11 H 0.064075 12 H 0.026407 13 H 0.031349 14 H 0.024720 15 H 0.054652 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.233759 2 C 0.076122 3 C -0.027860 4 C 0.073784 5 C -0.037890 6 C 0.076921 7 C 1.278746 8 O -0.427171 9 O -0.778892 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1177.8569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8753 Y= -1.3548 Z= 0.0001 Tot= 2.3135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9145 YY= -49.5541 ZZ= -53.0135 XY= -5.1588 XZ= 0.0008 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5795 YY= -1.0601 ZZ= -4.5194 XY= -5.1588 XZ= 0.0008 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.0759 YYY= -1.7362 ZZZ= -0.0003 XYY= -7.7883 XXY= -18.1293 XXZ= 0.0012 XZZ= 11.2798 YZZ= 0.2326 YYZ= 0.0003 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.6790 YYYY= -365.5956 ZZZZ= -50.3641 XXXY= -64.6044 XXXZ= 0.0103 YYYX= -6.9435 YYYZ= 0.0016 ZZZX= -0.0002 ZZZY= -0.0015 XXYY= -239.5066 XXZZ= -191.6890 YYZZ= -77.9312 XXYZ= 0.0040 YYXZ= 0.0012 ZZXY= -0.1132 N-N= 4.042859734793D+02 E-N=-1.789578253780D+03 KE= 4.169372564257D+02 Exact polarizability: 107.132 0.858 84.193 0.000 0.001 27.583 Approx polarizability: 165.576 6.351 150.902 0.000 0.002 42.009 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001161414 -0.000032764 -0.000001036 2 6 -0.000176026 0.000174396 -0.000008498 3 6 0.000178669 0.000320851 0.000005461 4 6 -0.000296619 0.000018254 -0.000004511 5 6 0.000256386 -0.000332745 -0.000001294 6 6 -0.000233804 -0.000141514 0.000006337 7 6 -0.003828941 0.000351450 0.000003633 8 8 0.001539949 -0.001012450 -0.000000751 9 8 0.002020201 0.000409075 0.000000113 10 1 -0.000488427 0.000272607 -0.000000550 11 1 -0.000149067 0.000073494 0.000002582 12 1 -0.000016516 -0.000146843 -0.000001299 13 1 0.000190345 0.000012061 0.000002204 14 1 -0.000031412 0.000148527 0.000001104 15 1 -0.000126153 -0.000114397 -0.000003494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003828941 RMS 0.000741860 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2859734793 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 404.2859734793 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) = -420.821326796 A.U. after 11 cycles Convg = 0.3753D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 147 NOA= 32 NOB= 32 NVA= 115 NVB= 115 **** Warning!!: The largest alpha MO coefficient is 0.10804045D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 72.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19150 -19.13354 -10.31824 -10.21012 -10.20930 Alpha occ. eigenvalues -- -10.20563 -10.20458 -10.20425 -10.20316 -1.09960 Alpha occ. eigenvalues -- -1.00791 -0.86809 -0.77344 -0.75835 -0.66205 Alpha occ. eigenvalues -- -0.61919 -0.58801 -0.53537 -0.49353 -0.47243 Alpha occ. eigenvalues -- -0.45867 -0.44449 -0.44341 -0.43398 -0.39796 Alpha occ. eigenvalues -- -0.37352 -0.36713 -0.35458 -0.31428 -0.27328 Alpha occ. eigenvalues -- -0.26517 -0.26334 Alpha virt. eigenvalues -- -0.04886 -0.01235 0.05759 0.07804 0.09404 Alpha virt. eigenvalues -- 0.13491 0.15106 0.16728 0.17479 0.18570 Alpha virt. eigenvalues -- 0.24273 0.26826 0.28703 0.29494 0.30017 Alpha virt. eigenvalues -- 0.36479 0.37153 0.47772 0.50285 0.52580 Alpha virt. eigenvalues -- 0.54123 0.54195 0.55536 0.57987 0.58523 Alpha virt. eigenvalues -- 0.58759 0.59723 0.60759 0.62625 0.63068 Alpha virt. eigenvalues -- 0.64819 0.68044 0.69591 0.75205 0.76179 Alpha virt. eigenvalues -- 0.80021 0.81482 0.82092 0.82995 0.84381 Alpha virt. eigenvalues -- 0.86983 0.89466 0.91786 0.92922 0.93216 Alpha virt. eigenvalues -- 0.96829 0.99724 1.04466 1.04646 1.07905 Alpha virt. eigenvalues -- 1.09263 1.14586 1.17074 1.23928 1.25878 Alpha virt. eigenvalues -- 1.29957 1.30382 1.33489 1.40260 1.41853 Alpha virt. eigenvalues -- 1.43490 1.44912 1.47298 1.47772 1.49699 Alpha virt. eigenvalues -- 1.52234 1.67694 1.69451 1.76281 1.76730 Alpha virt. eigenvalues -- 1.78048 1.82939 1.86259 1.88046 1.89695 Alpha virt. eigenvalues -- 1.90079 1.93135 1.96884 2.01153 2.04492 Alpha virt. eigenvalues -- 2.06928 2.13287 2.13880 2.13890 2.14877 Alpha virt. eigenvalues -- 2.26057 2.27755 2.29480 2.30797 2.38832 Alpha virt. eigenvalues -- 2.47497 2.48040 2.58379 2.59995 2.60414 Alpha virt. eigenvalues -- 2.65228 2.69103 2.71443 2.73337 2.74819 Alpha virt. eigenvalues -- 2.82083 2.87779 2.97465 3.08944 3.15949 Alpha virt. eigenvalues -- 3.41914 3.86386 4.06875 4.09330 4.10204 Alpha virt. eigenvalues -- 4.22090 4.30485 4.37190 4.47716 4.70452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923996 0.517412 -0.020082 -0.035488 -0.013830 0.499474 2 C 0.517412 5.005484 0.491006 -0.030564 -0.042623 -0.076669 3 C -0.020082 0.491006 4.909110 0.538016 -0.025591 -0.041158 4 C -0.035488 -0.030564 0.538016 4.856479 0.543592 -0.033760 5 C -0.013830 -0.042623 -0.025591 0.543592 4.891077 0.503203 6 C 0.499474 -0.076669 -0.041158 -0.033760 0.503203 5.007949 7 C 0.294892 -0.044128 0.007580 0.000250 0.004815 -0.034753 8 O -0.090481 0.004584 -0.000055 -0.000002 0.000321 0.000551 9 O -0.090992 0.001330 0.000861 -0.000010 -0.000064 0.004057 10 H 0.011043 -0.000272 0.000002 0.000001 0.000009 -0.000489 11 H -0.039366 0.356079 -0.043035 0.004317 0.000250 0.005663 12 H 0.003451 -0.039071 0.359659 -0.044378 0.004517 0.000823 13 H 0.000603 0.004643 -0.043829 0.358762 -0.043723 0.004759 14 H 0.003398 0.000795 0.004544 -0.044160 0.358841 -0.038442 15 H -0.033209 0.005533 0.000261 0.004437 -0.045111 0.357433 7 8 9 10 11 12 1 C 0.294892 -0.090481 -0.090992 0.011043 -0.039366 0.003451 2 C -0.044128 0.004584 0.001330 -0.000272 0.356079 -0.039071 3 C 0.007580 -0.000055 0.000861 0.000002 -0.043035 0.359659 4 C 0.000250 -0.000002 -0.000010 0.000001 0.004317 -0.044378 5 C 0.004815 0.000321 -0.000064 0.000009 0.000250 0.004517 6 C -0.034753 0.000551 0.004057 -0.000489 0.005663 0.000823 7 C 4.412479 0.278483 0.570680 -0.008874 -0.009755 -0.000169 8 O 0.278483 8.254581 -0.095304 0.221736 0.000320 0.000000 9 O 0.570680 -0.095304 8.053163 0.010916 0.013170 0.000001 10 H -0.008874 0.221736 0.010916 0.347732 -0.000031 0.000000 11 H -0.009755 0.000320 0.013170 -0.000031 0.548183 -0.004753 12 H -0.000169 0.000000 0.000001 0.000000 -0.004753 0.592443 13 H 0.000008 0.000000 0.000000 0.000000 -0.000156 -0.005591 14 H -0.000138 -0.000002 0.000000 0.000000 0.000017 -0.000177 15 H -0.010659 0.008914 0.000095 -0.000272 -0.000158 0.000016 13 14 15 1 C 0.000603 0.003398 -0.033209 2 C 0.004643 0.000795 0.005533 3 C -0.043829 0.004544 0.000261 4 C 0.358762 -0.044160 0.004437 5 C -0.043723 0.358841 -0.045111 6 C 0.004759 -0.038442 0.357433 7 C 0.000008 -0.000138 -0.010659 8 O 0.000000 -0.000002 0.008914 9 O 0.000000 0.000000 0.000095 10 H 0.000000 0.000000 -0.000272 11 H -0.000156 0.000017 -0.000158 12 H -0.005591 -0.000177 0.000016 13 H 0.603626 -0.005630 -0.000161 14 H -0.005630 0.593668 -0.005079 15 H -0.000161 -0.005079 0.552272 Mulliken atomic charges: 1 1 C 0.069177 2 C -0.153540 3 C -0.137289 4 C -0.117491 5 C -0.135681 6 C -0.158642 7 C 0.539289 8 O -0.583646 9 O -0.467903 10 H 0.418500 11 H 0.169256 12 H 0.133228 13 H 0.126688 14 H 0.132364 15 H 0.165688 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069177 2 C 0.015716 3 C -0.004061 4 C 0.009198 5 C -0.003318 6 C 0.007047 7 C 0.539289 8 O -0.165145 9 O -0.467903 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.199574 2 C 0.002443 3 C -0.047299 4 C 0.030098 5 C -0.055772 6 C 0.011610 7 C 1.248475 8 O -0.718425 9 O -0.752153 10 H 0.307330 11 H 0.070565 12 H 0.015432 13 H 0.011108 14 H 0.014384 15 H 0.061779 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.199574 2 C 0.073008 3 C -0.031866 4 C 0.041206 5 C -0.041388 6 C 0.073389 7 C 1.248475 8 O -0.411096 9 O -0.752153 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1178.4965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8510 Y= -1.3464 Z= 0.0001 Tot= 1.5928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7356 YY= -49.5747 ZZ= -53.0320 XY= -5.1660 XZ= 0.0008 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0452 YY= -0.7940 ZZ= -4.2512 XY= -5.1660 XZ= 0.0008 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.8897 YYY= -1.7237 ZZZ= -0.0003 XYY= -5.8936 XXY= -18.2314 XXZ= 0.0012 XZZ= 11.8454 YZZ= 0.2384 YYZ= 0.0003 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -884.5963 YYYY= -366.2655 ZZZZ= -50.4089 XXXY= -65.3990 XXXZ= 0.0100 YYYX= -6.9372 YYYZ= 0.0015 ZZZX= -0.0002 ZZZY= -0.0015 XXYY= -241.2230 XXZZ= -192.3781 YYZZ= -77.9563 XXYZ= 0.0037 YYXZ= 0.0011 ZZXY= -0.1066 N-N= 4.042859734793D+02 E-N=-1.789488796459D+03 KE= 4.169298256237D+02 Exact polarizability: 106.169 0.910 84.398 0.000 0.001 27.587 Approx polarizability: 163.464 6.388 151.576 0.000 0.002 42.014 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001099062 0.000001263 -0.000001052 2 6 0.000152370 -0.000145573 -0.000008458 3 6 -0.000157207 -0.000304871 0.000005321 4 6 0.000276412 -0.000016423 -0.000004318 5 6 -0.000252112 0.000318234 -0.000001286 6 6 0.000230288 0.000147923 0.000006391 7 6 0.003816365 -0.000407714 0.000003649 8 8 -0.001582759 0.001025063 -0.000001003 9 8 -0.001982522 -0.000372210 0.000000206 10 1 0.000527356 -0.000278176 -0.000000447 11 1 0.000158560 -0.000073447 0.000002598 12 1 0.000009581 0.000162647 -0.000001270 13 1 -0.000236244 -0.000005362 0.000002109 14 1 0.000019124 -0.000152499 0.000001063 15 1 0.000119850 0.000101144 -0.000003501 ------------------------------------------------------------------- Cartesian Forces: Max 0.003816365 RMS 0.000738752 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2859734793 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 404.2859734793 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) = -420.823304036 A.U. after 10 cycles Convg = 0.5036D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 147 NOA= 32 NOB= 32 NVA= 115 NVB= 115 **** Warning!!: The largest alpha MO coefficient is 0.10762778D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 72.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19499 -19.13756 -10.32155 -10.20852 -10.20479 Alpha occ. eigenvalues -- -10.20230 -10.20220 -10.20140 -10.19935 -1.10337 Alpha occ. eigenvalues -- -1.01201 -0.86526 -0.77112 -0.75522 -0.66165 Alpha occ. eigenvalues -- -0.61641 -0.58674 -0.53371 -0.49338 -0.47405 Alpha occ. eigenvalues -- -0.45577 -0.44650 -0.44289 -0.43091 -0.39975 Alpha occ. eigenvalues -- -0.37090 -0.36442 -0.35171 -0.31816 -0.27755 Alpha occ. eigenvalues -- -0.26261 -0.26039 Alpha virt. eigenvalues -- -0.04816 -0.00917 0.05785 0.07569 0.09605 Alpha virt. eigenvalues -- 0.13995 0.15533 0.16931 0.17866 0.18975 Alpha virt. eigenvalues -- 0.24193 0.26951 0.28877 0.29729 0.30138 Alpha virt. eigenvalues -- 0.36592 0.37280 0.47840 0.50406 0.52860 Alpha virt. eigenvalues -- 0.54247 0.54408 0.55877 0.58299 0.58841 Alpha virt. eigenvalues -- 0.58886 0.60252 0.61091 0.62454 0.63357 Alpha virt. eigenvalues -- 0.65137 0.67838 0.69825 0.74819 0.76365 Alpha virt. eigenvalues -- 0.79524 0.81810 0.82528 0.83277 0.84629 Alpha virt. eigenvalues -- 0.87314 0.89358 0.92058 0.92869 0.93357 Alpha virt. eigenvalues -- 0.96862 0.99662 1.03940 1.04745 1.07950 Alpha virt. eigenvalues -- 1.09517 1.14761 1.17225 1.24216 1.25874 Alpha virt. eigenvalues -- 1.29850 1.30443 1.33444 1.39986 1.42188 Alpha virt. eigenvalues -- 1.43775 1.45140 1.47539 1.48147 1.50002 Alpha virt. eigenvalues -- 1.51947 1.67543 1.69221 1.76332 1.76693 Alpha virt. eigenvalues -- 1.77669 1.82847 1.86132 1.88339 1.89472 Alpha virt. eigenvalues -- 1.90262 1.93103 1.97144 2.01132 2.04763 Alpha virt. eigenvalues -- 2.06868 2.13569 2.14004 2.14153 2.15174 Alpha virt. eigenvalues -- 2.26253 2.28030 2.29787 2.30745 2.38651 Alpha virt. eigenvalues -- 2.47380 2.47992 2.58637 2.60299 2.60424 Alpha virt. eigenvalues -- 2.65332 2.69017 2.71571 2.73619 2.74963 Alpha virt. eigenvalues -- 2.82105 2.87934 2.97095 3.08725 3.15966 Alpha virt. eigenvalues -- 3.42157 3.86011 4.07133 4.09592 4.10506 Alpha virt. eigenvalues -- 4.22030 4.30726 4.37203 4.47581 4.70650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922986 0.516553 -0.019599 -0.035682 -0.013535 0.498984 2 C 0.516553 5.009389 0.492163 -0.030312 -0.042563 -0.075909 3 C -0.019599 0.492163 4.909837 0.537510 -0.025986 -0.041294 4 C -0.035682 -0.030312 0.537510 4.851721 0.543452 -0.033904 5 C -0.013535 -0.042563 -0.025986 0.543452 4.883985 0.504261 6 C 0.498984 -0.075909 -0.041294 -0.033904 0.504261 5.005722 7 C 0.298712 -0.045022 0.007548 0.000218 0.004856 -0.035452 8 O -0.089230 0.004560 -0.000055 -0.000002 0.000307 0.000408 9 O -0.091703 0.000988 0.000854 -0.000010 -0.000065 0.004064 10 H 0.011208 -0.000280 0.000002 0.000001 0.000010 -0.000487 11 H -0.040747 0.355065 -0.044542 0.004456 0.000200 0.005826 12 H 0.003546 -0.040867 0.359370 -0.043453 0.004544 0.000809 13 H 0.000619 0.004539 -0.043466 0.360528 -0.041357 0.004640 14 H 0.003282 0.000815 0.004401 -0.041930 0.360990 -0.037239 15 H -0.034553 0.005430 0.000279 0.004391 -0.043295 0.358544 7 8 9 10 11 12 1 C 0.298712 -0.089230 -0.091703 0.011208 -0.040747 0.003546 2 C -0.045022 0.004560 0.000988 -0.000280 0.355065 -0.040867 3 C 0.007548 -0.000055 0.000854 0.000002 -0.044542 0.359370 4 C 0.000218 -0.000002 -0.000010 0.000001 0.004456 -0.043453 5 C 0.004856 0.000307 -0.000065 0.000010 0.000200 0.004544 6 C -0.035452 0.000408 0.004064 -0.000487 0.005826 0.000809 7 C 4.414110 0.279651 0.568984 -0.008895 -0.010288 -0.000172 8 O 0.279651 8.249338 -0.095368 0.220034 0.000321 0.000000 9 O 0.568984 -0.095368 8.068737 0.011104 0.013336 0.000000 10 H -0.008895 0.220034 0.011104 0.354644 -0.000032 0.000000 11 H -0.010288 0.000321 0.013336 -0.000032 0.565357 -0.004945 12 H -0.000172 0.000000 0.000000 0.000000 -0.004945 0.596785 13 H 0.000008 0.000000 0.000000 0.000000 -0.000156 -0.005505 14 H -0.000136 -0.000002 0.000000 0.000000 0.000017 -0.000173 15 H -0.010601 0.008474 0.000093 -0.000263 -0.000159 0.000016 13 14 15 1 C 0.000619 0.003282 -0.034553 2 C 0.004539 0.000815 0.005430 3 C -0.043466 0.004401 0.000279 4 C 0.360528 -0.041930 0.004391 5 C -0.041357 0.360990 -0.043295 6 C 0.004640 -0.037239 0.358544 7 C 0.000008 -0.000136 -0.010601 8 O 0.000000 -0.000002 0.008474 9 O 0.000000 0.000000 0.000093 10 H 0.000000 0.000000 -0.000263 11 H -0.000156 0.000017 -0.000159 12 H -0.005505 -0.000173 0.000016 13 H 0.586462 -0.005331 -0.000157 14 H -0.005331 0.571854 -0.004878 15 H -0.000157 -0.004878 0.546334 Mulliken atomic charges: 1 1 C 0.069160 2 C -0.154550 3 C -0.137021 4 C -0.116985 5 C -0.135802 6 C -0.158972 7 C 0.536479 8 O -0.578436 9 O -0.481014 10 H 0.412955 11 H 0.156291 12 H 0.130044 13 H 0.139176 14 H 0.148331 15 H 0.170345 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069160 2 C 0.001741 3 C -0.006978 4 C 0.022192 5 C 0.012529 6 C 0.011373 7 C 0.536479 8 O -0.165481 9 O -0.481014 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.218390 2 C 0.006307 3 C -0.053059 4 C 0.036571 5 C -0.057288 6 C 0.018407 7 C 1.267747 8 O -0.713736 9 O -0.774642 10 H 0.300128 11 H 0.061083 12 H 0.013003 13 H 0.021557 14 H 0.027711 15 H 0.064602 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.218390 2 C 0.067390 3 C -0.040055 4 C 0.058128 5 C -0.029577 6 C 0.083008 7 C 1.267747 8 O -0.413608 9 O -0.774642 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1178.1676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3660 Y= -1.7556 Z= 0.0001 Tot= 2.2244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3093 YY= -49.5700 ZZ= -53.0207 XY= -4.9548 XZ= 0.0009 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3240 YY= -0.9367 ZZ= -4.3874 XY= -4.9548 XZ= 0.0009 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.5328 YYY= -3.7941 ZZZ= -0.0003 XYY= -6.8743 XXY= -19.7660 XXZ= 0.0012 XZZ= 11.5622 YZZ= 0.0182 YYZ= 0.0003 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.1441 YYYY= -365.9083 ZZZZ= -50.3817 XXXY= -63.6449 XXXZ= 0.0104 YYYX= -5.2885 YYYZ= 0.0015 ZZZX= -0.0001 ZZZY= -0.0015 XXYY= -240.3934 XXZZ= -192.0222 YYZZ= -77.9436 XXYZ= 0.0039 YYXZ= 0.0013 ZZXY= 0.0431 N-N= 4.042859734793D+02 E-N=-1.789536840389D+03 KE= 4.169328791187D+02 Exact polarizability: 106.591 0.781 84.301 0.000 0.001 27.583 Approx polarizability: 164.413 6.135 151.233 0.000 0.002 42.007 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004524 0.000099996 -0.000001101 2 6 -0.000254789 -0.000024699 -0.000008402 3 6 0.000368116 -0.000105518 0.000005309 4 6 -0.000011391 -0.000075036 -0.000004415 5 6 -0.000342927 -0.000138881 -0.000001359 6 6 0.000264097 -0.000012564 0.000006451 7 6 0.000104364 -0.002771345 0.000003935 8 8 -0.000828482 0.001799749 -0.000001018 9 8 0.000582873 0.001650970 0.000000029 10 1 0.000113355 -0.000536667 -0.000000511 11 1 0.000116004 -0.000004094 0.000002563 12 1 -0.000139144 0.000129194 -0.000001242 13 1 0.000007364 -0.000121488 0.000002169 14 1 0.000123058 0.000118810 0.000001115 15 1 -0.000107021 -0.000008425 -0.000003524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771345 RMS 0.000587331 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2859734793 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 404.2859734793 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) = -420.821295675 A.U. after 10 cycles Convg = 0.5522D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 147 NOA= 32 NOB= 32 NVA= 115 NVB= 115 **** Warning!!: The largest alpha MO coefficient is 0.10818191D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 72.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19732 -19.13619 -10.32085 -10.20851 -10.20481 Alpha occ. eigenvalues -- -10.20457 -10.20205 -10.19978 -10.19874 -1.10442 Alpha occ. eigenvalues -- -1.01161 -0.86526 -0.77117 -0.75523 -0.66238 Alpha occ. eigenvalues -- -0.61647 -0.58767 -0.53408 -0.49268 -0.47441 Alpha occ. eigenvalues -- -0.45625 -0.44683 -0.44262 -0.43090 -0.40016 Alpha occ. eigenvalues -- -0.37107 -0.36409 -0.35166 -0.31867 -0.27604 Alpha occ. eigenvalues -- -0.26237 -0.26036 Alpha virt. eigenvalues -- -0.04785 -0.00916 0.05816 0.07234 0.09473 Alpha virt. eigenvalues -- 0.13974 0.15559 0.16941 0.17881 0.18927 Alpha virt. eigenvalues -- 0.24203 0.26875 0.28937 0.29896 0.30056 Alpha virt. eigenvalues -- 0.36635 0.37247 0.47802 0.50419 0.52878 Alpha virt. eigenvalues -- 0.54259 0.54423 0.55829 0.58281 0.58843 Alpha virt. eigenvalues -- 0.58857 0.60150 0.61089 0.62608 0.63351 Alpha virt. eigenvalues -- 0.65134 0.67897 0.69843 0.74670 0.76370 Alpha virt. eigenvalues -- 0.79570 0.81579 0.82487 0.83476 0.84692 Alpha virt. eigenvalues -- 0.87267 0.89345 0.91876 0.92626 0.93422 Alpha virt. eigenvalues -- 0.96897 0.99735 1.04164 1.04711 1.07989 Alpha virt. eigenvalues -- 1.09492 1.14688 1.17450 1.24212 1.25917 Alpha virt. eigenvalues -- 1.29851 1.30269 1.33293 1.39998 1.42188 Alpha virt. eigenvalues -- 1.43742 1.45139 1.47536 1.48150 1.50008 Alpha virt. eigenvalues -- 1.51937 1.67544 1.69020 1.76284 1.76753 Alpha virt. eigenvalues -- 1.77747 1.82854 1.86238 1.88338 1.89532 Alpha virt. eigenvalues -- 1.90277 1.93068 1.97140 2.01146 2.04804 Alpha virt. eigenvalues -- 2.06939 2.13561 2.13999 2.14178 2.15159 Alpha virt. eigenvalues -- 2.26265 2.28028 2.29792 2.30656 2.38492 Alpha virt. eigenvalues -- 2.47336 2.48014 2.58717 2.60203 2.60491 Alpha virt. eigenvalues -- 2.65317 2.69080 2.71474 2.73620 2.74926 Alpha virt. eigenvalues -- 2.82130 2.87909 2.97340 3.08753 3.15973 Alpha virt. eigenvalues -- 3.42167 3.85869 4.07130 4.09570 4.10521 Alpha virt. eigenvalues -- 4.22028 4.30753 4.37283 4.47613 4.70662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921826 0.518015 -0.019502 -0.035679 -0.013455 0.497799 2 C 0.518015 5.001447 0.492253 -0.030734 -0.042612 -0.075856 3 C -0.019502 0.492253 4.901870 0.537918 -0.025920 -0.041229 4 C -0.035679 -0.030734 0.537918 4.852087 0.542973 -0.033444 5 C -0.013455 -0.042612 -0.025920 0.542973 4.891845 0.504452 6 C 0.497799 -0.075856 -0.041229 -0.033444 0.504452 5.013083 7 C 0.297737 -0.044991 0.007631 0.000211 0.004852 -0.035738 8 O -0.089488 0.004506 -0.000057 -0.000001 0.000305 0.000345 9 O -0.090716 0.001058 0.000846 -0.000011 -0.000063 0.004076 10 H 0.011251 -0.000275 0.000002 0.000001 0.000010 -0.000519 11 H -0.040158 0.357568 -0.041414 0.004268 0.000275 0.005536 12 H 0.003343 -0.037680 0.361648 -0.042221 0.004376 0.000846 13 H 0.000619 0.004531 -0.041469 0.360445 -0.043491 0.004661 14 H 0.003501 0.000776 0.004582 -0.043325 0.358466 -0.040366 15 H -0.034787 0.005687 0.000211 0.004577 -0.046600 0.356240 7 8 9 10 11 12 1 C 0.297737 -0.089488 -0.090716 0.011251 -0.040158 0.003343 2 C -0.044991 0.004506 0.001058 -0.000275 0.357568 -0.037680 3 C 0.007631 -0.000057 0.000846 0.000002 -0.041414 0.361648 4 C 0.000211 -0.000001 -0.000011 0.000001 0.004268 -0.042221 5 C 0.004852 0.000305 -0.000063 0.000010 0.000275 0.004376 6 C -0.035738 0.000345 0.004076 -0.000519 0.005536 0.000846 7 C 4.421334 0.272004 0.571434 -0.008973 -0.009754 -0.000168 8 O 0.272004 8.267738 -0.095465 0.219057 0.000313 0.000000 9 O 0.571434 -0.095465 8.051864 0.011692 0.012503 0.000000 10 H -0.008973 0.219057 0.011692 0.357511 -0.000031 0.000000 11 H -0.009754 0.000313 0.012503 -0.000031 0.541105 -0.004568 12 H -0.000168 0.000000 0.000000 0.000000 -0.004568 0.570556 13 H 0.000008 0.000000 0.000000 0.000000 -0.000153 -0.005297 14 H -0.000139 -0.000002 0.000000 0.000000 0.000017 -0.000174 15 H -0.011136 0.009010 0.000094 -0.000287 -0.000159 0.000016 13 14 15 1 C 0.000619 0.003501 -0.034787 2 C 0.004531 0.000776 0.005687 3 C -0.041469 0.004582 0.000211 4 C 0.360445 -0.043325 0.004577 5 C -0.043491 0.358466 -0.046600 6 C 0.004661 -0.040366 0.356240 7 C 0.000008 -0.000139 -0.011136 8 O 0.000000 -0.000002 0.009010 9 O 0.000000 0.000000 0.000094 10 H 0.000000 0.000000 -0.000287 11 H -0.000153 0.000017 -0.000159 12 H -0.005297 -0.000174 0.000016 13 H 0.587328 -0.005560 -0.000161 14 H -0.005560 0.599135 -0.005290 15 H -0.000161 -0.005290 0.570416 Mulliken atomic charges: 1 1 C 0.069694 2 C -0.153692 3 C -0.137371 4 C -0.117064 5 C -0.135413 6 C -0.159887 7 C 0.535687 8 O -0.588266 9 O -0.467313 10 H 0.410561 11 H 0.174653 12 H 0.149322 13 H 0.138540 14 H 0.128379 15 H 0.152169 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069694 2 C 0.020961 3 C 0.011951 4 C 0.021476 5 C -0.007033 6 C -0.007718 7 C 0.535687 8 O -0.177705 9 O -0.467313 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.214830 2 C 0.008000 3 C -0.048245 4 C 0.035608 5 C -0.060842 6 C 0.015313 7 C 1.259512 8 O -0.720379 9 O -0.756235 10 H 0.295771 11 H 0.073478 12 H 0.028770 13 H 0.021008 14 H 0.011319 15 H 0.051751 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.214830 2 C 0.081479 3 C -0.019475 4 C 0.056616 5 C -0.049524 6 C 0.067065 7 C 1.259512 8 O -0.424608 9 O -0.756235 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1178.1825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3575 Y= -0.9458 Z= 0.0001 Tot= 1.6545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3321 YY= -49.5632 ZZ= -53.0248 XY= -5.3710 XZ= 0.0008 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3079 YY= -0.9231 ZZ= -4.3848 XY= -5.3710 XZ= 0.0008 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.4460 YYY= 0.3342 ZZZ= -0.0003 XYY= -6.7997 XXY= -16.5983 XXZ= 0.0012 XZZ= 11.5651 YZZ= 0.4527 YYZ= 0.0004 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.9459 YYYY= -366.0042 ZZZZ= -50.3913 XXXY= -66.3740 XXXZ= 0.0099 YYYX= -8.5956 YYYZ= 0.0015 ZZZX= -0.0002 ZZZY= -0.0015 XXYY= -240.3422 XXZZ= -192.0401 YYZZ= -77.9458 XXYZ= 0.0038 YYXZ= 0.0010 ZZXY= -0.2634 N-N= 4.042859734793D+02 E-N=-1.789530089591D+03 KE= 4.169340780288D+02 Exact polarizability: 106.643 0.985 84.295 0.000 0.001 27.587 Approx polarizability: 164.471 6.589 151.256 0.000 0.002 42.016 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023750 -0.000131509 -0.000000988 2 6 0.000268489 0.000032766 -0.000008551 3 6 -0.000371167 0.000100864 0.000005470 4 6 -0.000001585 0.000074565 -0.000004418 5 6 0.000317687 0.000146354 -0.000001218 6 6 -0.000227664 0.000042989 0.000006275 7 6 -0.000047348 0.002730571 0.000003345 8 8 0.000800413 -0.001772545 -0.000000739 9 8 -0.000586986 -0.001637398 0.000000293 10 1 -0.000113707 0.000523751 -0.000000485 11 1 -0.000105766 0.000025058 0.000002617 12 1 0.000133993 -0.000094908 -0.000001327 13 1 -0.000009434 0.000128614 0.000002147 14 1 -0.000134581 -0.000144155 0.000001051 15 1 0.000101406 -0.000025018 -0.000003472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730571 RMS 0.000578881 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2859734793 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 404.2859734793 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) = -420.822198499 A.U. after 8 cycles Convg = 0.4361D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 147 NOA= 32 NOB= 32 NVA= 115 NVB= 115 **** Warning!!: The largest alpha MO coefficient is 0.10790632D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 72.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19615 -19.13686 -10.32119 -10.20851 -10.20479 Alpha occ. eigenvalues -- -10.20338 -10.20103 -10.20069 -10.20006 -1.10388 Alpha occ. eigenvalues -- -1.01181 -0.86524 -0.77113 -0.75522 -0.66200 Alpha occ. eigenvalues -- -0.61642 -0.58720 -0.53387 -0.49301 -0.47420 Alpha occ. eigenvalues -- -0.45599 -0.44665 -0.44273 -0.43092 -0.39997 Alpha occ. eigenvalues -- -0.37096 -0.36427 -0.35173 -0.31841 -0.27679 Alpha occ. eigenvalues -- -0.26248 -0.26038 Alpha virt. eigenvalues -- -0.04801 -0.00915 0.05800 0.07411 0.09571 Alpha virt. eigenvalues -- 0.13979 0.15553 0.16935 0.18032 0.18765 Alpha virt. eigenvalues -- 0.24198 0.26915 0.28909 0.29818 0.30086 Alpha virt. eigenvalues -- 0.36613 0.37262 0.47820 0.50413 0.52871 Alpha virt. eigenvalues -- 0.54251 0.54418 0.55857 0.58304 0.58833 Alpha virt. eigenvalues -- 0.58879 0.60199 0.61079 0.62525 0.63361 Alpha virt. eigenvalues -- 0.65138 0.67869 0.69830 0.74751 0.76365 Alpha virt. eigenvalues -- 0.79546 0.81723 0.82582 0.83293 0.84654 Alpha virt. eigenvalues -- 0.87287 0.89353 0.91961 0.92751 0.93390 Alpha virt. eigenvalues -- 0.96879 0.99698 1.04051 1.04729 1.07968 Alpha virt. eigenvalues -- 1.09505 1.14727 1.17334 1.24215 1.25899 Alpha virt. eigenvalues -- 1.29851 1.30356 1.33366 1.39992 1.42190 Alpha virt. eigenvalues -- 1.43759 1.45139 1.47540 1.48148 1.50004 Alpha virt. eigenvalues -- 1.51943 1.67544 1.69122 1.76309 1.76724 Alpha virt. eigenvalues -- 1.77708 1.82852 1.86186 1.88339 1.89502 Alpha virt. eigenvalues -- 1.90271 1.93086 1.97141 2.01139 2.04784 Alpha virt. eigenvalues -- 2.06904 2.13567 2.14003 2.14166 2.15167 Alpha virt. eigenvalues -- 2.26260 2.28029 2.29790 2.30701 2.38573 Alpha virt. eigenvalues -- 2.47358 2.48003 2.58678 2.60252 2.60458 Alpha virt. eigenvalues -- 2.65325 2.69049 2.71523 2.73621 2.74945 Alpha virt. eigenvalues -- 2.82118 2.87922 2.97217 3.08740 3.15970 Alpha virt. eigenvalues -- 3.42162 3.85941 4.07136 4.09582 4.10510 Alpha virt. eigenvalues -- 4.22029 4.30740 4.37243 4.47597 4.70656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922387 0.517321 -0.019552 -0.035683 -0.013497 0.498421 2 C 0.517321 5.005319 0.492204 -0.030524 -0.042581 -0.075889 3 C -0.019552 0.492204 4.905758 0.537753 -0.025955 -0.041255 4 C -0.035683 -0.030524 0.537753 4.851842 0.543248 -0.033677 5 C -0.013497 -0.042581 -0.025955 0.543248 4.887814 0.504354 6 C 0.498421 -0.075889 -0.041255 -0.033677 0.504354 5.009310 7 C 0.298206 -0.045002 0.007589 0.000214 0.004852 -0.035588 8 O -0.089356 0.004533 -0.000056 -0.000001 0.000306 0.000377 9 O -0.091204 0.001025 0.000850 -0.000010 -0.000064 0.004071 10 H 0.011229 -0.000278 0.000002 0.000001 0.000010 -0.000503 11 H -0.040462 0.356404 -0.042953 0.004361 0.000238 0.005678 12 H 0.003443 -0.039249 0.360599 -0.042837 0.004459 0.000828 13 H 0.000618 0.004535 -0.042470 0.360487 -0.042425 0.004650 14 H 0.003390 0.000796 0.004490 -0.042626 0.359825 -0.038778 15 H -0.034681 0.005556 0.000246 0.004483 -0.044921 0.357476 7 8 9 10 11 12 1 C 0.298206 -0.089356 -0.091204 0.011229 -0.040462 0.003443 2 C -0.045002 0.004533 0.001025 -0.000278 0.356404 -0.039249 3 C 0.007589 -0.000056 0.000850 0.000002 -0.042953 0.360599 4 C 0.000214 -0.000001 -0.000010 0.000001 0.004361 -0.042837 5 C 0.004852 0.000306 -0.000064 0.000010 0.000238 0.004459 6 C -0.035588 0.000377 0.004071 -0.000503 0.005678 0.000828 7 C 4.417737 0.275827 0.570192 -0.008937 -0.010012 -0.000170 8 O 0.275827 8.258541 -0.095415 0.219555 0.000317 0.000000 9 O 0.570192 -0.095415 8.060318 0.011395 0.012915 0.000000 10 H -0.008937 0.219555 0.011395 0.356072 -0.000031 0.000000 11 H -0.010012 0.000317 0.012915 -0.000031 0.553063 -0.004753 12 H -0.000170 0.000000 0.000000 0.000000 -0.004753 0.583497 13 H 0.000008 0.000000 0.000000 0.000000 -0.000154 -0.005399 14 H -0.000137 -0.000002 0.000000 0.000000 0.000017 -0.000174 15 H -0.010862 0.008741 0.000093 -0.000275 -0.000159 0.000016 13 14 15 1 C 0.000618 0.003390 -0.034681 2 C 0.004535 0.000796 0.005556 3 C -0.042470 0.004490 0.000246 4 C 0.360487 -0.042626 0.004483 5 C -0.042425 0.359825 -0.044921 6 C 0.004650 -0.038778 0.357476 7 C 0.000008 -0.000137 -0.010862 8 O 0.000000 -0.000002 0.008741 9 O 0.000000 0.000000 0.000093 10 H 0.000000 0.000000 -0.000275 11 H -0.000154 0.000017 -0.000159 12 H -0.005399 -0.000174 0.000016 13 H 0.586897 -0.005444 -0.000159 14 H -0.005444 0.585304 -0.005080 15 H -0.000159 -0.005080 0.558213 Mulliken atomic charges: 1 1 C 0.069420 2 C -0.154171 3 C -0.137250 4 C -0.117029 5 C -0.135664 6 C -0.159476 7 C 0.536083 8 O -0.583367 9 O -0.474167 10 H 0.411761 11 H 0.165531 12 H 0.139740 13 H 0.138855 14 H 0.138418 15 H 0.161313 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069420 2 C 0.011360 3 C 0.002490 4 C 0.021826 5 C 0.002755 6 C 0.001838 7 C 0.536083 8 O -0.171606 9 O -0.474167 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.216631 2 C 0.007143 3 C -0.050725 4 C 0.036135 5 C -0.059139 6 C 0.016848 7 C 1.263689 8 O -0.717097 9 O -0.765466 10 H 0.297953 11 H 0.067311 12 H 0.020928 13 H 0.021278 14 H 0.019561 15 H 0.058210 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.216631 2 C 0.074454 3 C -0.029797 4 C 0.057414 5 C -0.039577 6 C 0.075059 7 C 1.263689 8 O -0.419144 9 O -0.765466 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1178.1728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3620 Y= -1.3507 Z= -0.1324 Tot= 1.9227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3202 YY= -49.5640 ZZ= -53.0228 XY= -5.1628 XZ= 0.0424 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3155 YY= -0.9283 ZZ= -4.3871 XY= -5.1628 XZ= 0.0424 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.4858 YYY= -1.7301 ZZZ= -0.1551 XYY= -6.8404 XXY= -18.1822 XXZ= -0.4740 XZZ= 11.5635 YZZ= 0.2354 YYZ= -0.1988 XYZ= -0.0076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.5359 YYYY= -365.9260 ZZZZ= -50.3866 XXXY= -65.0091 XXXZ= 0.2944 YYYX= -6.9412 YYYZ= -0.0028 ZZZX= 0.0599 ZZZY= -0.0042 XXYY= -240.3559 XXZZ= -192.0309 YYZZ= -77.9434 XXYZ= -0.0104 YYXZ= 0.0958 ZZXY= -0.1100 N-N= 4.042859734793D+02 E-N=-1.789533716093D+03 KE= 4.169334636715D+02 Exact polarizability: 106.616 0.883 84.294 -0.001 -0.001 27.585 Approx polarizability: 164.442 6.364 151.236 -0.007 -0.010 42.011 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011698 -0.000015991 -0.000018738 2 6 0.000004332 0.000002672 0.000143728 3 6 0.000000067 -0.000000886 0.000228176 4 6 -0.000003384 0.000000666 0.000152052 5 6 -0.000009316 0.000001750 0.000222407 6 6 0.000014551 0.000016068 0.000170497 7 6 0.000030603 -0.000017426 -0.000587084 8 8 -0.000012965 0.000021661 0.000716925 9 8 -0.000005079 -0.000005759 0.000694356 10 1 -0.000002155 -0.000005839 -0.000651391 11 1 0.000001320 -0.000001176 -0.000210596 12 1 0.000002467 0.000004057 -0.000218872 13 1 -0.000001253 0.000003760 -0.000206667 14 1 -0.000000766 0.000001477 -0.000215979 15 1 -0.000006724 -0.000005034 -0.000218813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716925 RMS 0.000219716 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. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2859734793 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 147 RedAO= T NBF= 147 NBsUse= 147 1.00D-06 NBFU= 147 The nuclear repulsion energy is now 404.2859734793 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) = -420.822198698 A.U. after 8 cycles Convg = 0.3535D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 147 NOA= 32 NOB= 32 NVA= 115 NVB= 115 **** Warning!!: The largest alpha MO coefficient is 0.10790747D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 72.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19615 -19.13686 -10.32119 -10.20851 -10.20479 Alpha occ. eigenvalues -- -10.20338 -10.20103 -10.20069 -10.20006 -1.10388 Alpha occ. eigenvalues -- -1.01181 -0.86524 -0.77113 -0.75522 -0.66200 Alpha occ. eigenvalues -- -0.61642 -0.58720 -0.53387 -0.49301 -0.47420 Alpha occ. eigenvalues -- -0.45599 -0.44665 -0.44273 -0.43092 -0.39997 Alpha occ. eigenvalues -- -0.37096 -0.36427 -0.35173 -0.31841 -0.27679 Alpha occ. eigenvalues -- -0.26248 -0.26038 Alpha virt. eigenvalues -- -0.04801 -0.00915 0.05800 0.07411 0.09571 Alpha virt. eigenvalues -- 0.13979 0.15553 0.16935 0.18032 0.18765 Alpha virt. eigenvalues -- 0.24198 0.26915 0.28909 0.29818 0.30086 Alpha virt. eigenvalues -- 0.36613 0.37262 0.47820 0.50413 0.52871 Alpha virt. eigenvalues -- 0.54251 0.54418 0.55857 0.58304 0.58833 Alpha virt. eigenvalues -- 0.58879 0.60199 0.61079 0.62525 0.63361 Alpha virt. eigenvalues -- 0.65138 0.67869 0.69830 0.74751 0.76365 Alpha virt. eigenvalues -- 0.79546 0.81723 0.82582 0.83293 0.84654 Alpha virt. eigenvalues -- 0.87286 0.89353 0.91961 0.92751 0.93390 Alpha virt. eigenvalues -- 0.96879 0.99698 1.04051 1.04728 1.07968 Alpha virt. eigenvalues -- 1.09505 1.14727 1.17334 1.24215 1.25899 Alpha virt. eigenvalues -- 1.29851 1.30356 1.33366 1.39992 1.42190 Alpha virt. eigenvalues -- 1.43759 1.45139 1.47540 1.48148 1.50004 Alpha virt. eigenvalues -- 1.51942 1.67544 1.69123 1.76309 1.76724 Alpha virt. eigenvalues -- 1.77708 1.82852 1.86185 1.88339 1.89502 Alpha virt. eigenvalues -- 1.90271 1.93086 1.97141 2.01139 2.04784 Alpha virt. eigenvalues -- 2.06904 2.13567 2.14003 2.14166 2.15167 Alpha virt. eigenvalues -- 2.26260 2.28029 2.29790 2.30701 2.38573 Alpha virt. eigenvalues -- 2.47358 2.48003 2.58678 2.60252 2.60458 Alpha virt. eigenvalues -- 2.65325 2.69049 2.71523 2.73621 2.74945 Alpha virt. eigenvalues -- 2.82118 2.87922 2.97217 3.08739 3.15970 Alpha virt. eigenvalues -- 3.42162 3.85941 4.07136 4.09582 4.10510 Alpha virt. eigenvalues -- 4.22029 4.30740 4.37243 4.47597 4.70656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922386 0.517322 -0.019551 -0.035683 -0.013498 0.498420 2 C 0.517322 5.005315 0.492203 -0.030525 -0.042580 -0.075889 3 C -0.019551 0.492203 4.905761 0.537753 -0.025955 -0.041255 4 C -0.035683 -0.030525 0.537753 4.851840 0.543248 -0.033677 5 C -0.013498 -0.042580 -0.025955 0.543248 4.887813 0.504354 6 C 0.498420 -0.075889 -0.041255 -0.033677 0.504354 5.009315 7 C 0.298206 -0.045002 0.007589 0.000214 0.004852 -0.035588 8 O -0.089356 0.004533 -0.000056 -0.000001 0.000306 0.000377 9 O -0.091204 0.001025 0.000850 -0.000010 -0.000064 0.004071 10 H 0.011229 -0.000278 0.000002 0.000001 0.000010 -0.000503 11 H -0.040462 0.356405 -0.042953 0.004361 0.000238 0.005678 12 H 0.003443 -0.039248 0.360598 -0.042837 0.004459 0.000828 13 H 0.000618 0.004535 -0.042470 0.360487 -0.042425 0.004650 14 H 0.003390 0.000796 0.004490 -0.042626 0.359825 -0.038778 15 H -0.034680 0.005556 0.000246 0.004483 -0.044921 0.357475 7 8 9 10 11 12 1 C 0.298206 -0.089356 -0.091204 0.011229 -0.040462 0.003443 2 C -0.045002 0.004533 0.001025 -0.000278 0.356405 -0.039248 3 C 0.007589 -0.000056 0.000850 0.000002 -0.042953 0.360598 4 C 0.000214 -0.000001 -0.000010 0.000001 0.004361 -0.042837 5 C 0.004852 0.000306 -0.000064 0.000010 0.000238 0.004459 6 C -0.035588 0.000377 0.004071 -0.000503 0.005678 0.000828 7 C 4.417738 0.275828 0.570191 -0.008937 -0.010013 -0.000170 8 O 0.275828 8.258538 -0.095415 0.219555 0.000317 0.000000 9 O 0.570191 -0.095415 8.060321 0.011395 0.012915 0.000000 10 H -0.008937 0.219555 0.011395 0.356071 -0.000031 0.000000 11 H -0.010013 0.000317 0.012915 -0.000031 0.553064 -0.004753 12 H -0.000170 0.000000 0.000000 0.000000 -0.004753 0.583494 13 H 0.000008 0.000000 0.000000 0.000000 -0.000154 -0.005399 14 H -0.000137 -0.000002 0.000000 0.000000 0.000017 -0.000174 15 H -0.010862 0.008741 0.000093 -0.000275 -0.000159 0.000016 13 14 15 1 C 0.000618 0.003390 -0.034680 2 C 0.004535 0.000796 0.005556 3 C -0.042470 0.004490 0.000246 4 C 0.360487 -0.042626 0.004483 5 C -0.042425 0.359825 -0.044921 6 C 0.004650 -0.038778 0.357475 7 C 0.000008 -0.000137 -0.010862 8 O 0.000000 -0.000002 0.008741 9 O 0.000000 0.000000 0.000093 10 H 0.000000 0.000000 -0.000275 11 H -0.000154 0.000017 -0.000159 12 H -0.005399 -0.000174 0.000016 13 H 0.586900 -0.005444 -0.000159 14 H -0.005444 0.585306 -0.005080 15 H -0.000159 -0.005080 0.558212 Mulliken atomic charges: 1 1 C 0.069421 2 C -0.154167 3 C -0.137252 4 C -0.117027 5 C -0.135663 6 C -0.159478 7 C 0.536082 8 O -0.583365 9 O -0.474169 10 H 0.411761 11 H 0.165531 12 H 0.139742 13 H 0.138853 14 H 0.138417 15 H 0.161314 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069421 2 C 0.011364 3 C 0.002490 4 C 0.021827 5 C 0.002753 6 C 0.001836 7 C 0.536082 8 O -0.171604 9 O -0.474169 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.216631 2 C 0.007145 3 C -0.050726 4 C 0.036137 5 C -0.059139 6 C 0.016847 7 C 1.263690 8 O -0.717095 9 O -0.765469 10 H 0.297953 11 H 0.067311 12 H 0.020929 13 H 0.021277 14 H 0.019560 15 H 0.058211 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.216631 2 C 0.074456 3 C -0.029797 4 C 0.057414 5 C -0.039579 6 C 0.075058 7 C 1.263690 8 O -0.419142 9 O -0.765469 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1178.1728 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3620 Y= -1.3506 Z= 0.1326 Tot= 1.9227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.3202 YY= -49.5640 ZZ= -53.0228 XY= -5.1628 XZ= -0.0407 YZ= 0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3154 YY= -0.9283 ZZ= -4.3871 XY= -5.1628 XZ= -0.0407 YZ= 0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.4860 YYY= -1.7300 ZZZ= 0.1545 XYY= -6.8404 XXY= -18.1822 XXZ= 0.4764 XZZ= 11.5635 YZZ= 0.2355 YYZ= 0.1994 XYZ= 0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -878.5365 YYYY= -365.9260 ZZZZ= -50.3866 XXXY= -65.0096 XXXZ= -0.2741 YYYX= -6.9415 YYYZ= 0.0058 ZZZX= -0.0602 ZZZY= 0.0011 XXYY= -240.3560 XXZZ= -192.0309 YYZZ= -77.9434 XXYZ= 0.0181 YYXZ= -0.0936 ZZXY= -0.1101 N-N= 4.042859734793D+02 E-N=-1.789533714067D+03 KE= 4.169334633924D+02 Exact polarizability: 106.616 0.884 84.294 0.002 0.003 27.585 Approx polarizability: 164.442 6.364 151.236 0.007 0.013 42.011 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011697 -0.000015913 0.000016650 2 6 0.000004354 0.000002684 -0.000160679 3 6 0.000000054 -0.000000858 -0.000217395 4 6 -0.000003330 0.000000731 -0.000160883 5 6 -0.000009291 0.000001785 -0.000224987 6 6 0.000014570 0.000016067 -0.000157772 7 6 0.000030572 -0.000018124 0.000594364 8 8 -0.000013189 0.000021973 -0.000718681 9 8 -0.000004908 -0.000005451 -0.000694035 10 1 -0.000002115 -0.000005806 0.000650395 11 1 0.000001293 -0.000001218 0.000215775 12 1 0.000002474 0.000004018 0.000216303 13 1 -0.000001281 0.000003749 0.000210982 14 1 -0.000000788 0.000001425 0.000218145 15 1 -0.000006717 -0.000005063 0.000211817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718681 RMS 0.000220235 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.4570659940D-04 Isotropic polarizability= 72.84 Bohr**3. 1 2 3 1 0.106625D+03 2 0.883102D+00 0.842959D+02 3 0.467890D-03 0.120511D-02 0.275850D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.5122337246D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 3.8306564500D-03 Max difference in off-diagonal hyperpolarizabilities= 2.2439397448D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.254640D+03 K= 2 block: 1 2 1 -0.136463D+02 2 -0.539982D+02 0.150175D+01 K= 3 block: 1 2 3 1 -0.554784D-02 2 -0.202039D-02 -0.226074D-03 3 -0.980827D+00 -0.100434D+01 0.921423D-03 Full mass-weighted force constant matrix: Low frequencies --- -4.8325 -0.0006 -0.0003 0.0008 11.6320 17.3916 Low frequencies --- 71.0563 160.3078 216.0492 Diagonal vibrational polarizability: 12.4828332 6.2291825 17.5815608 Diagonal vibrational hyperpolarizability: -79.9225545 -7.7948755 0.0525872 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 -- 71.0488 160.3078 216.0490 Red. masses -- 7.0547 4.5364 5.5412 Frc consts -- 0.0210 0.0687 0.1524 IR Inten -- 0.8975 0.4718 1.3636 Raman Activ -- 1.2423 3.1144 0.0639 Depolar (P) -- 0.7500 0.7500 0.7037 Depolar (U) -- 0.8571 0.8571 0.8261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.29 0.00 -0.22 0.00 2 6 0.00 0.00 0.17 0.00 0.00 0.23 0.13 -0.14 0.00 3 6 0.00 0.00 0.20 0.00 0.00 -0.05 0.13 0.06 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.26 -0.01 0.14 0.00 5 6 0.00 0.00 -0.20 0.00 0.00 -0.05 -0.15 0.05 0.00 6 6 0.00 0.00 -0.19 0.00 0.00 0.23 -0.13 -0.15 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 0.03 -0.01 -0.05 0.00 8 8 0.00 0.00 0.39 0.00 0.00 -0.12 0.28 0.10 0.00 9 8 0.00 0.00 -0.38 0.00 0.00 -0.16 -0.26 0.10 0.00 10 1 0.00 0.00 0.30 0.00 0.00 -0.38 0.23 0.34 0.00 11 1 0.00 0.00 0.30 0.00 0.00 0.30 0.26 -0.22 0.00 12 1 0.00 0.00 0.37 0.00 0.00 -0.15 0.26 0.13 0.00 13 1 0.00 0.00 0.02 0.00 0.00 -0.55 -0.01 0.27 0.00 14 1 0.00 0.00 -0.36 0.00 0.00 -0.17 -0.28 0.12 0.00 15 1 0.00 0.00 -0.33 0.00 0.00 0.31 -0.25 -0.22 0.00 4 5 6 A A A Frequencies -- 383.9431 416.4828 437.3011 Red. masses -- 7.9029 2.9552 3.1681 Frc consts -- 0.6864 0.3020 0.3570 IR Inten -- 5.4847 0.4188 6.7864 Raman Activ -- 3.7868 0.0441 0.9331 Depolar (P) -- 0.3405 0.7500 0.7500 Depolar (U) -- 0.5080 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 0.27 2 6 0.18 0.04 0.00 0.00 0.00 0.21 0.00 0.00 -0.11 3 6 0.22 0.06 0.00 0.00 0.00 -0.22 0.00 0.00 -0.11 4 6 0.31 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.21 5 6 0.20 -0.06 0.00 0.00 0.00 0.20 0.00 0.00 -0.15 6 6 0.16 -0.09 0.00 0.00 0.00 -0.22 0.00 0.00 -0.07 7 6 -0.20 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.16 8 8 -0.35 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 9 8 -0.33 0.09 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 10 1 -0.31 -0.26 0.00 0.00 0.00 -0.09 0.00 0.00 -0.46 11 1 0.32 -0.04 0.00 0.00 0.00 0.44 0.00 0.00 -0.34 12 1 0.16 0.02 0.00 0.00 0.00 -0.46 0.00 0.00 -0.29 13 1 0.31 0.03 0.00 0.00 0.00 0.02 0.00 0.00 0.44 14 1 0.10 0.00 0.00 0.00 0.00 0.41 0.00 0.00 -0.36 15 1 0.25 -0.03 0.00 0.00 0.00 -0.49 0.00 0.00 -0.26 7 8 9 A A A Frequencies -- 497.4039 611.7124 632.0731 Red. masses -- 7.2206 1.2792 6.3231 Frc consts -- 1.0525 0.2820 1.4884 IR Inten -- 5.7639 64.8543 0.7501 Raman Activ -- 0.9879 7.9593 5.9106 Depolar (P) -- 0.5468 0.7500 0.7487 Depolar (U) -- 0.7070 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.17 0.00 0.00 0.00 -0.06 -0.04 0.14 0.00 2 6 -0.09 0.23 0.00 0.00 0.00 -0.04 0.22 0.24 0.00 3 6 -0.10 0.07 0.00 0.00 0.00 0.05 0.26 -0.20 0.00 4 6 0.06 -0.04 0.00 0.00 0.00 -0.06 0.04 -0.14 0.00 5 6 0.14 0.03 0.00 0.00 0.00 0.04 -0.24 -0.27 0.00 6 6 0.10 0.19 0.00 0.00 0.00 -0.03 -0.24 0.18 0.00 7 6 -0.08 -0.27 0.00 0.00 0.00 0.08 -0.03 -0.01 0.00 8 8 0.29 -0.16 0.00 0.00 0.00 0.05 0.01 0.06 0.00 9 8 -0.30 -0.17 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 10 1 0.20 0.28 0.00 0.00 0.00 -0.96 -0.01 0.17 0.00 11 1 -0.17 0.28 0.00 0.00 0.00 0.03 0.12 0.30 0.00 12 1 -0.25 -0.02 0.00 0.00 0.00 0.17 0.08 -0.31 0.00 13 1 0.06 -0.17 0.00 0.00 0.00 -0.07 0.03 0.27 0.00 14 1 0.23 -0.02 0.00 0.00 0.00 0.15 -0.13 -0.33 0.00 15 1 0.26 0.28 0.00 0.00 0.00 0.04 -0.07 0.28 0.00 10 11 12 A A A Frequencies -- 637.6870 704.9594 730.3362 Red. masses -- 4.8256 2.3075 1.8224 Frc consts -- 1.1562 0.6756 0.5727 IR Inten -- 51.8928 1.6214 128.4815 Raman Activ -- 0.2486 1.0432 0.2788 Depolar (P) -- 0.4186 0.7500 0.7500 Depolar (U) -- 0.5902 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.04 0.00 0.00 0.00 0.14 0.00 0.00 -0.01 2 6 -0.05 0.08 0.00 0.00 0.00 -0.12 0.00 0.00 0.06 3 6 -0.03 0.16 0.00 0.00 0.00 0.17 0.00 0.00 0.01 4 6 0.19 0.03 0.00 0.00 0.00 -0.11 0.00 0.00 0.08 5 6 0.03 -0.10 0.00 0.00 0.00 0.17 0.00 0.00 0.01 6 6 0.01 -0.18 0.00 0.00 0.00 -0.12 0.00 0.00 0.07 7 6 -0.19 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.21 8 8 0.03 0.21 0.00 0.00 0.00 -0.03 0.00 0.00 0.07 9 8 0.15 -0.21 0.00 0.00 0.00 -0.02 0.00 0.00 0.07 10 1 -0.07 0.74 0.00 0.00 0.00 0.29 0.00 0.00 -0.38 11 1 0.14 -0.03 0.00 0.00 0.00 -0.49 0.00 0.00 -0.27 12 1 -0.15 0.08 0.00 0.00 0.00 -0.07 0.00 0.00 -0.47 13 1 0.19 -0.02 0.00 0.00 0.00 -0.56 0.00 0.00 -0.39 14 1 -0.17 0.01 0.00 0.00 0.00 -0.07 0.00 0.00 -0.50 15 1 0.13 -0.11 0.00 0.00 0.00 -0.49 0.00 0.00 -0.29 13 14 15 A A A Frequencies -- 778.3435 818.0761 868.6828 Red. masses -- 4.7528 2.8104 1.2463 Frc consts -- 1.6965 1.1082 0.5541 IR Inten -- 9.9332 0.0405 0.0623 Raman Activ -- 12.8562 0.1171 5.1501 Depolar (P) -- 0.1393 0.7500 0.7500 Depolar (U) -- 0.2445 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 0.00 2 6 0.08 -0.16 0.00 0.00 0.00 0.05 0.00 0.00 -0.07 3 6 0.10 -0.20 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 4 6 -0.18 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.01 5 6 0.10 0.20 0.00 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.07 0.17 0.00 0.00 0.00 0.06 0.00 0.00 0.07 7 6 -0.17 -0.06 0.00 0.00 0.00 0.28 0.00 0.00 0.00 8 8 -0.07 0.18 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 9 8 -0.02 -0.18 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 10 1 -0.15 0.60 0.00 0.00 0.00 0.13 0.00 0.00 0.01 11 1 -0.03 -0.11 0.00 0.00 0.00 0.07 0.00 0.00 0.44 12 1 0.34 -0.06 0.00 0.00 0.00 -0.49 0.00 0.00 0.55 13 1 -0.18 -0.01 0.00 0.00 0.00 -0.54 0.00 0.00 0.04 14 1 0.35 0.07 0.00 0.00 0.00 -0.53 0.00 0.00 -0.50 15 1 -0.04 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 16 17 18 A A A Frequencies -- 957.9527 985.5857 1010.2445 Red. masses -- 1.4079 1.3529 1.2761 Frc consts -- 0.7612 0.7743 0.7674 IR Inten -- 1.3258 0.1095 0.1051 Raman Activ -- 2.2345 0.0326 0.4624 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.02 2 6 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 0.06 3 6 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.09 4 6 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.08 5 6 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.07 6 6 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.04 7 6 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.02 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 -0.43 0.00 0.00 0.57 0.00 0.00 -0.43 12 1 0.00 0.00 -0.16 0.00 0.00 -0.36 0.00 0.00 0.54 13 1 0.00 0.00 0.62 0.00 0.00 -0.20 0.00 0.00 -0.50 14 1 0.00 0.00 0.09 0.00 0.00 0.53 0.00 0.00 0.42 15 1 0.00 0.00 -0.60 0.00 0.00 -0.45 0.00 0.00 -0.27 19 20 21 A A A Frequencies -- 1020.0978 1054.0014 1103.8687 Red. masses -- 6.3051 2.4576 1.8862 Frc consts -- 3.8657 1.6086 1.3542 IR Inten -- 0.8498 11.2761 60.4552 Raman Activ -- 24.3539 10.4777 0.2039 Depolar (P) -- 0.1015 0.1071 0.6353 Depolar (U) -- 0.1842 0.1934 0.7770 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.06 0.00 0.00 0.08 -0.06 0.00 2 6 -0.18 -0.36 0.00 0.06 -0.06 0.00 0.09 0.07 0.00 3 6 -0.03 0.05 0.00 -0.05 0.21 0.00 -0.09 0.06 0.00 4 6 0.39 0.01 0.00 -0.14 -0.01 0.00 0.02 -0.08 0.00 5 6 -0.02 -0.05 0.00 -0.03 -0.20 0.00 0.03 0.06 0.00 6 6 -0.20 0.35 0.00 0.05 0.07 0.00 -0.09 0.02 0.00 7 6 0.02 -0.01 0.00 0.02 -0.02 0.00 0.07 -0.07 0.00 8 8 0.00 0.01 0.00 -0.02 0.03 0.00 -0.04 0.09 0.00 9 8 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.02 -0.03 0.00 10 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.14 0.00 11 1 -0.17 -0.38 0.00 0.38 -0.24 0.00 0.34 -0.05 0.00 12 1 -0.01 0.05 0.00 0.25 0.41 0.00 -0.40 -0.12 0.00 13 1 0.40 0.00 0.00 -0.16 -0.04 0.00 0.04 -0.52 0.00 14 1 0.01 -0.05 0.00 0.31 -0.40 0.00 0.15 0.00 0.00 15 1 -0.18 0.38 0.00 0.31 0.23 0.00 -0.52 -0.23 0.00 22 23 24 A A A Frequencies -- 1129.0611 1194.8671 1202.8121 Red. masses -- 2.8148 1.1060 1.2772 Frc consts -- 2.1141 0.9303 1.0887 IR Inten -- 49.8064 0.5205 130.9917 Raman Activ -- 0.9014 7.6389 14.1912 Depolar (P) -- 0.1745 0.7419 0.1515 Depolar (U) -- 0.2971 0.8518 0.2631 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.02 0.00 0.00 0.00 0.00 0.08 0.01 0.00 2 6 -0.06 0.02 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 3 6 -0.03 0.01 0.00 -0.04 -0.03 0.00 0.01 0.04 0.00 4 6 0.03 0.05 0.00 0.00 0.07 0.00 0.01 0.00 0.00 5 6 -0.10 -0.08 0.00 0.03 -0.02 0.00 0.03 -0.04 0.00 6 6 0.08 -0.05 0.00 0.01 0.00 0.00 -0.04 -0.03 0.00 7 6 0.11 -0.12 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 8 8 -0.07 0.15 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 9 8 -0.07 -0.08 0.00 0.00 0.00 0.00 0.01 0.02 0.00 10 1 -0.01 -0.16 0.00 0.00 -0.02 0.00 -0.09 0.42 0.00 11 1 -0.63 0.35 0.00 0.18 -0.11 0.00 -0.38 0.22 0.00 12 1 -0.05 0.00 0.00 -0.45 -0.28 0.00 0.22 0.17 0.00 13 1 0.02 0.34 0.00 -0.02 0.69 0.00 0.01 0.03 0.00 14 1 -0.41 0.08 0.00 0.37 -0.20 0.00 0.36 -0.22 0.00 15 1 0.09 -0.07 0.00 -0.09 -0.06 0.00 -0.50 -0.31 0.00 25 26 27 A A A Frequencies -- 1224.2196 1353.7838 1368.4413 Red. masses -- 1.5757 1.6187 3.7818 Frc consts -- 1.3914 1.7479 4.1726 IR Inten -- 130.3988 3.6305 4.4634 Raman Activ -- 21.7676 0.2722 1.0789 Depolar (P) -- 0.3794 0.2979 0.7393 Depolar (U) -- 0.5501 0.4590 0.8501 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.00 0.00 0.19 0.00 0.01 0.13 0.00 2 6 0.06 -0.02 0.00 -0.02 -0.02 0.00 0.23 -0.10 0.00 3 6 -0.06 0.01 0.00 -0.06 -0.06 0.00 -0.15 -0.08 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.23 0.00 5 6 -0.06 -0.01 0.00 0.07 -0.06 0.00 0.15 -0.08 0.00 6 6 0.04 0.01 0.00 0.01 -0.02 0.00 -0.21 -0.11 0.00 7 6 -0.06 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 8 8 -0.02 -0.09 0.00 0.01 0.01 0.00 0.01 0.00 0.00 9 8 0.01 0.03 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 10 1 -0.14 0.65 0.00 0.03 -0.11 0.00 0.03 -0.08 0.00 11 1 0.24 -0.13 0.00 0.43 -0.27 0.00 -0.43 0.27 0.00 12 1 -0.37 -0.18 0.00 0.38 0.20 0.00 -0.10 -0.05 0.00 13 1 0.00 -0.07 0.00 0.00 0.18 0.00 0.01 -0.44 0.00 14 1 -0.45 0.19 0.00 -0.37 0.17 0.00 0.06 -0.03 0.00 15 1 0.12 0.05 0.00 -0.44 -0.31 0.00 0.43 0.29 0.00 28 29 30 A A A Frequencies -- 1394.9643 1498.5152 1543.3067 Red. masses -- 2.7224 2.2570 2.2617 Frc consts -- 3.1213 2.9861 3.1738 IR Inten -- 120.5003 16.7030 1.6574 Raman Activ -- 13.3506 1.6542 1.0557 Depolar (P) -- 0.2938 0.4784 0.2573 Depolar (U) -- 0.4542 0.6472 0.4093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 -0.01 0.17 0.00 -0.15 0.01 0.00 2 6 -0.04 0.03 0.00 -0.09 -0.06 0.00 0.07 -0.10 0.00 3 6 0.00 -0.05 0.00 0.14 -0.01 0.00 0.12 0.11 0.00 4 6 0.01 0.01 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 5 6 0.05 0.02 0.00 -0.15 0.00 0.00 0.11 -0.11 0.00 6 6 -0.05 -0.03 0.00 0.08 -0.07 0.00 0.07 0.10 0.00 7 6 0.26 -0.20 0.00 0.04 -0.02 0.00 0.04 -0.03 0.00 8 8 -0.10 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 0.09 0.00 -0.02 -0.02 0.00 0.01 0.02 0.00 10 1 -0.22 0.82 0.00 0.00 0.01 0.00 -0.01 0.04 0.00 11 1 0.12 -0.06 0.00 0.13 -0.20 0.00 -0.40 0.15 0.00 12 1 0.22 0.08 0.00 -0.27 -0.28 0.00 -0.45 -0.23 0.00 13 1 0.01 0.06 0.00 0.02 -0.65 0.00 -0.13 -0.03 0.00 14 1 0.09 0.00 0.00 0.36 -0.29 0.00 -0.44 0.18 0.00 15 1 0.19 0.12 0.00 -0.07 -0.18 0.00 -0.42 -0.19 0.00 31 32 33 A A A Frequencies -- 1642.3925 1663.1607 1821.1063 Red. masses -- 5.6720 5.5338 9.7815 Frc consts -- 9.0144 9.0186 19.1129 IR Inten -- 4.4856 17.8002 298.2998 Raman Activ -- 4.4232 66.8206 55.0748 Depolar (P) -- 0.6725 0.5386 0.2501 Depolar (U) -- 0.8042 0.7001 0.4002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.30 0.00 -0.21 0.01 0.00 -0.06 -0.09 0.00 2 6 -0.09 0.18 0.00 0.30 -0.09 0.00 -0.01 0.04 0.00 3 6 -0.07 -0.21 0.00 -0.27 -0.06 0.00 0.00 -0.02 0.00 4 6 0.00 0.37 0.00 0.14 -0.02 0.00 0.00 0.02 0.00 5 6 0.05 -0.20 0.00 -0.28 0.07 0.00 0.02 -0.02 0.00 6 6 0.12 0.20 0.00 0.28 0.08 0.00 -0.01 0.03 0.00 7 6 -0.05 -0.02 0.00 0.03 -0.01 0.00 0.42 0.58 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.07 0.00 9 8 0.03 0.03 0.00 0.00 0.01 0.00 -0.24 -0.37 0.00 10 1 0.00 -0.03 0.00 0.00 0.03 0.00 -0.11 0.50 0.00 11 1 0.27 -0.01 0.00 -0.32 0.28 0.00 0.06 0.01 0.00 12 1 0.25 -0.04 0.00 0.22 0.25 0.00 0.04 0.01 0.00 13 1 0.02 -0.52 0.00 0.15 0.04 0.00 0.00 -0.02 0.00 14 1 -0.22 -0.08 0.00 0.26 -0.23 0.00 -0.03 0.01 0.00 15 1 -0.32 -0.06 0.00 -0.28 -0.28 0.00 -0.03 0.03 0.00 34 35 36 A A A Frequencies -- 3187.5912 3199.7849 3209.8879 Red. masses -- 1.0858 1.0899 1.0948 Frc consts -- 6.5004 6.5749 6.6460 IR Inten -- 0.4671 15.5175 21.7315 Raman Activ -- 57.3730 102.7520 139.2973 Depolar (P) -- 0.7437 0.7484 0.1443 Depolar (U) -- 0.8530 0.8561 0.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 3 6 0.02 -0.03 0.00 -0.03 0.05 0.00 0.02 -0.04 0.00 4 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 6 0.02 0.04 0.00 0.03 0.05 0.00 0.02 0.04 0.00 6 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 -0.08 0.00 0.08 0.15 0.00 -0.11 -0.20 0.00 12 1 -0.24 0.39 0.00 0.36 -0.58 0.00 -0.25 0.41 0.00 13 1 0.72 0.02 0.00 -0.03 0.00 0.00 -0.68 -0.02 0.00 14 1 -0.24 -0.43 0.00 -0.33 -0.60 0.00 -0.22 -0.41 0.00 15 1 -0.05 0.08 0.00 -0.08 0.14 0.00 -0.10 0.16 0.00 37 38 39 A A A Frequencies -- 3227.9123 3232.2319 3700.1138 Red. masses -- 1.0932 1.0934 1.0642 Frc consts -- 6.7108 6.7300 8.5840 IR Inten -- 5.2156 3.1207 71.4545 Raman Activ -- 75.5839 123.5412 154.5614 Depolar (P) -- 0.1746 0.1703 0.3140 Depolar (U) -- 0.2973 0.2911 0.4779 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 -0.04 -0.07 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.04 -0.07 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 0.00 0.00 0.00 -0.06 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.17 0.00 11 1 0.46 0.82 0.00 -0.06 -0.11 0.00 0.00 0.00 0.00 12 1 -0.15 0.24 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 13 1 -0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.12 0.22 0.00 0.00 0.00 0.00 15 1 -0.08 0.13 0.00 -0.50 0.81 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 122.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 466.600251476.721381943.32163 X 0.99995 -0.01018 0.00000 Y 0.01018 0.99995 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) 0.18563 0.05865 0.04457 Rotational constants (GHZ): 3.86785 1.22213 0.92869 Zero-point vibrational energy 304391.7 (Joules/Mol) 72.75135 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.22 230.65 310.85 552.41 599.23 (Kelvin) 629.18 715.65 880.12 909.41 917.49 1014.28 1050.79 1119.86 1177.03 1249.84 1378.28 1418.04 1453.51 1467.69 1516.47 1588.22 1624.47 1719.15 1730.58 1761.38 1947.79 1968.88 2007.04 2156.03 2220.47 2363.03 2392.91 2620.16 4586.23 4603.77 4618.31 4644.24 4650.46 5323.63 Zero-point correction= 0.115937 (Hartree/Particle) Thermal correction to Energy= 0.123028 Thermal correction to Enthalpy= 0.123972 Thermal correction to Gibbs Free Energy= 0.083944 Sum of electronic and zero-point Energies= -420.706213 Sum of electronic and thermal Energies= -420.699121 Sum of electronic and thermal Enthalpies= -420.698177 Sum of electronic and thermal Free Energies= -420.738206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.201 27.186 84.247 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.312 Rotational 0.889 2.981 28.684 Vibrational 75.424 21.224 15.252 Vibration 1 0.598 1.968 4.124 Vibration 2 0.622 1.891 2.546 Vibration 3 0.645 1.817 1.992 Vibration 4 0.753 1.504 1.024 Vibration 5 0.780 1.434 0.904 Vibration 6 0.798 1.389 0.835 Vibration 7 0.853 1.256 0.665 Vibration 8 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.244736D-38 -38.611301 -88.905807 Total V=0 0.519694D+15 14.715748 33.884262 Vib (Bot) 0.111498D-51 -51.952733 -119.625589 Vib (Bot) 1 0.290242D+01 0.462760 1.065544 Vib (Bot) 2 0.126099D+01 0.100711 0.231897 Vib (Bot) 3 0.917055D+00 -0.037605 -0.086588 Vib (Bot) 4 0.469615D+00 -0.328258 -0.755841 Vib (Bot) 5 0.422731D+00 -0.373936 -0.861019 Vib (Bot) 6 0.396162D+00 -0.402128 -0.925933 Vib (Bot) 7 0.331182D+00 -0.479933 -1.105086 Vib (Bot) 8 0.241156D+00 -0.617701 -1.422310 Vib (V=0) 0.236764D+02 1.374316 3.164480 Vib (V=0) 1 0.344517D+01 0.537211 1.236973 Vib (V=0) 2 0.185650D+01 0.268695 0.618693 Vib (V=0) 3 0.154450D+01 0.188789 0.434703 Vib (V=0) 4 0.118596D+01 0.074069 0.170551 Vib (V=0) 5 0.115475D+01 0.062489 0.143887 Vib (V=0) 6 0.113792D+01 0.056112 0.129203 Vib (V=0) 7 0.109973D+01 0.041288 0.095069 Vib (V=0) 8 0.105512D+01 0.023301 0.053653 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529897D+08 7.724191 17.785608 Rotational 0.414229D+06 5.617240 12.934174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011214 0.000015791 -0.000002295 2 6 -0.000004244 -0.000002808 -0.000008239 3 6 -0.000000115 0.000001431 0.000005310 4 6 0.000003007 -0.000001031 -0.000004408 5 6 0.000009120 -0.000001983 -0.000001311 6 6 -0.000014101 -0.000016093 0.000007696 7 6 -0.000030122 0.000016995 0.000003008 8 8 0.000013268 -0.000021773 0.000000361 9 8 0.000005641 0.000006599 -0.000000375 10 1 0.000002055 0.000005763 -0.000000921 11 1 -0.000000904 0.000002022 0.000002475 12 1 -0.000002865 -0.000003500 -0.000001005 13 1 0.000000556 -0.000003620 0.000002398 14 1 0.000000452 -0.000002000 0.000001213 15 1 0.000007037 0.000004207 -0.000003907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030122 RMS 0.000008497 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000011( 1) 0.000016( 16) -0.000002( 31) 2 C -0.000004( 2) -0.000003( 17) -0.000008( 32) 3 C 0.000000( 3) 0.000001( 18) 0.000005( 33) 4 C 0.000003( 4) -0.000001( 19) -0.000004( 34) 5 C 0.000009( 5) -0.000002( 20) -0.000001( 35) 6 C -0.000014( 6) -0.000016( 21) 0.000008( 36) 7 C -0.000030( 7) 0.000017( 22) 0.000003( 37) 8 O 0.000013( 8) -0.000022( 23) 0.000000( 38) 9 O 0.000006( 9) 0.000007( 24) 0.000000( 39) 10 H 0.000002( 10) 0.000006( 25) -0.000001( 40) 11 H -0.000001( 11) 0.000002( 26) 0.000002( 41) 12 H -0.000003( 12) -0.000004( 27) -0.000001( 42) 13 H 0.000001( 13) -0.000004( 28) 0.000002( 43) 14 H 0.000000( 14) -0.000002( 29) 0.000001( 44) 15 H 0.000007( 15) 0.000004( 30) -0.000004( 45) ------------------------------------------------------------------------ Internal Forces: Max 0.000030122 RMS 0.000008497 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 --- 0.00170 0.00457 0.00963 0.01516 0.01836 Eigenvalues --- 0.02879 0.03155 0.04053 0.04885 0.05353 Eigenvalues --- 0.05543 0.05985 0.07534 0.07915 0.08365 Eigenvalues --- 0.09363 0.10273 0.14131 0.17521 0.18619 Eigenvalues --- 0.19314 0.23851 0.26343 0.30364 0.31423 Eigenvalues --- 0.42071 0.45465 0.59457 0.69138 0.74284 Eigenvalues --- 0.83896 0.90918 1.01087 1.04032 1.09134 Eigenvalues --- 1.13246 1.28428 1.29202 1.65598 Angle between quadratic step and forces= 77.64 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000008 0.000011 0.000002 0.000006 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.41593 0.00001 0.00000 -0.00002 -0.00002 -0.41594 Y1 -0.05270 0.00002 0.00000 0.00008 0.00007 -0.05263 Z1 0.01053 0.00000 0.00000 -0.00005 -0.00004 0.01049 X2 0.97613 0.00000 0.00000 -0.00003 -0.00002 0.97611 Y2 -2.30240 0.00000 0.00000 0.00006 0.00006 -2.30234 Z2 0.13871 -0.00001 0.00000 -0.00016 -0.00015 0.13856 X3 3.60545 0.00000 0.00000 -0.00003 -0.00002 3.60543 Y3 -2.22939 0.00000 0.00000 0.00001 0.00002 -2.22937 Z3 0.08991 0.00001 0.00000 -0.00008 -0.00010 0.08981 X4 4.85707 0.00000 0.00000 0.00004 0.00003 4.85710 Y4 0.08972 0.00000 0.00000 -0.00001 0.00000 0.08972 Z4 -0.08699 0.00000 0.00000 0.00001 -0.00001 -0.08700 X5 3.47534 0.00001 0.00000 0.00005 0.00004 3.47538 Y5 2.33555 0.00000 0.00000 -0.00001 0.00000 2.33554 Z5 -0.21504 0.00000 0.00000 0.00008 0.00007 -0.21498 X6 0.84272 -0.00001 0.00000 0.00002 0.00001 0.84273 Y6 2.27189 -0.00002 0.00000 0.00003 0.00003 2.27192 Z6 -0.16686 0.00001 0.00000 0.00005 0.00005 -0.16681 X7 -3.21777 -0.00003 0.00000 -0.00006 -0.00005 -3.21783 Y7 -0.23717 0.00002 0.00000 0.00000 -0.00002 -0.23719 Z7 0.06952 0.00000 0.00000 0.00006 0.00009 0.06961 X8 -4.38137 0.00001 0.00000 -0.00006 -0.00007 -4.38145 Y8 2.04851 -0.00002 0.00000 -0.00011 -0.00014 2.04836 Z8 -0.06447 0.00000 0.00000 -0.00024 -0.00020 -0.06467 X9 -4.40745 0.00001 0.00000 0.00008 0.00009 -4.40736 Y9 -2.19550 0.00001 0.00000 -0.00005 -0.00008 -2.19558 Z9 0.22073 0.00000 0.00000 0.00036 0.00040 0.22113 X10 -6.18702 0.00000 0.00000 -0.00007 -0.00008 -6.18710 Y10 1.68607 0.00001 0.00000 -0.00002 -0.00006 1.68601 Z10 -0.01010 0.00000 0.00000 -0.00016 -0.00011 -0.01020 X11 -0.03874 0.00000 0.00000 -0.00006 -0.00004 -0.03879 Y11 -4.07885 0.00000 0.00000 0.00009 0.00008 -4.07878 Z11 0.27505 0.00000 0.00000 -0.00012 -0.00011 0.27493 X12 4.68066 0.00000 0.00000 -0.00011 -0.00009 4.68057 Y12 -3.97547 0.00000 0.00000 -0.00005 -0.00003 -3.97550 Z12 0.18949 0.00000 0.00000 -0.00016 -0.00018 0.18931 X13 6.90974 0.00000 0.00000 0.00004 0.00004 6.90978 Y13 0.14662 0.00000 0.00000 -0.00007 -0.00005 0.14657 Z13 -0.12515 0.00000 0.00000 0.00014 0.00011 -0.12504 X14 4.45028 0.00000 0.00000 0.00005 0.00003 4.45031 Y14 4.13715 0.00000 0.00000 0.00000 0.00001 4.13716 Z14 -0.35256 0.00000 0.00000 0.00020 0.00018 -0.35238 X15 -0.24236 0.00001 0.00000 0.00018 0.00016 -0.24220 Y15 4.00740 0.00000 0.00000 0.00013 0.00012 4.00751 Z15 -0.26542 0.00000 0.00000 -0.00002 -0.00001 -0.26543 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-3.453458D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H6O2|PCUSER|09-Jan-2011|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Benzoic acid||0,1|C,-0.2200987743 ,-0.0278893291,0.0055695922|C,0.516546656,-1.2183762706,0.0734020169|C ,1.9079239262,-1.1797405399,0.0475784424|C,2.5702481164,0.0474778496,- 0.0460326676|C,1.8390725745,1.2359175765,-0.113796242|C,0.4459468318,1 .2022346341,-0.0882990737|C,-1.7027729856,-0.1255047537,0.0367877926|O ,-2.3185229408,1.0840221726,-0.0341174607|O,-2.3323242771,-1.161806455 9,0.116806164|H,-3.274029504,0.8922298633,-0.0053427955|H,-0.020501778 8,-2.1584362901,0.1455480303|H,2.4769008053,-2.1037285245,0.1002724092 |H,3.6564769639,0.0775855713,-0.0662261177|H,2.3549842728,2.1892860018 ,-0.1865658019|H,-0.1282510864,2.1206226432,-0.1404545162||Version=x86 -Win32-G03RevB.04|State=1-A|HF=-420.8221493|RMSD=9.274e-009|RMSF=8.497 e-006|Dipole=0.5339161,0.531479,-0.0445741|DipoleDeriv=-0.5978003,-0.0 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Job cpu time: 0 days 1 hours 9 minutes 26.0 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 14:15:06 2011.