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= 3728. 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; ------------------------------------------ Phthalic acid (o-Benzenedicarboxylic acid) ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.24939 -0.69198 0.01872 C 0.28185 0.71628 -0.03174 C 1.51381 1.37506 -0.05932 C 2.70706 0.65561 0.00297 C 2.67635 -0.73615 0.08608 C 1.45304 -1.40492 0.08766 C -1.03707 -1.43039 -0.14024 O -0.98877 -2.67974 0.38894 O -2.019 -1.00744 -0.71212 C -0.93845 1.5878 -0.02125 O -1.79889 1.26279 0.96896 O -1.09658 2.54231 -0.75042 H -1.85149 -3.08539 0.18221 H -2.56149 1.8638 0.87124 H 1.52343 2.45861 -0.11917 H 3.65669 1.18286 -0.01218 H 3.60158 -1.30292 0.13639 H 1.42129 -2.48816 0.12122 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 0.249389 -0.691975 0.018720 2 6 0 0.281845 0.716278 -0.031736 3 6 0 1.513809 1.375061 -0.059320 4 6 0 2.707062 0.655612 0.002975 5 6 0 2.676351 -0.736153 0.086082 6 6 0 1.453042 -1.404919 0.087663 7 6 0 -1.037066 -1.430392 -0.140240 8 8 0 -0.988765 -2.679738 0.388942 9 8 0 -2.019004 -1.007444 -0.712123 10 6 0 -0.938446 1.587803 -0.021247 11 8 0 -1.798888 1.262789 0.968965 12 8 0 -1.096584 2.542307 -0.750420 13 1 0 -1.851490 -3.085391 0.182213 14 1 0 -2.561494 1.863798 0.871239 15 1 0 1.523426 2.458606 -0.119171 16 1 0 3.656688 1.182865 -0.012182 17 1 0 3.601583 -1.302919 0.136394 18 1 0 1.421290 -2.488159 0.121221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409531 0.000000 3 C 2.424353 1.397316 0.000000 4 C 2.802927 2.426224 1.394754 0.000000 5 C 2.428299 2.803051 2.414512 1.394581 0.000000 6 C 1.400651 2.425991 2.784526 2.413612 1.394179 7 C 1.491809 2.521804 3.792635 4.288405 3.784529 8 O 2.370926 3.650253 4.785939 4.993262 4.159607 9 O 2.404009 2.954328 4.310830 5.060911 4.770440 10 C 2.570980 1.499592 2.461760 3.762884 4.298726 11 O 2.986554 2.372663 3.470438 4.648160 4.980263 12 O 3.586614 2.398115 2.941808 4.312186 5.067847 13 H 3.188865 4.364583 5.592782 5.899799 5.101912 14 H 3.893563 3.196365 4.208670 5.474603 5.900105 15 H 3.401228 2.141232 1.085240 2.160255 3.402624 16 H 3.889173 3.407000 2.151996 1.086284 2.157161 17 H 3.409444 3.889226 3.401276 2.157269 1.086190 18 H 2.147123 3.404431 3.868543 3.398601 2.155445 6 7 8 9 10 6 C 0.000000 7 C 2.500645 0.000000 8 O 2.770985 1.357657 0.000000 9 O 3.585073 1.212493 2.251734 0.000000 10 C 3.832422 3.022149 4.287504 2.894861 0.000000 11 O 4.297489 3.010637 4.066478 2.833454 1.351486 12 O 4.773213 4.019727 5.345983 3.667841 1.211520 13 H 3.708485 1.872507 0.975493 2.268427 4.765898 14 H 5.235934 3.768111 4.832164 3.323456 1.872696 15 H 3.869697 4.656272 5.742113 4.991383 2.613178 16 H 3.400389 5.373717 6.054819 6.123793 4.612950 17 H 2.151513 4.648639 4.799032 5.691950 5.384513 18 H 1.084225 2.689005 2.432436 3.837005 4.711912 11 12 13 14 15 11 O 0.000000 12 O 2.255368 0.000000 13 H 4.419096 5.754187 0.000000 14 H 0.975874 2.288256 5.047111 0.000000 15 H 3.694833 2.696281 6.497445 4.245148 0.000000 16 H 5.543676 4.998667 6.971070 6.317427 2.487924 17 H 6.036648 6.135550 5.737187 6.967899 4.305011 18 H 5.015758 5.692543 3.327386 5.946817 4.953656 16 17 18 16 H 0.000000 17 H 2.490829 0.000000 18 H 4.300141 2.481673 0.000000 Stoichiometry C8H6O4 Framework group C1[X(C8H6O4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343369 0.650634 -0.012167 2 6 0 -0.179130 -0.749267 -0.003184 3 6 0 -1.307126 -1.573924 -0.010685 4 6 0 -2.589474 -1.025895 0.013527 5 6 0 -2.753548 0.358788 0.037852 6 6 0 -1.635193 1.191049 0.018897 7 6 0 0.829786 1.554024 -0.194062 8 8 0 0.601838 2.805085 0.281456 9 8 0 1.867879 1.248985 -0.741285 10 6 0 1.150246 -1.441002 0.051930 11 8 0 1.945025 -0.958870 1.032944 12 8 0 1.448407 -2.393245 -0.635175 13 1 0 1.402250 3.318215 0.063227 14 1 0 2.784907 -1.451202 0.965586 15 1 0 -1.165294 -2.649765 -0.024686 16 1 0 -3.456330 -1.680551 0.014668 17 1 0 -3.749127 0.792625 0.058257 18 1 0 -1.754744 2.268596 0.006782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1292160 1.0504101 0.5885712 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.648873858627 1.229519969896 -0.022991421600 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 -0.648873858627 1.229519969896 -0.022991421600 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 -0.648873858627 1.229519969896 -0.022991421600 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.648873858627 1.229519969896 -0.022991421600 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.338507077333 -1.415908981074 -0.006015966355 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 -0.338507077333 -1.415908981074 -0.006015966355 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 -0.338507077333 -1.415908981074 -0.006015966355 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.338507077333 -1.415908981074 -0.006015966355 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.470110159772 -2.974285824569 -0.020191672432 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.470110159772 -2.974285824569 -0.020191672432 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.470110159772 -2.974285824569 -0.020191672432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.470110159772 -2.974285824569 -0.020191672432 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.893397610762 -1.938660366000 0.025562885522 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 -4.893397610762 -1.938660366000 0.025562885522 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 -4.893397610762 -1.938660366000 0.025562885522 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.893397610762 -1.938660366000 0.025562885522 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -5.203451281989 0.678010238689 0.071529804995 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 -5.203451281989 0.678010238689 0.071529804995 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 -5.203451281989 0.678010238689 0.071529804995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -5.203451281989 0.678010238689 0.071529804995 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.090067414739 2.250757123438 0.035710564167 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 -3.090067414739 2.250757123438 0.035710564167 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 -3.090067414739 2.250757123438 0.035710564167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.090067414739 2.250757123438 0.035710564167 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 1.568069051607 2.936679269363 -0.366724083202 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 1.568069051607 2.936679269363 -0.366724083202 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 1.568069051607 2.936679269363 -0.366724083202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 1.568069051607 2.936679269363 -0.366724083202 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 1.137308527674 5.300843036372 0.531873975174 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 1.137308527674 5.300843036372 0.531873975174 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 1.137308527674 5.300843036372 0.531873975174 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 1.137308527674 5.300843036372 0.531873975174 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 33 S 6 bf 121 - 121 3.529780166466 2.360239711551 -1.400825305586 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 3.529780166466 2.360239711551 -1.400825305586 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 3.529780166466 2.360239711551 -1.400825305586 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 36 D 1 bf 130 - 135 3.529780166466 2.360239711551 -1.400825305586 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 37 S 6 bf 136 - 136 2.173649028918 -2.723099834201 0.098133248198 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 38 SP 3 bf 137 - 140 2.173649028918 -2.723099834201 0.098133248198 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 39 SP 1 bf 141 - 144 2.173649028918 -2.723099834201 0.098133248198 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 40 D 1 bf 145 - 150 2.173649028918 -2.723099834201 0.098133248198 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 41 S 6 bf 151 - 151 3.675565401062 -1.812001318781 1.951980345996 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 42 SP 3 bf 152 - 155 3.675565401062 -1.812001318781 1.951980345996 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 43 SP 1 bf 156 - 159 3.675565401062 -1.812001318781 1.951980345996 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 44 D 1 bf 160 - 165 3.675565401062 -1.812001318781 1.951980345996 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 45 S 6 bf 166 - 166 2.737091876178 -4.522577715400 -1.200307515525 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 46 SP 3 bf 167 - 170 2.737091876178 -4.522577715400 -1.200307515525 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 47 SP 1 bf 171 - 174 2.737091876178 -4.522577715400 -1.200307515525 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 48 D 1 bf 175 - 180 2.737091876178 -4.522577715400 -1.200307515525 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 49 S 3 bf 181 - 181 2.649868562663 6.270517736173 0.119480817199 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 50 S 1 bf 182 - 182 2.649868562663 6.270517736173 0.119480817199 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 51 S 3 bf 183 - 183 5.262712155009 -2.742374547400 1.824693074674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 52 S 1 bf 184 - 184 5.262712155009 -2.742374547400 1.824693074674 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 53 S 3 bf 185 - 185 -2.202087047460 -5.007329596610 -0.046649159597 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 54 S 1 bf 186 - 186 -2.202087047460 -5.007329596610 -0.046649159597 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 S 3 bf 187 - 187 -6.531516648585 -3.175781188400 0.027717723132 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 56 S 1 bf 188 - 188 -6.531516648585 -3.175781188400 0.027717723132 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 -7.084823489366 1.497844068492 0.110089069678 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 190 - 190 -7.084823489366 1.497844068492 0.110089069678 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 -3.315985367119 4.287024244552 0.012816318682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 -3.315985367119 4.287024244552 0.012816318682 0.1612777588D+00 0.1000000000D+01 There are 192 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 673.4628804869 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -609.381174961 A.U. after 15 cycles Convg = 0.5813D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 44 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.30D-15 Conv= 1.00D-12. Inverted reduced A of dimension 327 with in-core refinement. Isotropic polarizability for W= 0.000000 89.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20330 -19.19493 -19.14475 -19.13916 -10.32971 Alpha occ. eigenvalues -- -10.32520 -10.22537 -10.22477 -10.21382 -10.21362 Alpha occ. eigenvalues -- -10.21222 -10.21204 -1.11222 -1.10457 -1.02051 Alpha occ. eigenvalues -- -1.01449 -0.88020 -0.78568 -0.77769 -0.68429 Alpha occ. eigenvalues -- -0.65463 -0.61598 -0.59055 -0.54260 -0.51056 Alpha occ. eigenvalues -- -0.48537 -0.48334 -0.47527 -0.47064 -0.45308 Alpha occ. eigenvalues -- -0.44388 -0.43051 -0.41147 -0.40188 -0.38253 Alpha occ. eigenvalues -- -0.37407 -0.36889 -0.32774 -0.31275 -0.28810 Alpha occ. eigenvalues -- -0.28417 -0.27086 -0.26322 Alpha virt. eigenvalues -- -0.06067 -0.03089 0.02785 0.04390 0.06892 Alpha virt. eigenvalues -- 0.08123 0.09478 0.13970 0.15141 0.16316 Alpha virt. eigenvalues -- 0.17475 0.22513 0.23419 0.26679 0.27314 Alpha virt. eigenvalues -- 0.28610 0.30133 0.34129 0.36218 0.37610 Alpha virt. eigenvalues -- 0.40275 0.48827 0.49490 0.52051 0.52713 Alpha virt. eigenvalues -- 0.53393 0.53718 0.54984 0.57614 0.58042 Alpha virt. eigenvalues -- 0.59169 0.59775 0.61409 0.62672 0.63078 Alpha virt. eigenvalues -- 0.64207 0.66404 0.67252 0.69695 0.71607 Alpha virt. eigenvalues -- 0.72816 0.76473 0.77963 0.80978 0.81400 Alpha virt. eigenvalues -- 0.81893 0.82556 0.84332 0.86138 0.87449 Alpha virt. eigenvalues -- 0.89614 0.90423 0.91238 0.92655 0.95312 Alpha virt. eigenvalues -- 0.98273 0.98848 1.03078 1.03842 1.05229 Alpha virt. eigenvalues -- 1.06893 1.08528 1.10416 1.11580 1.14248 Alpha virt. eigenvalues -- 1.16161 1.22261 1.23213 1.25824 1.27174 Alpha virt. eigenvalues -- 1.28730 1.35889 1.39107 1.41247 1.43220 Alpha virt. eigenvalues -- 1.44925 1.45625 1.46423 1.47663 1.49445 Alpha virt. eigenvalues -- 1.52850 1.59248 1.65444 1.67305 1.70165 Alpha virt. eigenvalues -- 1.72157 1.74345 1.76681 1.77656 1.79206 Alpha virt. eigenvalues -- 1.79857 1.81890 1.84241 1.84957 1.86860 Alpha virt. eigenvalues -- 1.88005 1.90621 1.93349 1.96323 1.99002 Alpha virt. eigenvalues -- 2.00114 2.02168 2.02400 2.04158 2.11330 Alpha virt. eigenvalues -- 2.12821 2.14096 2.16639 2.23657 2.25654 Alpha virt. eigenvalues -- 2.27655 2.29914 2.35193 2.37995 2.38493 Alpha virt. eigenvalues -- 2.42825 2.47144 2.53408 2.55608 2.58785 Alpha virt. eigenvalues -- 2.60493 2.63738 2.65305 2.67832 2.70032 Alpha virt. eigenvalues -- 2.73664 2.75828 2.79254 2.80693 2.85817 Alpha virt. eigenvalues -- 2.90355 2.95228 3.00001 3.07125 3.09808 Alpha virt. eigenvalues -- 3.21512 3.42157 3.83823 3.84787 4.04961 Alpha virt. eigenvalues -- 4.07416 4.09719 4.15969 4.21040 4.29421 Alpha virt. eigenvalues -- 4.36303 4.41402 4.51666 4.75649 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.20330 -19.19493 -19.14475 -19.13916 -10.32971 1 1 C 1S 0.00000 -0.00001 0.00000 0.00000 0.00114 2 2S 0.00005 -0.00009 0.00004 0.00002 -0.00025 3 2PX 0.00002 0.00000 0.00001 0.00004 -0.00025 4 2PY 0.00000 0.00001 0.00008 -0.00004 -0.00024 5 2PZ -0.00001 0.00006 0.00003 0.00001 0.00001 6 3S 0.00126 0.00054 -0.00052 0.00061 0.00534 7 3PX -0.00105 0.00072 -0.00048 -0.00003 0.00348 8 3PY 0.00149 -0.00010 -0.00256 0.00018 0.00368 9 3PZ 0.00032 -0.00032 -0.00042 0.00019 -0.00014 10 4XX 0.00002 0.00008 -0.00006 0.00001 -0.00035 11 4YY -0.00007 0.00000 0.00006 0.00001 -0.00039 12 4ZZ -0.00001 0.00000 0.00000 0.00002 -0.00020 13 4XY -0.00004 -0.00002 0.00001 -0.00002 -0.00011 14 4XZ 0.00003 0.00000 0.00000 -0.00002 0.00003 15 4YZ -0.00002 0.00000 -0.00001 -0.00003 0.00001 16 2 C 1S 0.00000 0.00003 0.00000 0.00002 0.00000 17 2S 0.00000 0.00021 -0.00002 0.00011 -0.00004 18 2PX 0.00002 0.00004 -0.00004 0.00004 -0.00003 19 2PY 0.00004 -0.00002 -0.00004 -0.00001 -0.00006 20 2PZ -0.00002 0.00002 -0.00002 0.00003 0.00003 21 3S 0.00097 -0.00094 -0.00106 -0.00106 -0.00056 22 3PX -0.00010 -0.00016 0.00178 -0.00156 -0.00112 23 3PY 0.00020 0.00026 -0.00101 -0.00028 0.00173 24 3PZ -0.00001 0.00028 0.00023 -0.00076 -0.00024 25 4XX 0.00002 -0.00002 0.00005 0.00002 -0.00002 26 4YY 0.00003 0.00003 -0.00004 -0.00002 0.00012 27 4ZZ 0.00002 0.00004 0.00001 0.00002 -0.00003 28 4XY 0.00000 0.00002 0.00003 0.00003 -0.00008 29 4XZ 0.00001 -0.00003 -0.00001 -0.00003 -0.00003 30 4YZ -0.00001 -0.00003 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 -0.00001 0.00000 0.00000 -0.00003 32 2S 0.00004 -0.00004 -0.00002 -0.00001 -0.00015 33 2PX -0.00001 0.00002 0.00004 0.00000 -0.00001 34 2PY -0.00001 -0.00001 0.00001 0.00001 -0.00002 35 2PZ 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 36 3S -0.00059 0.00063 0.00089 -0.00063 0.00113 37 3PX 0.00016 -0.00015 -0.00018 -0.00012 0.00045 38 3PY -0.00024 0.00032 0.00066 -0.00062 0.00041 39 3PZ -0.00001 0.00006 -0.00004 0.00024 0.00011 40 4XX -0.00001 -0.00002 -0.00001 0.00006 0.00003 41 4YY 0.00000 -0.00001 0.00002 -0.00002 -0.00001 42 4ZZ 0.00001 -0.00002 0.00000 0.00002 -0.00006 43 4XY 0.00000 0.00000 0.00000 -0.00005 0.00001 44 4XZ 0.00000 0.00000 -0.00001 0.00001 0.00000 45 4YZ 0.00000 -0.00002 -0.00001 0.00004 0.00001 46 4 C 1S -0.00001 0.00001 0.00000 0.00000 0.00001 47 2S -0.00003 0.00004 0.00001 0.00001 0.00003 48 2PX -0.00001 -0.00001 -0.00002 0.00001 0.00001 49 2PY -0.00001 0.00001 0.00002 -0.00001 -0.00002 50 2PZ 0.00001 0.00001 0.00000 0.00000 0.00000 51 3S 0.00009 -0.00054 -0.00040 0.00012 -0.00055 52 3PX 0.00047 -0.00029 -0.00014 0.00004 -0.00054 53 3PY -0.00010 -0.00011 0.00000 0.00012 -0.00039 54 3PZ -0.00005 -0.00004 0.00004 -0.00007 -0.00006 55 4XX 0.00001 0.00000 -0.00001 -0.00001 0.00000 56 4YY -0.00001 0.00000 0.00001 0.00000 0.00000 57 4ZZ -0.00001 0.00002 0.00000 0.00001 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 59 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 60 4YZ -0.00001 0.00000 0.00000 0.00001 0.00000 61 5 C 1S 0.00001 0.00000 0.00001 0.00000 -0.00004 62 2S 0.00007 -0.00001 0.00005 0.00000 -0.00019 63 2PX -0.00002 -0.00001 0.00000 0.00000 -0.00001 64 2PY 0.00001 -0.00001 -0.00002 0.00001 0.00001 65 2PZ -0.00001 0.00000 0.00000 -0.00001 -0.00002 66 3S 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-0.02321 13 4XY 0.01385 14 4XZ 0.00462 15 4YZ 0.00553 16 2 C 1S 1.99190 17 2S 0.71703 18 2PX 0.74484 19 2PY 0.76042 20 2PZ 0.58432 21 3S 0.47250 22 3PX 0.12833 23 3PY 0.12852 24 3PZ 0.38805 25 4XX 0.00363 26 4YY 0.00394 27 4ZZ -0.02346 28 4XY 0.01313 29 4XZ 0.00387 30 4YZ 0.00622 31 3 C 1S 1.99191 32 2S 0.71362 33 2PX 0.76041 34 2PY 0.76205 35 2PZ 0.55507 36 3S 0.52980 37 3PX 0.17651 38 3PY 0.24825 39 3PZ 0.41486 40 4XX 0.00117 41 4YY 0.01422 42 4ZZ -0.02447 43 4XY 0.01133 44 4XZ 0.00601 45 4YZ 0.00216 46 4 C 1S 1.99191 47 2S 0.71390 48 2PX 0.75953 49 2PY 0.76291 50 2PZ 0.55129 51 3S 0.51972 52 3PX 0.21437 53 3PY 0.18514 54 3PZ 0.41333 55 4XX 0.00786 56 4YY 0.00389 57 4ZZ -0.02435 58 4XY 0.01447 59 4XZ 0.00343 60 4YZ 0.00457 61 5 C 1S 1.99190 62 2S 0.71259 63 2PX 0.75705 64 2PY 0.76263 65 2PZ 0.55722 66 3S 0.51896 67 3PX 0.22611 68 3PY 0.16896 69 3PZ 0.41749 70 4XX 0.01153 71 4YY 0.00172 72 4ZZ -0.02434 73 4XY 0.01300 74 4XZ 0.00264 75 4YZ 0.00520 76 6 C 1S 1.99192 77 2S 0.71340 78 2PX 0.75923 79 2PY 0.76695 80 2PZ 0.54976 81 3S 0.53446 82 3PX 0.19322 83 3PY 0.23673 84 3PZ 0.41288 85 4XX 0.00123 86 4YY 0.01471 87 4ZZ -0.02452 88 4XY 0.01068 89 4XZ 0.00618 90 4YZ 0.00212 91 7 C 1S 1.99208 92 2S 0.73135 93 2PX 0.73161 94 2PY 0.65058 95 2PZ 0.55183 96 3S 0.28837 97 3PX 0.11444 98 3PY 0.11300 99 3PZ 0.22390 100 4XX 0.01346 101 4YY 0.00583 102 4ZZ -0.01755 103 4XY 0.03579 104 4XZ 0.01685 105 4YZ 0.02162 106 8 O 1S 1.99233 107 2S 0.90682 108 2PX 0.99406 109 2PY 0.87322 110 2PZ 1.06294 111 3S 0.96999 112 3PX 0.58937 113 3PY 0.46491 114 3PZ 0.69144 115 4XX 0.00867 116 4YY 0.01162 117 4ZZ -0.00985 118 4XY 0.00916 119 4XZ 0.00351 120 4YZ 0.00515 121 9 O 1S 1.99243 122 2S 0.90294 123 2PX 0.93114 124 2PY 1.07222 125 2PZ 0.87206 126 3S 1.04770 127 3PX 0.47049 128 3PY 0.64284 129 3PZ 0.54033 130 4XX -0.00338 131 4YY -0.01276 132 4ZZ -0.00843 133 4XY 0.00636 134 4XZ 0.00878 135 4YZ 0.00212 136 10 C 1S 1.99214 137 2S 0.73060 138 2PX 0.68129 139 2PY 0.65275 140 2PZ 0.59849 141 3S 0.30531 142 3PX 0.19261 143 3PY 0.12745 144 3PZ 0.13979 145 4XX -0.00162 146 4YY 0.00153 147 4ZZ 0.00090 148 4XY 0.03048 149 4XZ 0.02440 150 4YZ 0.02169 151 11 O 1S 1.99238 152 2S 0.90764 153 2PX 0.87832 154 2PY 1.04926 155 2PZ 1.00188 156 3S 0.96612 157 3PX 0.47327 158 3PY 0.65067 159 3PZ 0.60758 160 4XX 0.01938 161 4YY -0.00566 162 4ZZ -0.00375 163 4XY 0.00899 164 4XZ 0.00388 165 4YZ 0.00511 166 12 O 1S 1.99248 167 2S 0.90446 168 2PX 1.04868 169 2PY 0.89114 170 2PZ 0.93537 171 3S 1.03729 172 3PX 0.63405 173 3PY 0.47585 174 3PZ 0.54353 175 4XX -0.01252 176 4YY -0.00271 177 4ZZ -0.00729 178 4XY 0.00498 179 4XZ 0.00359 180 4YZ 0.00785 181 13 H 1S 0.46275 182 2S 0.12268 183 14 H 1S 0.46311 184 2S 0.12349 185 15 H 1S 0.52887 186 2S 0.30594 187 16 H 1S 0.53182 188 2S 0.32086 189 17 H 1S 0.53192 190 2S 0.32248 191 18 H 1S 0.52894 192 2S 0.30454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952075 0.493756 -0.014889 -0.041977 -0.018579 0.478607 2 C 0.493756 4.977234 0.499889 -0.024078 -0.040076 -0.032522 3 C -0.014889 0.499889 4.970822 0.499333 -0.024193 -0.054501 4 C -0.041977 -0.024078 0.499333 4.887163 0.535687 -0.024516 5 C -0.018579 -0.040076 -0.024193 0.535687 4.878862 0.503627 6 C 0.478607 -0.032522 -0.054501 -0.024516 0.503627 5.012607 7 C 0.303175 -0.045667 0.008438 -0.000239 0.005262 -0.050749 8 O -0.095272 0.002520 -0.000060 -0.000002 0.000387 0.003440 9 O -0.079890 -0.003090 0.000359 -0.000009 -0.000054 0.002282 10 C -0.036471 0.293437 -0.050695 0.007292 -0.000303 0.006664 11 O 0.005508 -0.093167 0.000508 -0.000066 -0.000003 0.000096 12 O 0.002025 -0.082565 0.002796 0.000495 -0.000010 -0.000047 13 H 0.010956 -0.000138 0.000004 0.000001 0.000008 -0.000558 14 H -0.000307 0.010452 -0.000193 0.000003 0.000000 0.000016 15 H 0.004618 -0.041977 0.359127 -0.040123 0.004261 0.000547 16 H 0.000951 0.003906 -0.038690 0.360044 -0.041494 0.004224 17 H 0.003550 0.000851 0.004315 -0.041351 0.360929 -0.038623 18 H -0.035901 0.004492 0.000523 0.004297 -0.041632 0.358353 7 8 9 10 11 12 1 C 0.303175 -0.095272 -0.079890 -0.036471 0.005508 0.002025 2 C -0.045667 0.002520 -0.003090 0.293437 -0.093167 -0.082565 3 C 0.008438 -0.000060 0.000359 -0.050695 0.000508 0.002796 4 C -0.000239 -0.000002 -0.000009 0.007292 -0.000066 0.000495 5 C 0.005262 0.000387 -0.000054 -0.000303 -0.000003 -0.000010 6 C -0.050749 0.003440 0.002282 0.006664 0.000096 -0.000047 7 C 4.457983 0.276139 0.553416 -0.016082 -0.000742 -0.000156 8 O 0.276139 8.247204 -0.088995 0.000094 -0.000125 -0.000001 9 O 0.553416 -0.088995 8.064188 0.010940 -0.004862 -0.000793 10 C -0.016082 0.000094 0.010940 4.465736 0.266669 0.562801 11 O -0.000742 -0.000125 -0.004862 0.266669 8.248673 -0.085114 12 O -0.000156 -0.000001 -0.000793 0.562801 -0.085114 8.040627 13 H -0.008247 0.219456 0.010820 -0.000030 0.000002 0.000000 14 H -0.000097 0.000002 0.000433 -0.005920 0.217431 0.010278 15 H -0.000109 0.000000 0.000003 -0.006079 0.000261 0.006412 16 H 0.000009 0.000000 0.000000 -0.000162 0.000001 0.000001 17 H -0.000131 -0.000003 0.000000 0.000009 0.000000 0.000000 18 H -0.009042 0.008545 0.000088 -0.000094 0.000001 0.000000 13 14 15 16 17 18 1 C 0.010956 -0.000307 0.004618 0.000951 0.003550 -0.035901 2 C -0.000138 0.010452 -0.041977 0.003906 0.000851 0.004492 3 C 0.000004 -0.000193 0.359127 -0.038690 0.004315 0.000523 4 C 0.000001 0.000003 -0.040123 0.360044 -0.041351 0.004297 5 C 0.000008 0.000000 0.004261 -0.041494 0.360929 -0.041632 6 C -0.000558 0.000016 0.000547 0.004224 -0.038623 0.358353 7 C -0.008247 -0.000097 -0.000109 0.000009 -0.000131 -0.009042 8 O 0.219456 0.000002 0.000000 0.000000 -0.000003 0.008545 9 O 0.010820 0.000433 0.000003 0.000000 0.000000 0.000088 10 C -0.000030 -0.005920 -0.006079 -0.000162 0.000009 -0.000094 11 O 0.000002 0.217431 0.000261 0.000001 0.000000 0.000001 12 O 0.000000 0.010278 0.006412 0.000001 0.000000 0.000000 13 H 0.353424 0.000000 0.000000 0.000000 0.000000 -0.000264 14 H 0.000000 0.354545 -0.000044 0.000000 0.000000 0.000000 15 H 0.000000 -0.000044 0.552920 -0.004858 -0.000161 0.000016 16 H 0.000000 0.000000 -0.004858 0.574009 -0.005099 -0.000163 17 H 0.000000 0.000000 -0.000161 -0.005099 0.575101 -0.004989 18 H -0.000264 0.000000 0.000016 -0.000163 -0.004989 0.549252 Mulliken atomic charges: 1 1 C 0.068067 2 C 0.076743 3 C -0.162890 4 C -0.121953 5 C -0.122678 6 C -0.168944 7 C 0.526842 8 O -0.573329 9 O -0.464835 10 C 0.502195 11 O -0.555070 12 O -0.456750 13 H 0.414568 14 H 0.413402 15 H 0.165188 16 H 0.147322 17 H 0.145602 18 H 0.166518 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068067 2 C 0.076743 3 C 0.002298 4 C 0.025370 5 C 0.022924 6 C -0.002426 7 C 0.526842 8 O -0.158761 9 O -0.464835 10 C 0.502195 11 O -0.141667 12 O -0.456750 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.148119 2 C -0.080022 3 C -0.062540 4 C 0.026172 5 C -0.019890 6 C -0.033386 7 C 1.229005 8 O -0.708723 9 O -0.739290 10 C 1.214700 11 O -0.685224 12 O -0.735863 13 H 0.296713 14 H 0.284199 15 H 0.053383 16 H 0.026427 17 H 0.025326 18 H 0.057131 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.148119 2 C -0.080022 3 C -0.009157 4 C 0.052600 5 C 0.005437 6 C 0.023744 7 C 1.229005 8 O -0.412010 9 O -0.739290 10 C 1.214700 11 O -0.401025 12 O -0.735863 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1860.5000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0606 Y= 1.6169 Z= 1.5010 Tot= 3.0188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8007 YY= -61.2872 ZZ= -70.8509 XY= 3.5264 XZ= 4.8936 YZ= -4.2743 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1789 YY= 1.6924 ZZ= -7.8713 XY= 3.5264 XZ= 4.8936 YZ= -4.2743 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.5243 YYY= 41.4561 ZZZ= 0.0837 XYY= 11.4233 XXY= -3.4702 XXZ= 14.4377 XZZ= 10.3891 YZZ= 2.0962 YYZ= 7.4572 XYZ= -5.5174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -996.3371 YYYY= -917.8602 ZZZZ= -136.8922 XXXY= -33.1883 XXXZ= 40.0642 YYYX= 94.6333 YYYZ= -33.7210 ZZZX= 3.7448 ZZZY= -1.3435 XXYY= -305.9459 XXZZ= -227.6538 YYZZ= -198.9748 XXYZ= -12.1066 YYXZ= 22.2061 ZZXY= -5.1106 N-N= 6.734628804869D+02 E-N=-2.771406976361D+03 KE= 6.039230602517D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.20330 29.02549 2 (A)--O -19.19493 29.02596 3 (A)--O -19.14475 29.02569 4 (A)--O -19.13916 29.02660 5 (A)--O -10.32971 15.88744 6 (A)--O -10.32520 15.88790 7 (A)--O -10.22537 15.87625 8 (A)--O -10.22477 15.88456 9 (A)--O -10.21382 15.87772 10 (A)--O -10.21362 15.87744 11 (A)--O -10.21222 15.88263 12 (A)--O -10.21204 15.88388 13 (A)--O -1.11222 2.47854 14 (A)--O -1.10457 2.49925 15 (A)--O -1.02051 2.83300 16 (A)--O -1.01449 2.83553 17 (A)--O -0.88020 1.52343 18 (A)--O -0.78568 1.64573 19 (A)--O -0.77769 1.63666 20 (A)--O -0.68429 1.74517 21 (A)--O -0.65463 1.71083 22 (A)--O -0.61598 1.60963 23 (A)--O -0.59055 1.80010 24 (A)--O -0.54260 1.40788 25 (A)--O -0.51056 1.74791 26 (A)--O -0.48537 2.27942 27 (A)--O -0.48334 2.06694 28 (A)--O -0.47527 1.73524 29 (A)--O -0.47064 1.59217 30 (A)--O -0.45308 1.52564 31 (A)--O -0.44388 1.61374 32 (A)--O -0.43051 1.76339 33 (A)--O -0.41147 1.98917 34 (A)--O -0.40188 2.22094 35 (A)--O -0.38253 1.27975 36 (A)--O -0.37407 1.59936 37 (A)--O -0.36889 1.62447 38 (A)--O -0.32774 2.28305 39 (A)--O -0.31275 2.41221 40 (A)--O -0.28810 2.01081 41 (A)--O -0.28417 2.15562 42 (A)--O -0.27086 1.42779 43 (A)--O -0.26322 1.74659 44 (A)--V -0.06067 1.68762 45 (A)--V -0.03089 1.52003 46 (A)--V 0.02785 2.11283 47 (A)--V 0.04390 1.94673 48 (A)--V 0.06892 1.31659 49 (A)--V 0.08123 1.34037 50 (A)--V 0.09478 1.08068 51 (A)--V 0.13970 1.06105 52 (A)--V 0.15141 1.83325 53 (A)--V 0.16316 1.39629 54 (A)--V 0.17475 1.19525 55 (A)--V 0.22513 2.42022 56 (A)--V 0.23419 2.45249 57 (A)--V 0.26679 1.81918 58 (A)--V 0.27314 2.17949 59 (A)--V 0.28610 2.36142 60 (A)--V 0.30133 1.88627 61 (A)--V 0.34129 1.91929 62 (A)--V 0.36218 1.81957 63 (A)--V 0.37610 2.62897 64 (A)--V 0.40275 2.17795 65 (A)--V 0.48827 2.11554 66 (A)--V 0.49490 2.02449 67 (A)--V 0.52051 2.09808 68 (A)--V 0.52713 2.01035 69 (A)--V 0.53393 2.16105 70 (A)--V 0.53718 1.83865 71 (A)--V 0.54984 2.59707 72 (A)--V 0.57614 2.23714 73 (A)--V 0.58042 2.25482 74 (A)--V 0.59169 1.95707 75 (A)--V 0.59775 2.09470 76 (A)--V 0.61409 2.20534 77 (A)--V 0.62672 2.27959 78 (A)--V 0.63078 2.42951 79 (A)--V 0.64207 2.46280 80 (A)--V 0.66404 2.24909 81 (A)--V 0.67252 2.79123 82 (A)--V 0.69695 2.53924 83 (A)--V 0.71607 2.41149 84 (A)--V 0.72816 2.34395 85 (A)--V 0.76473 2.98006 86 (A)--V 0.77963 2.67668 87 (A)--V 0.80978 2.78501 88 (A)--V 0.81400 2.88203 89 (A)--V 0.81893 2.65391 90 (A)--V 0.82556 2.65979 91 (A)--V 0.84332 2.83921 92 (A)--V 0.86138 2.85686 93 (A)--V 0.87449 2.72184 94 (A)--V 0.89614 2.87213 95 (A)--V 0.90423 2.81135 96 (A)--V 0.91238 2.63185 97 (A)--V 0.92655 2.84971 98 (A)--V 0.95312 2.82048 99 (A)--V 0.98273 2.80532 100 (A)--V 0.98848 2.58604 101 (A)--V 1.03078 2.95141 102 (A)--V 1.03842 2.81571 103 (A)--V 1.05229 2.72063 104 (A)--V 1.06893 2.92243 105 (A)--V 1.08528 2.53307 106 (A)--V 1.10416 2.59252 107 (A)--V 1.11580 3.05121 108 (A)--V 1.14248 2.82805 109 (A)--V 1.16161 2.54861 110 (A)--V 1.22261 2.62469 111 (A)--V 1.23213 2.84768 112 (A)--V 1.25824 2.71457 113 (A)--V 1.27174 2.89627 114 (A)--V 1.28730 2.81483 115 (A)--V 1.35889 2.66577 116 (A)--V 1.39107 2.60951 117 (A)--V 1.41247 2.67144 118 (A)--V 1.43220 2.64710 119 (A)--V 1.44925 2.69559 120 (A)--V 1.45625 2.79276 121 (A)--V 1.46423 2.69378 122 (A)--V 1.47663 2.68940 123 (A)--V 1.49445 2.76366 124 (A)--V 1.52850 2.99329 125 (A)--V 1.59248 2.82994 126 (A)--V 1.65444 3.10884 127 (A)--V 1.67305 2.84235 128 (A)--V 1.70165 2.89946 129 (A)--V 1.72157 2.92612 130 (A)--V 1.74345 3.10710 131 (A)--V 1.76681 3.11766 132 (A)--V 1.77656 3.14582 133 (A)--V 1.79206 3.09873 134 (A)--V 1.79857 2.99497 135 (A)--V 1.81890 3.33493 136 (A)--V 1.84241 3.28993 137 (A)--V 1.84957 3.18453 138 (A)--V 1.86860 3.17207 139 (A)--V 1.88005 3.26275 140 (A)--V 1.90621 3.37735 141 (A)--V 1.93349 3.26126 142 (A)--V 1.96323 3.35475 143 (A)--V 1.99002 3.32047 144 (A)--V 2.00114 3.45872 145 (A)--V 2.02168 3.58003 146 (A)--V 2.02400 3.45300 147 (A)--V 2.04158 3.37632 148 (A)--V 2.11330 3.40099 149 (A)--V 2.12821 3.47172 150 (A)--V 2.14096 3.48611 151 (A)--V 2.16639 3.51693 152 (A)--V 2.23657 3.62936 153 (A)--V 2.25654 3.53088 154 (A)--V 2.27655 3.59129 155 (A)--V 2.29914 3.64027 156 (A)--V 2.35193 3.75692 157 (A)--V 2.37995 3.77577 158 (A)--V 2.38493 3.80051 159 (A)--V 2.42825 3.95636 160 (A)--V 2.47144 3.93142 161 (A)--V 2.53408 4.02278 162 (A)--V 2.55608 4.32155 163 (A)--V 2.58785 4.05520 164 (A)--V 2.60493 4.08239 165 (A)--V 2.63738 4.09968 166 (A)--V 2.65305 4.07859 167 (A)--V 2.67832 4.46092 168 (A)--V 2.70032 4.45823 169 (A)--V 2.73664 4.35458 170 (A)--V 2.75828 4.51138 171 (A)--V 2.79254 4.63691 172 (A)--V 2.80693 4.63387 173 (A)--V 2.85817 4.75813 174 (A)--V 2.90355 4.79390 175 (A)--V 2.95228 5.02761 176 (A)--V 3.00001 5.17686 177 (A)--V 3.07125 4.76145 178 (A)--V 3.09808 4.83470 179 (A)--V 3.21512 5.17777 180 (A)--V 3.42157 5.33127 181 (A)--V 3.83823 10.34001 182 (A)--V 3.84787 10.60550 183 (A)--V 4.04961 10.20743 184 (A)--V 4.07416 10.24077 185 (A)--V 4.09719 10.22111 186 (A)--V 4.15969 10.54420 187 (A)--V 4.21040 10.47363 188 (A)--V 4.29421 10.73639 189 (A)--V 4.36303 10.62633 190 (A)--V 4.41402 10.25125 191 (A)--V 4.51666 11.10715 192 (A)--V 4.75649 10.53905 Total kinetic energy from orbitals= 6.039230602517D+02 Exact polarizability: 119.488 1.141 106.482 -2.141 4.898 42.148 Approx polarizability: 190.659 -2.994 175.848 -9.282 15.830 71.110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000538 0.000001151 0.000004913 2 6 -0.000001796 -0.000000591 0.000005030 3 6 0.000001838 -0.000000459 -0.000005679 4 6 -0.000001161 0.000002327 -0.000000657 5 6 -0.000000491 -0.000000844 0.000000837 6 6 0.000002311 0.000000056 -0.000005653 7 6 -0.000001245 -0.000000543 0.000004727 8 8 -0.000000921 0.000003064 0.000006953 9 8 0.000002691 -0.000004255 -0.000006402 10 6 -0.000000227 -0.000000887 -0.000002630 11 8 -0.000002876 -0.000002600 -0.000003824 12 8 0.000001666 0.000001620 0.000000687 13 1 0.000000665 -0.000000574 0.000003139 14 1 -0.000000502 -0.000000065 -0.000002269 15 1 -0.000001197 0.000000317 -0.000002190 16 1 -0.000000226 0.000000542 -0.000001160 17 1 0.000000446 0.000001243 0.000001277 18 1 0.000000485 0.000000496 0.000002902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006953 RMS 0.000002601 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000001( 19) 0.000005( 37) 2 C -0.000002( 2) -0.000001( 20) 0.000005( 38) 3 C 0.000002( 3) 0.000000( 21) -0.000006( 39) 4 C -0.000001( 4) 0.000002( 22) -0.000001( 40) 5 C 0.000000( 5) -0.000001( 23) 0.000001( 41) 6 C 0.000002( 6) 0.000000( 24) -0.000006( 42) 7 C -0.000001( 7) -0.000001( 25) 0.000005( 43) 8 O -0.000001( 8) 0.000003( 26) 0.000007( 44) 9 O 0.000003( 9) -0.000004( 27) -0.000006( 45) 10 C 0.000000( 10) -0.000001( 28) -0.000003( 46) 11 O -0.000003( 11) -0.000003( 29) -0.000004( 47) 12 O 0.000002( 12) 0.000002( 30) 0.000001( 48) 13 H 0.000001( 13) -0.000001( 31) 0.000003( 49) 14 H -0.000001( 14) 0.000000( 32) -0.000002( 50) 15 H -0.000001( 15) 0.000000( 33) -0.000002( 51) 16 H 0.000000( 16) 0.000001( 34) -0.000001( 52) 17 H 0.000000( 17) 0.000001( 35) 0.000001( 53) 18 H 0.000000( 18) 0.000000( 36) 0.000003( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000006953 RMS 0.000002601 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 673.4628804869 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 673.4628804869 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -609.382920398 A.U. after 11 cycles Convg = 0.3991D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 8.62D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 89.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20462 -19.19838 -19.14618 -19.14122 -10.33067 Alpha occ. eigenvalues -- -10.32695 -10.22302 -10.22250 -10.21010 -10.20902 Alpha occ. eigenvalues -- -10.20848 -10.20718 -1.11375 -1.10742 -1.02208 Alpha occ. eigenvalues -- -1.01702 -0.87703 -0.78254 -0.77481 -0.68311 Alpha occ. eigenvalues -- -0.65343 -0.61427 -0.58948 -0.54104 -0.50909 Alpha occ. eigenvalues -- -0.48655 -0.48466 -0.47445 -0.46813 -0.45211 Alpha occ. eigenvalues -- -0.44331 -0.43101 -0.41094 -0.40302 -0.37949 Alpha occ. eigenvalues -- -0.37129 -0.36580 -0.32943 -0.31531 -0.28844 Alpha occ. eigenvalues -- -0.28504 -0.26809 -0.26171 Alpha virt. eigenvalues -- -0.05907 -0.02805 0.02720 0.04548 0.06637 Alpha virt. eigenvalues -- 0.07547 0.10015 0.14523 0.15428 0.16810 Alpha virt. eigenvalues -- 0.18230 0.22646 0.23500 0.26726 0.27578 Alpha virt. eigenvalues -- 0.28705 0.30403 0.34373 0.36272 0.37712 Alpha virt. eigenvalues -- 0.40353 0.48998 0.49653 0.52191 0.52990 Alpha virt. eigenvalues -- 0.53557 0.53991 0.55285 0.57714 0.58301 Alpha virt. eigenvalues -- 0.59744 0.60162 0.61633 0.62802 0.63202 Alpha virt. eigenvalues -- 0.64434 0.66470 0.67208 0.69771 0.71796 Alpha virt. eigenvalues -- 0.72677 0.76224 0.77833 0.80968 0.81766 Alpha virt. eigenvalues -- 0.82435 0.82997 0.84314 0.85942 0.87741 Alpha virt. eigenvalues -- 0.89792 0.90509 0.91209 0.92503 0.95381 Alpha virt. eigenvalues -- 0.98283 0.98941 1.02899 1.03915 1.05357 Alpha virt. eigenvalues -- 1.06821 1.08712 1.10625 1.11523 1.14247 Alpha virt. eigenvalues -- 1.16340 1.22379 1.23320 1.25979 1.27174 Alpha virt. eigenvalues -- 1.28707 1.35959 1.39233 1.41370 1.43476 Alpha virt. eigenvalues -- 1.45035 1.45617 1.46777 1.48038 1.49521 Alpha virt. eigenvalues -- 1.52845 1.59092 1.65402 1.67248 1.70000 Alpha virt. eigenvalues -- 1.72090 1.74401 1.76686 1.77645 1.79189 Alpha virt. eigenvalues -- 1.79811 1.81936 1.84109 1.84935 1.86891 Alpha virt. eigenvalues -- 1.87890 1.91033 1.93524 1.96350 1.98954 Alpha virt. eigenvalues -- 2.00176 2.02306 2.02537 2.04187 2.11630 Alpha virt. eigenvalues -- 2.13078 2.14326 2.16857 2.23829 2.25915 Alpha virt. eigenvalues -- 2.27966 2.30177 2.35083 2.37977 2.38440 Alpha virt. eigenvalues -- 2.42695 2.47148 2.53525 2.55628 2.58986 Alpha virt. eigenvalues -- 2.60695 2.63793 2.65481 2.67992 2.70176 Alpha virt. eigenvalues -- 2.73683 2.75981 2.79117 2.80819 2.86114 Alpha virt. eigenvalues -- 2.90347 2.95059 2.99819 3.06985 3.09844 Alpha virt. eigenvalues -- 3.21654 3.42443 3.83589 3.84545 4.05061 Alpha virt. eigenvalues -- 4.07834 4.10044 4.15943 4.21105 4.29498 Alpha virt. eigenvalues -- 4.36469 4.41514 4.51702 4.75852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953108 0.493033 -0.014579 -0.042217 -0.018182 0.478411 2 C 0.493033 4.978323 0.499433 -0.023574 -0.040195 -0.032075 3 C -0.014579 0.499433 4.970441 0.499636 -0.024272 -0.054515 4 C -0.042217 -0.023574 0.499636 4.882841 0.535442 -0.024579 5 C -0.018182 -0.040195 -0.024272 0.535442 4.874222 0.503833 6 C 0.478411 -0.032075 -0.054515 -0.024579 0.503833 5.011293 7 C 0.305178 -0.046200 0.008453 -0.000269 0.005281 -0.051066 8 O -0.094597 0.002507 -0.000059 -0.000002 0.000375 0.003301 9 O -0.080459 -0.003291 0.000357 -0.000008 -0.000054 0.002302 10 C -0.037207 0.295092 -0.050980 0.007328 -0.000339 0.006717 11 O 0.005462 -0.092622 0.000539 -0.000066 -0.000002 0.000093 12 O 0.002059 -0.083149 0.002681 0.000491 -0.000010 -0.000045 13 H 0.011100 -0.000139 0.000004 0.000001 0.000008 -0.000561 14 H -0.000310 0.010612 -0.000200 0.000003 0.000000 0.000016 15 H 0.004582 -0.043095 0.359757 -0.039315 0.004269 0.000543 16 H 0.000948 0.003857 -0.038322 0.361190 -0.039861 0.004152 17 H 0.003488 0.000849 0.004233 -0.039760 0.362253 -0.037951 18 H -0.036953 0.004454 0.000521 0.004282 -0.040473 0.359164 7 8 9 10 11 12 1 C 0.305178 -0.094597 -0.080459 -0.037207 0.005462 0.002059 2 C -0.046200 0.002507 -0.003291 0.295092 -0.092622 -0.083149 3 C 0.008453 -0.000059 0.000357 -0.050980 0.000539 0.002681 4 C -0.000269 -0.000002 -0.000008 0.007328 -0.000066 0.000491 5 C 0.005281 0.000375 -0.000054 -0.000339 -0.000002 -0.000010 6 C -0.051066 0.003301 0.002302 0.006717 0.000093 -0.000045 7 C 4.459641 0.276782 0.552396 -0.016504 -0.000740 -0.000164 8 O 0.276782 8.244733 -0.089036 0.000092 -0.000124 -0.000001 9 O 0.552396 -0.089036 8.073504 0.011018 -0.004840 -0.000794 10 C -0.016504 0.000092 0.011018 4.470465 0.264025 0.562978 11 O -0.000740 -0.000124 -0.004840 0.264025 8.253404 -0.085270 12 O -0.000164 -0.000001 -0.000794 0.562978 -0.085270 8.044177 13 H -0.008298 0.218139 0.010982 -0.000031 0.000002 0.000000 14 H -0.000107 0.000002 0.000445 -0.005863 0.215126 0.010743 15 H -0.000111 0.000000 0.000003 -0.006178 0.000257 0.006209 16 H 0.000009 0.000000 0.000000 -0.000161 0.000001 0.000001 17 H -0.000129 -0.000003 0.000000 0.000009 0.000000 0.000000 18 H -0.009046 0.008240 0.000087 -0.000093 0.000001 0.000000 13 14 15 16 17 18 1 C 0.011100 -0.000310 0.004582 0.000948 0.003488 -0.036953 2 C -0.000139 0.010612 -0.043095 0.003857 0.000849 0.004454 3 C 0.000004 -0.000200 0.359757 -0.038322 0.004233 0.000521 4 C 0.000001 0.000003 -0.039315 0.361190 -0.039760 0.004282 5 C 0.000008 0.000000 0.004269 -0.039861 0.362253 -0.040473 6 C -0.000561 0.000016 0.000543 0.004152 -0.037951 0.359164 7 C -0.008298 -0.000107 -0.000111 0.000009 -0.000129 -0.009046 8 O 0.218139 0.000002 0.000000 0.000000 -0.000003 0.008240 9 O 0.010982 0.000445 0.000003 0.000000 0.000000 0.000087 10 C -0.000031 -0.005863 -0.006178 -0.000161 0.000009 -0.000093 11 O 0.000002 0.215126 0.000257 0.000001 0.000000 0.000001 12 O 0.000000 0.010743 0.006209 0.000001 0.000000 0.000000 13 H 0.358588 0.000000 0.000000 0.000000 0.000000 -0.000257 14 H 0.000000 0.362426 -0.000045 0.000000 0.000000 0.000000 15 H 0.000000 -0.000045 0.552643 -0.004789 -0.000158 0.000016 16 H 0.000000 0.000000 -0.004789 0.560825 -0.004897 -0.000160 17 H 0.000000 0.000000 -0.000158 -0.004897 0.560154 -0.004871 18 H -0.000257 0.000000 0.000016 -0.000160 -0.004871 0.545962 Mulliken atomic charges: 1 1 C 0.067134 2 C 0.076181 3 C -0.163125 4 C -0.121424 5 C -0.122295 6 C -0.169036 7 C 0.524896 8 O -0.570350 9 O -0.472610 10 C 0.499633 11 O -0.555246 12 O -0.459906 13 H 0.410464 14 H 0.407152 15 H 0.165411 16 H 0.157208 17 H 0.156783 18 H 0.169128 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067134 2 C 0.076181 3 C 0.002286 4 C 0.035784 5 C 0.034489 6 C 0.000092 7 C 0.524896 8 O -0.159885 9 O -0.472610 10 C 0.499633 11 O -0.148094 12 O -0.459906 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.156562 2 C -0.086002 3 C -0.063131 4 C 0.028419 5 C -0.018134 6 C -0.031499 7 C 1.239534 8 O -0.705416 9 O -0.751792 10 C 1.221501 11 O -0.682720 12 O -0.742298 13 H 0.291179 14 H 0.274876 15 H 0.053300 16 H 0.034956 17 H 0.034928 18 H 0.058860 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.156562 2 C -0.086002 3 C -0.009830 4 C 0.063375 5 C 0.016794 6 C 0.027360 7 C 1.239534 8 O -0.414237 9 O -0.751792 10 C 1.221501 11 O -0.407844 12 O -0.742298 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1860.1090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6349 Y= 1.6112 Z= 1.5112 Tot= 3.4384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1192 YY= -61.4052 ZZ= -70.8885 XY= 3.6116 XZ= 4.8774 YZ= -4.2338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6851 YY= 1.3991 ZZ= -8.0842 XY= 3.6116 XZ= 4.8774 YZ= -4.2338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.5357 YYY= 41.2735 ZZZ= 0.0846 XYY= 9.8659 XXY= -3.5709 XXZ= 14.4017 XZZ= 9.9365 YZZ= 2.1195 YYZ= 7.5106 XYZ= -5.4050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -983.1331 YYYY= -919.5913 ZZZZ= -137.0279 XXXY= -31.7097 XXXZ= 39.5646 YYYX= 94.7824 YYYZ= -33.6885 ZZZX= 3.6697 ZZZY= -1.2429 XXYY= -305.4360 XXZZ= -227.5208 YYZZ= -199.1327 XXYZ= -11.7129 YYXZ= 22.2370 ZZXY= -4.9678 N-N= 6.734628804869D+02 E-N=-2.771471098272D+03 KE= 6.039277489846D+02 Exact polarizability: 119.686 1.217 106.614 -2.097 4.852 42.139 Approx polarizability: 191.182 -2.750 176.031 -9.188 15.690 70.998 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000487305 0.000588897 0.000103041 2 6 0.000432439 -0.000424132 -0.000105183 3 6 0.000340125 -0.000071250 -0.000077763 4 6 -0.000251262 -0.000086361 0.000006893 5 6 -0.000284636 0.000093744 0.000024281 6 6 0.000170209 0.000119014 0.000076734 7 6 -0.002638689 -0.000730519 0.000559668 8 8 0.000718201 0.000125891 0.000048081 9 8 0.001958356 0.000250581 -0.000461630 10 6 -0.002824495 0.000607959 -0.000886575 11 8 0.001514767 0.000177055 0.000896719 12 8 0.001389028 -0.000451823 0.000158416 13 1 -0.000373424 -0.000059330 -0.000143213 14 1 -0.000515566 -0.000119429 -0.000178339 15 1 -0.000153615 -0.000009667 0.000036410 16 1 0.000068869 0.000142559 -0.000007666 17 1 0.000126957 -0.000112979 -0.000006971 18 1 -0.000164571 -0.000040209 -0.000042903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824495 RMS 0.000729932 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 673.4628804869 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 673.4628804869 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -609.379856234 A.U. after 11 cycles Convg = 0.4164D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 9.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 89.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20197 -19.19149 -19.14334 -19.13711 -10.32874 Alpha occ. eigenvalues -- -10.32345 -10.22778 -10.22704 -10.21850 -10.21768 Alpha occ. eigenvalues -- -10.21712 -10.21547 -1.11074 -1.10169 -1.01895 Alpha occ. eigenvalues -- -1.01195 -0.88345 -0.78887 -0.78066 -0.68559 Alpha occ. eigenvalues -- -0.65606 -0.61760 -0.59163 -0.54424 -0.51217 Alpha occ. eigenvalues -- -0.48479 -0.48254 -0.47633 -0.47203 -0.45462 Alpha occ. eigenvalues -- -0.44406 -0.42982 -0.41222 -0.40082 -0.38547 Alpha occ. eigenvalues -- -0.37683 -0.37145 -0.32610 -0.31017 -0.28828 Alpha occ. eigenvalues -- -0.28375 -0.27319 -0.26415 Alpha virt. eigenvalues -- -0.06238 -0.03385 0.02857 0.04229 0.07015 Alpha virt. eigenvalues -- 0.08461 0.09275 0.13373 0.14856 0.15851 Alpha virt. eigenvalues -- 0.16748 0.22369 0.23310 0.26600 0.27073 Alpha virt. eigenvalues -- 0.28529 0.29860 0.33899 0.36161 0.37522 Alpha virt. eigenvalues -- 0.40201 0.48634 0.49301 0.51893 0.52454 Alpha virt. eigenvalues -- 0.53180 0.53472 0.54681 0.57489 0.57790 Alpha virt. eigenvalues -- 0.58591 0.59406 0.61157 0.62545 0.62908 Alpha virt. eigenvalues -- 0.64057 0.66338 0.67312 0.69610 0.71442 Alpha virt. eigenvalues -- 0.72954 0.76710 0.78059 0.80801 0.81050 Alpha virt. eigenvalues -- 0.81470 0.82164 0.84344 0.86321 0.87088 Alpha virt. eigenvalues -- 0.89503 0.90283 0.91284 0.92814 0.95301 Alpha virt. eigenvalues -- 0.98262 0.98763 1.03256 1.03741 1.05101 Alpha virt. eigenvalues -- 1.06962 1.08336 1.10212 1.11666 1.14252 Alpha virt. eigenvalues -- 1.15989 1.22131 1.23101 1.25692 1.27148 Alpha virt. eigenvalues -- 1.28780 1.35807 1.38960 1.41123 1.42953 Alpha virt. eigenvalues -- 1.44812 1.45607 1.46115 1.47279 1.49390 Alpha virt. eigenvalues -- 1.52856 1.59406 1.65484 1.67356 1.70325 Alpha virt. eigenvalues -- 1.72219 1.74272 1.76662 1.77672 1.79212 Alpha virt. eigenvalues -- 1.79906 1.81850 1.84374 1.84979 1.86829 Alpha virt. eigenvalues -- 1.88119 1.90218 1.93184 1.96293 1.99042 Alpha virt. eigenvalues -- 2.00029 2.01962 2.02338 2.04152 2.11028 Alpha virt. eigenvalues -- 2.12556 2.13866 2.16417 2.23475 2.25396 Alpha virt. eigenvalues -- 2.27342 2.29656 2.35296 2.38011 2.38542 Alpha virt. eigenvalues -- 2.42964 2.47140 2.53283 2.55580 2.58578 Alpha virt. eigenvalues -- 2.60283 2.63663 2.65156 2.67671 2.69887 Alpha virt. eigenvalues -- 2.73645 2.75678 2.79387 2.80577 2.85520 Alpha virt. eigenvalues -- 2.90364 2.95401 3.00184 3.07264 3.09775 Alpha virt. eigenvalues -- 3.21370 3.41870 3.84039 3.85046 4.04845 Alpha virt. eigenvalues -- 4.06998 4.09390 4.15996 4.20971 4.29347 Alpha virt. eigenvalues -- 4.36132 4.41294 4.51634 4.75447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951398 0.494343 -0.015219 -0.041728 -0.019007 0.478621 2 C 0.494343 4.976505 0.500204 -0.024605 -0.039954 -0.032989 3 C -0.015219 0.500204 4.971483 0.498878 -0.024120 -0.054477 4 C -0.041728 -0.024605 0.498878 4.891809 0.535917 -0.024458 5 C -0.019007 -0.039954 -0.024120 0.535917 4.883850 0.503300 6 C 0.478621 -0.032989 -0.054477 -0.024458 0.503300 5.014236 7 C 0.301115 -0.045131 0.008424 -0.000210 0.005242 -0.050432 8 O -0.095948 0.002534 -0.000061 -0.000002 0.000398 0.003577 9 O -0.079301 -0.002895 0.000362 -0.000009 -0.000053 0.002262 10 C -0.035747 0.291677 -0.050409 0.007255 -0.000268 0.006611 11 O 0.005551 -0.093674 0.000477 -0.000066 -0.000004 0.000098 12 O 0.001992 -0.081972 0.002909 0.000499 -0.000010 -0.000049 13 H 0.010813 -0.000137 0.000004 0.000001 0.000008 -0.000555 14 H -0.000303 0.010289 -0.000185 0.000003 0.000000 0.000015 15 H 0.004655 -0.040872 0.358484 -0.040925 0.004252 0.000552 16 H 0.000954 0.003956 -0.039054 0.358712 -0.043187 0.004299 17 H 0.003615 0.000853 0.004402 -0.043004 0.359361 -0.039303 18 H -0.034843 0.004532 0.000525 0.004313 -0.042798 0.357517 7 8 9 10 11 12 1 C 0.301115 -0.095948 -0.079301 -0.035747 0.005551 0.001992 2 C -0.045131 0.002534 -0.002895 0.291677 -0.093674 -0.081972 3 C 0.008424 -0.000061 0.000362 -0.050409 0.000477 0.002909 4 C -0.000210 -0.000002 -0.000009 0.007255 -0.000066 0.000499 5 C 0.005242 0.000398 -0.000053 -0.000268 -0.000004 -0.000010 6 C -0.050432 0.003577 0.002262 0.006611 0.000098 -0.000049 7 C 4.456628 0.275471 0.554286 -0.015669 -0.000742 -0.000149 8 O 0.275471 8.249727 -0.088954 0.000095 -0.000125 -0.000001 9 O 0.554286 -0.088954 8.054981 0.010862 -0.004884 -0.000791 10 C -0.015669 0.000095 0.010862 4.461376 0.269240 0.562504 11 O -0.000742 -0.000125 -0.004884 0.269240 8.244067 -0.084967 12 O -0.000149 -0.000001 -0.000791 0.562504 -0.084967 8.037156 13 H -0.008200 0.220722 0.010657 -0.000030 0.000002 0.000000 14 H -0.000088 0.000002 0.000420 -0.005970 0.219575 0.009830 15 H -0.000108 0.000000 0.000003 -0.005975 0.000265 0.006619 16 H 0.000009 0.000000 0.000000 -0.000164 0.000001 0.000001 17 H -0.000133 -0.000003 0.000000 0.000009 0.000000 0.000000 18 H -0.009037 0.008859 0.000089 -0.000094 0.000001 0.000000 13 14 15 16 17 18 1 C 0.010813 -0.000303 0.004655 0.000954 0.003615 -0.034843 2 C -0.000137 0.010289 -0.040872 0.003956 0.000853 0.004532 3 C 0.000004 -0.000185 0.358484 -0.039054 0.004402 0.000525 4 C 0.000001 0.000003 -0.040925 0.358712 -0.043004 0.004313 5 C 0.000008 0.000000 0.004252 -0.043187 0.359361 -0.042798 6 C -0.000555 0.000015 0.000552 0.004299 -0.039303 0.357517 7 C -0.008200 -0.000088 -0.000108 0.000009 -0.000133 -0.009037 8 O 0.220722 0.000002 0.000000 0.000000 -0.000003 0.008859 9 O 0.010657 0.000420 0.000003 0.000000 0.000000 0.000089 10 C -0.000030 -0.005970 -0.005975 -0.000164 0.000009 -0.000094 11 O 0.000002 0.219575 0.000265 0.000001 0.000000 0.000001 12 O 0.000000 0.009830 0.006619 0.000001 0.000000 0.000000 13 H 0.348357 0.000000 0.000000 0.000000 0.000000 -0.000272 14 H 0.000000 0.346915 -0.000044 0.000000 0.000000 0.000000 15 H 0.000000 -0.000044 0.553185 -0.004929 -0.000164 0.000017 16 H 0.000000 0.000000 -0.004929 0.587556 -0.005311 -0.000167 17 H 0.000000 0.000000 -0.000164 -0.005311 0.590522 -0.005111 18 H -0.000272 0.000000 0.000017 -0.000167 -0.005111 0.552549 Mulliken atomic charges: 1 1 C 0.069041 2 C 0.077336 3 C -0.162626 4 C -0.122379 5 C -0.122928 6 C -0.168824 7 C 0.528724 8 O -0.576291 9 O -0.457034 10 C 0.504693 11 O -0.554813 12 O -0.453572 13 H 0.418632 14 H 0.419541 15 H 0.164988 16 H 0.137324 17 H 0.134268 18 H 0.163921 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069041 2 C 0.077336 3 C 0.002362 4 C 0.014945 5 C 0.011340 6 C -0.004903 7 C 0.528724 8 O -0.157660 9 O -0.457034 10 C 0.504693 11 O -0.135272 12 O -0.453572 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.139693 2 C -0.074072 3 C -0.061888 4 C 0.023927 5 C -0.021583 6 C -0.035215 7 C 1.218217 8 O -0.711925 9 O -0.726615 10 C 1.207816 11 O -0.687533 12 O -0.729428 13 H 0.302178 14 H 0.293390 15 H 0.053477 16 H 0.017865 17 H 0.015623 18 H 0.055458 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.139693 2 C -0.074072 3 C -0.008410 4 C 0.041791 5 C -0.005960 6 C 0.020244 7 C 1.218217 8 O -0.409747 9 O -0.726615 10 C 1.207816 11 O -0.394142 12 O -0.729428 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1860.8991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4870 Y= 1.6222 Z= 1.4906 Tot= 2.6579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4900 YY= -61.1718 ZZ= -70.8138 XY= 3.4418 XZ= 4.9092 YZ= -4.3143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6686 YY= 1.9867 ZZ= -7.6552 XY= 3.4418 XZ= 4.9092 YZ= -4.3143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.5299 YYY= 41.6331 ZZZ= 0.0824 XYY= 12.9779 XXY= -3.3653 XXZ= 14.4706 XZZ= 10.8407 YZZ= 2.0730 YYZ= 7.4028 XYZ= -5.6284 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1009.7352 YYYY= -916.1614 ZZZZ= -136.7583 XXXY= -34.6544 XXXZ= 40.5549 YYYX= 94.4752 YYYZ= -33.7498 ZZZX= 3.8182 ZZZY= -1.4427 XXYY= -306.4883 XXZZ= -227.7958 YYZZ= -198.8201 XXYZ= -12.4954 YYXZ= 22.1718 ZZXY= -5.2518 N-N= 6.734628804869D+02 E-N=-2.771342153334D+03 KE= 6.039184557887D+02 Exact polarizability: 119.339 1.067 106.361 -2.185 4.944 42.159 Approx polarizability: 190.258 -3.235 175.713 -9.382 15.971 71.229 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000458638 -0.000547912 -0.000088032 2 6 -0.000398863 0.000394392 0.000113998 3 6 -0.000341355 0.000063792 0.000060499 4 6 0.000246769 0.000076004 -0.000008993 5 6 0.000277522 -0.000087039 -0.000022745 6 6 -0.000177525 -0.000112723 -0.000085679 7 6 0.002598272 0.000719205 -0.000538794 8 8 -0.000729598 -0.000126423 -0.000028832 9 8 -0.001913516 -0.000250326 0.000433553 10 6 0.002806197 -0.000590873 0.000888366 11 8 -0.001525441 -0.000151458 -0.000897130 12 8 -0.001380246 0.000426735 -0.000168498 13 1 0.000386476 0.000067506 0.000146685 14 1 0.000554597 0.000104962 0.000171867 15 1 0.000157395 0.000006971 -0.000040287 16 1 -0.000097522 -0.000157719 0.000006172 17 1 -0.000166368 0.000121807 0.000009752 18 1 0.000161845 0.000043100 0.000048098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806197 RMS 0.000721807 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 673.4628804869 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 673.4628804869 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -609.380163034 A.U. after 11 cycles Convg = 0.3350D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 89.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20876 -19.19167 -19.14801 -19.13530 -10.33294 Alpha occ. eigenvalues -- -10.32170 -10.22568 -10.22388 -10.21488 -10.21259 Alpha occ. eigenvalues -- -10.21204 -10.21005 -1.11670 -1.10135 -1.02435 Alpha occ. eigenvalues -- -1.01082 -0.87983 -0.78544 -0.77729 -0.68474 Alpha occ. eigenvalues -- -0.65421 -0.61682 -0.59006 -0.54311 -0.51020 Alpha occ. eigenvalues -- -0.48890 -0.48189 -0.47350 -0.46978 -0.45452 Alpha occ. eigenvalues -- -0.44519 -0.42871 -0.41217 -0.40124 -0.38240 Alpha occ. eigenvalues -- -0.37342 -0.36804 -0.33057 -0.31054 -0.28923 Alpha occ. eigenvalues -- -0.28328 -0.27101 -0.26124 Alpha virt. eigenvalues -- -0.06093 -0.03022 0.02925 0.04341 0.06181 Alpha virt. eigenvalues -- 0.08386 0.09548 0.14086 0.15162 0.16378 Alpha virt. eigenvalues -- 0.17545 0.22396 0.23560 0.26627 0.27174 Alpha virt. eigenvalues -- 0.28699 0.30283 0.34196 0.36284 0.37596 Alpha virt. eigenvalues -- 0.40332 0.48811 0.49458 0.52071 0.52725 Alpha virt. eigenvalues -- 0.53454 0.53706 0.55060 0.57563 0.58012 Alpha virt. eigenvalues -- 0.59183 0.59848 0.61406 0.62730 0.63224 Alpha virt. eigenvalues -- 0.64205 0.66452 0.67486 0.69659 0.71726 Alpha virt. eigenvalues -- 0.72579 0.76153 0.77933 0.80874 0.81360 Alpha virt. eigenvalues -- 0.81970 0.82830 0.84444 0.86197 0.87458 Alpha virt. eigenvalues -- 0.89360 0.90313 0.91457 0.92835 0.95232 Alpha virt. eigenvalues -- 0.97916 0.98913 1.03310 1.03905 1.05142 Alpha virt. eigenvalues -- 1.07119 1.08510 1.10390 1.11759 1.14271 Alpha virt. eigenvalues -- 1.16264 1.22221 1.23203 1.25819 1.26913 Alpha virt. eigenvalues -- 1.28796 1.35797 1.38984 1.41351 1.43259 Alpha virt. eigenvalues -- 1.44775 1.45788 1.46488 1.47678 1.49326 Alpha virt. eigenvalues -- 1.52930 1.59313 1.65403 1.67181 1.70240 Alpha virt. eigenvalues -- 1.72003 1.74327 1.76812 1.77751 1.79321 Alpha virt. eigenvalues -- 1.79746 1.81804 1.84076 1.85060 1.87011 Alpha virt. eigenvalues -- 1.88044 1.90704 1.93404 1.96261 1.98972 Alpha virt. eigenvalues -- 2.00036 2.02253 2.02519 2.04194 2.11373 Alpha virt. eigenvalues -- 2.12822 2.14088 2.16696 2.23664 2.25643 Alpha virt. eigenvalues -- 2.27699 2.29934 2.35180 2.37732 2.38572 Alpha virt. eigenvalues -- 2.43009 2.46984 2.53559 2.55553 2.58823 Alpha virt. eigenvalues -- 2.60368 2.63834 2.65245 2.67865 2.69903 Alpha virt. eigenvalues -- 2.73769 2.75763 2.79478 2.80701 2.85823 Alpha virt. eigenvalues -- 2.90389 2.95158 3.00223 3.07037 3.09910 Alpha virt. eigenvalues -- 3.21493 3.42190 3.83517 3.84882 4.04996 Alpha virt. eigenvalues -- 4.07527 4.09776 4.16197 4.20892 4.29462 Alpha virt. eigenvalues -- 4.36251 4.41445 4.51652 4.75681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951119 0.493738 -0.014596 -0.042091 -0.018325 0.477660 2 C 0.493738 4.977120 0.500353 -0.024143 -0.039970 -0.032518 3 C -0.014596 0.500353 4.967071 0.499206 -0.024502 -0.054576 4 C -0.042091 -0.024143 0.499206 4.884686 0.535437 -0.024208 5 C -0.018325 -0.039970 -0.024502 0.535437 4.880238 0.504186 6 C 0.477660 -0.032518 -0.054576 -0.024208 0.504186 5.017006 7 C 0.304454 -0.046105 0.008518 -0.000268 0.005292 -0.051612 8 O -0.094684 0.002493 -0.000061 -0.000001 0.000377 0.003356 9 O -0.080062 -0.002975 0.000359 -0.000009 -0.000052 0.002292 10 C -0.036152 0.292962 -0.050521 0.007268 -0.000287 0.006627 11 O 0.005339 -0.093525 0.000526 -0.000067 -0.000003 0.000092 12 O 0.001976 -0.082010 0.002820 0.000492 -0.000010 -0.000047 13 H 0.011110 -0.000139 0.000004 0.000001 0.000008 -0.000583 14 H -0.000300 0.010383 -0.000188 0.000003 0.000000 0.000016 15 H 0.004496 -0.041120 0.360080 -0.038777 0.004164 0.000570 16 H 0.000956 0.003817 -0.037171 0.360752 -0.041492 0.004170 17 H 0.003632 0.000841 0.004356 -0.040965 0.360498 -0.040064 18 H -0.036867 0.004622 0.000495 0.004394 -0.042823 0.357337 7 8 9 10 11 12 1 C 0.304454 -0.094684 -0.080062 -0.036152 0.005339 0.001976 2 C -0.046105 0.002493 -0.002975 0.292962 -0.093525 -0.082010 3 C 0.008518 -0.000061 0.000359 -0.050521 0.000526 0.002820 4 C -0.000268 -0.000001 -0.000009 0.007268 -0.000067 0.000492 5 C 0.005292 0.000377 -0.000052 -0.000287 -0.000003 -0.000010 6 C -0.051612 0.003356 0.002292 0.006627 0.000092 -0.000047 7 C 4.464605 0.271755 0.553936 -0.016289 -0.000365 -0.000147 8 O 0.271755 8.256299 -0.089142 0.000091 -0.000124 -0.000001 9 O 0.553936 -0.089142 8.063135 0.010262 -0.004829 -0.000777 10 C -0.016289 0.000091 0.010262 4.465030 0.265485 0.564046 11 O -0.000365 -0.000124 -0.004829 0.265485 8.252464 -0.085104 12 O -0.000147 -0.000001 -0.000777 0.564046 -0.085104 8.031743 13 H -0.008298 0.217486 0.011377 -0.000030 0.000002 0.000000 14 H -0.000110 0.000002 0.000420 -0.005956 0.218170 0.010261 15 H -0.000109 0.000000 0.000003 -0.005820 0.000261 0.006264 16 H 0.000009 0.000000 0.000000 -0.000160 0.000001 0.000001 17 H -0.000132 -0.000003 0.000000 0.000009 0.000000 0.000000 18 H -0.009382 0.008639 0.000086 -0.000094 0.000001 0.000000 13 14 15 16 17 18 1 C 0.011110 -0.000300 0.004496 0.000956 0.003632 -0.036867 2 C -0.000139 0.010383 -0.041120 0.003817 0.000841 0.004622 3 C 0.000004 -0.000188 0.360080 -0.037171 0.004356 0.000495 4 C 0.000001 0.000003 -0.038777 0.360752 -0.040965 0.004394 5 C 0.000008 0.000000 0.004164 -0.041492 0.360498 -0.042823 6 C -0.000583 0.000016 0.000570 0.004170 -0.040064 0.357337 7 C -0.008298 -0.000110 -0.000109 0.000009 -0.000132 -0.009382 8 O 0.217486 0.000002 0.000000 0.000000 -0.000003 0.008639 9 O 0.011377 0.000420 0.000003 0.000000 0.000000 0.000086 10 C -0.000030 -0.005956 -0.005820 -0.000160 0.000009 -0.000094 11 O 0.000002 0.218170 0.000261 0.000001 0.000000 0.000001 12 O 0.000000 0.010261 0.006264 0.000001 0.000000 0.000000 13 H 0.360290 0.000000 0.000000 0.000000 0.000000 -0.000275 14 H 0.000000 0.351737 -0.000043 0.000000 0.000000 0.000000 15 H 0.000000 -0.000043 0.539297 -0.004683 -0.000160 0.000016 16 H 0.000000 0.000000 -0.004683 0.564832 -0.005077 -0.000164 17 H 0.000000 0.000000 -0.000160 -0.005077 0.580993 -0.005149 18 H -0.000275 0.000000 0.000016 -0.000164 -0.005149 0.562697 Mulliken atomic charges: 1 1 C 0.068598 2 C 0.076176 3 C -0.162172 4 C -0.121709 5 C -0.122739 6 C -0.169703 7 C 0.524247 8 O -0.576482 9 O -0.464023 10 C 0.503529 11 O -0.558322 12 O -0.449508 13 H 0.409048 14 H 0.415606 15 H 0.175561 16 H 0.154207 17 H 0.141222 18 H 0.156465 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068598 2 C 0.076176 3 C 0.013388 4 C 0.032498 5 C 0.018483 6 C -0.013238 7 C 0.524247 8 O -0.167434 9 O -0.464023 10 C 0.503529 11 O -0.142717 12 O -0.449508 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.158187 2 C -0.071588 3 C -0.064631 4 C 0.031846 5 C -0.025208 6 C -0.030740 7 C 1.234791 8 O -0.709808 9 O -0.740501 10 C 1.206337 11 O -0.687897 12 O -0.724801 13 H 0.288574 14 H 0.287286 15 H 0.061088 16 H 0.032211 17 H 0.021723 18 H 0.049505 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.158187 2 C -0.071588 3 C -0.003543 4 C 0.064057 5 C -0.003485 6 C 0.018765 7 C 1.234791 8 O -0.421235 9 O -0.740501 10 C 1.206337 11 O -0.400611 12 O -0.724801 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1860.4704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0664 Y= 1.1052 Z= 1.4775 Tot= 2.7702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7422 YY= -61.3124 ZZ= -70.8444 XY= 3.7259 XZ= 4.8674 YZ= -4.2469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2241 YY= 1.6539 ZZ= -7.8780 XY= 3.7259 XZ= 4.8674 YZ= -4.2469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.5559 YYY= 37.4078 ZZZ= 0.0473 XYY= 11.1353 XXY= -5.3466 XXZ= 14.4021 XZZ= 10.3992 YZZ= 1.7750 YYZ= 7.2930 XYZ= -5.4638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -995.6232 YYYY= -919.6865 ZZZZ= -136.8786 XXXY= -30.5372 XXXZ= 40.1020 YYYX= 94.3201 YYYZ= -33.5397 ZZZX= 3.7077 ZZZY= -1.3006 XXYY= -305.3636 XXZZ= -227.5780 YYZZ= -198.8897 XXYZ= -12.0671 YYXZ= 22.0546 ZZXY= -5.0417 N-N= 6.734628804869D+02 E-N=-2.771411933819D+03 KE= 6.039248984315D+02 Exact polarizability: 119.572 1.271 106.604 -2.187 4.889 42.140 Approx polarizability: 190.875 -2.687 176.061 -9.372 15.835 71.112 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427162 0.000367586 -0.000045382 2 6 -0.000156063 -0.000022759 -0.000000968 3 6 0.000117057 -0.000149574 -0.000007339 4 6 -0.000208205 -0.000068168 -0.000011877 5 6 0.000232098 0.000219810 0.000000103 6 6 -0.000246365 -0.000135713 0.000029774 7 6 -0.000537635 -0.003260927 -0.000657785 8 8 0.000046073 0.002436054 0.000577225 9 8 0.000059747 0.001343269 0.000193868 10 6 0.000798887 -0.001990676 -0.000696567 11 8 0.000175446 0.000854214 0.000205572 12 8 -0.000641347 0.001562022 0.000402086 13 1 0.000056601 -0.000693701 -0.000079708 14 1 -0.000068728 -0.000476325 0.000120031 15 1 -0.000044753 0.000046417 -0.000006188 16 1 0.000128930 -0.000026385 -0.000000190 17 1 -0.000097500 -0.000072037 0.000000764 18 1 -0.000041405 0.000066893 -0.000023419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260927 RMS 0.000742408 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 673.4628804869 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 673.4628804869 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -609.382567139 A.U. after 11 cycles Convg = 0.3759D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 89.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19819 -19.19786 -19.14305 -19.14150 -10.32871 Alpha occ. eigenvalues -- -10.32647 -10.22597 -10.22480 -10.21494 -10.21406 Alpha occ. eigenvalues -- -10.21282 -10.21212 -1.10984 -1.10575 -1.01893 Alpha occ. eigenvalues -- -1.01588 -0.88062 -0.78603 -0.77809 -0.68412 Alpha occ. eigenvalues -- -0.65498 -0.61528 -0.59094 -0.54218 -0.51103 Alpha occ. eigenvalues -- -0.48572 -0.48198 -0.47656 -0.47118 -0.45212 Alpha occ. eigenvalues -- -0.44240 -0.43205 -0.41197 -0.40134 -0.38258 Alpha occ. eigenvalues -- -0.37454 -0.36961 -0.32649 -0.31337 -0.28972 Alpha occ. eigenvalues -- -0.28273 -0.27058 -0.26489 Alpha virt. eigenvalues -- -0.06053 -0.03157 0.02608 0.04477 0.07251 Alpha virt. eigenvalues -- 0.08099 0.09448 0.13856 0.15125 0.16065 Alpha virt. eigenvalues -- 0.17630 0.22541 0.23336 0.26727 0.27462 Alpha virt. eigenvalues -- 0.28526 0.29988 0.34057 0.36151 0.37632 Alpha virt. eigenvalues -- 0.40228 0.48824 0.49504 0.52025 0.52685 Alpha virt. eigenvalues -- 0.53334 0.53739 0.54909 0.57662 0.58052 Alpha virt. eigenvalues -- 0.59117 0.59766 0.61413 0.62528 0.63001 Alpha virt. eigenvalues -- 0.64209 0.66347 0.67024 0.69742 0.71496 Alpha virt. eigenvalues -- 0.73025 0.76677 0.78126 0.80904 0.81476 Alpha virt. eigenvalues -- 0.81860 0.82341 0.84193 0.86090 0.87423 Alpha virt. eigenvalues -- 0.89848 0.90578 0.91011 0.92495 0.95408 Alpha virt. eigenvalues -- 0.98563 0.98846 1.02835 1.03783 1.05284 Alpha virt. eigenvalues -- 1.06672 1.08565 1.10437 1.11424 1.14232 Alpha virt. eigenvalues -- 1.16066 1.22298 1.23228 1.25828 1.27418 Alpha virt. eigenvalues -- 1.28687 1.35966 1.39220 1.41139 1.43183 Alpha virt. eigenvalues -- 1.45070 1.45466 1.46363 1.47642 1.49569 Alpha virt. eigenvalues -- 1.52770 1.59184 1.65485 1.67399 1.70073 Alpha virt. eigenvalues -- 1.72325 1.74349 1.76544 1.77561 1.79068 Alpha virt. eigenvalues -- 1.80004 1.81965 1.84378 1.84865 1.86720 Alpha virt. eigenvalues -- 1.87993 1.90539 1.93304 1.96364 1.99045 Alpha virt. eigenvalues -- 2.00174 2.02072 2.02286 2.04159 2.11283 Alpha virt. eigenvalues -- 2.12813 2.14106 2.16582 2.23642 2.25663 Alpha virt. eigenvalues -- 2.27609 2.29889 2.35205 2.37964 2.38703 Alpha virt. eigenvalues -- 2.42645 2.47308 2.53252 2.55664 2.58737 Alpha virt. eigenvalues -- 2.60617 2.63642 2.65368 2.67793 2.70154 Alpha virt. eigenvalues -- 2.73557 2.75904 2.79031 2.80689 2.85808 Alpha virt. eigenvalues -- 2.90320 2.95270 2.99813 3.07168 3.09755 Alpha virt. eigenvalues -- 3.21533 3.42123 3.83820 3.84997 4.04915 Alpha virt. eigenvalues -- 4.07297 4.09668 4.15742 4.21187 4.29371 Alpha virt. eigenvalues -- 4.36361 4.41353 4.51688 4.75618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953298 0.493615 -0.015192 -0.041867 -0.018815 0.479468 2 C 0.493615 4.977597 0.499340 -0.023997 -0.040186 -0.032520 3 C -0.015192 0.499340 4.974830 0.499436 -0.023886 -0.054436 4 C -0.041867 -0.023997 0.499436 4.889863 0.535789 -0.024828 5 C -0.018815 -0.040186 -0.023886 0.535789 4.877679 0.503021 6 C 0.479468 -0.032520 -0.054436 -0.024828 0.503021 5.008479 7 C 0.301788 -0.045222 0.008361 -0.000211 0.005234 -0.049914 8 O -0.095823 0.002547 -0.000059 -0.000003 0.000396 0.003523 9 O -0.079716 -0.003205 0.000359 -0.000009 -0.000055 0.002271 10 C -0.036791 0.293842 -0.050874 0.007316 -0.000321 0.006704 11 O 0.005676 -0.092803 0.000489 -0.000065 -0.000003 0.000099 12 O 0.002074 -0.083102 0.002768 0.000498 -0.000010 -0.000047 13 H 0.010802 -0.000137 0.000003 0.000001 0.000008 -0.000534 14 H -0.000314 0.010520 -0.000197 0.000003 0.000000 0.000016 15 H 0.004745 -0.042843 0.357969 -0.041517 0.004360 0.000523 16 H 0.000946 0.003998 -0.040252 0.359251 -0.041483 0.004278 17 H 0.003470 0.000862 0.004275 -0.041723 0.361327 -0.037208 18 H -0.034957 0.004367 0.000549 0.004203 -0.040476 0.359181 7 8 9 10 11 12 1 C 0.301788 -0.095823 -0.079716 -0.036791 0.005676 0.002074 2 C -0.045222 0.002547 -0.003205 0.293842 -0.092803 -0.083102 3 C 0.008361 -0.000059 0.000359 -0.050874 0.000489 0.002768 4 C -0.000211 -0.000003 -0.000009 0.007316 -0.000065 0.000498 5 C 0.005234 0.000396 -0.000055 -0.000321 -0.000003 -0.000010 6 C -0.049914 0.003523 0.002271 0.006704 0.000099 -0.000047 7 C 4.451767 0.280416 0.552794 -0.015876 -0.001117 -0.000166 8 O 0.280416 8.238233 -0.088853 0.000097 -0.000125 -0.000001 9 O 0.552794 -0.088853 8.065300 0.011630 -0.004898 -0.000809 10 C -0.015876 0.000097 0.011630 4.466750 0.267806 0.561417 11 O -0.001117 -0.000125 -0.004898 0.267806 8.244920 -0.085119 12 O -0.000166 -0.000001 -0.000809 0.561417 -0.085119 8.049599 13 H -0.008182 0.221285 0.010286 -0.000031 0.000002 0.000000 14 H -0.000085 0.000002 0.000446 -0.005882 0.216675 0.010292 15 H -0.000110 0.000000 0.000003 -0.006358 0.000261 0.006563 16 H 0.000009 0.000000 0.000000 -0.000165 0.000001 0.000001 17 H -0.000130 -0.000003 0.000000 0.000009 0.000000 0.000000 18 H -0.008718 0.008450 0.000089 -0.000093 0.000001 0.000000 13 14 15 16 17 18 1 C 0.010802 -0.000314 0.004745 0.000946 0.003470 -0.034957 2 C -0.000137 0.010520 -0.042843 0.003998 0.000862 0.004367 3 C 0.000003 -0.000197 0.357969 -0.040252 0.004275 0.000549 4 C 0.000001 0.000003 -0.041517 0.359251 -0.041723 0.004203 5 C 0.000008 0.000000 0.004360 -0.041483 0.361327 -0.040476 6 C -0.000534 0.000016 0.000523 0.004278 -0.037208 0.359181 7 C -0.008182 -0.000085 -0.000110 0.000009 -0.000130 -0.008718 8 O 0.221285 0.000002 0.000000 0.000000 -0.000003 0.008450 9 O 0.010286 0.000446 0.000003 0.000000 0.000000 0.000089 10 C -0.000031 -0.005882 -0.006358 -0.000165 0.000009 -0.000093 11 O 0.000002 0.216675 0.000261 0.000001 0.000000 0.000001 12 O 0.000000 0.010292 0.006563 0.000001 0.000000 0.000000 13 H 0.346758 0.000000 0.000000 0.000000 0.000000 -0.000254 14 H 0.000000 0.357379 -0.000046 0.000000 0.000000 0.000000 15 H 0.000000 -0.000046 0.566967 -0.005041 -0.000163 0.000016 16 H 0.000000 0.000000 -0.005041 0.583352 -0.005122 -0.000163 17 H 0.000000 0.000000 -0.000163 -0.005122 0.569265 -0.004834 18 H -0.000254 0.000000 0.000016 -0.000163 -0.004834 0.536199 Mulliken atomic charges: 1 1 C 0.067591 2 C 0.077329 3 C -0.163486 4 C -0.122140 5 C -0.122580 6 C -0.168077 7 C 0.529364 8 O -0.570084 9 O -0.465634 10 C 0.500818 11 O -0.551800 12 O -0.463959 13 H 0.419994 14 H 0.411190 15 H 0.154670 16 H 0.140391 17 H 0.149974 18 H 0.176439 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.067591 2 C 0.077329 3 C -0.008815 4 C 0.018251 5 C 0.027394 6 C 0.008362 7 C 0.529364 8 O -0.150090 9 O -0.465634 10 C 0.500818 11 O -0.140610 12 O -0.463959 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.138017 2 C -0.088395 3 C -0.060426 4 C 0.020524 5 C -0.014573 6 C -0.035977 7 C 1.222857 8 O -0.707306 9 O -0.738003 10 C 1.223055 11 O -0.682609 12 O -0.746858 13 H 0.304691 14 H 0.281168 15 H 0.045573 16 H 0.020654 17 H 0.028931 18 H 0.064712 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.138017 2 C -0.088395 3 C -0.014854 4 C 0.041178 5 C 0.014358 6 C 0.028735 7 C 1.222857 8 O -0.402614 9 O -0.738003 10 C 1.223055 11 O -0.401441 12 O -0.746858 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1860.5351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0554 Y= 2.1281 Z= 1.5245 Tot= 3.3283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8602 YY= -61.2679 ZZ= -70.8579 XY= 3.3252 XZ= 4.9198 YZ= -4.3013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1351 YY= 1.7274 ZZ= -7.8625 XY= 3.3252 XZ= 4.9198 YZ= -4.3013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4914 YYY= 45.4979 ZZZ= 0.1203 XYY= 11.7140 XXY= -1.5968 XXZ= 14.4731 XZZ= 10.3788 YZZ= 2.4170 YYZ= 7.6219 XYZ= -5.5706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -997.0718 YYYY= -916.1322 ZZZZ= -136.9070 XXXY= -35.8507 XXXZ= 40.0253 YYYX= 94.9194 YYYZ= -33.8995 ZZZX= 3.7819 ZZZY= -1.3856 XXYY= -306.5578 XXZZ= -227.7315 YYZZ= -199.0650 XXYZ= -12.1456 YYXZ= 22.3572 ZZXY= -5.1803 N-N= 6.734628804869D+02 E-N=-2.771401322672D+03 KE= 6.039212489710D+02 Exact polarizability: 119.422 1.019 106.376 -2.096 4.909 42.157 Approx polarizability: 190.497 -3.292 175.688 -9.199 15.828 71.111 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000405431 -0.000351239 0.000054247 2 6 0.000176890 0.000011101 0.000012841 3 6 -0.000129963 0.000145625 -0.000006148 4 6 0.000213973 0.000048546 0.000010768 5 6 -0.000228615 -0.000198994 0.000001252 6 6 0.000221473 0.000135259 -0.000038098 7 6 0.000523969 0.003253906 0.000669892 8 8 -0.000068528 -0.002431320 -0.000551219 9 8 -0.000048041 -0.001345817 -0.000213938 10 6 -0.000804045 0.002015578 0.000697350 11 8 -0.000171138 -0.000842170 -0.000210425 12 8 0.000642605 -0.001600571 -0.000411987 13 1 -0.000036679 0.000717811 0.000079022 14 1 0.000073293 0.000471799 -0.000124294 15 1 0.000049007 -0.000081062 0.000002223 16 1 -0.000137148 0.000011334 -0.000001494 17 1 0.000092260 0.000076135 0.000001487 18 1 0.000036120 -0.000035920 0.000028522 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253906 RMS 0.000744041 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 673.4628804869 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 673.4628804869 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -609.380134272 A.U. after 10 cycles Convg = 0.5084D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 89.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20324 -19.19645 -19.14394 -19.13912 -10.32906 Alpha occ. eigenvalues -- -10.32538 -10.22529 -10.22475 -10.21374 -10.21358 Alpha occ. eigenvalues -- -10.21221 -10.21203 -1.11198 -1.10545 -1.01990 Alpha occ. eigenvalues -- -1.01484 -0.88016 -0.78565 -0.77768 -0.68445 Alpha occ. eigenvalues -- -0.65495 -0.61604 -0.59102 -0.54268 -0.51050 Alpha occ. eigenvalues -- -0.48493 -0.48348 -0.47542 -0.47084 -0.45285 Alpha occ. eigenvalues -- -0.44366 -0.43092 -0.41154 -0.40211 -0.38250 Alpha occ. eigenvalues -- -0.37409 -0.36894 -0.32757 -0.31314 -0.28784 Alpha occ. eigenvalues -- -0.28370 -0.27062 -0.26309 Alpha virt. eigenvalues -- -0.06050 -0.03087 0.02785 0.04412 0.06882 Alpha virt. eigenvalues -- 0.07938 0.09446 0.13970 0.15142 0.16312 Alpha virt. eigenvalues -- 0.17475 0.22519 0.23398 0.26706 0.27326 Alpha virt. eigenvalues -- 0.28589 0.30145 0.34139 0.36241 0.37626 Alpha virt. eigenvalues -- 0.40306 0.48824 0.49460 0.52070 0.52720 Alpha virt. eigenvalues -- 0.53383 0.53694 0.54968 0.57613 0.58079 Alpha virt. eigenvalues -- 0.59172 0.59776 0.61430 0.62686 0.63029 Alpha virt. eigenvalues -- 0.64192 0.66406 0.67270 0.69688 0.71621 Alpha virt. eigenvalues -- 0.72853 0.76383 0.77911 0.81001 0.81373 Alpha virt. eigenvalues -- 0.81910 0.82546 0.84331 0.86183 0.87457 Alpha virt. eigenvalues -- 0.89654 0.90415 0.91285 0.92514 0.95324 Alpha virt. eigenvalues -- 0.98239 0.98858 1.03045 1.03845 1.05253 Alpha virt. eigenvalues -- 1.06873 1.08534 1.10408 1.11597 1.14249 Alpha virt. eigenvalues -- 1.16171 1.22280 1.23211 1.25842 1.27148 Alpha virt. eigenvalues -- 1.28676 1.35893 1.39111 1.41247 1.43226 Alpha virt. eigenvalues -- 1.44944 1.45598 1.46439 1.47671 1.49442 Alpha virt. eigenvalues -- 1.52831 1.59221 1.65428 1.67299 1.70102 Alpha virt. eigenvalues -- 1.72152 1.74361 1.76677 1.77663 1.79205 Alpha virt. eigenvalues -- 1.79874 1.81901 1.84287 1.84969 1.86878 Alpha virt. eigenvalues -- 1.87988 1.90631 1.93357 1.96349 1.99013 Alpha virt. eigenvalues -- 2.00146 2.02167 2.02411 2.04187 2.11330 Alpha virt. eigenvalues -- 2.12825 2.14102 2.16638 2.23656 2.25658 Alpha virt. eigenvalues -- 2.27659 2.29911 2.35145 2.37984 2.38473 Alpha virt. eigenvalues -- 2.42745 2.47159 2.53395 2.55607 2.58795 Alpha virt. eigenvalues -- 2.60518 2.63751 2.65331 2.67832 2.70040 Alpha virt. eigenvalues -- 2.73655 2.75833 2.79166 2.80684 2.85826 Alpha virt. eigenvalues -- 2.90364 2.95322 3.00069 3.07141 3.09809 Alpha virt. eigenvalues -- 3.21525 3.42164 3.83775 3.84708 4.04977 Alpha virt. eigenvalues -- 4.07421 4.09722 4.15971 4.21078 4.29436 Alpha virt. eigenvalues -- 4.36332 4.41406 4.51694 4.75656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952833 0.493970 -0.014884 -0.042088 -0.018600 0.479022 2 C 0.493970 4.976447 0.499713 -0.024001 -0.040074 -0.032342 3 C -0.014884 0.499713 4.971128 0.499241 -0.024152 -0.054533 4 C -0.042088 -0.024001 0.499241 4.887251 0.535668 -0.024510 5 C -0.018600 -0.040074 -0.024152 0.535668 4.879175 0.503679 6 C 0.479022 -0.032342 -0.054533 -0.024510 0.503679 5.011773 7 C 0.303055 -0.045718 0.008442 -0.000241 0.005247 -0.050891 8 O -0.095409 0.002509 -0.000061 -0.000002 0.000381 0.003486 9 O -0.079564 -0.003174 0.000358 -0.000009 -0.000054 0.002276 10 C -0.036678 0.292758 -0.050588 0.007344 -0.000307 0.006672 11 O 0.005631 -0.093077 0.000489 -0.000066 -0.000003 0.000095 12 O 0.002040 -0.082212 0.002714 0.000494 -0.000010 -0.000047 13 H 0.010942 -0.000138 0.000004 0.000001 0.000008 -0.000560 14 H -0.000319 0.010474 -0.000194 0.000003 0.000000 0.000016 15 H 0.004621 -0.042078 0.359193 -0.040109 0.004266 0.000544 16 H 0.000951 0.003905 -0.038641 0.360032 -0.041542 0.004226 17 H 0.003556 0.000853 0.004314 -0.041359 0.360868 -0.038659 18 H -0.035751 0.004497 0.000524 0.004293 -0.041684 0.358350 7 8 9 10 11 12 1 C 0.303055 -0.095409 -0.079564 -0.036678 0.005631 0.002040 2 C -0.045718 0.002509 -0.003174 0.292758 -0.093077 -0.082212 3 C 0.008442 -0.000061 0.000358 -0.050588 0.000489 0.002714 4 C -0.000241 -0.000002 -0.000009 0.007344 -0.000066 0.000494 5 C 0.005247 0.000381 -0.000054 -0.000307 -0.000003 -0.000010 6 C -0.050891 0.003486 0.002276 0.006672 0.000095 -0.000047 7 C 4.458345 0.274560 0.554247 -0.016044 -0.000754 -0.000160 8 O 0.274560 8.251704 -0.088977 0.000098 -0.000125 -0.000001 9 O 0.554247 -0.088977 8.059024 0.011015 -0.004854 -0.000787 10 C -0.016044 0.000098 0.011015 4.469390 0.263197 0.563822 11 O -0.000754 -0.000125 -0.004854 0.263197 8.256891 -0.085111 12 O -0.000160 -0.000001 -0.000787 0.563822 -0.085111 8.033944 13 H -0.008226 0.219502 0.010906 -0.000031 0.000002 0.000000 14 H -0.000093 0.000002 0.000437 -0.005908 0.216840 0.010554 15 H -0.000109 0.000000 0.000003 -0.006073 0.000261 0.006384 16 H 0.000009 0.000000 0.000000 -0.000162 0.000001 0.000001 17 H -0.000132 -0.000003 0.000000 0.000009 0.000000 0.000000 18 H -0.009102 0.008580 0.000087 -0.000094 0.000001 0.000000 13 14 15 16 17 18 1 C 0.010942 -0.000319 0.004621 0.000951 0.003556 -0.035751 2 C -0.000138 0.010474 -0.042078 0.003905 0.000853 0.004497 3 C 0.000004 -0.000194 0.359193 -0.038641 0.004314 0.000524 4 C 0.000001 0.000003 -0.040109 0.360032 -0.041359 0.004293 5 C 0.000008 0.000000 0.004266 -0.041542 0.360868 -0.041684 6 C -0.000560 0.000016 0.000544 0.004226 -0.038659 0.358350 7 C -0.008226 -0.000093 -0.000109 0.000009 -0.000132 -0.009102 8 O 0.219502 0.000002 0.000000 0.000000 -0.000003 0.008580 9 O 0.010906 0.000437 0.000003 0.000000 0.000000 0.000087 10 C -0.000031 -0.005908 -0.006073 -0.000162 0.000009 -0.000094 11 O 0.000002 0.216840 0.000261 0.000001 0.000000 0.000001 12 O 0.000000 0.010554 0.006384 0.000001 0.000000 0.000000 13 H 0.353001 0.000000 0.000000 0.000000 0.000000 -0.000266 14 H 0.000000 0.356257 -0.000045 0.000000 0.000000 0.000000 15 H 0.000000 -0.000045 0.553005 -0.004863 -0.000161 0.000016 16 H 0.000000 0.000000 -0.004863 0.574100 -0.005101 -0.000163 17 H 0.000000 0.000000 -0.000161 -0.005101 0.575438 -0.004985 18 H -0.000266 0.000000 0.000016 -0.000163 -0.004985 0.549096 Mulliken atomic charges: 1 1 C 0.066673 2 C 0.077686 3 C -0.163066 4 C -0.121943 5 C -0.122867 6 C -0.168598 7 C 0.527565 8 O -0.576247 9 O -0.460934 10 C 0.501582 11 O -0.559417 12 O -0.451627 13 H 0.414856 14 H 0.411975 15 H 0.165147 16 H 0.147249 17 H 0.145363 18 H 0.166601 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066673 2 C 0.077686 3 C 0.002081 4 C 0.025306 5 C 0.022496 6 C -0.001997 7 C 0.527565 8 O -0.161391 9 O -0.460934 10 C 0.501582 11 O -0.147441 12 O -0.451627 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.147192 2 C -0.080013 3 C -0.062319 4 C 0.025689 5 C -0.019633 6 C -0.033917 7 C 1.226524 8 O -0.711190 9 O -0.734022 10 C 1.212884 11 O -0.688177 12 O -0.729444 13 H 0.296926 14 H 0.281865 15 H 0.053299 16 H 0.026401 17 H 0.025069 18 H 0.057251 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.147192 2 C -0.080013 3 C -0.009020 4 C 0.052089 5 C 0.005436 6 C 0.023334 7 C 1.226524 8 O -0.414264 9 O -0.734022 10 C 1.212884 11 O -0.406312 12 O -0.729444 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1860.5026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0503 Y= 1.5934 Z= 1.2985 Tot= 2.9032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8294 YY= -61.2579 ZZ= -70.8550 XY= 3.5289 XZ= 4.8621 YZ= -4.2370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1513 YY= 1.7229 ZZ= -7.8742 XY= 3.5289 XZ= 4.8621 YZ= -4.2370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.5205 YYY= 41.0569 ZZZ= -0.2557 XYY= 11.5385 XXY= -3.3987 XXZ= 13.7192 XZZ= 10.3834 YZZ= 2.1031 YYZ= 6.8943 XYZ= -5.4656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -996.9457 YYYY= -917.7464 ZZZZ= -136.9406 XXXY= -32.8914 XXXZ= 40.2964 YYYX= 94.2701 YYYZ= -33.6114 ZZZX= 3.5244 ZZZY= -1.2358 XXYY= -305.7993 XXZZ= -227.7578 YYZZ= -198.8953 XXYZ= -11.8513 YYXZ= 21.9070 ZZXY= -5.0307 N-N= 6.734628804869D+02 E-N=-2.771404169125D+03 KE= 6.039236625283D+02 Exact polarizability: 119.530 1.096 106.466 -2.151 4.891 42.144 Approx polarizability: 190.744 -3.099 175.834 -9.365 15.826 71.112 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062487 0.000013069 0.000012209 2 6 0.000030233 0.000049739 0.000060245 3 6 -0.000005249 -0.000009525 0.000155630 4 6 -0.000001221 -0.000009291 0.000158691 5 6 0.000010891 -0.000011914 0.000185590 6 6 -0.000009306 -0.000012601 0.000145484 7 6 0.000726712 -0.000621515 -0.001085049 8 8 -0.000003614 0.000535762 0.000870536 9 8 -0.000543576 0.000091707 0.000897479 10 6 -0.000733731 -0.001009041 -0.002069194 11 8 0.000836973 0.000279264 0.001519727 12 8 -0.000084191 0.000653427 0.001197506 13 1 -0.000099614 0.000002306 -0.000593550 14 1 -0.000045677 0.000066325 -0.000603073 15 1 -0.000004795 -0.000007074 -0.000212881 16 1 0.000000648 -0.000003439 -0.000215377 17 1 -0.000013062 -0.000001118 -0.000214606 18 1 0.000001065 -0.000006080 -0.000209367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069194 RMS 0.000545546 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 192 basis functions, 360 primitive gaussians, 192 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 673.4628804869 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 192 RedAO= T NBF= 192 NBsUse= 192 1.00D-06 NBFU= 192 The nuclear repulsion energy is now 673.4628804869 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -609.382366168 A.U. after 10 cycles Convg = 0.5033D-08 -V/T = 2.0090 S**2 = 0.0000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 192 NOA= 43 NOB= 43 NVA= 149 NVB= 149 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 46 with in-core refinement. Isotropic polarizability for W= 0.000000 89.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20336 -19.19342 -19.14557 -19.13921 -10.33035 Alpha occ. eigenvalues -- -10.32502 -10.22547 -10.22478 -10.21391 -10.21366 Alpha occ. eigenvalues -- -10.21224 -10.21205 -1.11250 -1.10368 -1.02112 Alpha occ. eigenvalues -- -1.01411 -0.88025 -0.78572 -0.77771 -0.68416 Alpha occ. eigenvalues -- -0.65432 -0.61593 -0.59008 -0.54252 -0.51063 Alpha occ. eigenvalues -- -0.48584 -0.48323 -0.47515 -0.47043 -0.45332 Alpha occ. eigenvalues -- -0.44411 -0.43010 -0.41142 -0.40161 -0.38255 Alpha occ. eigenvalues -- -0.37404 -0.36883 -0.32793 -0.31233 -0.28842 Alpha occ. eigenvalues -- -0.28460 -0.27108 -0.26336 Alpha virt. eigenvalues -- -0.06084 -0.03092 0.02784 0.04367 0.06896 Alpha virt. eigenvalues -- 0.08303 0.09522 0.13971 0.15139 0.16319 Alpha virt. eigenvalues -- 0.17475 0.22505 0.23441 0.26650 0.27302 Alpha virt. eigenvalues -- 0.28633 0.30122 0.34119 0.36194 0.37594 Alpha virt. eigenvalues -- 0.40244 0.48823 0.49518 0.52031 0.52695 Alpha virt. eigenvalues -- 0.53405 0.53752 0.54998 0.57613 0.58004 Alpha virt. eigenvalues -- 0.59169 0.59767 0.61395 0.62657 0.63127 Alpha virt. eigenvalues -- 0.64223 0.66401 0.67235 0.69702 0.71592 Alpha virt. eigenvalues -- 0.72775 0.76556 0.78021 0.80949 0.81430 Alpha virt. eigenvalues -- 0.81875 0.82566 0.84335 0.86092 0.87441 Alpha virt. eigenvalues -- 0.89573 0.90429 0.91192 0.92794 0.95302 Alpha virt. eigenvalues -- 0.98307 0.98837 1.03113 1.03840 1.05207 Alpha virt. eigenvalues -- 1.06913 1.08521 1.10423 1.11568 1.14249 Alpha virt. eigenvalues -- 1.16152 1.22240 1.23216 1.25805 1.27200 Alpha virt. eigenvalues -- 1.28785 1.35884 1.39102 1.41248 1.43214 Alpha virt. eigenvalues -- 1.44905 1.45652 1.46408 1.47654 1.49447 Alpha virt. eigenvalues -- 1.52868 1.59275 1.65460 1.67308 1.70226 Alpha virt. eigenvalues -- 1.72162 1.74329 1.76685 1.77648 1.79203 Alpha virt. eigenvalues -- 1.79843 1.81879 1.84195 1.84946 1.86842 Alpha virt. eigenvalues -- 1.88023 1.90612 1.93341 1.96297 1.98991 Alpha virt. eigenvalues -- 2.00082 2.02169 2.02389 2.04128 2.11331 Alpha virt. eigenvalues -- 2.12817 2.14089 2.16639 2.23657 2.25650 Alpha virt. eigenvalues -- 2.27651 2.29917 2.35240 2.38003 2.38514 Alpha virt. eigenvalues -- 2.42907 2.47129 2.53421 2.55610 2.58775 Alpha virt. eigenvalues -- 2.60469 2.63725 2.65279 2.67832 2.70024 Alpha virt. eigenvalues -- 2.73673 2.75822 2.79342 2.80702 2.85808 Alpha virt. eigenvalues -- 2.90346 2.95135 2.99932 3.07109 3.09807 Alpha virt. eigenvalues -- 3.21499 3.42149 3.83860 3.84876 4.04944 Alpha virt. eigenvalues -- 4.07412 4.09717 4.15967 4.21002 4.29406 Alpha virt. eigenvalues -- 4.36275 4.41397 4.51638 4.75642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951490 0.493469 -0.014896 -0.041870 -0.018556 0.478139 2 C 0.493469 4.978191 0.500030 -0.024152 -0.040082 -0.032714 3 C -0.014896 0.500030 4.970597 0.499395 -0.024233 -0.054479 4 C -0.041870 -0.024152 0.499395 4.887132 0.535685 -0.024520 5 C -0.018556 -0.040082 -0.024233 0.535685 4.878606 0.503544 6 C 0.478139 -0.032714 -0.054479 -0.024520 0.503544 5.013543 7 C 0.303221 -0.045611 0.008436 -0.000238 0.005278 -0.050601 8 O -0.095127 0.002531 -0.000060 -0.000002 0.000392 0.003391 9 O -0.080208 -0.003009 0.000360 -0.000009 -0.000053 0.002288 10 C -0.036263 0.294039 -0.050805 0.007241 -0.000300 0.006659 11 O 0.005383 -0.093246 0.000526 -0.000066 -0.000003 0.000097 12 O 0.002010 -0.082916 0.002877 0.000496 -0.000010 -0.000047 13 H 0.010971 -0.000138 0.000004 0.000001 0.000008 -0.000557 14 H -0.000295 0.010429 -0.000191 0.000003 0.000000 0.000016 15 H 0.004616 -0.041876 0.359062 -0.040140 0.004255 0.000551 16 H 0.000952 0.003907 -0.038742 0.360059 -0.041449 0.004222 17 H 0.003545 0.000849 0.004317 -0.041346 0.360993 -0.038591 18 H -0.036053 0.004489 0.000522 0.004301 -0.041583 0.358358 7 8 9 10 11 12 1 C 0.303221 -0.095127 -0.080208 -0.036263 0.005383 0.002010 2 C -0.045611 0.002531 -0.003009 0.294039 -0.093246 -0.082916 3 C 0.008436 -0.000060 0.000360 -0.050805 0.000526 0.002877 4 C -0.000238 -0.000002 -0.000009 0.007241 -0.000066 0.000496 5 C 0.005278 0.000392 -0.000053 -0.000300 -0.000003 -0.000010 6 C -0.050601 0.003391 0.002288 0.006659 0.000097 -0.000047 7 C 4.457859 0.277664 0.552492 -0.016124 -0.000730 -0.000152 8 O 0.277664 8.242740 -0.089008 0.000089 -0.000124 -0.000001 9 O 0.552492 -0.089008 8.069420 0.010865 -0.004870 -0.000798 10 C -0.016124 0.000089 0.010865 4.462348 0.270078 0.561687 11 O -0.000730 -0.000124 -0.004870 0.270078 8.240501 -0.085114 12 O -0.000152 -0.000001 -0.000798 0.561687 -0.085114 8.047382 13 H -0.008266 0.219407 0.010734 -0.000030 0.000002 0.000000 14 H -0.000102 0.000002 0.000428 -0.005924 0.218001 0.010006 15 H -0.000110 0.000000 0.000003 -0.006087 0.000261 0.006440 16 H 0.000009 0.000000 0.000000 -0.000162 0.000001 0.000001 17 H -0.000131 -0.000003 0.000000 0.000009 0.000000 0.000000 18 H -0.008982 0.008511 0.000088 -0.000093 0.000001 0.000000 13 14 15 16 17 18 1 C 0.010971 -0.000295 0.004616 0.000952 0.003545 -0.036053 2 C -0.000138 0.010429 -0.041876 0.003907 0.000849 0.004489 3 C 0.000004 -0.000191 0.359062 -0.038742 0.004317 0.000522 4 C 0.000001 0.000003 -0.040140 0.360059 -0.041346 0.004301 5 C 0.000008 0.000000 0.004255 -0.041449 0.360993 -0.041583 6 C -0.000557 0.000016 0.000551 0.004222 -0.038591 0.358358 7 C -0.008266 -0.000102 -0.000110 0.000009 -0.000131 -0.008982 8 O 0.219407 0.000002 0.000000 0.000000 -0.000003 0.008511 9 O 0.010734 0.000428 0.000003 0.000000 0.000000 0.000088 10 C -0.000030 -0.005924 -0.006087 -0.000162 0.000009 -0.000093 11 O 0.000002 0.218001 0.000261 0.000001 0.000000 0.000001 12 O 0.000000 0.010006 0.006440 0.000001 0.000000 0.000000 13 H 0.353845 0.000000 0.000000 0.000000 0.000000 -0.000263 14 H 0.000000 0.352850 -0.000044 0.000000 0.000000 0.000000 15 H 0.000000 -0.000044 0.552833 -0.004854 -0.000161 0.000016 16 H 0.000000 0.000000 -0.004854 0.573917 -0.005096 -0.000164 17 H 0.000000 0.000000 -0.000161 -0.005096 0.574762 -0.004992 18 H -0.000263 0.000000 0.000016 -0.000164 -0.004992 0.549405 Mulliken atomic charges: 1 1 C 0.069472 2 C 0.075809 3 C -0.162721 4 C -0.121967 5 C -0.122493 6 C -0.169298 7 C 0.526088 8 O -0.570402 9 O -0.468722 10 C 0.502773 11 O -0.550696 12 O -0.461862 13 H 0.414283 14 H 0.414821 15 H 0.165234 16 H 0.147400 17 H 0.145844 18 H 0.166439 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069472 2 C 0.075809 3 C 0.002512 4 C 0.025432 5 C 0.023351 6 C -0.002859 7 C 0.526088 8 O -0.156119 9 O -0.468722 10 C 0.502773 11 O -0.135875 12 O -0.461862 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.149012 2 C -0.080004 3 C -0.062820 4 C 0.026612 5 C -0.020125 6 C -0.032919 7 C 1.231305 8 O -0.706195 9 O -0.744441 10 C 1.216489 11 O -0.682319 12 O -0.742245 13 H 0.296496 14 H 0.286597 15 H 0.053452 16 H 0.026491 17 H 0.025588 18 H 0.057051 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.149012 2 C -0.080004 3 C -0.009368 4 C 0.053103 5 C 0.005463 6 C 0.024132 7 C 1.231305 8 O -0.409699 9 O -0.744441 10 C 1.216489 11 O -0.395722 12 O -0.742245 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1860.4976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0708 Y= 1.6404 Z= 1.7034 Tot= 3.1434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7719 YY= -61.3165 ZZ= -70.8472 XY= 3.5240 XZ= 4.9252 YZ= -4.3116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2066 YY= 1.6621 ZZ= -7.8687 XY= 3.5240 XZ= 4.9252 YZ= -4.3116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.5274 YYY= 41.8560 ZZZ= 0.4232 XYY= 11.3079 XXY= -3.5413 XXZ= 15.1562 XZZ= 10.3952 YZZ= 2.0894 YYZ= 8.0201 XYZ= -5.5692 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -995.7301 YYYY= -917.9740 ZZZZ= -136.8451 XXXY= -33.4837 XXXZ= 39.8316 YYYX= 94.9976 YYYZ= -33.8299 ZZZX= 3.9652 ZZZY= -1.4511 XXYY= -306.0928 XXZZ= -227.5516 YYZZ= -199.0555 XXYZ= -12.3618 YYXZ= 22.5050 ZZXY= -5.1904 N-N= 6.734628804869D+02 E-N=-2.771409649783D+03 KE= 6.039224040465D+02 Exact polarizability: 119.443 1.187 106.486 -2.131 4.908 42.152 Approx polarizability: 190.578 -2.888 175.864 -9.198 15.835 71.111 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062059 -0.000014483 -0.000002260 2 6 -0.000027022 -0.000047837 -0.000050022 3 6 0.000001309 0.000008577 -0.000166943 4 6 0.000003696 0.000004682 -0.000159310 5 6 -0.000010650 0.000014060 -0.000183220 6 6 0.000004108 0.000012109 -0.000156546 7 6 -0.000727997 0.000624208 0.001097042 8 8 0.000005692 -0.000539395 -0.000849466 9 8 0.000542629 -0.000085323 -0.000923357 10 6 0.000731970 0.001013907 0.002066867 11 8 -0.000832243 -0.000269510 -0.001513230 12 8 0.000083385 -0.000664067 -0.001213941 13 1 0.000098234 -0.000000828 0.000599038 14 1 0.000049424 -0.000068645 0.000601076 15 1 0.000007591 0.000005201 0.000208560 16 1 -0.000001235 0.000001420 0.000213061 17 1 0.000011093 -0.000000759 0.000217601 18 1 -0.000002041 0.000006681 0.000215050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066867 RMS 0.000546769 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.4045942137D-03 Isotropic polarizability= 89.37 Bohr**3. 1 2 3 1 0.119494D+03 2 0.114112D+01 0.106482D+03 3 -0.214112D+01 0.489914D+01 0.421480D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 5.3832403747D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 16 D= 5.4288847333D-03 Max difference in off-diagonal hyperpolarizabilities= 6.8392597047D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.918052D+02 K= 2 block: 1 2 1 0.398046D+02 2 0.668312D+02 0.602014D+02 K= 3 block: 1 2 3 1 0.232511D+02 2 -0.241368D+02 -0.534442D+01 3 -0.552141D+01 -0.445539D+01 -0.206217D+01 Full mass-weighted force constant matrix: Low frequencies --- -8.4365 -7.1464 0.0003 0.0006 0.0009 2.2886 Low frequencies --- 34.4613 93.3607 112.5011 Diagonal vibrational polarizability: 20.6895805 22.8929865 23.7879006 Diagonal vibrational hyperpolarizability: -30.3595702 41.1609081 103.3571737 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 -- 34.4546 93.3602 112.4952 Red. masses -- 11.7861 10.6941 4.4127 Frc consts -- 0.0082 0.0549 0.0329 IR Inten -- 0.3253 1.1441 0.5681 Raman Activ -- 0.4938 1.4574 4.6704 Depolar (P) -- 0.7495 0.6731 0.7428 Depolar (U) -- 0.8568 0.8046 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.05 0.02 0.04 -0.01 0.00 -0.09 2 6 0.00 -0.02 -0.02 0.06 0.01 0.01 -0.01 0.00 0.11 3 6 -0.01 -0.01 -0.08 0.04 0.02 -0.04 -0.01 0.00 0.27 4 6 0.00 0.00 -0.12 0.04 0.00 -0.04 -0.01 0.00 0.15 5 6 0.01 0.00 -0.09 0.04 0.00 0.00 -0.02 0.00 -0.19 6 6 0.02 -0.01 -0.02 0.04 0.00 0.03 -0.02 0.00 -0.27 7 6 0.00 0.02 0.00 -0.01 0.12 0.08 0.00 0.00 0.02 8 8 0.11 -0.12 0.41 -0.27 0.19 -0.20 -0.02 -0.05 0.14 9 8 -0.14 0.16 -0.33 0.13 0.17 0.32 0.03 0.04 0.05 10 6 -0.02 -0.04 0.06 -0.01 -0.13 -0.02 0.00 0.00 -0.01 11 8 0.13 0.27 -0.21 0.22 -0.07 -0.25 0.10 -0.05 -0.06 12 8 -0.13 -0.28 0.34 -0.27 -0.32 0.12 -0.06 0.06 -0.11 13 1 0.06 -0.06 0.36 -0.29 0.24 -0.16 0.00 -0.03 0.23 14 1 0.10 0.22 -0.16 0.12 -0.23 -0.28 0.10 -0.03 -0.19 15 1 0.00 -0.01 -0.08 0.05 0.02 -0.08 -0.01 -0.01 0.45 16 1 -0.01 0.01 -0.17 0.05 0.00 -0.07 -0.01 -0.01 0.27 17 1 0.01 0.01 -0.12 0.04 0.00 -0.01 -0.02 0.01 -0.34 18 1 0.02 -0.01 0.00 0.03 -0.01 0.05 -0.02 0.00 -0.46 4 5 6 A A A Frequencies -- 163.9479 184.8385 239.0189 Red. masses -- 5.7949 7.6298 5.0186 Frc consts -- 0.0918 0.1536 0.1689 IR Inten -- 3.1347 1.8358 1.3493 Raman Activ -- 3.2913 1.2246 0.2234 Depolar (P) -- 0.7485 0.7439 0.7499 Depolar (U) -- 0.8562 0.8531 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.27 0.06 0.03 0.05 0.09 -0.15 0.10 2 6 0.00 0.02 0.26 0.08 0.03 0.06 -0.04 -0.17 0.09 3 6 0.01 0.00 0.05 0.08 0.03 0.03 -0.15 -0.03 0.06 4 6 0.00 -0.01 -0.23 0.07 0.01 -0.04 -0.10 0.14 -0.05 5 6 -0.03 -0.02 -0.18 0.05 0.00 -0.04 0.06 0.16 -0.04 6 6 -0.04 0.00 0.12 0.05 0.01 0.01 0.16 0.00 0.06 7 6 -0.03 -0.03 0.07 -0.04 0.13 -0.07 0.02 -0.08 0.01 8 8 0.09 0.05 -0.09 -0.08 0.09 0.04 -0.21 -0.09 -0.03 9 8 -0.13 -0.16 -0.05 -0.12 0.26 -0.29 0.04 0.12 -0.06 10 6 0.02 0.05 0.08 0.01 -0.11 0.07 0.01 -0.09 0.02 11 8 0.20 -0.02 -0.04 -0.02 -0.38 0.23 -0.02 0.07 -0.03 12 8 -0.09 0.11 -0.06 -0.05 -0.05 -0.04 0.18 0.02 -0.05 13 1 0.07 -0.02 -0.30 -0.18 0.19 -0.09 -0.34 0.07 -0.12 14 1 0.20 0.01 -0.27 -0.12 -0.57 0.30 0.11 0.31 -0.14 15 1 0.02 0.01 0.00 0.08 0.03 0.03 -0.31 -0.05 0.08 16 1 0.00 -0.02 -0.48 0.08 -0.01 -0.09 -0.18 0.25 -0.13 17 1 -0.04 -0.03 -0.39 0.05 -0.01 -0.09 0.11 0.28 -0.12 18 1 -0.05 0.00 0.12 0.04 0.00 0.00 0.30 0.02 0.07 7 8 9 A A A Frequencies -- 328.8069 358.9392 406.2392 Red. masses -- 8.0011 7.4476 5.3009 Frc consts -- 0.5097 0.5653 0.5154 IR Inten -- 0.8080 0.3517 7.4304 Raman Activ -- 2.3647 1.0958 4.2268 Depolar (P) -- 0.7466 0.4930 0.3318 Depolar (U) -- 0.8549 0.6604 0.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.12 -0.02 0.03 0.17 0.02 0.03 -0.01 2 6 -0.08 -0.04 0.07 0.03 -0.03 -0.14 0.08 0.09 -0.10 3 6 0.00 -0.14 0.13 0.00 0.03 0.14 0.17 0.03 0.16 4 6 0.00 -0.20 -0.02 -0.01 0.04 0.12 0.20 0.04 -0.03 5 6 0.09 -0.18 -0.09 -0.04 0.03 -0.21 0.13 0.04 -0.12 6 6 0.07 -0.12 0.09 -0.02 0.02 0.04 0.07 0.09 0.16 7 6 0.17 0.06 0.03 -0.08 0.10 0.15 -0.03 -0.09 -0.03 8 8 0.16 0.09 -0.05 0.13 0.22 -0.01 -0.19 -0.15 0.02 9 8 0.19 0.21 -0.04 -0.19 -0.06 0.04 -0.04 -0.14 -0.01 10 6 -0.19 0.00 -0.03 0.06 -0.13 -0.19 0.00 0.09 -0.11 11 8 -0.30 0.14 -0.03 -0.15 0.00 -0.10 -0.12 0.06 0.00 12 8 -0.19 0.04 -0.09 0.27 -0.22 0.01 -0.13 -0.02 -0.01 13 1 0.12 0.09 -0.21 0.18 0.04 -0.25 -0.27 0.02 0.15 14 1 -0.15 0.40 0.01 -0.14 -0.01 0.18 -0.19 -0.10 0.30 15 1 0.11 -0.12 0.17 -0.04 0.02 0.27 0.21 0.03 0.34 16 1 -0.03 -0.17 -0.10 0.00 0.02 0.24 0.20 0.04 -0.08 17 1 0.10 -0.15 -0.24 -0.05 0.02 -0.47 0.10 -0.04 -0.27 18 1 -0.03 -0.13 0.13 0.00 0.02 0.07 0.08 0.09 0.33 10 11 12 A A A Frequencies -- 416.1972 528.8222 568.8265 Red. masses -- 3.7785 3.4602 4.7345 Frc consts -- 0.3856 0.5701 0.9026 IR Inten -- 3.5472 16.7003 9.7651 Raman Activ -- 1.7364 1.9444 1.5622 Depolar (P) -- 0.4476 0.4129 0.5505 Depolar (U) -- 0.6184 0.5845 0.7101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.19 -0.01 0.03 0.15 -0.04 0.11 0.14 2 6 -0.02 0.02 -0.03 -0.03 0.06 -0.10 0.06 0.12 0.24 3 6 -0.05 0.03 0.21 -0.05 0.04 -0.08 0.10 0.16 0.03 4 6 -0.09 -0.01 -0.17 -0.08 -0.03 0.15 0.04 0.01 -0.05 5 6 -0.11 -0.02 -0.01 -0.11 -0.02 -0.14 -0.13 -0.02 0.12 6 6 -0.09 -0.02 0.21 -0.08 -0.02 0.07 -0.15 0.04 -0.09 7 6 0.01 0.03 -0.13 0.12 -0.07 0.04 0.07 -0.03 -0.06 8 8 0.05 -0.01 0.00 -0.02 -0.11 -0.03 -0.05 -0.11 0.00 9 8 0.11 0.06 0.02 0.13 0.06 -0.05 0.11 0.00 -0.03 10 6 0.03 -0.01 -0.01 0.02 0.11 -0.05 0.02 -0.11 -0.07 11 8 0.05 -0.05 -0.01 0.08 -0.02 -0.01 -0.13 0.00 -0.05 12 8 0.09 -0.03 0.03 0.02 0.03 0.06 0.10 -0.12 -0.04 13 1 0.18 -0.10 0.30 -0.21 0.08 -0.26 -0.16 0.08 0.05 14 1 0.01 -0.13 -0.02 -0.22 -0.56 0.25 0.05 0.30 0.00 15 1 -0.06 0.03 0.46 -0.02 0.05 -0.14 0.15 0.17 -0.28 16 1 -0.06 -0.05 -0.35 -0.05 -0.08 0.30 0.15 -0.13 -0.34 17 1 -0.11 -0.01 -0.01 -0.11 -0.01 -0.32 -0.17 -0.11 0.04 18 1 -0.11 -0.01 0.49 -0.12 -0.02 0.07 -0.23 0.03 -0.42 13 14 15 A A A Frequencies -- 593.8064 617.1723 636.6847 Red. masses -- 1.4582 1.3070 4.3693 Frc consts -- 0.3029 0.2933 1.0435 IR Inten -- 50.7381 75.4184 54.6851 Raman Activ -- 5.9015 6.4522 1.5870 Depolar (P) -- 0.7062 0.7316 0.7447 Depolar (U) -- 0.8278 0.8450 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 0.01 -0.06 -0.07 -0.14 0.00 2 6 -0.02 -0.02 0.06 0.01 0.01 -0.05 0.13 -0.09 -0.01 3 6 -0.02 -0.03 0.05 0.00 0.03 0.04 0.06 0.03 -0.01 4 6 -0.01 0.00 -0.07 -0.01 0.00 -0.05 0.06 0.10 0.01 5 6 0.03 0.00 0.08 -0.02 -0.01 0.03 -0.14 0.08 -0.01 6 6 0.03 -0.01 -0.07 -0.01 -0.02 -0.03 -0.07 -0.05 0.01 7 6 0.00 0.00 0.02 0.04 -0.01 0.07 -0.11 -0.09 0.03 8 8 0.01 0.02 0.01 0.02 0.00 0.05 0.11 -0.08 -0.06 9 8 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.02 0.17 0.06 10 6 0.01 0.04 -0.05 0.01 0.00 0.00 0.16 -0.03 -0.02 11 8 0.00 0.04 -0.06 0.00 -0.01 0.01 0.02 0.11 0.11 12 8 0.02 0.01 0.00 -0.01 0.00 0.00 -0.14 -0.06 -0.12 13 1 -0.02 0.01 -0.10 -0.40 0.28 -0.80 0.25 -0.39 -0.31 14 1 -0.36 -0.66 0.55 0.08 0.13 -0.10 0.08 0.17 0.56 15 1 -0.03 -0.03 0.01 0.00 0.03 0.17 -0.11 0.01 0.01 16 1 -0.04 0.03 -0.20 0.01 -0.03 -0.03 0.13 0.01 0.04 17 1 0.04 0.02 0.13 -0.02 0.00 0.15 -0.16 0.03 0.00 18 1 0.04 -0.01 -0.15 -0.01 -0.02 0.06 0.11 -0.03 0.04 16 17 18 A A A Frequencies -- 642.3716 713.8335 750.5348 Red. masses -- 4.9424 3.5158 3.8275 Frc consts -- 1.2016 1.0555 1.2703 IR Inten -- 42.8889 2.4262 53.9687 Raman Activ -- 2.8490 3.5495 14.6313 Depolar (P) -- 0.6881 0.1992 0.0807 Depolar (U) -- 0.8153 0.3322 0.1494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.02 0.00 0.04 -0.03 0.13 0.06 -0.05 -0.06 2 6 -0.13 -0.03 0.03 0.02 0.04 -0.17 0.05 0.06 0.07 3 6 0.05 -0.23 0.01 0.00 0.07 0.11 0.05 0.18 -0.02 4 6 0.18 0.01 -0.01 -0.04 0.00 -0.12 0.00 0.02 0.07 5 6 0.11 0.04 0.01 -0.01 -0.01 0.11 0.02 -0.02 -0.02 6 6 -0.09 0.28 -0.01 0.03 -0.07 -0.12 0.11 -0.18 0.06 7 6 -0.07 -0.09 0.03 0.02 -0.08 0.18 -0.17 -0.01 -0.11 8 8 0.09 -0.09 -0.04 -0.01 -0.04 -0.10 0.07 -0.09 0.01 9 8 0.01 0.16 0.04 -0.05 0.07 -0.03 -0.06 0.06 0.10 10 6 -0.08 0.03 0.00 0.00 0.13 -0.09 -0.12 0.04 0.03 11 8 -0.02 -0.09 -0.07 -0.02 -0.08 0.01 -0.07 -0.06 -0.10 12 8 0.08 0.02 0.08 -0.01 0.02 0.08 0.05 0.07 0.09 13 1 0.07 -0.25 -0.48 0.30 -0.32 0.38 0.06 -0.26 -0.42 14 1 -0.04 -0.08 -0.38 0.09 0.16 -0.42 -0.15 -0.18 -0.35 15 1 0.05 -0.23 -0.02 0.03 0.07 0.34 0.11 0.20 -0.27 16 1 0.07 0.17 -0.04 0.00 -0.05 -0.11 0.09 -0.09 -0.17 17 1 -0.01 -0.22 0.01 0.02 0.06 0.25 0.08 0.14 -0.28 18 1 -0.09 0.28 -0.02 0.03 -0.07 -0.19 0.17 -0.18 -0.09 19 20 21 A A A Frequencies -- 754.6093 804.3761 810.5498 Red. masses -- 2.2496 2.8515 2.9487 Frc consts -- 0.7547 1.0870 1.1414 IR Inten -- 103.7930 11.1969 8.3884 Raman Activ -- 4.0121 0.3273 0.8541 Depolar (P) -- 0.3551 0.6635 0.4391 Depolar (U) -- 0.5241 0.7977 0.6102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.01 0.02 -0.07 -0.01 0.02 -0.23 2 6 -0.02 -0.02 -0.03 -0.02 0.05 0.22 -0.01 0.04 0.05 3 6 -0.05 -0.07 0.05 -0.05 0.02 -0.05 -0.01 0.04 0.03 4 6 -0.06 -0.02 0.04 -0.09 -0.06 -0.01 -0.03 -0.04 0.10 5 6 0.04 0.00 0.07 0.08 -0.03 -0.11 0.03 -0.02 0.02 6 6 0.02 0.01 0.02 0.04 0.02 -0.02 0.00 0.03 0.05 7 6 -0.04 0.04 -0.12 -0.02 -0.01 0.02 0.09 -0.08 0.26 8 8 0.01 0.01 0.04 0.01 -0.03 -0.02 -0.02 0.01 -0.06 9 8 0.02 -0.01 0.03 -0.03 0.02 0.01 -0.05 0.02 -0.06 10 6 0.11 0.12 -0.14 0.11 0.12 -0.18 0.01 -0.03 0.01 11 8 0.01 -0.03 0.08 -0.03 -0.04 0.03 0.01 0.01 0.01 12 8 -0.04 -0.05 0.03 0.00 -0.07 0.03 0.01 -0.02 -0.02 13 1 -0.08 0.08 -0.14 0.03 -0.08 -0.05 0.10 -0.11 0.11 14 1 0.16 0.24 -0.07 0.09 0.17 0.02 0.02 0.03 0.07 15 1 -0.05 -0.07 -0.31 0.04 0.03 -0.06 0.07 0.06 -0.52 16 1 -0.13 0.07 -0.48 -0.13 -0.01 0.44 -0.04 -0.02 -0.55 17 1 0.05 0.05 -0.48 0.13 0.05 0.55 0.03 0.00 -0.46 18 1 0.00 0.01 -0.42 0.00 0.02 0.50 -0.05 0.03 0.02 22 23 24 A A A Frequencies -- 818.4549 910.7704 973.7490 Red. masses -- 5.3964 1.4515 1.3720 Frc consts -- 2.1298 0.7094 0.7665 IR Inten -- 12.3244 0.2745 2.8346 Raman Activ -- 1.1269 4.1252 0.7936 Depolar (P) -- 0.7500 0.7118 0.7453 Depolar (U) -- 0.8571 0.8317 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.16 0.09 0.00 0.00 -0.07 0.00 0.00 -0.03 2 6 -0.04 0.13 -0.13 0.00 0.00 0.07 0.00 0.00 -0.03 3 6 -0.08 0.12 0.01 0.00 0.01 -0.10 0.00 -0.01 0.10 4 6 -0.18 -0.16 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.07 5 6 0.24 -0.12 0.03 0.00 -0.01 0.05 -0.01 0.01 -0.07 6 6 0.06 0.14 0.00 0.00 0.00 0.10 0.00 0.00 0.10 7 6 -0.12 -0.02 -0.05 0.01 -0.01 0.04 0.01 -0.01 0.01 8 8 0.03 -0.14 -0.03 0.00 0.01 -0.01 0.00 0.01 0.00 9 8 -0.06 0.06 0.07 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 -0.19 0.12 0.02 0.02 -0.03 -0.01 -0.01 0.01 11 8 0.09 0.08 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 8 0.02 -0.05 -0.12 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.07 -0.28 -0.20 0.01 -0.01 0.00 0.01 -0.01 -0.01 14 1 0.08 0.04 0.35 0.00 0.01 0.01 0.00 0.00 -0.01 15 1 0.15 0.15 0.22 -0.03 -0.01 0.60 0.04 0.01 -0.56 16 1 -0.27 -0.05 0.06 0.00 -0.01 0.38 0.00 0.00 0.37 17 1 0.29 0.00 -0.05 0.00 0.00 -0.37 0.00 0.01 0.39 18 1 -0.22 0.10 -0.22 -0.03 -0.01 -0.57 -0.01 -0.01 -0.60 25 26 27 A A A Frequencies -- 1003.3900 1069.4180 1082.8582 Red. masses -- 1.2929 2.8482 6.1101 Frc consts -- 0.7669 1.9192 4.2213 IR Inten -- 0.5544 9.7337 52.2684 Raman Activ -- 0.0856 24.9450 1.2060 Depolar (P) -- 0.6478 0.1273 0.4339 Depolar (U) -- 0.7863 0.2258 0.6052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 0.00 -0.16 -0.26 0.03 2 6 0.00 0.00 0.00 -0.10 0.01 0.00 0.13 -0.16 -0.02 3 6 0.00 0.00 -0.06 -0.10 0.09 0.01 -0.06 0.30 0.01 4 6 0.00 0.00 0.10 0.16 0.18 0.00 -0.05 -0.08 0.00 5 6 0.00 0.00 -0.10 0.15 -0.12 -0.01 0.16 -0.12 0.00 6 6 0.00 0.00 0.05 -0.07 -0.16 0.00 -0.05 0.21 0.00 7 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.02 -0.18 -0.05 8 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.20 0.08 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.02 -0.05 10 6 0.00 0.00 0.00 -0.03 0.00 -0.04 0.06 0.04 0.03 11 8 0.00 0.00 0.00 0.04 0.02 0.05 -0.05 -0.03 -0.06 12 8 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.03 0.05 0.04 13 1 0.00 -0.01 0.00 -0.02 0.04 0.01 0.10 -0.05 -0.05 14 1 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.04 -0.01 -0.04 15 1 -0.04 -0.01 0.37 -0.52 0.05 -0.05 -0.30 0.28 -0.05 16 1 -0.01 0.01 -0.61 0.04 0.38 0.03 0.13 -0.30 0.00 17 1 0.01 -0.01 0.58 0.08 -0.33 0.00 0.02 -0.45 -0.02 18 1 -0.03 -0.01 -0.35 -0.50 -0.22 0.03 0.11 0.23 0.00 28 29 30 A A A Frequencies -- 1138.3658 1161.7890 1199.9067 Red. masses -- 3.3906 1.9576 1.1027 Frc consts -- 2.5887 1.5568 0.9354 IR Inten -- 152.8546 60.0960 1.9493 Raman Activ -- 1.1350 0.5635 8.8905 Depolar (P) -- 0.6923 0.4492 0.6746 Depolar (U) -- 0.8182 0.6199 0.8057 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.01 -0.11 -0.02 0.02 0.00 -0.01 0.00 2 6 0.22 -0.07 -0.02 -0.01 0.07 -0.01 0.00 0.01 0.00 3 6 -0.01 -0.06 0.01 0.07 -0.04 -0.01 0.03 0.01 0.00 4 6 -0.07 0.03 0.00 -0.04 0.03 0.00 -0.04 0.04 0.00 5 6 0.05 -0.03 0.00 0.06 0.04 0.00 -0.02 -0.05 0.00 6 6 -0.08 0.02 0.00 -0.05 -0.11 0.00 0.03 0.00 0.00 7 6 0.01 0.09 0.03 -0.01 -0.12 -0.01 0.00 0.00 0.00 8 8 0.02 -0.08 -0.04 -0.03 0.09 0.04 0.00 0.00 0.00 9 8 -0.04 0.00 0.01 0.06 -0.01 -0.03 0.00 0.00 0.00 10 6 0.16 0.02 0.13 0.02 -0.02 0.03 0.00 0.00 0.00 11 8 -0.11 -0.08 -0.15 -0.01 -0.02 -0.03 0.00 0.00 0.00 12 8 -0.04 0.09 0.06 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.09 0.13 0.08 0.11 -0.17 -0.10 -0.02 0.03 0.02 14 1 0.06 0.18 0.23 0.06 0.09 0.13 0.00 0.00 0.00 15 1 -0.35 -0.12 -0.07 0.49 0.01 0.04 0.33 0.05 0.02 16 1 -0.33 0.37 0.02 -0.29 0.37 0.00 -0.37 0.49 0.01 17 1 0.06 0.00 -0.01 0.26 0.49 0.00 -0.25 -0.57 0.00 18 1 -0.55 -0.03 0.03 -0.20 -0.13 0.02 0.33 0.04 -0.01 31 32 33 A A A Frequencies -- 1217.0697 1227.7176 1308.3999 Red. masses -- 1.9350 1.7418 1.4876 Frc consts -- 1.6887 1.5469 1.5004 IR Inten -- 145.1692 238.5329 7.3998 Raman Activ -- 11.6761 23.1883 0.8761 Depolar (P) -- 0.4362 0.1502 0.5070 Depolar (U) -- 0.6075 0.2612 0.6729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.08 0.00 0.10 0.03 -0.01 -0.09 0.08 0.00 2 6 0.05 -0.06 0.01 0.13 -0.05 0.02 0.09 0.10 0.01 3 6 0.05 0.04 0.00 0.03 -0.03 0.00 0.01 -0.05 0.00 4 6 -0.04 -0.01 0.00 -0.05 0.01 0.00 0.00 -0.03 0.00 5 6 0.06 0.01 0.00 -0.01 0.00 0.00 0.01 -0.03 0.00 6 6 -0.04 0.00 0.00 -0.04 0.04 0.00 0.00 -0.04 0.00 7 6 0.03 0.08 0.02 -0.01 -0.02 0.00 0.00 -0.04 0.00 8 8 0.07 -0.07 -0.05 -0.04 0.03 0.03 -0.01 0.01 0.00 9 8 -0.03 0.02 0.02 0.01 -0.01 -0.01 0.02 0.00 -0.01 10 6 -0.04 0.00 -0.02 -0.06 0.01 -0.04 0.00 -0.01 0.02 11 8 0.01 0.04 0.05 0.01 0.07 0.08 -0.01 0.02 0.01 12 8 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.00 -0.01 -0.01 13 1 -0.29 0.61 0.31 0.16 -0.34 -0.18 0.01 -0.02 -0.01 14 1 -0.15 -0.21 -0.32 -0.27 -0.35 -0.55 -0.08 -0.09 -0.17 15 1 0.23 0.06 0.02 -0.05 -0.04 -0.01 -0.66 -0.14 -0.03 16 1 -0.11 0.08 0.00 -0.19 0.18 0.01 -0.12 0.11 0.01 17 1 0.19 0.30 0.00 -0.02 0.00 -0.01 0.07 0.11 0.00 18 1 0.01 0.00 -0.02 -0.44 0.00 0.04 0.64 0.02 -0.02 34 35 36 A A A Frequencies -- 1355.7293 1391.9911 1394.2276 Red. masses -- 7.6741 2.5851 2.5316 Frc consts -- 8.3104 2.9512 2.8994 IR Inten -- 1.4128 109.8862 83.0988 Raman Activ -- 2.4657 9.9889 5.4466 Depolar (P) -- 0.6591 0.2568 0.4201 Depolar (U) -- 0.7945 0.4086 0.5916 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.29 0.00 -0.08 -0.07 0.01 -0.01 0.04 0.00 2 6 0.13 0.34 0.00 0.00 -0.02 0.00 -0.10 0.02 -0.01 3 6 -0.29 -0.05 0.00 -0.04 0.03 0.00 -0.07 -0.01 0.00 4 6 0.16 -0.23 -0.01 0.03 -0.03 0.00 0.02 0.03 0.00 5 6 0.10 0.27 0.00 0.05 0.02 0.00 0.01 0.02 0.00 6 6 -0.28 -0.03 0.01 -0.07 -0.01 0.00 0.03 -0.04 0.00 7 6 -0.02 -0.04 -0.03 0.08 0.29 0.05 -0.01 -0.02 0.00 8 8 0.04 0.01 -0.01 -0.07 -0.07 0.01 0.00 0.00 0.00 9 8 -0.04 0.01 0.03 0.04 -0.06 -0.04 0.00 0.00 0.00 10 6 -0.03 -0.02 0.01 0.02 0.00 0.01 0.27 0.02 0.15 11 8 0.00 0.01 0.01 -0.01 0.00 0.00 -0.09 0.03 -0.01 12 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.05 13 1 -0.12 0.30 0.14 0.29 -0.71 -0.35 -0.02 0.04 0.03 14 1 -0.01 -0.01 -0.04 -0.01 -0.01 -0.02 -0.34 -0.38 -0.65 15 1 0.17 0.02 0.04 0.18 0.06 0.01 0.29 0.04 0.01 16 1 -0.20 0.25 0.02 0.00 0.01 0.00 0.19 -0.19 -0.01 17 1 -0.16 -0.32 0.00 0.08 0.08 0.00 -0.05 -0.14 0.00 18 1 0.08 0.01 -0.05 0.31 0.03 -0.02 0.03 -0.04 0.00 37 38 39 A A A Frequencies -- 1491.7151 1535.6296 1631.8770 Red. masses -- 2.2416 2.7347 6.1999 Frc consts -- 2.9389 3.7996 9.7277 IR Inten -- 5.9288 14.9199 13.8124 Raman Activ -- 0.2145 5.0554 14.2909 Depolar (P) -- 0.4206 0.1743 0.3315 Depolar (U) -- 0.5921 0.2969 0.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.01 0.06 0.18 -0.01 0.10 -0.28 0.00 2 6 0.12 0.07 0.01 0.12 -0.14 0.00 0.04 0.28 0.00 3 6 -0.01 -0.10 0.00 -0.17 -0.02 0.00 -0.01 -0.16 0.00 4 6 -0.14 0.09 0.00 0.02 0.09 0.00 -0.12 0.33 0.01 5 6 0.10 0.12 0.00 0.06 -0.07 0.00 -0.05 -0.35 0.00 6 6 0.06 -0.08 0.00 -0.17 -0.03 0.00 -0.04 0.15 0.00 7 6 0.00 0.01 0.01 -0.02 -0.07 0.00 0.03 0.04 -0.02 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.01 10 6 -0.06 -0.01 -0.02 -0.05 0.00 -0.04 -0.01 0.00 0.03 11 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.02 0.02 0.01 -0.02 -0.02 13 1 0.01 -0.03 -0.02 -0.02 0.04 0.02 0.02 -0.02 -0.01 14 1 0.03 0.04 0.05 0.03 0.03 0.06 0.00 0.01 -0.02 15 1 0.12 -0.10 0.00 0.59 0.07 0.01 0.13 -0.16 0.00 16 1 0.31 -0.52 -0.01 0.25 -0.18 -0.01 0.37 -0.29 -0.01 17 1 -0.21 -0.62 0.00 0.18 0.14 0.00 0.29 0.38 0.00 18 1 -0.21 -0.13 0.01 0.58 0.05 -0.02 0.08 0.18 -0.01 40 41 42 A A A Frequencies -- 1655.4956 1827.6897 1833.3155 Red. masses -- 5.6584 10.0548 10.3100 Frc consts -- 9.1369 19.7892 20.4167 IR Inten -- 9.8648 329.3383 238.8168 Raman Activ -- 48.5838 43.6377 26.1550 Depolar (P) -- 0.7478 0.1902 0.2622 Depolar (U) -- 0.8557 0.3196 0.4154 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.02 -0.01 -0.09 0.01 0.02 0.00 0.01 0.00 2 6 -0.21 -0.06 0.00 0.01 -0.01 0.00 0.04 -0.08 -0.02 3 6 0.34 0.02 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 4 6 -0.22 0.07 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 0.19 0.11 0.00 0.01 0.02 0.00 0.01 0.01 0.00 6 6 -0.33 -0.06 0.01 0.00 -0.02 0.00 -0.02 -0.01 0.00 7 6 0.00 -0.01 -0.01 0.64 -0.13 -0.31 0.09 -0.03 -0.04 8 8 0.00 0.00 0.00 -0.06 0.03 0.03 -0.01 0.01 0.00 9 8 -0.02 0.00 0.01 -0.39 0.10 0.20 -0.06 0.02 0.03 10 6 0.04 0.00 0.01 0.05 -0.08 -0.05 -0.22 0.58 0.39 11 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.05 -0.05 12 8 -0.01 0.00 0.00 -0.02 0.05 0.04 0.12 -0.36 -0.25 13 1 0.00 0.01 0.01 0.19 -0.40 -0.21 0.03 -0.06 -0.03 14 1 -0.01 -0.02 -0.02 -0.03 -0.03 -0.07 0.18 0.24 0.37 15 1 -0.45 -0.08 -0.01 0.03 0.01 0.00 -0.04 0.03 -0.02 16 1 0.03 -0.29 -0.01 -0.01 0.00 0.00 -0.03 0.02 0.00 17 1 0.04 -0.29 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 18 1 0.44 0.03 -0.02 -0.01 -0.03 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 3196.0680 3210.3439 3223.8028 Red. masses -- 1.0867 1.0920 1.0942 Frc consts -- 6.5401 6.6310 6.6998 IR Inten -- 2.4881 13.3538 7.0311 Raman Activ -- 64.5737 127.1483 107.4776 Depolar (P) -- 0.7498 0.4211 0.1543 Depolar (U) -- 0.8570 0.5926 0.2673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 -0.03 0.00 -0.01 0.08 0.00 4 6 -0.05 -0.04 0.00 0.04 0.03 0.00 0.03 0.02 0.00 5 6 0.05 -0.02 0.00 0.06 -0.03 0.00 0.01 -0.01 0.00 6 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.21 0.00 -0.05 0.38 0.00 0.12 -0.88 -0.01 16 1 0.56 0.42 0.00 -0.45 -0.35 0.00 -0.32 -0.24 0.00 17 1 -0.60 0.26 0.01 -0.63 0.28 0.01 -0.10 0.05 0.00 18 1 0.02 -0.14 0.00 0.03 -0.22 0.00 0.02 -0.16 0.00 46 47 48 A A A Frequencies -- 3234.3855 3688.0780 3693.5109 Red. masses -- 1.0933 1.0638 1.0641 Frc consts -- 6.7389 8.5257 8.5528 IR Inten -- 3.8308 63.0861 73.7533 Raman Activ -- 131.0432 165.2971 164.4558 Depolar (P) -- 0.1721 0.3359 0.2889 Depolar (U) -- 0.2936 0.5029 0.4483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.05 0.03 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 -0.02 0.01 0.81 0.55 -0.21 14 1 0.00 0.00 0.00 0.87 -0.49 -0.05 0.04 -0.02 0.00 15 1 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.25 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.94 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 166.02661 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1598.224931718.130093066.30886 X 0.99716 0.07510 0.00599 Y -0.07508 0.99717 -0.00281 Z -0.00618 0.00235 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05419 0.05041 0.02825 Rotational constants (GHZ): 1.12922 1.05041 0.58857 Zero-point vibrational energy 342345.1 (Joules/Mol) 81.82245 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.57 134.32 161.86 235.88 265.94 (Kelvin) 343.89 473.08 516.43 584.49 598.81 760.86 818.41 854.35 887.97 916.05 924.23 1027.05 1079.85 1085.71 1157.32 1166.20 1177.57 1310.39 1401.01 1443.65 1538.65 1557.99 1637.85 1671.55 1726.40 1751.09 1766.41 1882.49 1950.59 2002.76 2005.98 2146.24 2209.43 2347.90 2381.89 2629.63 2637.73 4598.42 4618.96 4638.33 4653.55 5306.32 5314.13 Zero-point correction= 0.130392 (Hartree/Particle) Thermal correction to Energy= 0.140410 Thermal correction to Enthalpy= 0.141354 Thermal correction to Gibbs Free Energy= 0.093895 Sum of electronic and zero-point Energies= -609.250783 Sum of electronic and thermal Energies= -609.240765 Sum of electronic and thermal Enthalpies= -609.239821 Sum of electronic and thermal Free Energies= -609.287280 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.109 37.518 99.886 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.229 Rotational 0.889 2.981 30.511 Vibrational 86.331 31.556 28.146 Vibration 1 0.594 1.983 5.555 Vibration 2 0.602 1.954 3.588 Vibration 3 0.607 1.939 3.225 Vibration 4 0.623 1.887 2.504 Vibration 5 0.631 1.861 2.279 Vibration 6 0.657 1.781 1.810 Vibration 7 0.712 1.618 1.266 Vibration 8 0.734 1.557 1.127 Vibration 9 0.771 1.457 0.940 Vibration 10 0.779 1.435 0.905 Vibration 11 0.884 1.186 0.590 Vibration 12 0.925 1.099 0.507 Vibration 13 0.951 1.045 0.460 Vibration 14 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.647573D-43 -43.188711 -99.445683 Total V=0 0.613040D+17 16.787489 38.654622 Vib (Bot) 0.741422D-57 -57.129934 -131.546535 Vib (Bot) 1 0.600751D+01 0.778695 1.793011 Vib (Bot) 2 0.220097D+01 0.342613 0.788897 Vib (Bot) 3 0.181965D+01 0.259988 0.598645 Vib (Bot) 4 0.123160D+01 0.090468 0.208310 Vib (Bot) 5 0.108479D+01 0.035347 0.081389 Vib (Bot) 6 0.820723D+00 -0.085803 -0.197570 Vib (Bot) 7 0.568672D+00 -0.245138 -0.564452 Vib (Bot) 8 0.511006D+00 -0.291574 -0.671375 Vib (Bot) 9 0.436734D+00 -0.359783 -0.828430 Vib (Bot) 10 0.423113D+00 -0.373544 -0.860116 Vib (Bot) 11 0.302756D+00 -0.518907 -1.194826 Vib (Bot) 12 0.270880D+00 -0.567223 -1.306079 Vib (Bot) 13 0.253063D+00 -0.596772 -1.374119 Vib (Bot) 14 0.237660D+00 -0.624045 -1.436916 Vib (V=0) 0.701885D+03 2.846266 6.553769 Vib (V=0) 1 0.652828D+01 0.814799 1.876144 Vib (V=0) 2 0.275705D+01 0.440444 1.014160 Vib (V=0) 3 0.238710D+01 0.377870 0.870078 Vib (V=0) 4 0.182922D+01 0.262266 0.603890 Vib (V=0) 5 0.169448D+01 0.229036 0.527374 Vib (V=0) 6 0.146103D+01 0.164660 0.379144 Vib (V=0) 7 0.125722D+01 0.099413 0.228906 Vib (V=0) 8 0.121493D+01 0.084552 0.194688 Vib (V=0) 9 0.116388D+01 0.065908 0.151759 Vib (V=0) 10 0.115500D+01 0.062582 0.144100 Vib (V=0) 11 0.108452D+01 0.035237 0.081136 Vib (V=0) 12 0.106866D+01 0.028840 0.066407 Vib (V=0) 13 0.106039D+01 0.025467 0.058640 Vib (V=0) 14 0.105361D+01 0.022679 0.052221 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.840856D+08 7.924722 18.247346 Rotational 0.103873D+07 6.016501 13.853506 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000538 0.000001151 0.000004913 2 6 -0.000001796 -0.000000591 0.000005030 3 6 0.000001838 -0.000000459 -0.000005679 4 6 -0.000001161 0.000002327 -0.000000657 5 6 -0.000000491 -0.000000844 0.000000837 6 6 0.000002311 0.000000056 -0.000005653 7 6 -0.000001245 -0.000000543 0.000004727 8 8 -0.000000921 0.000003064 0.000006953 9 8 0.000002691 -0.000004255 -0.000006402 10 6 -0.000000227 -0.000000887 -0.000002630 11 8 -0.000002876 -0.000002600 -0.000003824 12 8 0.000001666 0.000001620 0.000000687 13 1 0.000000665 -0.000000574 0.000003139 14 1 -0.000000502 -0.000000065 -0.000002269 15 1 -0.000001197 0.000000317 -0.000002190 16 1 -0.000000226 0.000000542 -0.000001160 17 1 0.000000446 0.000001243 0.000001277 18 1 0.000000485 0.000000496 0.000002902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006953 RMS 0.000002601 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000001( 1) 0.000001( 19) 0.000005( 37) 2 C -0.000002( 2) -0.000001( 20) 0.000005( 38) 3 C 0.000002( 3) 0.000000( 21) -0.000006( 39) 4 C -0.000001( 4) 0.000002( 22) -0.000001( 40) 5 C 0.000000( 5) -0.000001( 23) 0.000001( 41) 6 C 0.000002( 6) 0.000000( 24) -0.000006( 42) 7 C -0.000001( 7) -0.000001( 25) 0.000005( 43) 8 O -0.000001( 8) 0.000003( 26) 0.000007( 44) 9 O 0.000003( 9) -0.000004( 27) -0.000006( 45) 10 C 0.000000( 10) -0.000001( 28) -0.000003( 46) 11 O -0.000003( 11) -0.000003( 29) -0.000004( 47) 12 O 0.000002( 12) 0.000002( 30) 0.000001( 48) 13 H 0.000001( 13) -0.000001( 31) 0.000003( 49) 14 H -0.000001( 14) 0.000000( 32) -0.000002( 50) 15 H -0.000001( 15) 0.000000( 33) -0.000002( 51) 16 H 0.000000( 16) 0.000001( 34) -0.000001( 52) 17 H 0.000000( 17) 0.000001( 35) 0.000001( 53) 18 H 0.000000( 18) 0.000000( 36) 0.000003( 54) ------------------------------------------------------------------------ Internal Forces: Max 0.000006953 RMS 0.000002601 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 --- 0.00055 0.00218 0.00335 0.00572 0.00832 Eigenvalues --- 0.01186 0.01758 0.02168 0.02974 0.03595 Eigenvalues --- 0.03931 0.04661 0.05174 0.05243 0.05425 Eigenvalues --- 0.05753 0.06439 0.07002 0.07763 0.09982 Eigenvalues --- 0.10751 0.12989 0.15051 0.17887 0.18541 Eigenvalues --- 0.23215 0.25709 0.29176 0.29891 0.31892 Eigenvalues --- 0.33114 0.45274 0.46252 0.56771 0.63270 Eigenvalues --- 0.73010 0.74637 0.83013 0.90586 0.92573 Eigenvalues --- 1.03605 1.04648 1.09782 1.10246 1.26284 Eigenvalues --- 1.27899 1.67326 1.68813 Angle between quadratic step and forces= 54.83 degrees. Linear search not attempted -- first point. TrRot= 0.000150 0.000121 0.000047 0.991048 -0.000162 -0.991068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47128 0.00000 0.00000 -0.00012 0.00000 0.47128 Y1 -1.30764 0.00000 0.00000 0.00034 0.00045 -1.30720 Z1 0.03537 0.00000 0.00000 0.00011 0.00002 0.03540 X2 0.53261 0.00000 0.00000 0.00014 0.00032 0.53293 Y2 1.35357 0.00000 0.00000 0.00035 0.00047 1.35404 Z2 -0.05997 0.00001 0.00000 0.00006 0.00033 -0.05964 X3 2.86069 0.00000 0.00000 0.00028 0.00049 2.86118 Y3 2.59849 0.00000 0.00000 0.00010 0.00018 2.59867 Z3 -0.11210 -0.00001 0.00000 -0.00078 -0.00013 -0.11223 X4 5.11561 0.00000 0.00000 0.00019 0.00036 5.11597 Y4 1.23893 0.00000 0.00000 -0.00009 -0.00007 1.23886 Z4 0.00562 0.00000 0.00000 -0.00162 -0.00095 0.00467 X5 5.05757 0.00000 0.00000 -0.00006 0.00004 5.05762 Y5 -1.39113 0.00000 0.00000 -0.00006 -0.00006 -1.39119 Z5 0.16267 0.00000 0.00000 -0.00137 -0.00107 0.16160 X6 2.74585 0.00000 0.00000 -0.00022 -0.00013 2.74572 Y6 -2.65491 0.00000 0.00000 0.00017 0.00021 -2.65470 Z6 0.16566 -0.00001 0.00000 -0.00044 -0.00051 0.16515 X7 -1.95977 0.00000 0.00000 0.00011 0.00023 -1.95954 Y7 -2.70305 0.00000 0.00000 -0.00018 0.00002 -2.70303 Z7 -0.26502 0.00000 0.00000 -0.00039 -0.00088 -0.26589 X8 -1.86850 0.00000 0.00000 -0.00211 -0.00212 -1.87062 Y8 -5.06397 0.00000 0.00000 0.00302 0.00308 -5.06089 Z8 0.73499 0.00001 0.00000 0.00735 0.00655 0.74154 X9 -3.81537 0.00000 0.00000 0.00269 0.00292 -3.81245 Y9 -1.90379 0.00000 0.00000 -0.00345 -0.00308 -1.90687 Z9 -1.34572 -0.00001 0.00000 -0.00713 -0.00768 -1.35340 X10 -1.77341 0.00000 0.00000 0.00059 0.00080 -1.77261 Y10 3.00051 0.00000 0.00000 0.00076 0.00092 3.00143 Z10 -0.04015 0.00000 0.00000 0.00148 0.00178 -0.03837 X11 -3.39941 0.00000 0.00000 -0.00350 -0.00347 -3.40287 Y11 2.38632 0.00000 0.00000 -0.00536 -0.00542 2.38090 Z11 1.83108 0.00000 0.00000 -0.00406 -0.00400 1.82708 X12 -2.07224 0.00000 0.00000 0.00357 0.00394 -2.06830 Y12 4.80426 0.00000 0.00000 0.00560 0.00595 4.81022 Z12 -1.41809 0.00000 0.00000 0.00710 0.00761 -1.41048 X13 -3.49881 0.00000 0.00000 -0.00124 -0.00124 -3.50004 Y13 -5.83054 0.00000 0.00000 0.00173 0.00187 -5.82867 Z13 0.34433 0.00000 0.00000 0.00621 0.00516 0.34949 X14 -4.84052 0.00000 0.00000 -0.00279 -0.00272 -4.84324 Y14 3.52207 0.00000 0.00000 -0.00432 -0.00433 3.51774 Z14 1.64640 0.00000 0.00000 -0.00310 -0.00300 1.64340 X15 2.87886 0.00000 0.00000 0.00024 0.00050 2.87936 Y15 4.64609 0.00000 0.00000 0.00009 0.00019 4.64628 Z15 -0.22520 0.00000 0.00000 -0.00073 0.00020 -0.22500 X16 6.91014 0.00000 0.00000 0.00028 0.00048 6.91062 Y16 2.23529 0.00000 0.00000 -0.00028 -0.00029 2.23500 Z16 -0.02302 0.00000 0.00000 -0.00234 -0.00138 -0.02440 X17 6.80601 0.00000 0.00000 -0.00015 -0.00007 6.80594 Y17 -2.46216 0.00000 0.00000 -0.00025 -0.00029 -2.46245 Z17 0.25775 0.00000 0.00000 -0.00186 -0.00155 0.25620 X18 2.68585 0.00000 0.00000 -0.00037 -0.00034 2.68551 Y18 -4.70194 0.00000 0.00000 0.00017 0.00020 -4.70174 Z18 0.22907 0.00000 0.00000 -0.00017 -0.00052 0.22855 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.007682 0.001800 NO RMS Displacement 0.002657 0.001200 NO Predicted change in Energy=-9.323946D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H6O4|PCUSER|09-Jan-2011|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Phthalic acid (o-Benzenedicarboxy lic acid)||0,1|C,0.2493886809,-0.6919753371,0.0187195247|C,0.281845451 4,0.7162781538,-0.0317364516|C,1.5138094436,1.3750608148,-0.0593201028 |C,2.7070622455,0.6556115927,0.0029748251|C,2.6763513099,-0.7361525117 ,0.0860816209|C,1.4530421506,-1.4049186526,0.0876627384|C,-1.037065862 6,-1.4303923665,-0.1402404936|O,-0.9887650003,-2.6797382651,0.38894238 75|O,-2.0190043439,-1.0074435292,-0.7121226223|C,-0.9384456267,1.58780 27858,-0.0212467493|O,-1.7988883247,1.2627887906,0.968964812|O,-1.0965 836038,2.5423071565,-0.7504199775|H,-1.8514902581,-3.0853907882,0.1822 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Job cpu time: 0 days 2 hours 24 minutes 47.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Sun Jan 09 11:49:16 2011.