Entering Gaussian System, Link 0=g03 Input=c00012.gjf Output=c00012.log Initial command: l1.exe .\gxx.inp c00012.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1696. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 18-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------------- p-Hydroxybenzoic acid --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.327 -0.58742 -0.00004 C 1.07439 -0.58756 0.00003 C 1.78183 0.60781 0.00006 C 1.08813 1.82592 0.00003 C -0.31336 1.8384 -0.00004 C -1.01205 0.63906 -0.00007 H -0.82878 2.79337 -0.00007 H -2.09639 0.64577 -0.00012 C -1.02497 -1.89177 -0.00007 O -0.47968 -2.97931 0.00004 O -2.38064 -1.77245 -0.00004 H -2.72059 -2.68609 0. H 1.59457 -1.53976 0.00006 H 2.87027 0.6011 0.00011 O 1.72246 3.0308 0.00005 H 2.68197 2.88662 0.00015 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 -0.326999 -0.587420 -0.000036 2 6 0 1.074389 -0.587559 0.000035 3 6 0 1.781829 0.607814 0.000064 4 6 0 1.088135 1.825917 0.000027 5 6 0 -0.313363 1.838405 -0.000040 6 6 0 -1.012045 0.639065 -0.000071 7 1 0 -0.828776 2.793368 -0.000065 8 1 0 -2.096388 0.645767 -0.000123 9 6 0 -1.024968 -1.891772 -0.000071 10 8 0 -0.479679 -2.979311 0.000043 11 8 0 -2.380641 -1.772448 -0.000043 12 1 0 -2.720588 -2.686092 0.000005 13 1 0 1.594570 -1.539755 0.000063 14 1 0 2.870265 0.601104 0.000114 15 8 0 1.722456 3.030797 0.000050 16 1 0 2.681966 2.886617 0.000147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401388 0.000000 3 C 2.423993 1.389024 0.000000 4 C 2.797642 2.413515 1.401780 0.000000 5 C 2.425863 2.794844 2.429853 1.401553 0.000000 6 C 1.404832 2.420292 2.794049 2.412338 1.388010 7 H 3.417822 3.879781 3.404689 2.147210 1.085175 8 H 2.156731 3.402193 3.878403 3.396166 2.145126 9 C 1.479355 2.471491 3.758462 4.276262 3.797446 10 O 2.396759 2.852298 4.240505 5.054529 4.820586 11 O 2.371020 3.652560 4.794977 4.998063 4.160756 12 H 3.183346 4.336553 5.578672 5.904625 5.125018 13 H 2.144614 1.085019 2.155718 3.403561 3.879713 14 H 3.411025 2.153623 1.088457 2.162442 3.415612 15 O 4.158337 3.675934 2.423710 1.361653 2.359313 16 H 4.595956 3.828081 2.450141 1.914519 3.173444 6 7 8 9 10 6 C 0.000000 7 H 2.162084 0.000000 8 H 1.084364 2.493799 0.000000 9 C 2.530870 4.689245 2.754459 0.000000 10 O 3.657330 5.783225 3.969249 1.216587 0.000000 11 O 2.772805 4.822339 2.434864 1.360914 2.251705 12 H 3.738421 5.796847 3.389824 1.872451 2.260011 13 H 3.397308 4.964732 4.289485 2.643084 2.524842 14 H 3.882496 4.299876 4.966855 4.624638 4.903214 15 O 3.632888 2.562257 4.502437 5.637377 6.400844 16 H 4.324027 3.511980 5.277696 6.047674 6.663716 11 12 13 14 15 11 O 0.000000 12 H 0.974839 0.000000 13 H 3.982016 4.464826 0.000000 14 H 5.762445 6.485623 2.492124 0.000000 15 O 6.317164 7.240405 4.572341 2.687168 0.000000 16 H 6.880180 7.761616 4.557982 2.293256 0.970282 16 16 H 0.000000 Stoichiometry C7H6O3 Framework group C1[X(C7H6O3)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671648 0.029664 -0.000036 2 6 0 -0.063214 1.222923 0.000035 3 6 0 -1.452020 1.198328 0.000064 4 6 0 -2.125333 -0.031159 0.000027 5 6 0 -1.400927 -1.230987 -0.000040 6 6 0 -0.013337 -1.196855 -0.000071 7 1 0 -1.943697 -2.170672 -0.000065 8 1 0 0.549658 -2.123614 -0.000123 9 6 0 2.148275 0.119479 -0.000071 10 8 0 2.788255 1.154133 0.000043 11 8 0 2.757683 -1.097365 -0.000043 12 1 0 3.713879 -0.907631 0.000005 13 1 0 0.474699 2.165216 0.000063 14 1 0 -2.017155 2.128576 0.000114 15 8 0 -3.483885 -0.122996 0.000050 16 1 0 -3.864356 0.769579 0.000147 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8436801 0.7878907 0.6538602 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.269231415503 0.056057448834 -0.000068710056 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.269231415503 0.056057448834 -0.000068710056 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.269231415503 0.056057448834 -0.000068710056 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.269231415503 0.056057448834 -0.000068710056 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.119456942511 2.310989662971 0.000065686510 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 -0.119456942511 2.310989662971 0.000065686510 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 -0.119456942511 2.310989662971 0.000065686510 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.119456942511 2.310989662971 0.000065686510 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.743920448864 2.264511635526 0.000121184932 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 -2.743920448864 2.264511635526 0.000121184932 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 -2.743920448864 2.264511635526 0.000121184932 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.743920448864 2.264511635526 0.000121184932 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.016297131586 -0.058881633758 0.000051805338 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 -4.016297131586 -0.058881633758 0.000051805338 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 -4.016297131586 -0.058881633758 0.000051805338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.016297131586 -0.058881633758 0.000051805338 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.647369093277 -2.326229050464 -0.000074835982 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.647369093277 -2.326229050464 -0.000074835982 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.647369093277 -2.326229050464 -0.000074835982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.647369093277 -2.326229050464 -0.000074835982 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.025203276386 -2.261727695877 -0.000133913167 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -0.025203276386 -2.261727695877 -0.000133913167 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -0.025203276386 -2.261727695877 -0.000133913167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.025203276386 -2.261727695877 -0.000133913167 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.673054237588 -4.101975853316 -0.000123001699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -3.673054237588 -4.101975853316 -0.000123001699 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 1.038703028055 -4.013048151003 -0.000233081837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 1.038703028055 -4.013048151003 -0.000233081837 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 4.059650665262 0.225783479002 -0.000133508577 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 96 - 99 4.059650665262 0.225783479002 -0.000133508577 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 100 - 103 4.059650665262 0.225783479002 -0.000133508577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 4.059650665262 0.225783479002 -0.000133508577 0.8000000000D+00 0.1000000000D+01 Atom O10 Shell 33 S 6 bf 110 - 110 5.269038163435 2.180995676606 0.000081742379 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O10 Shell 34 SP 3 bf 111 - 114 5.269038163435 2.180995676606 0.000081742379 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O10 Shell 35 SP 1 bf 115 - 118 5.269038163435 2.180995676606 0.000081742379 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 36 D 1 bf 119 - 124 5.269038163435 2.180995676606 0.000081742379 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 37 S 6 bf 125 - 125 5.211265419055 -2.073718575287 -0.000081059984 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 38 SP 3 bf 126 - 129 5.211265419055 -2.073718575287 -0.000081059984 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 39 SP 1 bf 130 - 133 5.211265419055 -2.073718575287 -0.000081059984 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 40 D 1 bf 134 - 139 5.211265419055 -2.073718575287 -0.000081059984 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 7.018214370554 -1.715173318787 0.000009324673 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 7.018214370554 -1.715173318787 0.000009324673 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 0.897051115768 4.091665220205 0.000118118096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 0.897051115768 4.091665220205 0.000118118096 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -3.811870799737 4.022425435179 0.000215923139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -3.811870799737 4.022425435179 0.000215923139 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 47 S 6 bf 146 - 146 -6.583588609943 -0.232428244143 0.000095292850 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 48 SP 3 bf 147 - 150 -6.583588609943 -0.232428244143 0.000095292850 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 49 SP 1 bf 151 - 154 -6.583588609943 -0.232428244143 0.000095292850 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 50 D 1 bf 155 - 160 -6.583588609943 -0.232428244143 0.000095292850 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 -7.302574386279 1.454292732915 0.000278661669 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 52 S 1 bf 162 - 162 -7.302574386279 1.454292732915 0.000278661669 0.1612777588D+00 0.1000000000D+01 There are 162 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7185240886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -496.040513650 A.U. after 15 cycles Convg = 0.7941D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 51 IRICut= 51 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 42 vectors were produced by pass 5. 8 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 291 with in-core refinement. Isotropic polarizability for W= 0.000000 79.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19512 -19.19130 -19.13112 -10.31627 -10.26741 Alpha occ. eigenvalues -- -10.20506 -10.20499 -10.20229 -10.20165 -10.19645 Alpha occ. eigenvalues -- -1.09855 -1.07624 -1.00617 -0.86391 -0.76541 Alpha occ. eigenvalues -- -0.76083 -0.66082 -0.63553 -0.58895 -0.55628 Alpha occ. eigenvalues -- -0.52633 -0.47826 -0.47341 -0.44817 -0.44272 Alpha occ. eigenvalues -- -0.43518 -0.42098 -0.41821 -0.39238 -0.38132 Alpha occ. eigenvalues -- -0.34889 -0.34429 -0.31237 -0.27238 -0.26433 Alpha occ. eigenvalues -- -0.23571 Alpha virt. eigenvalues -- -0.03823 -0.01141 0.05667 0.06680 0.07780 Alpha virt. eigenvalues -- 0.10170 0.14121 0.16917 0.17419 0.19298 Alpha virt. eigenvalues -- 0.23118 0.24485 0.26783 0.28710 0.32056 Alpha virt. eigenvalues -- 0.32842 0.38277 0.38974 0.49369 0.50316 Alpha virt. eigenvalues -- 0.51047 0.53762 0.54233 0.55342 0.57705 Alpha virt. eigenvalues -- 0.58609 0.59650 0.60400 0.61638 0.63476 Alpha virt. eigenvalues -- 0.64152 0.64849 0.68756 0.70262 0.73580 Alpha virt. eigenvalues -- 0.75402 0.77595 0.79853 0.81548 0.82831 Alpha virt. eigenvalues -- 0.84719 0.85217 0.87592 0.91052 0.91599 Alpha virt. eigenvalues -- 0.93037 0.94341 0.96402 0.97216 0.99553 Alpha virt. eigenvalues -- 1.02007 1.04794 1.07087 1.11410 1.15325 Alpha virt. eigenvalues -- 1.17393 1.22920 1.23081 1.25920 1.30129 Alpha virt. eigenvalues -- 1.31304 1.33297 1.35938 1.40102 1.40937 Alpha virt. eigenvalues -- 1.44186 1.45894 1.47387 1.49859 1.51909 Alpha virt. eigenvalues -- 1.66557 1.69508 1.70447 1.71802 1.75843 Alpha virt. eigenvalues -- 1.77431 1.77986 1.81532 1.84279 1.87056 Alpha virt. eigenvalues -- 1.88345 1.90521 1.93028 1.95508 1.97691 Alpha virt. eigenvalues -- 1.98843 2.04795 2.05477 2.09051 2.12062 Alpha virt. eigenvalues -- 2.13395 2.19628 2.24216 2.27704 2.29922 Alpha virt. eigenvalues -- 2.31077 2.38461 2.38958 2.45200 2.47783 Alpha virt. eigenvalues -- 2.50222 2.57396 2.60741 2.62994 2.65539 Alpha virt. eigenvalues -- 2.69412 2.69701 2.74108 2.79009 2.84671 Alpha virt. eigenvalues -- 2.94046 2.95910 3.01217 3.09138 3.18699 Alpha virt. eigenvalues -- 3.42904 3.86366 3.92541 4.07509 4.10443 Alpha virt. eigenvalues -- 4.14930 4.25649 4.31031 4.41212 4.52682 Alpha virt. eigenvalues -- 4.74852 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19512 -19.19130 -19.13112 -10.31627 -10.26741 1 1 C 1S 0.00001 -0.00002 0.00000 0.00111 -0.00012 2 2S 0.00006 -0.00005 0.00001 -0.00034 -0.00033 3 2PX -0.00005 -0.00001 0.00002 -0.00034 0.00014 4 2PY -0.00001 0.00005 -0.00011 0.00006 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00063 0.00230 -0.00031 0.00659 0.00515 7 3PX 0.00115 0.00066 -0.00109 0.00370 -0.00522 8 3PY -0.00016 -0.00266 0.00345 -0.00198 -0.00008 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 -0.00006 0.00000 -0.00044 -0.00005 11 4YY -0.00003 -0.00003 -0.00001 -0.00029 0.00006 12 4ZZ 0.00003 -0.00004 -0.00001 -0.00023 -0.00012 13 4XY 0.00001 0.00007 -0.00011 0.00005 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00001 0.00000 0.00001 -0.00002 0.00007 17 2S -0.00008 -0.00001 0.00005 -0.00014 0.00021 18 2PX -0.00007 0.00007 -0.00003 -0.00008 0.00011 19 2PY -0.00002 -0.00004 0.00001 -0.00005 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00235 0.00166 -0.00185 0.00018 -0.00773 22 3PX -0.00088 -0.00041 -0.00078 0.00154 0.00241 23 3PY -0.00072 -0.00057 0.00162 -0.00059 0.00365 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00006 0.00005 0.00003 -0.00003 0.00007 26 4YY 0.00000 0.00002 -0.00009 0.00014 0.00001 27 4ZZ 0.00000 0.00002 0.00002 -0.00007 0.00004 28 4XY -0.00001 -0.00001 0.00004 -0.00005 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00003 0.00001 0.00000 -0.00003 0.00373 32 2S 0.00024 0.00009 -0.00001 -0.00016 -0.00066 33 2PX 0.00007 -0.00001 0.00003 -0.00002 0.00006 34 2PY 0.00003 0.00001 0.00002 0.00000 0.00030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00321 -0.00146 0.00018 0.00172 0.01294 37 3PX -0.00153 -0.00032 -0.00047 0.00119 0.00301 38 3PY 0.00160 0.00056 -0.00068 -0.00035 -0.00705 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00009 -0.00003 -0.00001 0.00003 -0.00039 41 4YY -0.00005 0.00000 0.00001 -0.00001 -0.00029 42 4ZZ 0.00006 0.00003 0.00001 -0.00007 -0.00033 43 4XY -0.00001 -0.00001 0.00000 -0.00001 -0.00016 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00005 -0.00001 0.00000 0.00000 0.99296 47 2S 0.00016 -0.00004 -0.00001 0.00004 0.04934 48 2PX -0.00043 -0.00002 -0.00001 -0.00001 -0.00089 49 2PY -0.00008 0.00000 -0.00002 0.00001 -0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00025 0.00016 -0.00002 -0.00127 -0.01979 52 3PX 0.00438 0.00066 0.00018 -0.00071 -0.01137 53 3PY 0.00095 0.00068 -0.00071 0.00047 -0.00082 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00006 -0.00002 0.00000 -0.00004 -0.00829 56 4YY -0.00001 -0.00001 0.00000 0.00000 -0.00898 57 4ZZ -0.00008 -0.00001 0.00000 -0.00001 -0.00933 58 4XY 0.00004 0.00001 -0.00002 0.00001 0.00009 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00001 0.00002 -0.00005 0.00341 62 2S 0.00013 0.00008 0.00010 -0.00024 -0.00067 63 2PX -0.00002 0.00000 -0.00002 0.00001 0.00007 64 2PY 0.00001 -0.00002 0.00001 -0.00003 -0.00028 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00091 -0.00138 -0.00112 0.00250 0.01236 67 3PX -0.00078 -0.00124 -0.00015 0.00092 0.00310 68 3PY -0.00119 0.00046 -0.00062 0.00123 0.00679 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00006 -0.00004 -0.00004 0.00006 -0.00040 71 4YY -0.00009 0.00002 0.00000 -0.00001 -0.00025 72 4ZZ 0.00002 0.00003 0.00004 -0.00009 -0.00033 73 4XY 0.00001 0.00000 0.00000 0.00001 0.00015 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00000 0.00000 -0.00001 0.00007 77 2S 0.00004 0.00002 -0.00002 -0.00003 0.00021 78 2PX -0.00005 0.00005 0.00010 -0.00016 0.00010 79 2PY 0.00003 0.00003 0.00005 0.00000 -0.00004 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00081 -0.00040 0.00196 -0.00237 -0.00782 82 3PX -0.00018 -0.00197 0.00003 0.00080 0.00266 83 3PY 0.00035 -0.00151 0.00078 -0.00082 -0.00338 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00001 0.00006 0.00006 -0.00009 0.00007 86 4YY 0.00003 -0.00009 0.00003 0.00009 0.00001 87 4ZZ 0.00004 0.00002 0.00003 -0.00007 0.00004 88 4XY 0.00002 -0.00006 0.00004 -0.00002 -0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00001 0.00004 -0.00001 0.00003 0.00018 92 2S -0.00064 0.00003 -0.00016 0.00045 0.00190 93 8 H 1S 0.00001 0.00016 0.00002 -0.00007 -0.00011 94 2S 0.00005 -0.00062 0.00008 -0.00027 -0.00081 95 9 C 1S 0.00001 0.00002 -0.00003 0.99297 -0.00001 96 2S 0.00004 0.00044 0.00035 0.04838 -0.00008 97 2PX 0.00002 0.00018 0.00000 0.00078 -0.00005 98 2PY -0.00001 -0.00028 -0.00007 -0.00023 0.00001 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S -0.00061 -0.00260 -0.00291 -0.00826 0.00229 101 3PX 0.00039 0.00020 -0.00264 0.00647 -0.00119 102 3PY 0.00032 0.00378 -0.00518 0.00276 -0.00019 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.00001 -0.00001 -0.00031 -0.00874 0.00004 105 4YY 0.00000 0.00008 -0.00070 -0.00810 0.00003 106 4ZZ 0.00001 0.00001 -0.00010 -0.00948 -0.00002 107 4XY 0.00000 -0.00002 -0.00045 0.00022 0.00001 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 10 O 1S 0.00001 -0.00002 0.99265 -0.00004 0.00000 111 2S 0.00004 0.00032 0.02528 0.00084 -0.00002 112 2PX 0.00001 -0.00004 -0.00057 0.00005 -0.00001 113 2PY -0.00001 0.00002 -0.00100 -0.00004 0.00002 114 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 3S -0.00026 -0.00211 0.01668 -0.00567 0.00011 116 3PX -0.00001 0.00054 -0.00130 0.00059 0.00013 117 3PY 0.00007 0.00023 -0.00189 0.00265 -0.00005 118 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XX 0.00003 0.00015 -0.00825 0.00054 -0.00002 120 4YY 0.00002 0.00009 -0.00799 -0.00001 -0.00001 121 4ZZ 0.00002 0.00018 -0.00844 0.00068 -0.00002 122 4XY 0.00000 -0.00002 0.00032 -0.00019 -0.00002 123 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 11 O 1S 0.00001 0.99267 0.00012 -0.00001 0.00001 126 2S -0.00002 0.02565 0.00022 0.00038 0.00002 127 2PX 0.00000 0.00058 -0.00005 0.00010 -0.00001 128 2PY 0.00000 0.00080 -0.00001 -0.00002 -0.00001 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.00019 0.01406 -0.00155 -0.00093 -0.00018 131 3PX -0.00004 -0.00103 0.00068 -0.00040 0.00010 132 3PY 0.00003 0.00083 -0.00011 -0.00171 0.00002 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.00001 -0.00830 0.00013 0.00009 0.00002 135 4YY 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-0.071295 3 C -0.027758 0.440174 5.142780 0.488868 -0.065637 -0.038428 4 C -0.033860 -0.004141 0.488868 4.483448 0.532798 -0.015826 5 C -0.021194 -0.037379 -0.065637 0.532798 4.981977 0.502308 6 C 0.489968 -0.071295 -0.038428 -0.015826 0.502308 5.002247 7 H 0.003507 0.000193 0.006600 -0.036477 0.349947 -0.038611 8 H -0.033798 0.005849 0.000245 0.004238 -0.043816 0.357472 9 C 0.304992 -0.046065 0.008346 0.000132 0.004771 -0.034524 10 O -0.094234 0.001798 0.000966 -0.000011 -0.000052 0.004015 11 O -0.090207 0.004589 -0.000059 -0.000003 0.000369 0.000744 12 H 0.011441 -0.000283 0.000001 0.000001 0.000008 -0.000507 13 H -0.037097 0.351945 -0.038387 0.003043 0.000345 0.005776 14 H 0.003037 -0.031326 0.347215 -0.045859 0.004916 0.000644 15 O 0.000174 0.004591 -0.059669 0.292476 -0.051576 0.002847 16 H -0.000038 0.000577 -0.004413 -0.031333 0.006339 -0.000170 7 8 9 10 11 12 1 C 0.003507 -0.033798 0.304992 -0.094234 -0.090207 0.011441 2 C 0.000193 0.005849 -0.046065 0.001798 0.004589 -0.000283 3 C 0.006600 0.000245 0.008346 0.000966 -0.000059 0.000001 4 C -0.036477 0.004238 0.000132 -0.000011 -0.000003 0.000001 5 C 0.349947 -0.043816 0.004771 -0.000052 0.000369 0.000008 6 C -0.038611 0.357472 -0.034524 0.004015 0.000744 -0.000507 7 H 0.573918 -0.005593 -0.000101 0.000000 -0.000002 0.000000 8 H -0.005593 0.554346 -0.010703 0.000088 0.008665 -0.000277 9 C -0.000101 -0.010703 4.412533 0.572641 0.274784 -0.009316 10 O 0.000000 0.000088 0.572641 8.068248 -0.096130 0.011726 11 O -0.000002 0.008665 0.274784 -0.096130 8.264530 0.219376 12 H 0.000000 -0.000277 -0.009316 0.011726 0.219376 0.357638 13 H 0.000016 -0.000171 -0.009938 0.013336 0.000318 -0.000033 14 H -0.000165 0.000015 -0.000154 0.000000 0.000000 0.000000 15 O -0.001361 -0.000053 0.000000 0.000000 0.000000 0.000000 16 H -0.000311 0.000006 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.037097 0.003037 0.000174 -0.000038 2 C 0.351945 -0.031326 0.004591 0.000577 3 C -0.038387 0.347215 -0.059669 -0.004413 4 C 0.003043 -0.045859 0.292476 -0.031333 5 C 0.000345 0.004916 -0.051576 0.006339 6 C 0.005776 0.000644 0.002847 -0.000170 7 H 0.000016 -0.000165 -0.001361 -0.000311 8 H -0.000171 0.000015 -0.000053 0.000006 9 C -0.009938 -0.000154 0.000000 -0.000001 10 O 0.013336 0.000000 0.000000 0.000000 11 O 0.000318 0.000000 0.000000 0.000000 12 H -0.000033 0.000000 0.000000 0.000000 13 H 0.548182 -0.004982 -0.000047 -0.000010 14 H -0.004982 0.596321 -0.005477 0.007112 15 O -0.000047 -0.005477 8.206805 0.243156 16 H -0.000010 0.007112 0.243156 0.366426 Mulliken atomic charges: 1 1 C 0.068182 2 C -0.161657 3 C -0.200844 4 C 0.362506 5 C -0.164124 6 C -0.166657 7 H 0.148439 8 H 0.163489 9 C 0.532604 10 O -0.482390 11 O -0.586974 12 H 0.410226 13 H 0.167705 14 H 0.128703 15 O -0.631867 16 H 0.412660 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068182 2 C 0.006048 3 C -0.072141 4 C 0.362506 5 C -0.015685 6 C -0.003168 7 H 0.000000 8 H 0.000000 9 C 0.532604 10 O -0.482390 11 O -0.176748 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.219207 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.381965 2 C 0.123326 3 C -0.199823 4 C 0.683048 5 C -0.195024 6 C 0.140263 7 H 0.044469 8 H 0.061118 9 C 1.340313 10 O -0.797935 11 O -0.733755 12 H 0.299233 13 H 0.069884 14 H 0.014630 15 O -0.763431 16 H 0.295648 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.381965 2 C 0.193210 3 C -0.185193 4 C 0.683048 5 C -0.150555 6 C 0.201381 7 H 0.000000 8 H 0.000000 9 C 1.340313 10 O -0.797935 11 O -0.434522 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.467783 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.0756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8480 Y= 0.0136 Z= 0.0001 Tot= 1.8481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2807 YY= -53.5658 ZZ= -58.1708 XY= -11.8839 XZ= -0.0010 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3917 YY= 0.1066 ZZ= -4.4983 XY= -11.8839 XZ= -0.0010 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5739 YYY= -1.5588 ZZZ= 0.0003 XYY= -15.4094 XXY= 1.8453 XXZ= 0.0028 XZZ= 5.8556 YZZ= 0.1697 YYZ= 0.0003 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1237.8405 YYYY= -370.2151 ZZZZ= -53.7056 XXXY= -195.8573 XXXZ= -0.0043 YYYX= -10.5536 YYYZ= -0.0052 ZZZX= 0.0082 ZZZY= -0.0075 XXYY= -305.8609 XXZZ= -258.8777 YYZZ= -79.8840 XXYZ= 0.0001 YYXZ= 0.0021 ZZXY= -0.5224 N-N= 4.867185240886D+02 E-N=-2.132093814356D+03 KE= 4.915692728489D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19512 29.02574 2 (A)--O -19.19130 29.02491 3 (A)--O -19.13112 29.02564 4 (A)--O -10.31627 15.88753 5 (A)--O -10.26741 15.88509 6 (A)--O -10.20506 15.87917 7 (A)--O -10.20499 15.87872 8 (A)--O -10.20229 15.88063 9 (A)--O -10.20165 15.88159 10 (A)--O -10.19645 15.87986 11 (A)--O -1.09855 2.48421 12 (A)--O -1.07624 2.54788 13 (A)--O -1.00617 2.83003 14 (A)--O -0.86391 1.55395 15 (A)--O -0.76541 1.75212 16 (A)--O -0.76083 1.60763 17 (A)--O -0.66082 1.84777 18 (A)--O -0.63553 1.52162 19 (A)--O -0.58895 1.77835 20 (A)--O -0.55628 1.56383 21 (A)--O -0.52633 1.55746 22 (A)--O -0.47826 2.17010 23 (A)--O -0.47341 1.71417 24 (A)--O -0.44817 1.66193 25 (A)--O -0.44272 1.54581 26 (A)--O -0.43518 1.26370 27 (A)--O -0.42098 1.80974 28 (A)--O -0.41821 1.56426 29 (A)--O -0.39238 2.25850 30 (A)--O -0.38132 1.88289 31 (A)--O -0.34889 1.60907 32 (A)--O -0.34429 1.53050 33 (A)--O -0.31237 2.31597 34 (A)--O -0.27238 2.43034 35 (A)--O -0.26433 1.13470 36 (A)--O -0.23571 1.59921 37 (A)--V -0.03823 1.79180 38 (A)--V -0.01141 1.36135 39 (A)--V 0.05667 1.26812 40 (A)--V 0.06680 2.00991 41 (A)--V 0.07780 1.31057 42 (A)--V 0.10170 1.20623 43 (A)--V 0.14121 1.02488 44 (A)--V 0.16917 1.16991 45 (A)--V 0.17419 1.90826 46 (A)--V 0.19298 1.29828 47 (A)--V 0.23118 2.38470 48 (A)--V 0.24485 2.56715 49 (A)--V 0.26783 2.07565 50 (A)--V 0.28710 1.85900 51 (A)--V 0.32056 1.80719 52 (A)--V 0.32842 1.72048 53 (A)--V 0.38277 2.35400 54 (A)--V 0.38974 2.19045 55 (A)--V 0.49369 2.07181 56 (A)--V 0.50316 1.97928 57 (A)--V 0.51047 2.08818 58 (A)--V 0.53762 2.24380 59 (A)--V 0.54233 2.02944 60 (A)--V 0.55342 2.12866 61 (A)--V 0.57705 2.19171 62 (A)--V 0.58609 2.03644 63 (A)--V 0.59650 2.43610 64 (A)--V 0.60400 2.19025 65 (A)--V 0.61638 2.01664 66 (A)--V 0.63476 2.45159 67 (A)--V 0.64152 2.18506 68 (A)--V 0.64849 2.22693 69 (A)--V 0.68756 3.07044 70 (A)--V 0.70262 2.19675 71 (A)--V 0.73580 2.68126 72 (A)--V 0.75402 2.58529 73 (A)--V 0.77595 2.29129 74 (A)--V 0.79853 2.75580 75 (A)--V 0.81548 2.92518 76 (A)--V 0.82831 2.73533 77 (A)--V 0.84719 2.51999 78 (A)--V 0.85217 2.59168 79 (A)--V 0.87592 2.90113 80 (A)--V 0.91052 2.89966 81 (A)--V 0.91599 2.59001 82 (A)--V 0.93037 3.46855 83 (A)--V 0.94341 3.41236 84 (A)--V 0.96402 2.54241 85 (A)--V 0.97216 2.45919 86 (A)--V 0.99553 2.59034 87 (A)--V 1.02007 2.64035 88 (A)--V 1.04794 3.36295 89 (A)--V 1.07087 2.65775 90 (A)--V 1.11410 2.85431 91 (A)--V 1.15325 2.39652 92 (A)--V 1.17393 2.52737 93 (A)--V 1.22920 3.05411 94 (A)--V 1.23081 2.38980 95 (A)--V 1.25920 2.82245 96 (A)--V 1.30129 2.43542 97 (A)--V 1.31304 2.73574 98 (A)--V 1.33297 2.89492 99 (A)--V 1.35938 2.52084 100 (A)--V 1.40102 2.59120 101 (A)--V 1.40937 2.71625 102 (A)--V 1.44186 2.62792 103 (A)--V 1.45894 2.65965 104 (A)--V 1.47387 2.75711 105 (A)--V 1.49859 2.69266 106 (A)--V 1.51909 2.68691 107 (A)--V 1.66557 2.99903 108 (A)--V 1.69508 2.78609 109 (A)--V 1.70447 3.15844 110 (A)--V 1.71802 2.82161 111 (A)--V 1.75843 3.11457 112 (A)--V 1.77431 3.02612 113 (A)--V 1.77986 2.86866 114 (A)--V 1.81532 3.25108 115 (A)--V 1.84279 3.26553 116 (A)--V 1.87056 3.20626 117 (A)--V 1.88345 3.05077 118 (A)--V 1.90521 3.33585 119 (A)--V 1.93028 3.39303 120 (A)--V 1.95508 3.48453 121 (A)--V 1.97691 3.42719 122 (A)--V 1.98843 3.21201 123 (A)--V 2.04795 3.37877 124 (A)--V 2.05477 3.70013 125 (A)--V 2.09051 3.54085 126 (A)--V 2.12062 3.59487 127 (A)--V 2.13395 3.33931 128 (A)--V 2.19628 3.44185 129 (A)--V 2.24216 3.72066 130 (A)--V 2.27704 3.54927 131 (A)--V 2.29922 3.56392 132 (A)--V 2.31077 3.70491 133 (A)--V 2.38461 3.83292 134 (A)--V 2.38958 3.94621 135 (A)--V 2.45200 3.70346 136 (A)--V 2.47783 4.21394 137 (A)--V 2.50222 3.76659 138 (A)--V 2.57396 4.30644 139 (A)--V 2.60741 3.87791 140 (A)--V 2.62994 4.43128 141 (A)--V 2.65539 4.32146 142 (A)--V 2.69412 3.97412 143 (A)--V 2.69701 4.44790 144 (A)--V 2.74108 4.56787 145 (A)--V 2.79009 4.69482 146 (A)--V 2.84671 4.63843 147 (A)--V 2.94046 4.71608 148 (A)--V 2.95910 4.82220 149 (A)--V 3.01217 4.96412 150 (A)--V 3.09138 4.80411 151 (A)--V 3.18699 5.14456 152 (A)--V 3.42904 5.31759 153 (A)--V 3.86366 10.41677 154 (A)--V 3.92541 10.66542 155 (A)--V 4.07509 10.23380 156 (A)--V 4.10443 10.20244 157 (A)--V 4.14930 10.48032 158 (A)--V 4.25649 10.48776 159 (A)--V 4.31031 10.23786 160 (A)--V 4.41212 11.08554 161 (A)--V 4.52682 10.76112 162 (A)--V 4.74852 10.53377 Total kinetic energy from orbitals= 4.915692728489D+02 Exact polarizability: 122.640 -0.745 85.932 -0.001 0.002 29.454 Approx polarizability: 193.445 6.330 152.689 -0.002 0.005 44.939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079843 0.000017665 -0.000005774 2 6 0.000039225 0.000038053 -0.000000970 3 6 0.000028986 -0.000064643 0.000000498 4 6 -0.000057426 -0.000047899 -0.000000162 5 6 0.000014921 0.000064179 0.000000222 6 6 0.000009452 -0.000033691 -0.000000892 7 1 0.000001029 -0.000026556 0.000000073 8 1 -0.000000312 -0.000000067 -0.000000093 9 6 0.000020961 0.000004390 0.000022147 10 8 0.000006056 -0.000007075 -0.000008579 11 8 -0.000032849 -0.000023476 -0.000006643 12 1 0.000018705 0.000036075 -0.000000044 13 1 -0.000007613 -0.000001675 -0.000000045 14 1 -0.000009029 0.000014803 0.000000154 15 8 0.000048936 0.000011762 0.000000638 16 1 -0.000001198 0.000018155 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079843 RMS 0.000026714 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000080( 1) 0.000018( 17) -0.000006( 33) 2 C 0.000039( 2) 0.000038( 18) -0.000001( 34) 3 C 0.000029( 3) -0.000065( 19) 0.000000( 35) 4 C -0.000057( 4) -0.000048( 20) 0.000000( 36) 5 C 0.000015( 5) 0.000064( 21) 0.000000( 37) 6 C 0.000009( 6) -0.000034( 22) -0.000001( 38) 7 H 0.000001( 7) -0.000027( 23) 0.000000( 39) 8 H 0.000000( 8) 0.000000( 24) 0.000000( 40) 9 C 0.000021( 9) 0.000004( 25) 0.000022( 41) 10 O 0.000006( 10) -0.000007( 26) -0.000009( 42) 11 O -0.000033( 11) -0.000023( 27) -0.000007( 43) 12 H 0.000019( 12) 0.000036( 28) 0.000000( 44) 13 H -0.000008( 13) -0.000002( 29) 0.000000( 45) 14 H -0.000009( 14) 0.000015( 30) 0.000000( 46) 15 O 0.000049( 15) 0.000012( 31) 0.000001( 47) 16 H -0.000001( 16) 0.000018( 32) -0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000079843 RMS 0.000026714 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7185240886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 486.7185240886 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -496.042107401 A.U. after 11 cycles Convg = 0.3800D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 79.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19707 -19.18922 -19.13548 -10.32023 -10.26460 Alpha occ. eigenvalues -- -10.20413 -10.20402 -10.20123 -10.19963 -10.19388 Alpha occ. eigenvalues -- -1.10395 -1.07033 -1.01116 -0.86240 -0.76435 Alpha occ. eigenvalues -- -0.75893 -0.66101 -0.63396 -0.58886 -0.55298 Alpha occ. eigenvalues -- -0.52694 -0.48215 -0.47188 -0.44770 -0.44680 Alpha occ. eigenvalues -- -0.43350 -0.42073 -0.41417 -0.39238 -0.38023 Alpha occ. eigenvalues -- -0.34665 -0.34267 -0.31730 -0.27704 -0.26252 Alpha occ. eigenvalues -- -0.23343 Alpha virt. eigenvalues -- -0.03885 -0.00956 0.06530 0.06625 0.06982 Alpha virt. eigenvalues -- 0.10307 0.14416 0.17014 0.17513 0.19390 Alpha virt. eigenvalues -- 0.23442 0.24297 0.26809 0.28659 0.32031 Alpha virt. eigenvalues -- 0.33019 0.38347 0.38973 0.49380 0.50334 Alpha virt. eigenvalues -- 0.51268 0.53771 0.54208 0.55493 0.57841 Alpha virt. eigenvalues -- 0.58794 0.59868 0.60488 0.61776 0.63348 Alpha virt. eigenvalues -- 0.64251 0.65027 0.68579 0.70378 0.73801 Alpha virt. eigenvalues -- 0.75262 0.77692 0.79256 0.81659 0.82988 Alpha virt. eigenvalues -- 0.84865 0.85382 0.87808 0.90844 0.91929 Alpha virt. eigenvalues -- 0.92506 0.94953 0.96490 0.97286 0.99472 Alpha virt. eigenvalues -- 1.02218 1.04288 1.07147 1.11225 1.15495 Alpha virt. eigenvalues -- 1.17575 1.23142 1.23252 1.26037 1.29943 Alpha virt. eigenvalues -- 1.31237 1.33237 1.36306 1.39750 1.40983 Alpha virt. eigenvalues -- 1.44374 1.46004 1.47482 1.50002 1.51572 Alpha virt. eigenvalues -- 1.66512 1.69064 1.70504 1.72432 1.75921 Alpha virt. eigenvalues -- 1.77375 1.77546 1.81381 1.84188 1.87322 Alpha virt. eigenvalues -- 1.88130 1.90348 1.93033 1.95674 1.97701 Alpha virt. eigenvalues -- 1.99052 2.04648 2.05647 2.09082 2.12214 Alpha virt. eigenvalues -- 2.13559 2.19484 2.24457 2.27857 2.30100 Alpha virt. eigenvalues -- 2.30905 2.38395 2.39189 2.45207 2.47663 Alpha virt. eigenvalues -- 2.50353 2.57612 2.60655 2.63167 2.65728 Alpha virt. eigenvalues -- 2.69253 2.69462 2.74243 2.78938 2.84662 Alpha virt. eigenvalues -- 2.94367 2.95715 3.01233 3.08828 3.18688 Alpha virt. eigenvalues -- 3.43031 3.85810 3.93153 4.07559 4.10614 Alpha virt. eigenvalues -- 4.15038 4.25514 4.31172 4.41018 4.52576 Alpha virt. eigenvalues -- 4.75003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939191 0.515812 -0.027343 -0.033722 -0.020875 0.488278 2 C 0.515812 5.025763 0.441496 -0.003845 -0.037017 -0.070548 3 C -0.027343 0.441496 5.141500 0.487111 -0.066715 -0.038261 4 C -0.033722 -0.003845 0.487111 4.475262 0.531331 -0.015679 5 C -0.020875 -0.037017 -0.066715 0.531331 4.981871 0.503174 6 C 0.488278 -0.070548 -0.038261 -0.015679 0.503174 5.004142 7 H 0.003474 0.000197 0.006555 -0.034731 0.350462 -0.038791 8 H -0.035202 0.005864 0.000240 0.004233 -0.043551 0.357452 9 C 0.308909 -0.046920 0.008349 0.000111 0.004794 -0.035345 10 O -0.094521 0.001491 0.000955 -0.000011 -0.000052 0.004035 11 O -0.089072 0.004540 -0.000060 -0.000003 0.000354 0.000585 12 H 0.011635 -0.000290 0.000001 0.000001 0.000008 -0.000522 13 H -0.038122 0.352178 -0.038251 0.003053 0.000335 0.005792 14 H 0.003032 -0.031531 0.348105 -0.044277 0.004907 0.000643 15 O 0.000178 0.004570 -0.059343 0.296560 -0.052020 0.002875 16 H -0.000036 0.000580 -0.004496 -0.030368 0.006334 -0.000174 7 8 9 10 11 12 1 C 0.003474 -0.035202 0.308909 -0.094521 -0.089072 0.011635 2 C 0.000197 0.005864 -0.046920 0.001491 0.004540 -0.000290 3 C 0.006555 0.000240 0.008349 0.000955 -0.000060 0.000001 4 C -0.034731 0.004233 0.000111 -0.000011 -0.000003 0.000001 5 C 0.350462 -0.043551 0.004794 -0.000052 0.000354 0.000008 6 C -0.038791 0.357452 -0.035345 0.004035 0.000585 -0.000522 7 H 0.565988 -0.005571 -0.000101 0.000000 -0.000002 0.000000 8 H -0.005571 0.560234 -0.010899 0.000086 0.008511 -0.000281 9 C -0.000101 -0.010899 4.418220 0.571934 0.271906 -0.009397 10 O 0.000000 0.000086 0.571934 8.076140 -0.096259 0.012245 11 O -0.000002 0.008511 0.271906 -0.096259 8.269015 0.216967 12 H 0.000000 -0.000281 -0.009397 0.012245 0.216967 0.366489 13 H 0.000016 -0.000174 -0.010196 0.013104 0.000314 -0.000033 14 H -0.000162 0.000015 -0.000154 0.000000 0.000000 0.000000 15 O -0.001389 -0.000053 0.000000 0.000000 0.000000 0.000000 16 H -0.000294 0.000005 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.038122 0.003032 0.000178 -0.000036 2 C 0.352178 -0.031531 0.004570 0.000580 3 C -0.038251 0.348105 -0.059343 -0.004496 4 C 0.003053 -0.044277 0.296560 -0.030368 5 C 0.000335 0.004907 -0.052020 0.006334 6 C 0.005792 0.000643 0.002875 -0.000174 7 H 0.000016 -0.000162 -0.001389 -0.000294 8 H -0.000174 0.000015 -0.000053 0.000005 9 C -0.010196 -0.000154 0.000000 0.000000 10 O 0.013104 0.000000 0.000000 0.000000 11 O 0.000314 0.000000 0.000000 0.000000 12 H -0.000033 0.000000 0.000000 0.000000 13 H 0.553137 -0.004976 -0.000047 -0.000010 14 H -0.004976 0.588272 -0.005350 0.006844 15 O -0.000047 -0.005350 8.195717 0.243768 16 H -0.000010 0.006844 0.243768 0.360527 Mulliken atomic charges: 1 1 C 0.068384 2 C -0.162339 3 C -0.199845 4 C 0.364972 5 C -0.163341 6 C -0.167658 7 H 0.154349 8 H 0.159091 9 C 0.528789 10 O -0.489148 11 O -0.586797 12 H 0.403177 13 H 0.163880 14 H 0.134632 15 O -0.625466 16 H 0.417320 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068384 2 C 0.001541 3 C -0.065213 4 C 0.364972 5 C -0.008992 6 C -0.008568 7 H 0.000000 8 H 0.000000 9 C 0.528789 10 O -0.489148 11 O -0.183621 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.208145 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.404341 2 C 0.132225 3 C -0.207080 4 C 0.697009 5 C -0.201158 6 C 0.148591 7 H 0.049264 8 H 0.057549 9 C 1.359874 10 O -0.814231 11 O -0.733304 12 H 0.289577 13 H 0.066509 14 H 0.019690 15 O -0.763343 16 H 0.303170 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.404341 2 C 0.198734 3 C -0.187390 4 C 0.697009 5 C -0.151894 6 C 0.206140 7 H 0.000000 8 H 0.000000 9 C 1.359874 10 O -0.814231 11 O -0.443727 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.460173 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1600.9194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4404 Y= 0.0172 Z= 0.0001 Tot= 2.4404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0611 YY= -53.5751 ZZ= -58.1709 XY= -11.9233 XZ= -0.0010 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5412 YY= 0.0273 ZZ= -4.5686 XY= -11.9233 XZ= -0.0010 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7202 YYY= -1.5470 ZZZ= 0.0004 XYY= -16.4136 XXY= 2.0532 XXZ= 0.0029 XZZ= 5.5545 YZZ= 0.1690 YYZ= 0.0003 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.8152 YYYY= -370.0230 ZZZZ= -53.7063 XXXY= -196.0721 XXXZ= -0.0046 YYYX= -10.6508 YYYZ= -0.0052 ZZZX= 0.0082 ZZZY= -0.0075 XXYY= -305.6877 XXZZ= -258.7250 YYZZ= -79.8889 XXYZ= 0.0001 YYXZ= 0.0021 ZZXY= -0.5398 N-N= 4.867185240886D+02 E-N=-2.132108672701D+03 KE= 4.915694929623D+02 Exact polarizability: 124.021 -0.720 85.754 -0.001 0.002 29.452 Approx polarizability: 196.678 6.481 152.012 -0.002 0.005 44.936 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001759480 -0.000083142 -0.000005809 2 6 -0.000705465 0.000293379 -0.000000973 3 6 0.000831095 0.000867306 0.000000534 4 6 -0.003136754 -0.000106704 -0.000000118 5 6 0.000787489 -0.000760723 0.000000168 6 6 -0.000711752 -0.000278076 -0.000000918 7 1 -0.000028951 0.000131200 0.000000078 8 1 -0.000132336 -0.000107094 -0.000000100 9 6 -0.004332767 0.000322604 0.000022101 10 8 0.002192000 0.000600771 -0.000008489 11 8 0.001666272 -0.001166025 -0.000006615 12 1 -0.000536888 0.000284859 -0.000000029 13 1 -0.000155465 0.000069079 -0.000000047 14 1 0.000065115 -0.000179957 0.000000146 15 8 0.003244981 0.000118600 0.000000620 16 1 -0.000806056 -0.000006077 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.004332767 RMS 0.001086066 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7185240886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 486.7185240886 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -496.039357886 A.U. after 11 cycles Convg = 0.3993D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 78.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20114 -19.18549 -19.12671 -10.31224 -10.27026 Alpha occ. eigenvalues -- -10.20603 -10.20599 -10.20495 -10.20210 -10.19907 Alpha occ. eigenvalues -- -1.09312 -1.08226 -1.00114 -0.86549 -0.76658 Alpha occ. eigenvalues -- -0.76278 -0.66108 -0.63701 -0.58900 -0.55959 Alpha occ. eigenvalues -- -0.52573 -0.47750 -0.47210 -0.44849 -0.43911 Alpha occ. eigenvalues -- -0.43701 -0.42198 -0.42165 -0.39352 -0.38058 Alpha occ. eigenvalues -- -0.35092 -0.34607 -0.30723 -0.26767 -0.26617 Alpha occ. eigenvalues -- -0.23794 Alpha virt. eigenvalues -- -0.03774 -0.01328 0.04767 0.06743 0.08401 Alpha virt. eigenvalues -- 0.10202 0.13796 0.16842 0.17333 0.19231 Alpha virt. eigenvalues -- 0.22775 0.24608 0.26783 0.28780 0.32093 Alpha virt. eigenvalues -- 0.32666 0.38211 0.38986 0.49321 0.50258 Alpha virt. eigenvalues -- 0.50839 0.53747 0.54278 0.55192 0.57563 Alpha virt. eigenvalues -- 0.58415 0.59376 0.60347 0.61487 0.63644 Alpha virt. eigenvalues -- 0.64053 0.64674 0.68953 0.70149 0.73069 Alpha virt. eigenvalues -- 0.75819 0.77504 0.80434 0.81417 0.82612 Alpha virt. eigenvalues -- 0.84636 0.85072 0.87282 0.91015 0.91585 Alpha virt. eigenvalues -- 0.93281 0.94010 0.96302 0.97126 0.99642 Alpha virt. eigenvalues -- 1.01799 1.05308 1.07066 1.11596 1.15164 Alpha virt. eigenvalues -- 1.17197 1.22665 1.22905 1.25826 1.30306 Alpha virt. eigenvalues -- 1.31344 1.33410 1.35574 1.40439 1.40897 Alpha virt. eigenvalues -- 1.43995 1.45797 1.47285 1.49717 1.52254 Alpha virt. eigenvalues -- 1.66568 1.69950 1.70421 1.71165 1.75738 Alpha virt. eigenvalues -- 1.77450 1.78431 1.81721 1.84315 1.86849 Alpha virt. eigenvalues -- 1.88555 1.90654 1.93051 1.95342 1.97694 Alpha virt. eigenvalues -- 1.98640 2.04927 2.05315 2.09033 2.11914 Alpha virt. eigenvalues -- 2.13226 2.19771 2.23966 2.27546 2.29741 Alpha virt. eigenvalues -- 2.31249 2.38000 2.39247 2.45150 2.47899 Alpha virt. eigenvalues -- 2.50136 2.57177 2.60810 2.62818 2.65350 Alpha virt. eigenvalues -- 2.69592 2.69927 2.73979 2.79076 2.84688 Alpha virt. eigenvalues -- 2.93698 2.96111 3.01223 3.09453 3.18716 Alpha virt. eigenvalues -- 3.42777 3.86922 3.91923 4.07449 4.10268 Alpha virt. eigenvalues -- 4.14817 4.25790 4.30887 4.41403 4.52798 Alpha virt. eigenvalues -- 4.74702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942406 0.516533 -0.028190 -0.034005 -0.021512 0.491506 2 C 0.516533 5.026826 0.438804 -0.004456 -0.037724 -0.072069 3 C -0.028190 0.438804 5.144185 0.490521 -0.064588 -0.038575 4 C -0.034005 -0.004456 0.490521 4.492251 0.534100 -0.015974 5 C -0.021512 -0.037724 -0.064588 0.534100 4.982305 0.501340 6 C 0.491506 -0.072069 -0.038575 -0.015974 0.501340 5.000618 7 H 0.003541 0.000189 0.006644 -0.038285 0.349379 -0.038409 8 H -0.032428 0.005833 0.000251 0.004244 -0.044068 0.357466 9 C 0.300998 -0.045201 0.008343 0.000152 0.004747 -0.033718 10 O -0.093934 0.002103 0.000977 -0.000011 -0.000052 0.003997 11 O -0.091322 0.004640 -0.000058 -0.000004 0.000384 0.000908 12 H 0.011246 -0.000277 0.000001 0.000001 0.000007 -0.000492 13 H -0.036110 0.351682 -0.038505 0.003033 0.000354 0.005759 14 H 0.003041 -0.031104 0.346256 -0.047486 0.004923 0.000644 15 O 0.000171 0.004611 -0.059983 0.288295 -0.051122 0.002817 16 H -0.000039 0.000573 -0.004323 -0.032314 0.006342 -0.000165 7 8 9 10 11 12 1 C 0.003541 -0.032428 0.300998 -0.093934 -0.091322 0.011246 2 C 0.000189 0.005833 -0.045201 0.002103 0.004640 -0.000277 3 C 0.006644 0.000251 0.008343 0.000977 -0.000058 0.000001 4 C -0.038285 0.004244 0.000152 -0.000011 -0.000004 0.000001 5 C 0.349379 -0.044068 0.004747 -0.000052 0.000384 0.000007 6 C -0.038409 0.357466 -0.033718 0.003997 0.000908 -0.000492 7 H 0.581975 -0.005616 -0.000101 0.000000 -0.000001 0.000000 8 H -0.005616 0.548510 -0.010511 0.000089 0.008824 -0.000274 9 C -0.000101 -0.010511 4.407377 0.573162 0.277583 -0.009234 10 O 0.000000 0.000089 0.573162 8.060543 -0.096006 0.011224 11 O -0.000001 0.008824 0.277583 -0.096006 8.260218 0.221604 12 H 0.000000 -0.000274 -0.009234 0.011224 0.221604 0.349102 13 H 0.000016 -0.000169 -0.009674 0.013571 0.000321 -0.000032 14 H -0.000169 0.000015 -0.000153 0.000001 0.000000 0.000000 15 O -0.001334 -0.000053 0.000000 0.000000 0.000000 0.000000 16 H -0.000328 0.000006 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.036110 0.003041 0.000171 -0.000039 2 C 0.351682 -0.031104 0.004611 0.000573 3 C -0.038505 0.346256 -0.059983 -0.004323 4 C 0.003033 -0.047486 0.288295 -0.032314 5 C 0.000354 0.004923 -0.051122 0.006342 6 C 0.005759 0.000644 0.002817 -0.000165 7 H 0.000016 -0.000169 -0.001334 -0.000328 8 H -0.000169 0.000015 -0.000053 0.000006 9 C -0.009674 -0.000153 0.000000 -0.000001 10 O 0.013571 0.000001 0.000000 0.000000 11 O 0.000321 0.000000 0.000000 0.000000 12 H -0.000032 0.000000 0.000000 0.000000 13 H 0.543272 -0.004988 -0.000046 -0.000010 14 H -0.004988 0.604480 -0.005608 0.007394 15 O -0.000046 -0.005608 8.217871 0.242464 16 H -0.000010 0.007394 0.242464 0.372427 Mulliken atomic charges: 1 1 C 0.068098 2 C -0.160963 3 C -0.201760 4 C 0.359940 5 C -0.164816 6 C -0.165652 7 H 0.142500 8 H 0.167881 9 C 0.536230 10 O -0.475663 11 O -0.587091 12 H 0.417124 13 H 0.171526 14 H 0.122753 15 O -0.638083 16 H 0.407976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068098 2 C 0.010563 3 C -0.079007 4 C 0.359940 5 C -0.022316 6 C 0.002229 7 H 0.000000 8 H 0.000000 9 C 0.536230 10 O -0.475663 11 O -0.169967 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.230107 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.359733 2 C 0.114677 3 C -0.192673 4 C 0.669155 5 C -0.188969 6 C 0.132123 7 H 0.039654 8 H 0.064699 9 C 1.320834 10 O -0.781996 11 O -0.734062 12 H 0.308688 13 H 0.073273 14 H 0.009549 15 O -0.763374 16 H 0.288156 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.359733 2 C 0.187950 3 C -0.183125 4 C 0.669155 5 C -0.149315 6 C 0.196822 7 H 0.000000 8 H 0.000000 9 C 1.320834 10 O -0.781996 11 O -0.425374 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.475218 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.2370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2621 Y= 0.0100 Z= 0.0001 Tot= 1.2621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5049 YY= -53.5582 ZZ= -58.1712 XY= -11.8431 XZ= -0.0010 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2399 YY= 0.1866 ZZ= -4.4265 XY= -11.8431 XZ= -0.0010 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.3518 YYY= -1.5706 ZZZ= 0.0003 XYY= -14.4087 XXY= 1.6376 XXZ= 0.0028 XZZ= 6.1529 YZZ= 0.1704 YYZ= 0.0003 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1240.9617 YYYY= -370.4189 ZZZZ= -53.7064 XXXY= -195.6063 XXXZ= -0.0040 YYYX= -10.4535 YYYZ= -0.0052 ZZZX= 0.0082 ZZZY= -0.0075 XXYY= -306.0579 XXZZ= -259.0362 YYZZ= -79.8810 XXYZ= 0.0000 YYXZ= 0.0021 ZZXY= -0.5042 N-N= 4.867185240886D+02 E-N=-2.132078637405D+03 KE= 4.915691356163D+02 Exact polarizability: 121.382 -0.767 86.106 -0.001 0.003 29.457 Approx polarizability: 190.551 6.198 153.358 -0.002 0.005 44.943 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001595124 -0.000074444 -0.000005736 2 6 0.000548084 -0.000233163 -0.000000966 3 6 -0.000712353 -0.000724559 0.000000463 4 6 0.003224055 0.000059281 -0.000000206 5 6 -0.000879240 0.000691017 0.000000273 6 6 0.000713075 0.000297548 -0.000000866 7 1 0.000062621 -0.000110497 0.000000068 8 1 0.000140382 0.000102387 -0.000000085 9 6 0.004203516 -0.000319838 0.000022179 10 8 -0.002123835 -0.000515913 -0.000008658 11 8 -0.001603312 0.001092433 -0.000006669 12 1 0.000499093 -0.000283886 -0.000000057 13 1 0.000174163 -0.000076745 -0.000000043 14 1 -0.000093255 0.000158674 0.000000164 15 8 -0.003311793 -0.000075097 0.000000654 16 1 0.000753922 0.000012800 -0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203516 RMS 0.001065407 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7185240886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 486.7185240886 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -496.040656957 A.U. after 10 cycles Convg = 0.4375D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 79.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19542 -19.19017 -19.13187 -10.31667 -10.26756 Alpha occ. eigenvalues -- -10.20638 -10.20388 -10.20378 -10.20176 -10.19519 Alpha occ. eigenvalues -- -1.09807 -1.07659 -1.00642 -0.86405 -0.76549 Alpha occ. eigenvalues -- -0.76099 -0.66051 -0.63591 -0.58850 -0.55649 Alpha occ. eigenvalues -- -0.52633 -0.47822 -0.47402 -0.44824 -0.44263 Alpha occ. eigenvalues -- -0.43555 -0.42010 -0.41830 -0.39226 -0.38160 Alpha occ. eigenvalues -- -0.34891 -0.34429 -0.31226 -0.27320 -0.26444 Alpha occ. eigenvalues -- -0.23587 Alpha virt. eigenvalues -- -0.03849 -0.01150 0.05400 0.06659 0.07931 Alpha virt. eigenvalues -- 0.10086 0.14290 0.16757 0.17409 0.19464 Alpha virt. eigenvalues -- 0.23065 0.24483 0.26827 0.28647 0.32081 Alpha virt. eigenvalues -- 0.32772 0.38315 0.38918 0.49393 0.50294 Alpha virt. eigenvalues -- 0.51048 0.53741 0.54203 0.55341 0.57654 Alpha virt. eigenvalues -- 0.58615 0.59644 0.60500 0.61570 0.63429 Alpha virt. eigenvalues -- 0.64099 0.64885 0.68731 0.70254 0.73571 Alpha virt. eigenvalues -- 0.75454 0.77589 0.79818 0.81615 0.82691 Alpha virt. eigenvalues -- 0.84505 0.85391 0.87603 0.91083 0.91699 Alpha virt. eigenvalues -- 0.93154 0.94338 0.96315 0.97096 0.99710 Alpha virt. eigenvalues -- 1.01930 1.04683 1.07075 1.11384 1.15256 Alpha virt. eigenvalues -- 1.17432 1.22952 1.23071 1.25867 1.30123 Alpha virt. eigenvalues -- 1.31345 1.33395 1.35928 1.40087 1.40927 Alpha virt. eigenvalues -- 1.44172 1.45886 1.47411 1.49857 1.51916 Alpha virt. eigenvalues -- 1.66545 1.69601 1.70423 1.71802 1.75807 Alpha virt. eigenvalues -- 1.77445 1.77950 1.81533 1.84220 1.87030 Alpha virt. eigenvalues -- 1.88306 1.90521 1.93003 1.95522 1.97706 Alpha virt. eigenvalues -- 1.98828 2.04734 2.05448 2.09040 2.12049 Alpha virt. eigenvalues -- 2.13387 2.19629 2.24231 2.27687 2.29913 Alpha virt. eigenvalues -- 2.31097 2.38455 2.38996 2.45208 2.47781 Alpha virt. eigenvalues -- 2.50221 2.57364 2.60702 2.62989 2.65543 Alpha virt. eigenvalues -- 2.69372 2.69753 2.74120 2.78997 2.84672 Alpha virt. eigenvalues -- 2.94017 2.95838 3.01170 3.09119 3.18690 Alpha virt. eigenvalues -- 3.42890 3.86432 3.92537 4.07480 4.10445 Alpha virt. eigenvalues -- 4.14924 4.25655 4.30986 4.41182 4.52656 Alpha virt. eigenvalues -- 4.74839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941299 0.515981 -0.028057 -0.033815 -0.021175 0.490056 2 C 0.515981 5.029607 0.440106 -0.004198 -0.037221 -0.071488 3 C -0.028057 0.440106 5.146988 0.489027 -0.066083 -0.038203 4 C -0.033815 -0.004198 0.489027 4.484817 0.531862 -0.015965 5 C -0.021175 -0.037221 -0.066083 0.531862 4.979302 0.502412 6 C 0.490056 -0.071488 -0.038203 -0.015965 0.502412 4.999144 7 H 0.003396 0.000231 0.006437 -0.036173 0.351292 -0.036983 8 H -0.033666 0.005713 0.000281 0.004133 -0.042150 0.358455 9 C 0.305426 -0.046013 0.008302 0.000138 0.004765 -0.034423 10 O -0.094715 0.001747 0.000970 -0.000011 -0.000054 0.004011 11 O -0.090091 0.004615 -0.000058 -0.000004 0.000370 0.000780 12 H 0.011420 -0.000286 0.000001 0.000001 0.000008 -0.000491 13 H -0.037354 0.350592 -0.039932 0.003138 0.000309 0.005927 14 H 0.003128 -0.032784 0.345372 -0.046280 0.005032 0.000618 15 O 0.000177 0.004579 -0.059900 0.292770 -0.051356 0.002825 16 H -0.000037 0.000575 -0.004713 -0.031479 0.006415 -0.000177 7 8 9 10 11 12 1 C 0.003396 -0.033666 0.305426 -0.094715 -0.090091 0.011420 2 C 0.000231 0.005713 -0.046013 0.001747 0.004615 -0.000286 3 C 0.006437 0.000281 0.008302 0.000970 -0.000058 0.000001 4 C -0.036173 0.004133 0.000138 -0.000011 -0.000004 0.000001 5 C 0.351292 -0.042150 0.004765 -0.000054 0.000370 0.000008 6 C -0.036983 0.358455 -0.034423 0.004011 0.000780 -0.000491 7 H 0.560844 -0.005371 -0.000100 0.000000 -0.000002 0.000000 8 H -0.005371 0.542500 -0.010445 0.000088 0.008398 -0.000265 9 C -0.000100 -0.010445 4.409013 0.571339 0.278638 -0.009276 10 O 0.000000 0.000088 0.571339 8.076680 -0.096076 0.011424 11 O -0.000002 0.008398 0.278638 -0.096076 8.255258 0.219876 12 H 0.000000 -0.000265 -0.009276 0.011424 0.219876 0.356165 13 H 0.000016 -0.000171 -0.010202 0.013767 0.000322 -0.000033 14 H -0.000166 0.000015 -0.000155 0.000000 0.000000 0.000000 15 O -0.001378 -0.000052 0.000000 0.000000 0.000000 0.000000 16 H -0.000303 0.000005 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.037354 0.003128 0.000177 -0.000037 2 C 0.350592 -0.032784 0.004579 0.000575 3 C -0.039932 0.345372 -0.059900 -0.004713 4 C 0.003138 -0.046280 0.292770 -0.031479 5 C 0.000309 0.005032 -0.051356 0.006415 6 C 0.005927 0.000618 0.002825 -0.000177 7 H 0.000016 -0.000166 -0.001378 -0.000303 8 H -0.000171 0.000015 -0.000052 0.000005 9 C -0.010202 -0.000155 0.000000 -0.000001 10 O 0.013767 0.000000 0.000000 0.000000 11 O 0.000322 0.000000 0.000000 0.000000 12 H -0.000033 0.000000 0.000000 0.000000 13 H 0.560330 -0.005196 -0.000048 -0.000011 14 H -0.005196 0.609751 -0.005545 0.007299 15 O -0.000048 -0.005545 8.204198 0.242216 16 H -0.000011 0.007299 0.242216 0.370769 Mulliken atomic charges: 1 1 C 0.068028 2 C -0.161758 3 C -0.200539 4 C 0.362039 5 C -0.163729 6 C -0.166497 7 H 0.158259 8 H 0.172532 9 C 0.532994 10 O -0.489171 11 O -0.582027 12 H 0.411456 13 H 0.158547 14 H 0.118910 15 O -0.628486 16 H 0.409441 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068028 2 C -0.003211 3 C -0.081629 4 C 0.362039 5 C -0.005469 6 C 0.006035 7 H 0.000000 8 H 0.000000 9 C 0.532994 10 O -0.489171 11 O -0.170570 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.219045 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.383024 2 C 0.121807 3 C -0.201418 4 C 0.683287 5 C -0.193615 6 C 0.141629 7 H 0.052292 8 H 0.067545 9 C 1.344384 10 O -0.806917 11 O -0.730573 12 H 0.301514 13 H 0.063730 14 H 0.007083 15 O -0.758871 16 H 0.291149 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.383024 2 C 0.185536 3 C -0.194335 4 C 0.683287 5 C -0.141323 6 C 0.209174 7 H 0.000000 8 H 0.000000 9 C 1.344384 10 O -0.806917 11 O -0.429060 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.467722 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.1081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8440 Y= -0.3992 Z= 0.0001 Tot= 1.8867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3081 YY= -53.5836 ZZ= -58.1693 XY= -11.8044 XZ= -0.0010 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3789 YY= 0.1034 ZZ= -4.4823 XY= -11.8044 XZ= -0.0010 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8437 YYY= -3.6202 ZZZ= 0.0003 XYY= -15.4032 XXY= 0.1465 XXZ= 0.0028 XZZ= 5.8589 YZZ= -0.0464 YYZ= 0.0003 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1238.2927 YYYY= -370.2870 ZZZZ= -53.7023 XXXY= -195.6161 XXXZ= -0.0043 YYYX= -9.7350 YYYZ= -0.0052 ZZZX= 0.0082 ZZZY= -0.0075 XXYY= -306.0709 XXZZ= -258.8825 YYZZ= -79.8907 XXYZ= 0.0000 YYXZ= 0.0022 ZZXY= -0.4535 N-N= 4.867185240886D+02 E-N=-2.132088965138D+03 KE= 4.915694022749D+02 Exact polarizability: 122.663 -0.920 85.954 -0.001 0.003 29.452 Approx polarizability: 193.472 5.851 152.714 -0.002 0.005 44.934 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012825 0.000369320 -0.000005762 2 6 0.000022133 -0.000177487 -0.000000988 3 6 0.000168629 0.000057625 0.000000476 4 6 0.000075301 -0.000357513 -0.000000155 5 6 -0.000182410 -0.000059334 0.000000214 6 6 -0.000016947 -0.000199972 -0.000000908 7 1 0.000130065 0.000039559 0.000000078 8 1 -0.000098019 -0.000009716 -0.000000079 9 6 0.000068932 -0.002724453 0.000022104 10 8 0.000591385 0.001681715 -0.000008485 11 8 -0.000783048 0.001778598 -0.000006689 12 1 0.000073804 -0.000534125 -0.000000039 13 1 0.000112690 -0.000013429 -0.000000039 14 1 -0.000196060 0.000074603 0.000000176 15 8 -0.000031898 0.000319961 0.000000596 16 1 0.000052618 -0.000245351 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002724453 RMS 0.000565235 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7185240886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 486.7185240886 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -496.040677213 A.U. after 10 cycles Convg = 0.4353D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 79.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19482 -19.19245 -19.13039 -10.31588 -10.26727 Alpha occ. eigenvalues -- -10.20624 -10.20364 -10.20156 -10.20082 -10.19773 Alpha occ. eigenvalues -- -1.09907 -1.07591 -1.00593 -0.86380 -0.76538 Alpha occ. eigenvalues -- -0.76068 -0.66115 -0.63519 -0.58943 -0.55610 Alpha occ. eigenvalues -- -0.52637 -0.47836 -0.47286 -0.44818 -0.44284 Alpha occ. eigenvalues -- -0.43485 -0.42178 -0.41814 -0.39248 -0.38099 Alpha occ. eigenvalues -- -0.34882 -0.34434 -0.31248 -0.27158 -0.26422 Alpha occ. eigenvalues -- -0.23556 Alpha virt. eigenvalues -- -0.03799 -0.01134 0.05930 0.06701 0.07608 Alpha virt. eigenvalues -- 0.10172 0.14044 0.16881 0.17430 0.19306 Alpha virt. eigenvalues -- 0.23171 0.24489 0.26743 0.28775 0.32025 Alpha virt. eigenvalues -- 0.32922 0.38237 0.39029 0.49345 0.50330 Alpha virt. eigenvalues -- 0.51042 0.53780 0.54258 0.55340 0.57735 Alpha virt. eigenvalues -- 0.58604 0.59650 0.60321 0.61715 0.63524 Alpha virt. eigenvalues -- 0.64184 0.64828 0.68778 0.70274 0.73583 Alpha virt. eigenvalues -- 0.75338 0.77603 0.79892 0.81395 0.83045 Alpha virt. eigenvalues -- 0.84770 0.85200 0.87588 0.91011 0.91522 Alpha virt. eigenvalues -- 0.92915 0.94343 0.96492 0.97335 0.99392 Alpha virt. eigenvalues -- 1.02086 1.04907 1.07099 1.11429 1.15394 Alpha virt. eigenvalues -- 1.17360 1.22886 1.23089 1.25971 1.30133 Alpha virt. eigenvalues -- 1.31263 1.33203 1.35946 1.40116 1.40948 Alpha virt. eigenvalues -- 1.44193 1.45900 1.47363 1.49863 1.51901 Alpha virt. eigenvalues -- 1.66567 1.69411 1.70470 1.71801 1.75876 Alpha virt. eigenvalues -- 1.77415 1.78023 1.81529 1.84334 1.87082 Alpha virt. eigenvalues -- 1.88384 1.90519 1.93052 1.95495 1.97676 Alpha virt. eigenvalues -- 1.98855 2.04850 2.05509 2.09062 2.12073 Alpha virt. eigenvalues -- 2.13399 2.19626 2.24199 2.27719 2.29930 Alpha virt. eigenvalues -- 2.31054 2.38453 2.38931 2.45191 2.47785 Alpha virt. eigenvalues -- 2.50222 2.57426 2.60778 2.62997 2.65532 Alpha virt. eigenvalues -- 2.69450 2.69647 2.74096 2.79019 2.84669 Alpha virt. eigenvalues -- 2.94074 2.95981 3.01265 3.09155 3.18706 Alpha virt. eigenvalues -- 3.42916 3.86297 3.92545 4.07528 4.10445 Alpha virt. eigenvalues -- 4.14938 4.25639 4.31076 4.41242 4.52706 Alpha virt. eigenvalues -- 4.74864 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940103 0.516413 -0.027454 -0.033905 -0.021198 0.489775 2 C 0.516413 5.023060 0.440215 -0.004076 -0.037564 -0.071097 3 C -0.027454 0.440215 5.138824 0.488616 -0.065169 -0.038679 4 C -0.033905 -0.004076 0.488616 4.482243 0.533627 -0.015677 5 C -0.021198 -0.037564 -0.065169 0.533627 4.984933 0.502162 6 C 0.489775 -0.071097 -0.038679 -0.015677 0.502162 5.005652 7 H 0.003622 0.000153 0.006768 -0.036773 0.348409 -0.040298 8 H -0.033913 0.005989 0.000207 0.004347 -0.045539 0.356329 9 C 0.304520 -0.046123 0.008392 0.000126 0.004779 -0.034636 10 O -0.093750 0.001841 0.000961 -0.000012 -0.000051 0.004019 11 O -0.090318 0.004563 -0.000060 -0.000003 0.000367 0.000704 12 H 0.011462 -0.000281 0.000001 0.000001 0.000008 -0.000523 13 H -0.036825 0.353126 -0.036892 0.002952 0.000380 0.005631 14 H 0.002950 -0.029923 0.348867 -0.045430 0.004803 0.000669 15 O 0.000172 0.004604 -0.059437 0.292175 -0.051799 0.002869 16 H -0.000039 0.000578 -0.004120 -0.031186 0.006265 -0.000162 7 8 9 10 11 12 1 C 0.003622 -0.033913 0.304520 -0.093750 -0.090318 0.011462 2 C 0.000153 0.005989 -0.046123 0.001841 0.004563 -0.000281 3 C 0.006768 0.000207 0.008392 0.000961 -0.000060 0.000001 4 C -0.036773 0.004347 0.000126 -0.000012 -0.000003 0.000001 5 C 0.348409 -0.045539 0.004779 -0.000051 0.000367 0.000008 6 C -0.040298 0.356329 -0.034636 0.004019 0.000704 -0.000523 7 H 0.587362 -0.005824 -0.000101 0.000000 -0.000002 0.000000 8 H -0.005824 0.566517 -0.010975 0.000088 0.008933 -0.000289 9 C -0.000101 -0.010975 4.416285 0.573864 0.270876 -0.009347 10 O 0.000000 0.000088 0.573864 8.059855 -0.096181 0.012032 11 O -0.000002 0.008933 0.270876 -0.096181 8.273833 0.218855 12 H 0.000000 -0.000289 -0.009347 0.012032 0.218855 0.359122 13 H 0.000016 -0.000172 -0.009691 0.012914 0.000313 -0.000032 14 H -0.000165 0.000015 -0.000152 0.000001 0.000000 0.000000 15 O -0.001344 -0.000054 0.000000 0.000000 0.000000 0.000000 16 H -0.000320 0.000006 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.036825 0.002950 0.000172 -0.000039 2 C 0.353126 -0.029923 0.004604 0.000578 3 C -0.036892 0.348867 -0.059437 -0.004120 4 C 0.002952 -0.045430 0.292175 -0.031186 5 C 0.000380 0.004803 -0.051799 0.006265 6 C 0.005631 0.000669 0.002869 -0.000162 7 H 0.000016 -0.000165 -0.001344 -0.000320 8 H -0.000172 0.000015 -0.000054 0.000006 9 C -0.009691 -0.000152 0.000000 0.000000 10 O 0.012914 0.000001 0.000000 0.000000 11 O 0.000313 0.000000 0.000000 0.000000 12 H -0.000032 0.000000 0.000000 0.000000 13 H 0.536363 -0.004777 -0.000046 -0.000010 14 H -0.004777 0.583244 -0.005412 0.006929 15 O -0.000046 -0.005412 8.209442 0.244057 16 H -0.000010 0.006929 0.244057 0.362140 Mulliken atomic charges: 1 1 C 0.068383 2 C -0.161478 3 C -0.201041 4 C 0.362977 5 C -0.164413 6 C -0.166739 7 H 0.138496 8 H 0.154335 9 C 0.532184 10 O -0.475580 11 O -0.591882 12 H 0.408992 13 H 0.176749 14 H 0.138382 15 O -0.635227 16 H 0.415862 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068383 2 C 0.015271 3 C -0.062659 4 C 0.362977 5 C -0.025917 6 C -0.012404 7 H 0.000000 8 H 0.000000 9 C 0.532184 10 O -0.475580 11 O -0.182889 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.219365 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.380744 2 C 0.124767 3 C -0.198130 4 C 0.682716 5 C -0.196332 6 C 0.138817 7 H 0.036579 8 H 0.054621 9 C 1.336175 10 O -0.788897 11 O -0.736867 12 H 0.296965 13 H 0.075971 14 H 0.022122 15 O -0.767890 16 H 0.300126 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.380744 2 C 0.200738 3 C -0.176008 4 C 0.682716 5 C -0.159753 6 C 0.193438 7 H 0.000000 8 H 0.000000 9 C 1.336175 10 O -0.788897 11 O -0.439901 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.467764 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.0477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8512 Y= 0.4263 Z= 0.0001 Tot= 1.8997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2537 YY= -53.5533 ZZ= -58.1727 XY= -11.9631 XZ= -0.0010 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4062 YY= 0.1066 ZZ= -4.5128 XY= -11.9631 XZ= -0.0010 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3146 YYY= 0.5025 ZZZ= 0.0004 XYY= -15.4102 XXY= 3.5426 XXZ= 0.0029 XZZ= 5.8529 YZZ= 0.3859 YYZ= 0.0004 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1237.4001 YYYY= -370.2029 ZZZZ= -53.7099 XXXY= -196.0919 XXXZ= -0.0044 YYYX= -11.3721 YYYZ= -0.0052 ZZZX= 0.0082 ZZZY= -0.0075 XXYY= -305.6700 XXZZ= -258.8746 YYZZ= -79.8807 XXYZ= 0.0001 YYXZ= 0.0021 ZZXY= -0.5912 N-N= 4.867185240886D+02 E-N=-2.132097956307D+03 KE= 4.915691278663D+02 Exact polarizability: 122.616 -0.569 85.917 -0.001 0.002 29.456 Approx polarizability: 193.410 6.803 152.690 -0.002 0.005 44.944 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038269 -0.000525770 -0.000005786 2 6 -0.000121773 0.000208464 -0.000000953 3 6 -0.000091108 0.000056665 0.000000519 4 6 0.000060695 0.000309174 -0.000000170 5 6 0.000049809 0.000020804 0.000000232 6 6 0.000075654 0.000250539 -0.000000875 7 1 -0.000096885 -0.000037962 0.000000067 8 1 0.000107017 -0.000015317 -0.000000107 9 6 -0.000096620 0.002748777 0.000022188 10 8 -0.000579848 -0.001638653 -0.000008672 11 8 0.000854843 -0.001825524 -0.000006597 12 1 -0.000150792 0.000526786 -0.000000048 13 1 -0.000093727 0.000026228 -0.000000051 14 1 0.000169890 -0.000079569 0.000000134 15 8 -0.000039156 -0.000261920 0.000000680 16 1 -0.000086269 0.000237279 -0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748777 RMS 0.000571368 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7185240886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 486.7185240886 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -496.040566196 A.U. after 8 cycles Convg = 0.4377D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 79.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19512 -19.19130 -19.13112 -10.31628 -10.26741 Alpha occ. eigenvalues -- -10.20506 -10.20499 -10.20229 -10.20165 -10.19645 Alpha occ. eigenvalues -- -1.09855 -1.07624 -1.00617 -0.86391 -0.76541 Alpha occ. eigenvalues -- -0.76084 -0.66082 -0.63554 -0.58895 -0.55628 Alpha occ. eigenvalues -- -0.52633 -0.47826 -0.47341 -0.44817 -0.44272 Alpha occ. eigenvalues -- -0.43518 -0.42099 -0.41821 -0.39238 -0.38132 Alpha occ. eigenvalues -- -0.34889 -0.34429 -0.31237 -0.27239 -0.26433 Alpha occ. eigenvalues -- -0.23571 Alpha virt. eigenvalues -- -0.03823 -0.01141 0.05667 0.06680 0.07780 Alpha virt. eigenvalues -- 0.10170 0.14121 0.16917 0.17419 0.19298 Alpha virt. eigenvalues -- 0.23118 0.24485 0.26783 0.28710 0.32055 Alpha virt. eigenvalues -- 0.32842 0.38277 0.38974 0.49368 0.50299 Alpha virt. eigenvalues -- 0.51060 0.53757 0.54238 0.55344 0.57705 Alpha virt. eigenvalues -- 0.58599 0.59650 0.60406 0.61642 0.63469 Alpha virt. eigenvalues -- 0.64158 0.64850 0.68756 0.70261 0.73579 Alpha virt. eigenvalues -- 0.75402 0.77595 0.79853 0.81548 0.82831 Alpha virt. eigenvalues -- 0.84719 0.85217 0.87592 0.91052 0.91599 Alpha virt. eigenvalues -- 0.93038 0.94341 0.96403 0.97216 0.99553 Alpha virt. eigenvalues -- 1.02007 1.04794 1.07087 1.11410 1.15326 Alpha virt. eigenvalues -- 1.17393 1.22919 1.23081 1.25920 1.30129 Alpha virt. eigenvalues -- 1.31304 1.33297 1.35938 1.40102 1.40937 Alpha virt. eigenvalues -- 1.44186 1.45893 1.47387 1.49859 1.51909 Alpha virt. eigenvalues -- 1.66557 1.69508 1.70447 1.71802 1.75843 Alpha virt. eigenvalues -- 1.77431 1.77986 1.81532 1.84278 1.87056 Alpha virt. eigenvalues -- 1.88346 1.90521 1.93028 1.95508 1.97691 Alpha virt. eigenvalues -- 1.98843 2.04795 2.05477 2.09051 2.12062 Alpha virt. eigenvalues -- 2.13395 2.19627 2.24216 2.27704 2.29922 Alpha virt. eigenvalues -- 2.31077 2.38461 2.38958 2.45200 2.47783 Alpha virt. eigenvalues -- 2.50222 2.57396 2.60741 2.62993 2.65539 Alpha virt. eigenvalues -- 2.69411 2.69701 2.74108 2.79009 2.84671 Alpha virt. eigenvalues -- 2.94046 2.95910 3.01217 3.09137 3.18699 Alpha virt. eigenvalues -- 3.42904 3.86365 3.92541 4.07509 4.10443 Alpha virt. eigenvalues -- 4.14930 4.25648 4.31031 4.41212 4.52682 Alpha virt. eigenvalues -- 4.74852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940703 0.516223 -0.027748 -0.033866 -0.021185 0.489932 2 C 0.516223 5.026258 0.440125 -0.004124 -0.037391 -0.071296 3 C -0.027748 0.440125 5.142854 0.488835 -0.065624 -0.038440 4 C -0.033866 -0.004124 0.488835 4.483532 0.532769 -0.015814 5 C -0.021185 -0.037391 -0.065624 0.532769 4.982040 0.502264 6 C 0.489932 -0.071296 -0.038440 -0.015814 0.502264 5.002329 7 H 0.003507 0.000193 0.006600 -0.036477 0.349949 -0.038615 8 H -0.033799 0.005849 0.000245 0.004238 -0.043818 0.357475 9 C 0.304956 -0.046064 0.008346 0.000132 0.004771 -0.034522 10 O -0.094227 0.001796 0.000966 -0.000011 -0.000052 0.004016 11 O -0.090202 0.004590 -0.000059 -0.000003 0.000369 0.000742 12 H 0.011441 -0.000283 0.000001 0.000001 0.000008 -0.000507 13 H -0.037098 0.351948 -0.038389 0.003044 0.000345 0.005776 14 H 0.003037 -0.031330 0.347218 -0.045860 0.004916 0.000644 15 O 0.000174 0.004592 -0.059672 0.292438 -0.051575 0.002848 16 H -0.000038 0.000577 -0.004413 -0.031333 0.006339 -0.000170 7 8 9 10 11 12 1 C 0.003507 -0.033799 0.304956 -0.094227 -0.090202 0.011441 2 C 0.000193 0.005849 -0.046064 0.001796 0.004590 -0.000283 3 C 0.006600 0.000245 0.008346 0.000966 -0.000059 0.000001 4 C -0.036477 0.004238 0.000132 -0.000011 -0.000003 0.000001 5 C 0.349949 -0.043818 0.004771 -0.000052 0.000369 0.000008 6 C -0.038615 0.357475 -0.034522 0.004016 0.000742 -0.000507 7 H 0.573917 -0.005593 -0.000101 0.000000 -0.000002 0.000000 8 H -0.005593 0.554344 -0.010703 0.000088 0.008665 -0.000277 9 C -0.000101 -0.010703 4.412661 0.572585 0.274757 -0.009315 10 O 0.000000 0.000088 0.572585 8.068290 -0.096127 0.011726 11 O -0.000002 0.008665 0.274757 -0.096127 8.264548 0.219375 12 H 0.000000 -0.000277 -0.009315 0.011726 0.219375 0.357637 13 H 0.000016 -0.000171 -0.009938 0.013335 0.000318 -0.000033 14 H -0.000165 0.000015 -0.000154 0.000000 0.000000 0.000000 15 O -0.001361 -0.000053 0.000000 0.000000 0.000000 0.000000 16 H -0.000311 0.000006 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.037098 0.003037 0.000174 -0.000038 2 C 0.351948 -0.031330 0.004592 0.000577 3 C -0.038389 0.347218 -0.059672 -0.004413 4 C 0.003044 -0.045860 0.292438 -0.031333 5 C 0.000345 0.004916 -0.051575 0.006339 6 C 0.005776 0.000644 0.002848 -0.000170 7 H 0.000016 -0.000165 -0.001361 -0.000311 8 H -0.000171 0.000015 -0.000053 0.000006 9 C -0.009938 -0.000154 0.000000 -0.000001 10 O 0.013335 0.000000 0.000000 0.000000 11 O 0.000318 0.000000 0.000000 0.000000 12 H -0.000033 0.000000 0.000000 0.000000 13 H 0.548181 -0.004982 -0.000047 -0.000010 14 H -0.004982 0.596321 -0.005478 0.007112 15 O -0.000047 -0.005478 8.206843 0.243155 16 H -0.000010 0.007112 0.243155 0.366426 Mulliken atomic charges: 1 1 C 0.068190 2 C -0.161662 3 C -0.200846 4 C 0.362501 5 C -0.164125 6 C -0.166662 7 H 0.148442 8 H 0.163492 9 C 0.532589 10 O -0.482384 11 O -0.586971 12 H 0.410227 13 H 0.167707 14 H 0.128705 15 O -0.631863 16 H 0.412661 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068190 2 C 0.006045 3 C -0.072141 4 C 0.362501 5 C -0.015684 6 C -0.003170 7 H 0.000000 8 H 0.000000 9 C 0.532589 10 O -0.482384 11 O -0.176744 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.219203 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.381984 2 C 0.123320 3 C -0.199845 4 C 0.683064 5 C -0.195038 6 C 0.140255 7 H 0.044477 8 H 0.061118 9 C 1.340365 10 O -0.797952 11 O -0.733766 12 H 0.299243 13 H 0.069880 14 H 0.014639 15 O -0.763432 16 H 0.295657 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.381984 2 C 0.193200 3 C -0.185206 4 C 0.683064 5 C -0.150561 6 C 0.201372 7 H 0.000000 8 H 0.000000 9 C 1.340365 10 O -0.797952 11 O -0.434523 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.467775 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.0757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8480 Y= 0.0136 Z= -0.1414 Tot= 1.8535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2806 YY= -53.5657 ZZ= -58.1710 XY= -11.8839 XZ= 0.0139 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3918 YY= 0.1067 ZZ= -4.4985 XY= -11.8839 XZ= 0.0139 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5739 YYY= -1.5588 ZZZ= -0.1658 XYY= -15.4093 XXY= 1.8453 XXZ= -0.5821 XZZ= 5.8557 YZZ= 0.1697 YYZ= -0.2015 XYZ= -0.0139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1237.8391 YYYY= -370.2146 ZZZZ= -53.7062 XXXY= -195.8572 XXXZ= 0.1077 YYYX= -10.5535 YYYZ= -0.0115 ZZZX= 0.0354 ZZZY= -0.0104 XXYY= -305.8606 XXZZ= -258.8786 YYZZ= -79.8843 XXYZ= -0.0112 YYXZ= 0.0190 ZZXY= -0.5224 N-N= 4.867185240886D+02 E-N=-2.132093749417D+03 KE= 4.915692459380D+02 Exact polarizability: 122.640 -0.744 85.930 -0.003 0.000 29.454 Approx polarizability: 193.445 6.330 152.689 -0.010 -0.004 44.939 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026437 -0.000077277 0.000035069 2 6 -0.000052794 0.000013811 0.000119386 3 6 0.000039603 0.000059268 0.000361272 4 6 0.000069881 -0.000023721 -0.000358770 5 6 -0.000062825 -0.000021591 0.000312682 6 6 0.000023997 0.000025293 0.000141454 7 1 0.000021691 0.000014318 -0.000244966 8 1 0.000000592 -0.000000829 -0.000213027 9 6 -0.000014158 0.000014531 -0.000572299 10 8 0.000003524 0.000009887 0.000697386 11 8 0.000037286 -0.000015596 0.000716356 12 1 -0.000040575 -0.000002994 -0.000647893 13 1 0.000005790 -0.000004955 -0.000211557 14 1 -0.000008209 -0.000014962 -0.000239023 15 8 -0.000035451 0.000035398 0.000759330 16 1 -0.000014789 -0.000010579 -0.000655399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759330 RMS 0.000265604 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 486.7185240886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 162 RedAO= T NBF= 162 NBsUse= 162 1.00D-06 NBFU= 162 The nuclear repulsion energy is now 486.7185240886 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -496.040566290 A.U. after 8 cycles Convg = 0.4057D-08 -V/T = 2.0091 S**2 = 0.0000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 162 NOA= 36 NOB= 36 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 79.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19512 -19.19130 -19.13112 -10.31628 -10.26741 Alpha occ. eigenvalues -- -10.20506 -10.20499 -10.20229 -10.20165 -10.19645 Alpha occ. eigenvalues -- -1.09855 -1.07624 -1.00617 -0.86391 -0.76541 Alpha occ. eigenvalues -- -0.76084 -0.66082 -0.63554 -0.58895 -0.55628 Alpha occ. eigenvalues -- -0.52633 -0.47826 -0.47341 -0.44817 -0.44272 Alpha occ. eigenvalues -- -0.43518 -0.42099 -0.41821 -0.39238 -0.38132 Alpha occ. eigenvalues -- -0.34889 -0.34429 -0.31237 -0.27239 -0.26433 Alpha occ. eigenvalues -- -0.23571 Alpha virt. eigenvalues -- -0.03823 -0.01141 0.05667 0.06680 0.07780 Alpha virt. eigenvalues -- 0.10170 0.14121 0.16917 0.17419 0.19298 Alpha virt. eigenvalues -- 0.23118 0.24485 0.26783 0.28710 0.32055 Alpha virt. eigenvalues -- 0.32842 0.38277 0.38974 0.49368 0.50298 Alpha virt. eigenvalues -- 0.51060 0.53757 0.54238 0.55344 0.57705 Alpha virt. eigenvalues -- 0.58599 0.59650 0.60406 0.61642 0.63469 Alpha virt. eigenvalues -- 0.64158 0.64850 0.68756 0.70261 0.73579 Alpha virt. eigenvalues -- 0.75402 0.77595 0.79853 0.81548 0.82831 Alpha virt. eigenvalues -- 0.84719 0.85217 0.87592 0.91052 0.91599 Alpha virt. eigenvalues -- 0.93038 0.94341 0.96403 0.97216 0.99553 Alpha virt. eigenvalues -- 1.02007 1.04794 1.07087 1.11410 1.15326 Alpha virt. eigenvalues -- 1.17393 1.22919 1.23081 1.25920 1.30129 Alpha virt. eigenvalues -- 1.31304 1.33297 1.35938 1.40102 1.40937 Alpha virt. eigenvalues -- 1.44186 1.45893 1.47387 1.49859 1.51909 Alpha virt. eigenvalues -- 1.66557 1.69508 1.70447 1.71802 1.75843 Alpha virt. eigenvalues -- 1.77431 1.77986 1.81532 1.84278 1.87056 Alpha virt. eigenvalues -- 1.88346 1.90521 1.93028 1.95508 1.97691 Alpha virt. eigenvalues -- 1.98843 2.04795 2.05477 2.09051 2.12062 Alpha virt. eigenvalues -- 2.13395 2.19627 2.24216 2.27704 2.29922 Alpha virt. eigenvalues -- 2.31077 2.38461 2.38958 2.45200 2.47783 Alpha virt. eigenvalues -- 2.50222 2.57396 2.60741 2.62993 2.65539 Alpha virt. eigenvalues -- 2.69411 2.69700 2.74108 2.79009 2.84671 Alpha virt. eigenvalues -- 2.94046 2.95910 3.01217 3.09137 3.18699 Alpha virt. eigenvalues -- 3.42904 3.86365 3.92541 4.07509 4.10443 Alpha virt. eigenvalues -- 4.14930 4.25648 4.31031 4.41212 4.52682 Alpha virt. eigenvalues -- 4.74852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940705 0.516222 -0.027748 -0.033866 -0.021185 0.489931 2 C 0.516222 5.026259 0.440125 -0.004124 -0.037391 -0.071296 3 C -0.027748 0.440125 5.142854 0.488835 -0.065624 -0.038440 4 C -0.033866 -0.004124 0.488835 4.483531 0.532769 -0.015814 5 C -0.021185 -0.037391 -0.065624 0.532769 4.982040 0.502264 6 C 0.489931 -0.071296 -0.038440 -0.015814 0.502264 5.002330 7 H 0.003507 0.000193 0.006600 -0.036477 0.349949 -0.038615 8 H -0.033799 0.005849 0.000245 0.004238 -0.043818 0.357475 9 C 0.304955 -0.046064 0.008346 0.000132 0.004771 -0.034522 10 O -0.094227 0.001796 0.000966 -0.000011 -0.000052 0.004016 11 O -0.090202 0.004590 -0.000059 -0.000003 0.000369 0.000742 12 H 0.011441 -0.000283 0.000001 0.000001 0.000008 -0.000507 13 H -0.037099 0.351948 -0.038389 0.003044 0.000345 0.005776 14 H 0.003037 -0.031330 0.347218 -0.045860 0.004916 0.000644 15 O 0.000174 0.004592 -0.059672 0.292438 -0.051575 0.002848 16 H -0.000038 0.000577 -0.004413 -0.031333 0.006339 -0.000170 7 8 9 10 11 12 1 C 0.003507 -0.033799 0.304955 -0.094227 -0.090202 0.011441 2 C 0.000193 0.005849 -0.046064 0.001796 0.004590 -0.000283 3 C 0.006600 0.000245 0.008346 0.000966 -0.000059 0.000001 4 C -0.036477 0.004238 0.000132 -0.000011 -0.000003 0.000001 5 C 0.349949 -0.043818 0.004771 -0.000052 0.000369 0.000008 6 C -0.038615 0.357475 -0.034522 0.004016 0.000742 -0.000507 7 H 0.573918 -0.005593 -0.000101 0.000000 -0.000002 0.000000 8 H -0.005593 0.554346 -0.010703 0.000088 0.008665 -0.000277 9 C -0.000101 -0.010703 4.412667 0.572584 0.274757 -0.009315 10 O 0.000000 0.000088 0.572584 8.068289 -0.096127 0.011726 11 O -0.000002 0.008665 0.274757 -0.096127 8.264549 0.219376 12 H 0.000000 -0.000277 -0.009315 0.011726 0.219376 0.357637 13 H 0.000016 -0.000171 -0.009938 0.013335 0.000318 -0.000033 14 H -0.000165 0.000015 -0.000154 0.000000 0.000000 0.000000 15 O -0.001361 -0.000053 0.000000 0.000000 0.000000 0.000000 16 H -0.000311 0.000006 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.037099 0.003037 0.000174 -0.000038 2 C 0.351948 -0.031330 0.004592 0.000577 3 C -0.038389 0.347218 -0.059672 -0.004413 4 C 0.003044 -0.045860 0.292438 -0.031333 5 C 0.000345 0.004916 -0.051575 0.006339 6 C 0.005776 0.000644 0.002848 -0.000170 7 H 0.000016 -0.000165 -0.001361 -0.000311 8 H -0.000171 0.000015 -0.000053 0.000006 9 C -0.009938 -0.000154 0.000000 -0.000001 10 O 0.013335 0.000000 0.000000 0.000000 11 O 0.000318 0.000000 0.000000 0.000000 12 H -0.000033 0.000000 0.000000 0.000000 13 H 0.548181 -0.004982 -0.000047 -0.000010 14 H -0.004982 0.596320 -0.005478 0.007112 15 O -0.000047 -0.005478 8.206843 0.243156 16 H -0.000010 0.007112 0.243156 0.366424 Mulliken atomic charges: 1 1 C 0.068191 2 C -0.161662 3 C -0.200846 4 C 0.362501 5 C -0.164126 6 C -0.166662 7 H 0.148441 8 H 0.163491 9 C 0.532586 10 O -0.482382 11 O -0.586971 12 H 0.410227 13 H 0.167707 14 H 0.128706 15 O -0.631864 16 H 0.412662 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068191 2 C 0.006046 3 C -0.072140 4 C 0.362501 5 C -0.015684 6 C -0.003172 7 H 0.000000 8 H 0.000000 9 C 0.532586 10 O -0.482382 11 O -0.176743 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.219202 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.381985 2 C 0.123320 3 C -0.199845 4 C 0.683065 5 C -0.195038 6 C 0.140255 7 H 0.044477 8 H 0.061117 9 C 1.340363 10 O -0.797950 11 O -0.733766 12 H 0.299244 13 H 0.069880 14 H 0.014640 15 O -0.763433 16 H 0.295659 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.381985 2 C 0.193200 3 C -0.185205 4 C 0.683065 5 C -0.150562 6 C 0.201371 7 H 0.000000 8 H 0.000000 9 C 1.340363 10 O -0.797950 11 O -0.434522 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.467775 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1601.0757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8480 Y= 0.0137 Z= 0.1415 Tot= 1.8535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2806 YY= -53.5657 ZZ= -58.1710 XY= -11.8839 XZ= -0.0159 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3919 YY= 0.1067 ZZ= -4.4986 XY= -11.8839 XZ= -0.0159 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5738 YYY= -1.5587 ZZZ= 0.1665 XYY= -15.4094 XXY= 1.8454 XXZ= 0.5877 XZZ= 5.8557 YZZ= 0.1698 YYZ= 0.2021 XYZ= 0.0101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1237.8381 YYYY= -370.2146 ZZZZ= -53.7062 XXXY= -195.8574 XXXZ= -0.1164 YYYX= -10.5536 YYYZ= 0.0011 ZZZX= -0.0190 ZZZY= -0.0047 XXYY= -305.8604 XXZZ= -258.8785 YYZZ= -79.8843 XXYZ= 0.0114 YYXZ= -0.0147 ZZXY= -0.5224 N-N= 4.867185240886D+02 E-N=-2.132093752694D+03 KE= 4.915692461089D+02 Exact polarizability: 122.640 -0.744 85.930 0.001 0.005 29.454 Approx polarizability: 193.446 6.330 152.689 0.007 0.014 44.939 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026463 -0.000077293 -0.000046616 2 6 -0.000052834 0.000013838 -0.000121326 3 6 0.000039616 0.000059329 -0.000360274 4 6 0.000069761 -0.000023736 0.000358446 5 6 -0.000062801 -0.000021593 -0.000312239 6 6 0.000023971 0.000025318 -0.000143239 7 1 0.000021688 0.000014300 0.000245111 8 1 0.000000608 -0.000000855 0.000212842 9 6 -0.000014183 0.000014572 0.000616588 10 8 0.000003514 0.000009914 -0.000714541 11 8 0.000037342 -0.000015655 -0.000729642 12 1 -0.000040595 -0.000003013 0.000647806 13 1 0.000005785 -0.000004968 0.000211468 14 1 -0.000008180 -0.000014997 0.000239332 15 8 -0.000035346 0.000035493 -0.000758054 16 1 -0.000014808 -0.000010654 0.000654337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758054 RMS 0.000269244 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.8684916658D-04 Isotropic polarizability= 79.35 Bohr**3. 1 2 3 1 0.122658D+03 2 -0.744040D+00 0.859325D+02 3 -0.113858D-02 0.251735D-02 0.294539D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.1517106210D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 4.5529872465D-03 Max difference in off-diagonal hyperpolarizabilities= 6.5391687165D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.698107D+03 K= 2 block: 1 2 1 0.125091D+02 2 -0.929889D+02 0.967968D+01 K= 3 block: 1 2 3 1 -0.100853D-01 2 -0.563235D-02 0.456523D-03 3 -0.124505D+01 -0.115428D+01 -0.234388D-02 Full mass-weighted force constant matrix: Low frequencies --- -2.6936 -0.0008 0.0003 0.0004 8.7185 17.3388 Low frequencies --- 76.9276 110.4183 193.0330 Diagonal vibrational polarizability: 27.1934063 6.4611816 43.4491906 Diagonal vibrational hyperpolarizability: -190.3646998 -9.3464540 0.0382357 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 -- 76.9196 110.4179 193.0322 Red. masses -- 6.9147 6.7344 6.6435 Frc consts -- 0.0241 0.0484 0.1459 IR Inten -- 2.1518 0.0812 3.1608 Raman Activ -- 1.2659 0.2676 0.1017 Depolar (P) -- 0.7500 0.7500 0.6660 Depolar (U) -- 0.8571 0.8571 0.7996 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.25 0.00 0.23 0.00 2 6 0.00 0.00 -0.16 0.00 0.00 0.27 -0.09 0.18 0.00 3 6 0.00 0.00 -0.20 0.00 0.00 0.15 -0.10 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 5 6 0.00 0.00 0.21 0.00 0.00 0.13 0.11 0.04 0.00 6 6 0.00 0.00 0.19 0.00 0.00 0.25 0.09 0.19 0.00 7 1 0.00 0.00 0.36 0.00 0.00 0.07 0.20 -0.01 0.00 8 1 0.00 0.00 0.33 0.00 0.00 0.28 0.18 0.24 0.00 9 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.01 0.03 0.00 10 8 0.00 0.00 0.37 0.00 0.00 -0.22 0.27 -0.14 0.00 11 8 0.00 0.00 -0.39 0.00 0.00 -0.16 -0.29 -0.13 0.00 12 1 0.00 0.00 -0.30 0.00 0.00 -0.40 -0.24 -0.38 0.00 13 1 0.00 0.00 -0.28 0.00 0.00 0.29 -0.19 0.24 0.00 14 1 0.00 0.00 -0.36 0.00 0.00 0.11 -0.20 -0.01 0.00 15 8 0.00 0.00 -0.01 0.00 0.00 -0.36 0.02 -0.23 0.00 16 1 0.00 0.00 -0.16 0.00 0.00 -0.46 -0.13 -0.30 0.00 4 5 6 A A A Frequencies -- 290.2479 351.7090 397.3938 Red. masses -- 5.3002 9.1586 1.1173 Frc consts -- 0.2631 0.6675 0.1040 IR Inten -- 0.1512 2.6898 126.3765 Raman Activ -- 0.6935 4.2255 2.9996 Depolar (P) -- 0.7500 0.3259 0.7500 Depolar (U) -- 0.8571 0.4916 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.35 0.08 0.02 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.09 -0.10 -0.05 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.25 -0.16 -0.05 0.00 0.00 0.00 0.02 4 6 0.00 0.00 -0.17 -0.29 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.26 -0.15 0.08 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.10 -0.10 0.09 0.00 0.00 0.00 0.03 7 1 0.00 0.00 -0.38 -0.05 0.02 0.00 0.00 0.00 0.04 8 1 0.00 0.00 0.13 -0.21 0.02 0.00 0.00 0.00 0.09 9 6 0.00 0.00 0.13 0.24 -0.02 0.00 0.00 0.00 0.00 10 8 0.00 0.00 -0.09 0.35 -0.07 0.00 0.00 0.00 0.00 11 8 0.00 0.00 -0.06 0.37 0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.40 0.34 0.22 0.00 0.00 0.00 0.02 13 1 0.00 0.00 0.09 -0.23 0.03 0.00 0.00 0.00 -0.06 14 1 0.00 0.00 -0.41 -0.07 0.01 0.00 0.00 0.00 -0.02 15 8 0.00 0.00 0.20 -0.32 -0.04 0.00 0.00 0.00 -0.08 16 1 0.00 0.00 0.37 -0.35 -0.05 0.00 0.00 0.00 0.99 7 8 9 A A A Frequencies -- 400.6664 425.0604 509.5903 Red. masses -- 4.9178 3.0335 2.6240 Frc consts -- 0.4651 0.3229 0.4015 IR Inten -- 8.8635 0.9538 19.4543 Raman Activ -- 0.2275 0.1903 1.3026 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 0.16 2 6 0.06 0.03 0.00 0.00 0.00 0.21 0.00 0.00 -0.15 3 6 0.03 0.23 0.00 0.00 0.00 -0.21 0.00 0.00 0.03 4 6 0.02 0.21 0.00 0.00 0.00 0.01 0.00 0.00 0.25 5 6 -0.02 0.20 0.00 0.00 0.00 0.22 0.00 0.00 0.01 6 6 -0.06 0.01 0.00 0.00 0.00 -0.22 0.00 0.00 -0.12 7 1 -0.17 0.29 0.00 0.00 0.00 0.40 0.00 0.00 -0.33 8 1 -0.15 -0.04 0.00 0.00 0.00 -0.48 0.00 0.00 -0.46 9 6 -0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.11 10 8 -0.15 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 11 8 0.13 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.10 0.11 0.00 0.00 0.00 -0.08 0.00 0.00 -0.43 13 1 0.18 -0.04 0.00 0.00 0.00 0.44 0.00 0.00 -0.50 14 1 0.13 0.29 0.00 0.00 0.00 -0.43 0.00 0.00 -0.31 15 8 0.05 -0.31 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 16 1 -0.39 -0.50 0.00 0.00 0.00 0.21 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 510.9434 599.5895 607.1873 Red. masses -- 5.5462 5.7668 1.2471 Frc consts -- 0.8531 1.2215 0.2709 IR Inten -- 5.5086 61.2324 54.4591 Raman Activ -- 0.7756 0.5172 8.0902 Depolar (P) -- 0.4408 0.6261 0.7500 Depolar (U) -- 0.6118 0.7701 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.18 0.00 0.21 0.03 0.00 0.00 0.00 -0.07 2 6 0.10 -0.22 0.00 0.12 -0.06 0.00 0.00 0.00 -0.03 3 6 0.08 0.04 0.00 0.09 -0.11 0.00 0.00 0.00 0.03 4 6 -0.03 0.11 0.00 -0.14 -0.02 0.00 0.00 0.00 -0.07 5 6 -0.08 0.07 0.00 0.11 0.12 0.00 0.00 0.00 0.02 6 6 -0.06 -0.19 0.00 0.13 0.14 0.00 0.00 0.00 -0.02 7 1 -0.23 0.16 0.00 0.32 0.00 0.00 0.00 0.00 0.19 8 1 -0.25 -0.30 0.00 0.05 0.10 0.00 0.00 0.00 0.10 9 6 0.07 0.20 0.00 0.14 -0.02 0.00 0.00 0.00 0.07 10 8 0.21 0.15 0.00 -0.21 0.18 0.00 0.00 0.00 0.00 11 8 -0.24 0.12 0.00 -0.07 -0.20 0.00 0.00 0.00 0.05 12 1 -0.17 -0.27 0.00 0.02 -0.65 0.00 0.00 0.00 -0.94 13 1 0.22 -0.30 0.00 0.00 0.01 0.00 0.00 0.00 0.09 14 1 0.28 0.15 0.00 0.23 -0.02 0.00 0.00 0.00 0.22 15 8 -0.04 -0.09 0.00 -0.24 -0.01 0.00 0.00 0.00 0.01 16 1 -0.22 -0.17 0.00 -0.19 0.02 0.00 0.00 0.00 0.01 13 14 15 A A A Frequencies -- 651.2534 708.9231 737.2112 Red. masses -- 7.0824 3.2439 4.3382 Frc consts -- 1.7698 0.9606 1.3891 IR Inten -- 0.9667 35.4847 8.7343 Raman Activ -- 6.6516 0.4151 3.3519 Depolar (P) -- 0.7448 0.7500 0.2004 Depolar (U) -- 0.8537 0.8571 0.3338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 2 6 0.30 0.22 0.00 0.00 0.00 0.15 -0.14 0.01 0.00 3 6 0.30 -0.17 0.00 0.00 0.00 -0.11 -0.14 0.05 0.00 4 6 0.01 -0.10 0.00 0.00 0.00 0.22 0.07 0.00 0.00 5 6 -0.29 -0.19 0.00 0.00 0.00 -0.12 -0.13 -0.07 0.00 6 6 -0.31 0.20 0.00 0.00 0.00 0.16 -0.14 -0.01 0.00 7 1 -0.21 -0.23 0.00 0.00 0.00 -0.49 -0.27 0.01 0.00 8 1 -0.24 0.24 0.00 0.00 0.00 0.11 -0.18 -0.04 0.00 9 6 0.01 0.01 0.00 0.00 0.00 -0.20 0.21 0.05 0.00 10 8 0.01 0.02 0.00 0.00 0.00 0.07 0.00 0.21 0.00 11 8 -0.02 0.04 0.00 0.00 0.00 0.08 0.06 -0.21 0.00 12 1 -0.01 0.01 0.00 0.00 0.00 -0.54 0.15 -0.69 0.00 13 1 0.24 0.25 0.00 0.00 0.00 0.11 -0.21 0.05 0.00 14 1 0.20 -0.23 0.00 0.00 0.00 -0.50 -0.26 -0.02 0.00 15 8 0.00 -0.10 0.00 0.00 0.00 -0.02 0.19 0.01 0.00 16 1 -0.07 -0.14 0.00 0.00 0.00 -0.03 0.16 -0.01 0.00 16 17 18 A A A Frequencies -- 774.7829 823.9306 854.3726 Red. masses -- 4.7899 1.3209 6.1587 Frc consts -- 1.6941 0.5283 2.6487 IR Inten -- 64.8518 3.6719 15.0854 Raman Activ -- 0.2783 5.6474 32.1148 Depolar (P) -- 0.7500 0.7500 0.1013 Depolar (U) -- 0.8571 0.8571 0.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.23 0.00 0.00 -0.05 -0.11 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.06 0.11 0.31 0.00 3 6 0.00 0.00 -0.13 0.00 0.00 0.12 0.01 0.27 0.00 4 6 0.00 0.00 0.23 0.00 0.00 -0.03 0.01 0.00 0.00 5 6 0.00 0.00 -0.10 0.00 0.00 -0.05 0.02 -0.27 0.00 6 6 0.00 0.00 0.02 0.00 0.00 -0.04 0.13 -0.31 0.00 7 1 0.00 0.00 0.03 0.00 0.00 0.38 -0.13 -0.20 0.00 8 1 0.00 0.00 0.46 0.00 0.00 0.29 0.39 -0.16 0.00 9 6 0.00 0.00 0.42 0.00 0.00 0.05 0.04 0.04 0.00 10 8 0.00 0.00 -0.12 0.00 0.00 -0.01 0.02 0.07 0.00 11 8 0.00 0.00 -0.11 0.00 0.00 -0.01 0.04 -0.08 0.00 12 1 0.00 0.00 0.33 0.00 0.00 0.02 0.06 -0.22 0.00 13 1 0.00 0.00 0.54 0.00 0.00 -0.33 0.39 0.16 0.00 14 1 0.00 0.00 0.22 0.00 0.00 -0.79 -0.12 0.20 0.00 15 8 0.00 0.00 -0.04 0.00 0.00 0.01 -0.24 0.00 0.00 16 1 0.00 0.00 -0.04 0.00 0.00 -0.06 -0.19 0.02 0.00 19 20 21 A A A Frequencies -- 857.0858 972.9786 977.4619 Red. masses -- 1.7127 1.3251 1.3022 Frc consts -- 0.7413 0.7391 0.7330 IR Inten -- 21.5530 0.5442 0.2598 Raman Activ -- 0.9120 0.3469 2.2445 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 0.05 2 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.07 3 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.03 4 6 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 0.07 6 6 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.11 7 1 0.00 0.00 0.78 0.00 0.00 -0.31 0.00 0.00 -0.45 8 1 0.00 0.00 0.46 0.00 0.00 0.43 0.00 0.00 0.70 9 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.04 10 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 11 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.04 0.00 0.00 -0.75 0.00 0.00 0.48 14 1 0.00 0.00 0.34 0.00 0.00 0.35 0.00 0.00 -0.22 15 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1031.3047 1118.3747 1137.2887 Red. masses -- 2.8452 3.5401 1.4876 Frc consts -- 1.7830 2.6088 1.1337 IR Inten -- 2.7644 164.6452 2.3709 Raman Activ -- 0.2151 1.7164 1.6510 Depolar (P) -- 0.3277 0.7426 0.2681 Depolar (U) -- 0.4936 0.8523 0.4228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.23 -0.05 0.00 -0.10 -0.05 0.00 2 6 0.02 0.18 0.00 0.05 0.10 0.00 0.05 0.02 0.00 3 6 0.04 -0.22 0.00 -0.13 0.08 0.00 -0.03 0.01 0.00 4 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 5 6 0.02 0.21 0.00 -0.02 -0.01 0.00 0.08 0.07 0.00 6 6 0.03 -0.19 0.00 -0.02 -0.02 0.00 -0.07 0.03 0.00 7 1 -0.33 0.42 0.00 0.08 -0.07 0.00 0.51 -0.16 0.00 8 1 -0.20 -0.33 0.00 -0.48 -0.31 0.00 -0.35 -0.12 0.00 9 6 -0.01 0.02 0.00 0.16 -0.16 0.00 -0.03 0.04 0.00 10 8 0.01 0.02 0.00 -0.08 -0.08 0.00 0.03 0.03 0.00 11 8 0.02 -0.03 0.00 -0.09 0.21 0.00 0.02 -0.04 0.00 12 1 0.01 -0.01 0.00 0.00 -0.31 0.00 0.01 0.01 0.00 13 1 -0.25 0.34 0.00 0.02 0.13 0.00 0.55 -0.26 0.00 14 1 -0.26 -0.40 0.00 -0.54 -0.15 0.00 -0.32 -0.15 0.00 15 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 16 1 0.02 0.00 0.00 0.15 0.06 0.00 0.19 0.08 0.00 25 26 27 A A A Frequencies -- 1192.5763 1210.0825 1228.1785 Red. masses -- 1.2680 1.3271 1.5744 Frc consts -- 1.0625 1.1449 1.3992 IR Inten -- 287.9088 131.8741 73.7723 Raman Activ -- 29.2284 9.8602 24.4911 Depolar (P) -- 0.1549 0.5561 0.3686 Depolar (U) -- 0.2682 0.7148 0.5386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.00 -0.03 -0.02 0.00 -0.14 -0.02 0.00 2 6 0.01 -0.03 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 3 6 -0.01 -0.02 0.00 0.04 0.05 0.00 0.05 -0.04 0.00 4 6 0.04 -0.02 0.00 0.03 -0.10 0.00 -0.02 0.04 0.00 5 6 -0.02 0.04 0.00 0.00 0.05 0.00 0.05 0.01 0.00 6 6 0.03 0.05 0.00 -0.01 0.01 0.00 -0.03 -0.02 0.00 7 1 -0.43 0.27 0.00 -0.08 0.10 0.00 0.44 -0.21 0.00 8 1 0.44 0.30 0.00 -0.17 -0.08 0.00 0.04 0.03 0.00 9 6 0.04 -0.03 0.00 0.01 0.00 0.00 0.05 -0.03 0.00 10 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 11 8 0.00 0.06 0.00 0.00 0.01 0.00 0.02 0.09 0.00 12 1 0.08 -0.36 0.00 0.02 -0.09 0.00 0.15 -0.69 0.00 13 1 0.39 -0.25 0.00 -0.18 0.09 0.00 -0.21 0.11 0.00 14 1 -0.22 -0.15 0.00 0.44 0.30 0.00 0.27 0.08 0.00 15 8 -0.03 -0.01 0.00 -0.05 -0.06 0.00 0.02 0.02 0.00 16 1 0.15 0.07 0.00 0.72 0.28 0.00 -0.27 -0.11 0.00 28 29 30 A A A Frequencies -- 1319.0163 1348.1808 1393.9071 Red. masses -- 3.6399 1.5717 3.3545 Frc consts -- 3.7312 1.6831 3.8401 IR Inten -- 109.9327 3.8746 29.8288 Raman Activ -- 6.4804 0.8230 2.6007 Depolar (P) -- 0.0982 0.1794 0.4016 Depolar (U) -- 0.1788 0.3042 0.5730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 0.18 0.00 0.02 0.16 0.00 2 6 -0.06 -0.10 0.00 -0.02 -0.02 0.00 0.20 -0.10 0.00 3 6 0.10 0.03 0.00 -0.05 -0.06 0.00 -0.15 -0.07 0.00 4 6 0.37 0.06 0.00 0.02 0.00 0.00 -0.02 0.21 0.00 5 6 0.10 -0.04 0.00 0.07 -0.06 0.00 0.11 -0.05 0.00 6 6 -0.09 0.07 0.00 0.00 -0.01 0.00 -0.18 -0.12 0.00 7 1 -0.10 0.09 0.00 -0.33 0.16 0.00 0.12 -0.06 0.00 8 1 -0.33 -0.06 0.00 -0.51 -0.33 0.00 0.35 0.20 0.00 9 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 10 8 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 11 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 12 1 0.00 0.01 0.00 0.04 -0.13 0.00 0.02 -0.07 0.00 13 1 -0.49 0.13 0.00 0.40 -0.26 0.00 -0.26 0.16 0.00 14 1 -0.46 -0.33 0.00 0.36 0.17 0.00 -0.08 -0.01 0.00 15 8 -0.20 0.00 0.00 -0.01 0.02 0.00 -0.02 -0.05 0.00 16 1 -0.25 -0.02 0.00 -0.18 -0.06 0.00 0.66 0.26 0.00 31 32 33 A A A Frequencies -- 1397.0017 1484.8150 1565.5994 Red. masses -- 2.8183 2.9315 2.8186 Frc consts -- 3.2407 3.8079 4.0705 IR Inten -- 160.6979 58.8018 25.1431 Raman Activ -- 21.7596 1.8038 7.6254 Depolar (P) -- 0.3251 0.4750 0.5256 Depolar (U) -- 0.4906 0.6441 0.6891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.00 -0.01 -0.18 0.00 0.18 -0.03 0.00 2 6 -0.04 0.03 0.00 0.14 0.05 0.00 -0.10 0.12 0.00 3 6 -0.01 -0.05 0.00 -0.16 0.01 0.00 -0.11 -0.11 0.00 4 6 0.03 0.02 0.00 -0.02 -0.13 0.00 0.20 -0.01 0.00 5 6 0.05 0.02 0.00 0.21 -0.02 0.00 -0.07 0.09 0.00 6 6 -0.05 -0.03 0.00 -0.12 0.08 0.00 -0.11 -0.09 0.00 7 1 0.11 -0.01 0.00 -0.43 0.36 0.00 0.36 -0.13 0.00 8 1 0.17 0.11 0.00 0.03 0.20 0.00 0.41 0.22 0.00 9 6 0.26 -0.21 0.00 -0.04 0.01 0.00 -0.05 0.04 0.00 10 8 0.00 0.09 0.00 0.02 0.02 0.00 -0.01 -0.02 0.00 11 8 -0.10 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 -0.22 0.81 0.00 0.00 -0.01 0.00 0.01 -0.05 0.00 13 1 0.12 -0.07 0.00 -0.20 0.27 0.00 0.42 -0.16 0.00 14 1 0.24 0.09 0.00 0.29 0.30 0.00 0.45 0.21 0.00 15 8 -0.01 0.00 0.00 0.02 0.06 0.00 -0.05 0.01 0.00 16 1 -0.05 -0.02 0.00 -0.41 -0.15 0.00 -0.15 -0.04 0.00 34 35 36 A A A Frequencies -- 1643.6526 1671.2773 1815.7572 Red. masses -- 6.0021 5.8599 9.6157 Frc consts -- 9.5538 9.6435 18.6787 IR Inten -- 16.5678 178.8744 325.8467 Raman Activ -- 3.6076 114.2227 81.8104 Depolar (P) -- 0.7393 0.4766 0.2736 Depolar (U) -- 0.8501 0.6455 0.4296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.29 0.00 -0.18 0.06 0.00 -0.07 -0.09 0.00 2 6 -0.04 0.16 0.00 0.31 -0.11 0.00 -0.02 0.04 0.00 3 6 -0.12 -0.21 0.00 -0.27 -0.03 0.00 0.02 -0.01 0.00 4 6 0.02 0.39 0.00 0.21 -0.10 0.00 -0.03 0.02 0.00 5 6 -0.02 -0.19 0.00 -0.30 0.11 0.00 0.04 -0.02 0.00 6 6 0.19 0.21 0.00 0.25 0.04 0.00 -0.02 0.02 0.00 7 1 -0.17 -0.14 0.00 0.30 -0.23 0.00 -0.04 0.02 0.00 8 1 -0.38 -0.13 0.00 -0.20 -0.24 0.00 -0.02 0.03 0.00 9 6 -0.04 -0.01 0.00 0.04 0.02 0.00 0.42 0.57 0.00 10 8 0.03 0.03 0.00 -0.01 -0.01 0.00 -0.23 -0.36 0.00 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.07 0.00 12 1 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.11 0.51 0.00 13 1 0.19 0.04 0.00 -0.32 0.25 0.00 0.07 0.01 0.00 14 1 0.26 0.00 0.00 0.21 0.27 0.00 0.03 0.00 0.00 15 8 -0.02 -0.06 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 16 1 0.45 0.17 0.00 -0.19 -0.07 0.00 0.02 0.00 0.00 37 38 39 A A A Frequencies -- 3174.0192 3216.2837 3227.6230 Red. masses -- 1.0900 1.0890 1.0921 Frc consts -- 6.4698 6.6375 6.7030 IR Inten -- 17.4150 3.8542 1.8319 Raman Activ -- 97.5013 73.4257 65.5394 Depolar (P) -- 0.3272 0.5122 0.2501 Depolar (U) -- 0.4931 0.6774 0.4002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 -0.04 0.07 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.45 0.79 0.00 -0.01 -0.01 0.00 8 1 0.01 -0.01 0.00 0.21 -0.35 0.00 -0.04 0.07 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.12 0.00 0.02 0.04 0.00 0.48 0.86 0.00 14 1 0.51 -0.85 0.00 -0.01 0.01 0.00 -0.07 0.11 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3234.4871 3701.7445 3746.2988 Red. masses -- 1.0940 1.0642 1.0659 Frc consts -- 6.7433 8.5916 8.8142 IR Inten -- 2.6283 74.4872 55.7965 Raman Activ -- 113.5747 156.0268 150.4513 Depolar (P) -- 0.1791 0.3135 0.2860 Depolar (U) -- 0.3038 0.4774 0.4447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.21 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.47 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.98 0.17 0.00 -0.01 0.00 0.00 13 1 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 -0.91 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 138.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 469.534712290.598322760.13303 X 0.99992 -0.01275 0.00001 Y 0.01275 0.99992 -0.00004 Z -0.00001 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18447 0.03781 0.03138 Rotational constants (GHZ): 3.84368 0.78789 0.65386 Zero-point vibrational energy 315145.6 (Joules/Mol) 75.32160 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.67 158.87 277.73 417.60 506.03 (Kelvin) 571.76 576.47 611.57 733.19 735.13 862.67 873.61 937.01 1019.98 1060.68 1114.74 1185.45 1229.25 1233.15 1399.90 1406.35 1483.82 1609.09 1636.30 1715.85 1741.04 1767.07 1897.77 1939.73 2005.52 2009.97 2136.32 2252.55 2364.85 2404.59 2612.47 4566.70 4627.51 4643.82 4653.70 5325.98 5390.08 Zero-point correction= 0.120033 (Hartree/Particle) Thermal correction to Energy= 0.128263 Thermal correction to Enthalpy= 0.129207 Thermal correction to Gibbs Free Energy= 0.086685 Sum of electronic and zero-point Energies= -495.920481 Sum of electronic and thermal Energies= -495.912251 Sum of electronic and thermal Enthalpies= -495.911307 Sum of electronic and thermal Free Energies= -495.953828 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.486 31.766 89.495 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.679 Rotational 0.889 2.981 29.475 Vibrational 78.709 25.804 19.341 Vibration 1 0.599 1.965 3.968 Vibration 2 0.606 1.941 3.262 Vibration 3 0.635 1.850 2.199 Vibration 4 0.686 1.692 1.473 Vibration 5 0.728 1.572 1.159 Vibration 6 0.764 1.476 0.972 Vibration 7 0.766 1.469 0.960 Vibration 8 0.787 1.416 0.875 Vibration 9 0.865 1.229 0.635 Vibration 10 0.866 1.226 0.631 Vibration 11 0.958 1.033 0.450 Vibration 12 0.966 1.017 0.437 Q Log10(Q) Ln(Q) Total Bot 0.134151D-39 -39.872407 -91.809609 Total V=0 0.218096D+16 15.338647 35.318541 Vib (Bot) 0.341232D-53 -53.466950 -123.112201 Vib (Bot) 1 0.267864D+01 0.427914 0.985309 Vib (Bot) 2 0.185471D+01 0.268277 0.617730 Vib (Bot) 3 0.103567D+01 0.015222 0.035051 Vib (Bot) 4 0.658773D+00 -0.181264 -0.417376 Vib (Bot) 5 0.523997D+00 -0.280671 -0.646269 Vib (Bot) 6 0.449367D+00 -0.347399 -0.799915 Vib (Bot) 7 0.444633D+00 -0.351999 -0.810507 Vib (Bot) 8 0.411490D+00 -0.385641 -0.887970 Vib (Bot) 9 0.319765D+00 -0.495169 -1.140170 Vib (Bot) 10 0.318529D+00 -0.496851 -1.144043 Vib (Bot) 11 0.249142D+00 -0.603553 -1.389733 Vib (Bot) 12 0.244101D+00 -0.612431 -1.410174 Vib (V=0) 0.554759D+02 1.744104 4.015948 Vib (V=0) 1 0.322491D+01 0.508517 1.170904 Vib (V=0) 2 0.242093D+01 0.383982 0.884150 Vib (V=0) 3 0.165005D+01 0.217497 0.500806 Vib (V=0) 4 0.132703D+01 0.122881 0.282945 Vib (V=0) 5 0.122427D+01 0.087879 0.202348 Vib (V=0) 6 0.117226D+01 0.069023 0.158932 Vib (V=0) 7 0.116910D+01 0.067853 0.156236 Vib (V=0) 8 0.114755D+01 0.059773 0.137631 Vib (V=0) 9 0.109351D+01 0.038821 0.089389 Vib (V=0) 10 0.109284D+01 0.038557 0.088781 Vib (V=0) 11 0.105863D+01 0.024746 0.056979 Vib (V=0) 12 0.105640D+01 0.023830 0.054871 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637417D+08 7.804423 17.970349 Rotational 0.616765D+06 5.790120 13.332243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079843 0.000017665 -0.000005774 2 6 0.000039225 0.000038053 -0.000000970 3 6 0.000028986 -0.000064643 0.000000498 4 6 -0.000057426 -0.000047899 -0.000000162 5 6 0.000014921 0.000064179 0.000000222 6 6 0.000009452 -0.000033691 -0.000000892 7 1 0.000001029 -0.000026556 0.000000073 8 1 -0.000000312 -0.000000067 -0.000000093 9 6 0.000020961 0.000004390 0.000022147 10 8 0.000006056 -0.000007075 -0.000008579 11 8 -0.000032849 -0.000023476 -0.000006643 12 1 0.000018705 0.000036075 -0.000000044 13 1 -0.000007613 -0.000001675 -0.000000045 14 1 -0.000009029 0.000014803 0.000000154 15 8 0.000048936 0.000011762 0.000000638 16 1 -0.000001198 0.000018155 -0.000000531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079843 RMS 0.000026714 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000080( 1) 0.000018( 17) -0.000006( 33) 2 C 0.000039( 2) 0.000038( 18) -0.000001( 34) 3 C 0.000029( 3) -0.000065( 19) 0.000000( 35) 4 C -0.000057( 4) -0.000048( 20) 0.000000( 36) 5 C 0.000015( 5) 0.000064( 21) 0.000000( 37) 6 C 0.000009( 6) -0.000034( 22) -0.000001( 38) 7 H 0.000001( 7) -0.000027( 23) 0.000000( 39) 8 H 0.000000( 8) 0.000000( 24) 0.000000( 40) 9 C 0.000021( 9) 0.000004( 25) 0.000022( 41) 10 O 0.000006( 10) -0.000007( 26) -0.000009( 42) 11 O -0.000033( 11) -0.000023( 27) -0.000007( 43) 12 H 0.000019( 12) 0.000036( 28) 0.000000( 44) 13 H -0.000008( 13) -0.000002( 29) 0.000000( 45) 14 H -0.000009( 14) 0.000015( 30) 0.000000( 46) 15 O 0.000049( 15) 0.000012( 31) 0.000001( 47) 16 H -0.000001( 16) 0.000018( 32) -0.000001( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000079843 RMS 0.000026714 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 --- 0.00181 0.00310 0.00884 0.00892 0.01596 Eigenvalues --- 0.01670 0.02199 0.02622 0.03403 0.03990 Eigenvalues --- 0.04922 0.05297 0.05719 0.06482 0.07683 Eigenvalues --- 0.07800 0.09368 0.09957 0.10956 0.14380 Eigenvalues --- 0.18278 0.19473 0.19697 0.25973 0.27905 Eigenvalues --- 0.30241 0.31386 0.44005 0.48068 0.61471 Eigenvalues --- 0.69279 0.73456 0.85309 0.89567 0.94252 Eigenvalues --- 1.02117 1.04868 1.11869 1.15976 1.27255 Eigenvalues --- 1.29912 1.64354 Angle between quadratic step and forces= 71.33 degrees. Linear search not attempted -- first point. TrRot= 0.000010 0.000001 0.000006 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.61794 -0.00008 0.00000 -0.00029 -0.00028 -0.61821 Y1 -1.11006 0.00002 0.00000 0.00017 0.00017 -1.10989 Z1 -0.00007 -0.00001 0.00000 0.00006 0.00006 0.00000 X2 2.03030 0.00004 0.00000 -0.00016 -0.00015 2.03015 Y2 -1.11033 0.00004 0.00000 0.00005 0.00005 -1.11027 Z2 0.00007 0.00000 0.00000 0.00003 0.00004 0.00010 X3 3.36717 0.00003 0.00000 -0.00002 -0.00001 3.36716 Y3 1.14860 -0.00006 0.00000 -0.00017 -0.00017 1.14843 Z3 0.00012 0.00000 0.00000 0.00000 0.00001 0.00013 X4 2.05628 -0.00006 0.00000 -0.00005 -0.00004 2.05624 Y4 3.45048 -0.00005 0.00000 -0.00011 -0.00011 3.45038 Z4 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00005 X5 -0.59217 0.00001 0.00000 0.00001 0.00002 -0.59215 Y5 3.47408 0.00006 0.00000 0.00017 0.00017 3.47425 Z5 -0.00007 0.00000 0.00000 0.00001 0.00002 -0.00006 X6 -1.91249 0.00001 0.00000 -0.00013 -0.00012 -1.91261 Y6 1.20766 -0.00003 0.00000 0.00014 0.00014 1.20780 Z6 -0.00013 0.00000 0.00000 0.00004 0.00005 -0.00008 X7 -1.56616 0.00000 0.00000 -0.00006 -0.00005 -1.56621 Y7 5.27870 -0.00003 0.00000 0.00005 0.00005 5.27875 Z7 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 X8 -3.96160 0.00000 0.00000 -0.00014 -0.00013 -3.96172 Y8 1.22032 0.00000 0.00000 0.00024 0.00024 1.22056 Z8 -0.00023 0.00000 0.00000 0.00006 0.00006 -0.00017 X9 -1.93691 0.00002 0.00000 0.00005 0.00006 -1.93685 Y9 -3.57493 0.00000 0.00000 0.00005 0.00005 -3.57488 Z9 -0.00013 0.00002 0.00000 0.00010 0.00010 -0.00003 X10 -0.90646 0.00001 0.00000 0.00033 0.00034 -0.90612 Y10 -5.63008 -0.00001 0.00000 0.00017 0.00017 -5.62991 Z10 0.00008 -0.00001 0.00000 -0.00005 -0.00004 0.00004 X11 -4.49876 -0.00003 0.00000 -0.00002 0.00000 -4.49876 Y11 -3.34944 -0.00002 0.00000 -0.00028 -0.00028 -3.34972 Z11 -0.00008 -0.00001 0.00000 -0.00006 -0.00006 -0.00014 X12 -5.14117 0.00002 0.00000 0.00033 0.00034 -5.14083 Y12 -5.07598 0.00004 0.00000 -0.00032 -0.00032 -5.07630 Z12 0.00001 0.00000 0.00000 -0.00016 -0.00015 -0.00014 X13 3.01330 -0.00001 0.00000 -0.00045 -0.00044 3.01286 Y13 -2.90972 0.00000 0.00000 -0.00010 -0.00010 -2.90982 Z13 0.00012 0.00000 0.00000 0.00004 0.00005 0.00017 X14 5.42402 -0.00001 0.00000 -0.00005 -0.00004 5.42398 Y14 1.13592 0.00001 0.00000 0.00007 0.00007 1.13600 Z14 0.00022 0.00000 0.00000 -0.00001 0.00000 0.00022 X15 3.25497 0.00005 0.00000 0.00024 0.00025 3.25522 Y15 5.72738 0.00001 0.00000 -0.00013 -0.00013 5.72725 Z15 0.00010 0.00000 0.00000 -0.00003 -0.00002 0.00007 X16 5.06818 0.00000 0.00000 0.00024 0.00025 5.06843 Y16 5.45492 0.00002 0.00000 -0.00002 -0.00002 5.45489 Z16 0.00028 0.00000 0.00000 -0.00013 -0.00013 0.00015 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-3.220703D-08 Optimization completed. -- Stationary point found. 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01,0.00000047,0.,0.,0.00000831,0.,0.,0.00000054,0.00000001,0.00000002, 0.00005168,0.00000002,-0.00000016,0.00049981,-0.00004897,0.00000587,-0 .00526410,0.00004871,-0.00000726,0.00564973||0.00007984,-0.00001767,0. 00000577,-0.00003923,-0.00003805,0.00000097,-0.00002899,0.00006464,-0. 00000050,0.00005743,0.00004790,0.00000016,-0.00001492,-0.00006418,-0.0 0000022,-0.00000945,0.00003369,0.00000089,-0.00000103,0.00002656,-0.00 000007,0.00000031,0.00000007,0.00000009,-0.00002096,-0.00000439,-0.000 02215,-0.00000606,0.00000708,0.00000858,0.00003285,0.00002348,0.000006 64,-0.00001870,-0.00003608,0.00000004,0.00000761,0.00000168,0.00000005 ,0.00000903,-0.00001480,-0.00000015,-0.00004894,-0.00001176,-0.0000006 4,0.00000120,-0.00001815,0.00000053|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 1 hours 25 minutes 8.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 18 09:56:27 2010.