Entering Gaussian System, Link 0=g03 Input=c00011.gjf Output=c00011.log Initial command: l1.exe .\gxx.inp c00011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3312. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------- m-Aminobenzoic acid ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.01449 -0.59896 0.01102 C 1.41498 -0.60974 0.03832 C 2.09887 0.60327 0.02137 C 1.40596 1.81155 -0.02188 C 0.0001 1.83143 -0.04953 C -0.6887 0.60952 -0.0319 C -0.68996 -1.90787 0.03323 O -0.14621 -2.99407 0.06845 O -2.04527 -1.78965 0.01092 H -2.38378 -2.70376 0.02609 H 3.18521 0.61357 0.04385 H 1.93661 -1.55927 0.07324 H 1.95274 2.75195 -0.03959 H -1.77364 0.59872 -0.05605 N -0.69484 3.03924 -0.15282 H -0.20388 3.84814 0.20727 H -1.6519 3.01048 0.17622 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 0.014487 -0.598959 0.011021 2 6 0 1.414980 -0.609738 0.038323 3 6 0 2.098867 0.603273 0.021366 4 6 0 1.405963 1.811554 -0.021883 5 6 0 0.000095 1.831434 -0.049534 6 6 0 -0.688700 0.609519 -0.031905 7 6 0 -0.689964 -1.907873 0.033235 8 8 0 -0.146215 -2.994067 0.068449 9 8 0 -2.045270 -1.789652 0.010921 10 1 0 -2.383778 -2.703765 0.026091 11 1 0 3.185212 0.613567 0.043850 12 1 0 1.936609 -1.559271 0.073242 13 1 0 1.952742 2.751951 -0.039593 14 1 0 -1.773644 0.598721 -0.056046 15 7 0 -0.694835 3.039236 -0.152820 16 1 0 -0.203882 3.848144 0.207274 17 1 0 -1.651905 3.010481 0.176225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400800 0.000000 3 C 2.406265 1.392618 0.000000 4 C 2.783498 2.422058 1.393532 0.000000 5 C 2.431190 2.822931 2.432745 1.406280 0.000000 6 C 1.398833 2.432485 2.788083 2.415078 1.402793 7 C 1.486607 2.473048 3.752809 4.269670 3.803347 8 O 2.401180 2.850134 4.240692 5.050883 4.829161 9 O 2.379149 3.655992 4.785402 4.988063 4.159260 10 H 3.190942 4.337702 5.570515 5.895129 5.124120 11 H 3.394819 2.151797 1.086627 2.145979 3.411289 12 H 2.149564 1.083942 2.169243 3.413663 3.906666 13 H 3.871433 3.405321 2.154504 1.087946 2.158768 14 H 2.153218 3.411246 3.873287 3.403238 2.160041 15 N 3.710316 4.219344 3.710664 2.436739 1.397277 16 H 4.456784 4.745732 3.983265 2.606110 2.043202 17 H 3.978972 4.746660 4.459475 3.290475 2.042112 6 7 8 9 10 6 C 0.000000 7 C 2.518234 0.000000 8 O 3.645572 1.215204 0.000000 9 O 2.756472 1.360636 2.249520 0.000000 10 H 3.722164 1.871498 2.256714 0.974895 0.000000 11 H 3.874655 4.623285 4.910605 5.756257 6.482180 12 H 3.406897 2.649907 2.529194 3.989026 4.469658 13 H 3.401072 5.357533 6.118335 6.050852 6.969545 14 H 1.085267 2.732278 3.946156 2.404701 3.359378 15 N 2.432732 4.950609 6.062235 5.016836 5.988873 16 H 3.283435 5.779126 6.843862 5.934139 6.907407 17 H 2.595323 5.013580 6.191391 4.819060 5.762880 11 12 13 14 15 11 H 0.000000 12 H 2.506212 0.000000 13 H 2.469541 4.312729 0.000000 14 H 4.959885 4.294138 4.303792 0.000000 15 N 4.580100 5.303006 2.665524 2.670077 0.000000 16 H 4.687767 5.817199 2.431791 3.618320 1.012439 17 H 5.400039 5.811254 3.620344 2.425976 1.012462 16 17 16 H 0.000000 17 H 1.673144 0.000000 Stoichiometry C7H7NO2 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 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 0.574041 0.171912 -0.002431 2 6 0 0.215644 1.526073 0.004086 3 6 0 -1.134868 1.865931 0.003911 4 6 0 -2.118256 0.878592 -0.002462 5 6 0 -1.767225 -0.483156 -0.009047 6 6 0 -0.406820 -0.825389 -0.008325 7 6 0 2.022561 -0.162420 0.001181 8 8 0 2.927389 0.648749 0.004406 9 8 0 2.265508 -1.501191 0.001362 10 1 0 3.236648 -1.586673 0.001291 11 1 0 -1.430842 2.911450 0.010684 12 1 0 0.994496 2.279916 0.010360 13 1 0 -3.169706 1.157979 -0.007403 14 1 0 -0.110758 -1.869457 -0.016786 15 7 0 -2.750664 -1.473521 -0.075416 16 1 0 -3.653985 -1.205810 0.295227 17 1 0 -2.464837 -2.382473 0.266912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6263095 0.9522174 0.6992854 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.084781138922 0.324867446876 -0.004594525718 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 1.084781138922 0.324867446876 -0.004594525718 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 1.084781138922 0.324867446876 -0.004594525718 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.084781138922 0.324867446876 -0.004594525718 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.407507347070 2.883859357772 0.007721180077 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 0.407507347070 2.883859357772 0.007721180077 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 0.407507347070 2.883859357772 0.007721180077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.407507347070 2.883859357772 0.007721180077 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.144590318498 3.526097963024 0.007390742821 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 -2.144590318498 3.526097963024 0.007390742821 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 -2.144590318498 3.526097963024 0.007390742821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.144590318498 3.526097963024 0.007390742821 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -4.002924256583 1.660298086310 -0.004652264239 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 -4.002924256583 1.660298086310 -0.004652264239 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 -4.002924256583 1.660298086310 -0.004652264239 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -4.002924256583 1.660298086310 -0.004652264239 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.339571532247 -0.913031734599 -0.017095872367 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -3.339571532247 -0.913031734599 -0.017095872367 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -3.339571532247 -0.913031734599 -0.017095872367 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.339571532247 -0.913031734599 -0.017095872367 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -0.768777474696 -1.559758688600 -0.015731864536 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 -0.768777474696 -1.559758688600 -0.015731864536 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 -0.768777474696 -1.559758688600 -0.015731864536 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -0.768777474696 -1.559758688600 -0.015731864536 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 3.822085482085 -0.306930207677 0.002231679828 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 3.822085482085 -0.306930207677 0.002231679828 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 3.822085482085 -0.306930207677 0.002231679828 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 3.822085482085 -0.306930207677 0.002231679828 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 5.531964047002 1.225957384552 0.008326518846 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 30 SP 3 bf 107 - 110 5.531964047002 1.225957384552 0.008326518846 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 31 SP 1 bf 111 - 114 5.531964047002 1.225957384552 0.008326518846 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 5.531964047002 1.225957384552 0.008326518846 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 33 S 6 bf 121 - 121 4.281189321523 -2.836840519687 0.002574196769 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 34 SP 3 bf 122 - 125 4.281189321523 -2.836840519687 0.002574196769 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 35 SP 1 bf 126 - 129 4.281189321523 -2.836840519687 0.002574196769 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 36 D 1 bf 130 - 135 4.281189321523 -2.836840519687 0.002574196769 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 136 - 136 6.116378564788 -2.998376997012 0.002439780478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 38 S 1 bf 137 - 137 6.116378564788 -2.998376997012 0.002439780478 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 138 - 138 -2.703899756566 5.501843472463 0.020189572855 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 139 - 139 -2.703899756566 5.501843472463 0.020189572855 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 1.879324338431 4.308416716883 0.019578414612 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 1.879324338431 4.308416716883 0.019578414612 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 -5.989875649638 2.188263592596 -0.013988879062 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 -5.989875649638 2.188263592596 -0.013988879062 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -0.209302118295 -3.532762627552 -0.031721733150 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 -0.209302118295 -3.532762627552 -0.031721733150 0.1612777588D+00 0.1000000000D+01 Atom N15 Shell 47 S 6 bf 146 - 146 -5.198002398040 -2.784551518885 -0.142515259848 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N15 Shell 48 SP 3 bf 147 - 150 -5.198002398040 -2.784551518885 -0.142515259848 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N15 Shell 49 SP 1 bf 151 - 154 -5.198002398040 -2.784551518885 -0.142515259848 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N15 Shell 50 D 1 bf 155 - 160 -5.198002398040 -2.784551518885 -0.142515259848 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 -6.905030725120 -2.278650108525 0.557898160068 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 -6.905030725120 -2.278650108525 0.557898160068 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 -4.657867131831 -4.502221674218 0.504391323012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 -4.657867131831 -4.502221674218 0.504391323012 0.1612777588D+00 0.1000000000D+01 There are 164 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0294272953 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 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) (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) = -476.175458446 A.U. after 15 cycles Convg = 0.7610D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 37 vectors were produced by pass 5. 4 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.45D-15 Conv= 1.00D-12. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 82.89 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) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19162 -19.13204 -14.34785 -10.31617 -10.23584 Alpha occ. eigenvalues -- -10.20260 -10.19416 -10.19359 -10.19224 -10.18541 Alpha occ. eigenvalues -- -1.09911 -1.00678 -0.92501 -0.84541 -0.76319 Alpha occ. eigenvalues -- -0.73307 -0.65949 -0.61428 -0.58284 -0.53164 Alpha occ. eigenvalues -- -0.51776 -0.48701 -0.47139 -0.46246 -0.44166 Alpha occ. eigenvalues -- -0.43151 -0.42866 -0.39535 -0.38415 -0.36351 Alpha occ. eigenvalues -- -0.35329 -0.31995 -0.30742 -0.27188 -0.25647 Alpha occ. eigenvalues -- -0.21049 Alpha virt. eigenvalues -- -0.04140 0.00818 0.06389 0.07714 0.07999 Alpha virt. eigenvalues -- 0.10786 0.12337 0.16364 0.17523 0.18008 Alpha virt. eigenvalues -- 0.19486 0.24765 0.25464 0.29396 0.30439 Alpha virt. eigenvalues -- 0.31064 0.33169 0.38064 0.40625 0.47552 Alpha virt. eigenvalues -- 0.51021 0.52370 0.54843 0.54940 0.56986 Alpha virt. eigenvalues -- 0.58428 0.59461 0.59996 0.60853 0.61725 Alpha virt. eigenvalues -- 0.63190 0.63738 0.66387 0.68424 0.69560 Alpha virt. eigenvalues -- 0.71159 0.75220 0.77802 0.79323 0.80210 Alpha virt. eigenvalues -- 0.82196 0.83182 0.84461 0.87540 0.87953 Alpha virt. eigenvalues -- 0.89607 0.90298 0.92737 0.93245 0.95855 Alpha virt. eigenvalues -- 0.98423 0.99957 1.02778 1.04591 1.05185 Alpha virt. eigenvalues -- 1.07961 1.10873 1.16261 1.18225 1.24967 Alpha virt. eigenvalues -- 1.25690 1.30513 1.31480 1.32528 1.34587 Alpha virt. eigenvalues -- 1.39191 1.40590 1.45825 1.46787 1.48595 Alpha virt. eigenvalues -- 1.49172 1.52565 1.58902 1.68936 1.69513 Alpha virt. eigenvalues -- 1.75969 1.76926 1.78284 1.81381 1.84245 Alpha virt. eigenvalues -- 1.86542 1.89733 1.90034 1.90903 1.93034 Alpha virt. eigenvalues -- 1.93704 1.98012 2.02163 2.06593 2.07376 Alpha virt. eigenvalues -- 2.09508 2.13676 2.18151 2.19069 2.22518 Alpha virt. eigenvalues -- 2.26649 2.28663 2.32050 2.38423 2.42275 Alpha virt. eigenvalues -- 2.44541 2.45298 2.49947 2.55730 2.61409 Alpha virt. eigenvalues -- 2.62775 2.62965 2.69637 2.70174 2.77469 Alpha virt. eigenvalues -- 2.78711 2.80087 2.88850 2.95080 3.00254 Alpha virt. eigenvalues -- 3.09246 3.18351 3.43318 3.82725 3.87148 Alpha virt. eigenvalues -- 4.08067 4.10690 4.12235 4.22660 4.34526 Alpha virt. eigenvalues -- 4.38009 4.49194 4.73682 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19162 -19.13204 -14.34785 -10.31617 -10.23584 1 1 C 1S -0.00002 0.00000 0.00000 0.00106 0.00010 2 2S -0.00006 0.00002 0.00002 -0.00035 0.00019 3 2PX 0.00000 -0.00001 0.00001 -0.00031 0.00004 4 2PY 0.00005 -0.00011 0.00000 0.00015 0.00000 5 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 6 3S 0.00256 -0.00044 -0.00047 0.00700 -0.00606 7 3PX -0.00013 0.00004 0.00015 0.00269 0.00330 8 3PY -0.00281 0.00342 0.00007 -0.00268 0.00024 9 3PZ -0.00001 0.00001 -0.00002 0.00001 0.00001 10 4XX -0.00002 -0.00006 -0.00001 -0.00040 0.00004 11 4YY -0.00006 0.00004 0.00002 -0.00031 0.00004 12 4ZZ -0.00004 -0.00001 0.00000 -0.00023 0.00005 13 4XY 0.00007 -0.00009 0.00001 0.00009 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 0.00000 -0.00001 -0.00013 17 2S 0.00000 0.00004 0.00000 -0.00011 -0.00029 18 2PX 0.00006 -0.00003 0.00000 -0.00009 0.00002 19 2PY -0.00006 0.00003 0.00000 -0.00003 0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00137 -0.00174 0.00017 -0.00019 0.00446 22 3PX -0.00039 -0.00026 -0.00009 0.00137 -0.00246 23 3PY -0.00039 0.00155 -0.00008 -0.00063 -0.00182 24 3PZ 0.00000 0.00001 0.00001 -0.00001 -0.00002 25 4XX 0.00003 0.00004 -0.00001 -0.00004 0.00000 26 4YY 0.00003 -0.00010 0.00000 0.00014 -0.00001 27 4ZZ 0.00002 0.00002 0.00000 -0.00006 -0.00011 28 4XY -0.00001 0.00000 0.00000 0.00002 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00000 0.00000 -0.00004 0.00008 32 2S 0.00005 0.00001 0.00001 -0.00018 0.00017 33 2PX -0.00003 0.00003 0.00000 -0.00002 0.00006 34 2PY 0.00001 0.00001 0.00001 0.00000 0.00007 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00094 -0.00017 -0.00041 0.00238 -0.00593 37 3PX -0.00004 -0.00037 0.00001 0.00083 -0.00100 38 3PY 0.00030 -0.00038 0.00019 -0.00099 0.00308 39 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00002 40 4XX -0.00002 -0.00001 0.00002 0.00003 0.00003 41 4YY 0.00000 0.00001 0.00000 0.00000 0.00007 42 4ZZ 0.00002 0.00002 0.00000 -0.00007 0.00004 43 4XY 0.00000 0.00000 0.00001 -0.00002 0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00001 0.00574 47 2S 0.00001 0.00001 0.00003 0.00003 -0.00047 48 2PX -0.00002 -0.00001 -0.00001 -0.00002 -0.00016 49 2PY 0.00002 -0.00002 0.00000 0.00002 0.00025 50 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 51 3S -0.00050 -0.00013 0.00045 -0.00136 0.01060 52 3PX 0.00041 0.00020 0.00044 -0.00132 0.00537 53 3PY 0.00059 -0.00016 0.00001 0.00020 -0.00295 54 3PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 55 4XX 0.00001 0.00000 -0.00001 -0.00001 -0.00025 56 4YY -0.00002 0.00000 -0.00007 0.00001 -0.00047 57 4ZZ 0.00000 0.00001 -0.00001 -0.00001 -0.00032 58 4XY 0.00001 -0.00002 -0.00003 0.00002 -0.00004 59 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00002 0.00003 -0.00006 0.99286 62 2S 0.00008 0.00009 0.00023 -0.00025 0.04944 63 2PX 0.00000 -0.00001 -0.00019 -0.00002 -0.00022 64 2PY -0.00005 0.00001 -0.00019 -0.00002 -0.00022 65 2PZ 0.00000 0.00000 -0.00004 0.00000 -0.00007 66 3S -0.00132 -0.00090 -0.00067 0.00249 -0.01996 67 3PX -0.00117 -0.00087 -0.00031 0.00248 -0.00637 68 3PY 0.00135 -0.00032 -0.00033 0.00119 -0.00601 69 3PZ 0.00001 -0.00001 0.00013 0.00005 -0.00003 70 4XX -0.00004 -0.00003 0.00006 0.00004 -0.00896 71 4YY 0.00002 0.00001 0.00006 -0.00005 -0.00893 72 4ZZ 0.00004 0.00003 -0.00001 -0.00009 -0.00938 73 4XY 0.00002 0.00001 0.00003 -0.00003 0.00020 74 4XZ 0.00000 0.00000 0.00001 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00001 0.00000 0.00003 76 6 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00566 77 2S 0.00000 -0.00003 0.00003 0.00000 -0.00056 78 2PX 0.00006 0.00011 0.00001 -0.00016 0.00031 79 2PY 0.00001 0.00002 -0.00001 0.00005 -0.00015 80 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 81 3S -0.00027 0.00233 0.00046 -0.00323 0.01187 82 3PX -0.00254 -0.00006 0.00003 0.00103 -0.00301 83 3PY -0.00109 0.00084 0.00044 -0.00149 0.00559 84 3PZ -0.00001 0.00001 -0.00001 -0.00003 0.00002 85 4XX 0.00003 0.00007 -0.00007 -0.00008 -0.00042 86 4YY -0.00006 0.00002 -0.00001 0.00008 -0.00026 87 4ZZ 0.00001 0.00002 -0.00001 -0.00006 -0.00033 88 4XY -0.00009 0.00002 -0.00003 0.00005 -0.00004 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 91 7 C 1S 0.00002 -0.00003 0.00000 0.99297 -0.00002 92 2S 0.00044 0.00035 -0.00001 0.04840 -0.00011 93 2PX 0.00009 -0.00003 0.00000 0.00070 0.00002 94 2PY -0.00032 -0.00007 0.00000 -0.00045 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00267 -0.00300 0.00003 -0.00806 -0.00058 97 3PX 0.00125 -0.00395 -0.00005 0.00695 -0.00035 98 3PY 0.00348 -0.00420 -0.00001 0.00082 -0.00043 99 3PZ 0.00001 -0.00002 0.00001 0.00002 0.00000 100 4XX -0.00001 -0.00056 0.00000 -0.00860 -0.00002 101 4YY 0.00007 -0.00046 0.00000 -0.00825 -0.00008 102 4ZZ 0.00000 -0.00010 0.00000 -0.00948 -0.00005 103 4XY 0.00001 -0.00051 0.00000 0.00039 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S -0.00002 0.99265 0.00000 -0.00004 -0.00002 107 2S 0.00031 0.02528 0.00000 0.00084 -0.00009 108 2PX -0.00004 -0.00083 0.00000 0.00004 0.00000 109 2PY 0.00003 -0.00081 0.00000 -0.00006 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00202 0.01669 0.00001 -0.00572 0.00062 112 3PX 0.00055 -0.00179 0.00001 0.00133 -0.00008 113 3PY 0.00005 -0.00145 -0.00001 0.00240 -0.00014 114 3PZ 0.00000 -0.00001 0.00000 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0.00045 164 2S 0.00000 0.00001 -0.00012 0.00070 0.00420 146 147 148 149 150 146 15 N 1S 2.05851 147 2S -0.02538 0.38579 148 2PX 0.00000 0.00000 0.47863 149 2PY 0.00000 0.00000 0.00000 0.47730 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.66542 151 3S -0.03580 0.35091 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.13212 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.13079 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.27775 155 4XX -0.00097 0.00337 0.00000 0.00000 0.00000 156 4YY -0.00097 0.00345 0.00000 0.00000 0.00000 157 4ZZ -0.00045 -0.01055 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S -0.00175 0.02759 0.07558 0.00711 0.01228 162 2S 0.00009 -0.00216 0.02668 0.00265 0.00463 163 17 H 1S -0.00175 0.02762 0.00804 0.07649 0.01043 164 2S 0.00009 -0.00218 0.00292 0.02693 0.00385 151 152 153 154 155 151 3S 0.56823 152 3PX 0.00000 0.14286 153 3PY 0.00000 0.00000 0.13902 154 3PZ 0.00000 0.00000 0.00000 0.43649 155 4XX 0.00419 0.00000 0.00000 0.00000 0.00105 156 4YY 0.00399 0.00000 0.00000 0.00000 -0.00012 157 4ZZ -0.01417 0.00000 0.00000 0.00000 -0.00010 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.03993 0.06071 0.00600 0.01403 0.00376 162 2S -0.01680 0.03467 0.00343 0.00950 0.00231 163 17 H 1S 0.04016 0.00679 0.06193 0.01223 -0.00099 164 2S -0.01723 0.00378 0.03547 0.00811 -0.00197 156 157 158 159 160 156 4YY 0.00111 157 4ZZ -0.00011 0.00165 158 4XY 0.00000 0.00000 0.00074 159 4XZ 0.00000 0.00000 0.00000 0.00136 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 161 16 H 1S -0.00102 0.00021 0.00090 0.00296 0.00029 162 2S -0.00205 0.00122 0.00008 0.00033 0.00004 163 17 H 1S 0.00399 0.00006 0.00106 0.00029 0.00267 164 2S 0.00243 0.00103 0.00009 0.00005 0.00030 161 162 163 164 161 16 H 1S 0.20651 162 2S 0.07019 0.06971 163 17 H 1S -0.00114 -0.00811 0.20630 164 2S -0.00805 -0.01334 0.06961 0.06898 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.71169 3 2PX 0.72697 4 2PY 0.77683 5 2PZ 0.59444 6 3S 0.50061 7 3PX 0.13603 8 3PY 0.06984 9 3PZ 0.41977 10 4XX 0.00462 11 4YY 0.00222 12 4ZZ -0.02349 13 4XY 0.01184 14 4XZ 0.00353 15 4YZ 0.00738 16 2 C 1S 1.99189 17 2S 0.70854 18 2PX 0.76530 19 2PY 0.75255 20 2PZ 0.56961 21 3S 0.52775 22 3PX 0.17810 23 3PY 0.23878 24 3PZ 0.42378 25 4XX 0.00683 26 4YY 0.00557 27 4ZZ -0.02436 28 4XY 0.01389 29 4XZ 0.00412 30 4YZ 0.00398 31 3 C 1S 1.99190 32 2S 0.71115 33 2PX 0.76420 34 2PY 0.75303 35 2PZ 0.55927 36 3S 0.52673 37 3PX 0.17170 38 3PY 0.23191 39 3PZ 0.42247 40 4XX 0.00111 41 4YY 0.01283 42 4ZZ -0.02463 43 4XY 0.01202 44 4XZ 0.00657 45 4YZ 0.00240 46 4 C 1S 1.99185 47 2S 0.70671 48 2PX 0.74772 49 2PY 0.74935 50 2PZ 0.59190 51 3S 0.50528 52 3PX 0.21149 53 3PY 0.19646 54 3PZ 0.45036 55 4XX 0.01360 56 4YY 0.00236 57 4ZZ -0.02440 58 4XY 0.01006 59 4XZ 0.00222 60 4YZ 0.00547 61 5 C 1S 1.99191 62 2S 0.72075 63 2PX 0.74375 64 2PY 0.74263 65 2PZ 0.56960 66 3S 0.38523 67 3PX 0.08585 68 3PY 0.05962 69 3PZ 0.36737 70 4XX 0.00392 71 4YY 0.00368 72 4ZZ -0.02586 73 4XY 0.01886 74 4XZ 0.01036 75 4YZ 0.01029 76 6 C 1S 1.99187 77 2S 0.70464 78 2PX 0.75035 79 2PY 0.75342 80 2PZ 0.59122 81 3S 0.52248 82 3PX 0.20221 83 3PY 0.24053 84 3PZ 0.44685 85 4XX 0.00282 86 4YY 0.01321 87 4ZZ -0.02463 88 4XY 0.01063 89 4XZ 0.00561 90 4YZ 0.00229 91 7 C 1S 1.99207 92 2S 0.73324 93 2PX 0.77151 94 2PY 0.65540 95 2PZ 0.50266 96 3S 0.27335 97 3PX 0.14819 98 3PY 0.02326 99 3PZ 0.28933 100 4XX 0.01886 101 4YY 0.02278 102 4ZZ -0.02974 103 4XY 0.02917 104 4XZ 0.01277 105 4YZ 0.02088 106 8 O 1S 1.99240 107 2S 0.90228 108 2PX 0.99799 109 2PY 1.02075 110 2PZ 0.85854 111 3S 1.03858 112 3PX 0.53825 113 3PY 0.56569 114 3PZ 0.56889 115 4XX -0.00742 116 4YY -0.00827 117 4ZZ -0.01066 118 4XY 0.00880 119 4XZ 0.00569 120 4YZ 0.00484 121 9 O 1S 1.99228 122 2S 0.90583 123 2PX 0.91582 124 2PY 0.93246 125 2PZ 1.08253 126 3S 0.97190 127 3PX 0.50911 128 3PY 0.51951 129 3PZ 0.72843 130 4XX 0.02580 131 4YY 0.00580 132 4ZZ -0.01206 133 4XY 0.00313 134 4XZ 0.00059 135 4YZ 0.00463 136 10 H 1S 0.46372 137 2S 0.12645 138 11 H 1S 0.53317 139 2S 0.33184 140 12 H 1S 0.52758 141 2S 0.31518 142 13 H 1S 0.53286 143 2S 0.34320 144 14 H 1S 0.52936 145 2S 0.32232 146 15 N 1S 1.99164 147 2S 0.76978 148 2PX 0.78322 149 2PY 0.78180 150 2PZ 0.98509 151 3S 0.89564 152 3PX 0.40855 153 3PY 0.40450 154 3PZ 0.74445 155 4XX 0.01302 156 4YY 0.01341 157 4ZZ -0.02263 158 4XY 0.00673 159 4XZ 0.00689 160 4YZ 0.00648 161 16 H 1S 0.50834 162 2S 0.16999 163 17 H 1S 0.50797 164 2S 0.16857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.910283 0.521971 -0.012846 -0.036333 -0.001323 0.486729 2 C 0.521971 5.034483 0.491839 -0.042745 -0.036433 -0.092320 3 C -0.012846 0.491839 4.889400 0.537373 -0.006123 -0.044345 4 C -0.036333 -0.042745 0.537373 4.974514 0.537522 -0.055891 5 C -0.001323 -0.036433 -0.006123 0.537522 4.528637 0.489509 6 C 0.486729 -0.092320 -0.044345 -0.055891 0.489509 5.160980 7 C 0.293657 -0.045105 0.007691 0.000671 0.003741 -0.028432 8 O -0.090389 0.000723 0.000833 -0.000009 -0.000060 0.004203 9 O -0.087610 0.004661 -0.000056 0.000000 0.000313 -0.000424 10 H 0.011184 -0.000277 0.000002 0.000001 0.000011 -0.000485 11 H 0.003326 -0.038551 0.357242 -0.039997 0.003524 0.001127 12 H -0.038959 0.356780 -0.042948 0.004296 0.000477 0.005680 13 H 0.000416 0.004620 -0.039728 0.350260 -0.045380 0.005922 14 H -0.029494 0.005711 0.000068 0.005366 -0.047795 0.346291 15 N 0.003709 0.000955 0.004448 -0.071276 0.306284 -0.062155 16 H -0.000091 0.000002 -0.000041 -0.008823 -0.022646 0.005389 17 H -0.000036 0.000001 -0.000152 0.005490 -0.022306 -0.008273 7 8 9 10 11 12 1 C 0.293657 -0.090389 -0.087610 0.011184 0.003326 -0.038959 2 C -0.045105 0.000723 0.004661 -0.000277 -0.038551 0.356780 3 C 0.007691 0.000833 -0.000056 0.000002 0.357242 -0.042948 4 C 0.000671 -0.000009 0.000000 0.000001 -0.039997 0.004296 5 C 0.003741 -0.000060 0.000313 0.000011 0.003524 0.000477 6 C -0.028432 0.004203 -0.000424 -0.000485 0.001127 0.005680 7 C 4.419452 0.571183 0.271599 -0.009003 -0.000182 -0.009846 8 O 0.571183 8.061852 -0.096213 0.011886 0.000001 0.012230 9 O 0.271599 -0.096213 8.264273 0.218812 0.000000 0.000298 10 H -0.009003 0.011886 0.218812 0.358378 0.000000 -0.000030 11 H -0.000182 0.000001 0.000000 0.000000 0.588940 -0.004485 12 H -0.009846 0.012230 0.000298 -0.000030 -0.004485 0.559575 13 H 0.000009 0.000000 0.000000 0.000000 -0.005827 -0.000153 14 H -0.011566 0.000111 0.010101 -0.000304 0.000017 -0.000160 15 N -0.000127 0.000000 -0.000002 0.000000 -0.000116 0.000006 16 H 0.000002 0.000000 0.000000 0.000000 -0.000008 0.000000 17 H -0.000001 0.000000 -0.000004 0.000000 0.000004 0.000000 13 14 15 16 17 1 C 0.000416 -0.029494 0.003709 -0.000091 -0.000036 2 C 0.004620 0.005711 0.000955 0.000002 0.000001 3 C -0.039728 0.000068 0.004448 -0.000041 -0.000152 4 C 0.350260 0.005366 -0.071276 -0.008823 0.005490 5 C -0.045380 -0.047795 0.306284 -0.022646 -0.022306 6 C 0.005922 0.346291 -0.062155 0.005389 -0.008273 7 C 0.000009 -0.011566 -0.000127 0.000002 -0.000001 8 O 0.000000 0.000111 0.000000 0.000000 0.000000 9 O 0.000000 0.010101 -0.000002 0.000000 -0.000004 10 H 0.000000 -0.000304 0.000000 0.000000 0.000000 11 H -0.005827 0.000017 -0.000116 -0.000008 0.000004 12 H -0.000153 -0.000160 0.000006 0.000000 0.000000 13 H 0.608333 -0.000162 -0.007603 0.005475 -0.000119 14 H -0.000162 0.575074 -0.006829 -0.000108 0.005351 15 N -0.007603 -0.006829 6.995341 0.313203 0.312727 16 H 0.005475 -0.000108 0.313203 0.416608 -0.030639 17 H -0.000119 0.005351 0.312727 -0.030639 0.414500 Mulliken atomic charges: 1 1 C 0.065805 2 C -0.166315 3 C -0.142657 4 C -0.160420 5 C 0.312048 6 C -0.213506 7 C 0.536257 8 O -0.476349 9 O -0.585748 10 H 0.409826 11 H 0.134985 12 H 0.157241 13 H 0.123934 14 H 0.148326 15 N -0.788566 16 H 0.321676 17 H 0.323460 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065805 2 C -0.009074 3 C -0.007671 4 C -0.036485 5 C 0.312048 6 C -0.065179 7 C 0.536257 8 O -0.476349 9 O -0.175921 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.143430 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.121149 2 C -0.141248 3 C 0.065403 4 C -0.100069 5 C 0.475483 6 C -0.117274 7 C 1.270644 8 O -0.771796 9 O -0.713765 10 H 0.294081 11 H 0.017308 12 H 0.067628 13 H 0.014067 14 H 0.051828 15 N -0.666420 16 H 0.187541 17 H 0.187738 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.121149 2 C -0.073620 3 C 0.082711 4 C -0.086002 5 C 0.475483 6 C -0.065446 7 C 1.270644 8 O -0.771796 9 O -0.419684 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.291141 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1536.9186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6869 Y= -1.8459 Z= 1.1208 Tot= 3.4472 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7426 YY= -50.6977 ZZ= -59.7417 XY= -4.4994 XZ= -3.7470 YZ= -2.1885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6514 YY= 2.6963 ZZ= -6.3477 XY= -4.4994 XZ= -3.7470 YZ= -2.1885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.7724 YYY= -11.0761 ZZZ= 0.9773 XYY= -2.8992 XXY= -34.4890 XXZ= 12.1887 XZZ= 10.6616 YZZ= -3.5795 YYZ= 4.4693 XYZ= 6.6555 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1140.6327 YYYY= -489.7343 ZZZZ= -57.4014 XXXY= -81.2371 XXXZ= -41.9934 YYYX= 10.0475 YYYZ= -9.7759 ZZZX= -3.0985 ZZZY= -1.9025 XXYY= -265.9908 XXZZ= -237.0181 YYZZ= -109.3596 XXYZ= -20.7719 YYXZ= -12.8320 ZZXY= -0.6473 N-N= 4.890294272953D+02 E-N=-2.088475838267D+03 KE= 4.717864726969D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19162 29.02485 2 (A)--O -19.13204 29.02562 3 (A)--O -14.34785 21.95732 4 (A)--O -10.31617 15.88752 5 (A)--O -10.23584 15.88300 6 (A)--O -10.20260 15.88002 7 (A)--O -10.19416 15.87480 8 (A)--O -10.19359 15.88547 9 (A)--O -10.19224 15.88010 10 (A)--O -10.18541 15.88049 11 (A)--O -1.09911 2.48570 12 (A)--O -1.00678 2.83350 13 (A)--O -0.92501 1.78765 14 (A)--O -0.84541 1.57575 15 (A)--O -0.76319 1.62876 16 (A)--O -0.73307 1.69305 17 (A)--O -0.65949 1.69543 18 (A)--O -0.61428 1.49552 19 (A)--O -0.58284 1.74379 20 (A)--O -0.53164 1.40435 21 (A)--O -0.51776 1.36327 22 (A)--O -0.48701 1.59416 23 (A)--O -0.47139 2.16805 24 (A)--O -0.46246 1.66320 25 (A)--O -0.44166 1.58338 26 (A)--O -0.43151 1.39572 27 (A)--O -0.42866 1.57432 28 (A)--O -0.39535 2.04711 29 (A)--O -0.38415 1.15871 30 (A)--O -0.36351 1.60550 31 (A)--O -0.35329 1.45910 32 (A)--O -0.31995 1.82374 33 (A)--O -0.30742 1.85128 34 (A)--O -0.27188 2.42970 35 (A)--O -0.25647 1.21050 36 (A)--O -0.21049 1.44277 37 (A)--V -0.04140 1.65018 38 (A)--V 0.00818 1.45798 39 (A)--V 0.06389 1.69435 40 (A)--V 0.07714 1.33629 41 (A)--V 0.07999 1.35006 42 (A)--V 0.10786 1.06101 43 (A)--V 0.12337 1.12836 44 (A)--V 0.16364 1.12730 45 (A)--V 0.17523 1.21631 46 (A)--V 0.18008 1.83397 47 (A)--V 0.19486 1.27980 48 (A)--V 0.24765 2.61183 49 (A)--V 0.25464 2.25920 50 (A)--V 0.29396 1.88232 51 (A)--V 0.30439 1.68381 52 (A)--V 0.31064 1.87957 53 (A)--V 0.33169 2.03879 54 (A)--V 0.38064 1.68097 55 (A)--V 0.40625 2.26723 56 (A)--V 0.47552 2.09784 57 (A)--V 0.51021 2.00563 58 (A)--V 0.52370 2.44949 59 (A)--V 0.54843 1.98303 60 (A)--V 0.54940 1.76788 61 (A)--V 0.56986 2.30953 62 (A)--V 0.58428 2.34046 63 (A)--V 0.59461 2.11343 64 (A)--V 0.59996 2.24847 65 (A)--V 0.60853 2.19991 66 (A)--V 0.61725 1.91177 67 (A)--V 0.63190 2.08646 68 (A)--V 0.63738 2.17632 69 (A)--V 0.66387 2.28665 70 (A)--V 0.68424 3.03978 71 (A)--V 0.69560 2.67680 72 (A)--V 0.71159 2.35899 73 (A)--V 0.75220 2.60208 74 (A)--V 0.77802 2.25297 75 (A)--V 0.79323 2.55390 76 (A)--V 0.80210 2.70231 77 (A)--V 0.82196 2.73532 78 (A)--V 0.83182 2.81801 79 (A)--V 0.84461 2.58422 80 (A)--V 0.87540 2.86099 81 (A)--V 0.87953 2.75303 82 (A)--V 0.89607 2.77383 83 (A)--V 0.90298 2.96526 84 (A)--V 0.92737 2.61162 85 (A)--V 0.93245 3.40411 86 (A)--V 0.95855 2.57170 87 (A)--V 0.98423 2.60786 88 (A)--V 0.99957 2.46843 89 (A)--V 1.02778 2.42397 90 (A)--V 1.04591 3.28160 91 (A)--V 1.05185 2.53084 92 (A)--V 1.07961 2.50440 93 (A)--V 1.10873 2.62875 94 (A)--V 1.16261 2.44938 95 (A)--V 1.18225 2.64038 96 (A)--V 1.24967 2.48127 97 (A)--V 1.25690 2.78931 98 (A)--V 1.30513 2.44995 99 (A)--V 1.31480 2.60597 100 (A)--V 1.32528 2.74394 101 (A)--V 1.34587 2.82505 102 (A)--V 1.39191 2.58149 103 (A)--V 1.40590 2.60313 104 (A)--V 1.45825 2.66383 105 (A)--V 1.46787 2.65106 106 (A)--V 1.48595 2.67274 107 (A)--V 1.49172 2.68194 108 (A)--V 1.52565 2.70471 109 (A)--V 1.58902 2.80940 110 (A)--V 1.68936 3.15889 111 (A)--V 1.69513 2.78629 112 (A)--V 1.75969 2.99850 113 (A)--V 1.76926 3.08332 114 (A)--V 1.78284 2.86214 115 (A)--V 1.81381 3.19774 116 (A)--V 1.84245 3.29336 117 (A)--V 1.86542 3.16818 118 (A)--V 1.89733 3.37537 119 (A)--V 1.90034 3.09771 120 (A)--V 1.90903 3.34531 121 (A)--V 1.93034 3.31261 122 (A)--V 1.93704 3.19704 123 (A)--V 1.98012 3.44395 124 (A)--V 2.02163 3.49989 125 (A)--V 2.06593 3.56534 126 (A)--V 2.07376 3.46704 127 (A)--V 2.09508 3.45317 128 (A)--V 2.13676 3.38452 129 (A)--V 2.18151 3.56474 130 (A)--V 2.19069 3.54343 131 (A)--V 2.22518 3.46204 132 (A)--V 2.26649 3.57160 133 (A)--V 2.28663 3.54957 134 (A)--V 2.32050 3.69594 135 (A)--V 2.38423 3.94489 136 (A)--V 2.42275 3.76051 137 (A)--V 2.44541 3.84534 138 (A)--V 2.45298 3.96535 139 (A)--V 2.49947 3.80452 140 (A)--V 2.55730 4.38053 141 (A)--V 2.61409 3.94499 142 (A)--V 2.62775 4.24519 143 (A)--V 2.62965 4.18577 144 (A)--V 2.69637 4.35576 145 (A)--V 2.70174 4.05718 146 (A)--V 2.77469 4.68045 147 (A)--V 2.78711 4.54620 148 (A)--V 2.80087 4.60847 149 (A)--V 2.88850 4.64448 150 (A)--V 2.95080 4.76098 151 (A)--V 3.00254 4.98640 152 (A)--V 3.09246 4.80374 153 (A)--V 3.18351 5.13189 154 (A)--V 3.43318 5.32149 155 (A)--V 3.82725 10.15764 156 (A)--V 3.87148 10.39542 157 (A)--V 4.08067 10.21214 158 (A)--V 4.10690 10.27457 159 (A)--V 4.12235 10.20577 160 (A)--V 4.22660 10.40810 161 (A)--V 4.34526 10.29595 162 (A)--V 4.38009 10.71197 163 (A)--V 4.49194 10.94203 164 (A)--V 4.73682 10.48528 Total kinetic energy from orbitals= 4.717864726969D+02 Exact polarizability: 119.300 2.615 98.344 -0.416 -0.160 31.020 Approx polarizability: 186.415 12.038 170.956 0.505 0.939 47.354 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050068 0.000022161 -0.000003126 2 6 0.000034699 0.000021248 -0.000003272 3 6 -0.000005093 -0.000045278 0.000001074 4 6 -0.000025211 0.000013673 -0.000001418 5 6 0.000023272 0.000033791 -0.000003482 6 6 0.000016167 -0.000061805 0.000004280 7 6 0.000029486 0.000008487 0.000004958 8 8 -0.000001685 -0.000008582 0.000001952 9 8 -0.000021122 0.000017960 -0.000004598 10 1 -0.000001237 -0.000011431 0.000002343 11 1 -0.000001214 0.000004986 -0.000002350 12 1 -0.000003371 -0.000005623 -0.000000103 13 1 0.000004697 -0.000000184 -0.000000405 14 1 -0.000003330 0.000010215 -0.000001033 15 7 0.000005393 -0.000006795 0.000010644 16 1 0.000006023 0.000009807 -0.000004936 17 1 -0.000007407 -0.000002630 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061805 RMS 0.000017693 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000050( 1) 0.000022( 18) -0.000003( 35) 2 C 0.000035( 2) 0.000021( 19) -0.000003( 36) 3 C -0.000005( 3) -0.000045( 20) 0.000001( 37) 4 C -0.000025( 4) 0.000014( 21) -0.000001( 38) 5 C 0.000023( 5) 0.000034( 22) -0.000003( 39) 6 C 0.000016( 6) -0.000062( 23) 0.000004( 40) 7 C 0.000029( 7) 0.000008( 24) 0.000005( 41) 8 O -0.000002( 8) -0.000009( 25) 0.000002( 42) 9 O -0.000021( 9) 0.000018( 26) -0.000005( 43) 10 H -0.000001( 10) -0.000011( 27) 0.000002( 44) 11 H -0.000001( 11) 0.000005( 28) -0.000002( 45) 12 H -0.000003( 12) -0.000006( 29) 0.000000( 46) 13 H 0.000005( 13) 0.000000( 30) 0.000000( 47) 14 H -0.000003( 14) 0.000010( 31) -0.000001( 48) 15 N 0.000005( 15) -0.000007( 32) 0.000011( 49) 16 H 0.000006( 16) 0.000010( 33) -0.000005( 50) 17 H -0.000007( 17) -0.000003( 34) -0.000001( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000061805 RMS 0.000017693 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0294272953 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 489.0294272953 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) = -476.177669469 A.U. after 11 cycles Convg = 0.4090D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 5.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 83.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19671 -19.13636 -14.34205 -10.31999 -10.23267 Alpha occ. eigenvalues -- -10.20194 -10.19141 -10.19050 -10.19026 -10.18432 Alpha occ. eigenvalues -- -1.10403 -1.01152 -0.91996 -0.84333 -0.76169 Alpha occ. eigenvalues -- -0.73059 -0.66006 -0.61250 -0.58182 -0.53066 Alpha occ. eigenvalues -- -0.51396 -0.48638 -0.47373 -0.46102 -0.44570 Alpha occ. eigenvalues -- -0.42977 -0.42651 -0.39776 -0.38140 -0.36230 Alpha occ. eigenvalues -- -0.35118 -0.32210 -0.30719 -0.27637 -0.25471 Alpha occ. eigenvalues -- -0.20700 Alpha virt. eigenvalues -- -0.04174 0.01053 0.06527 0.07089 0.08423 Alpha virt. eigenvalues -- 0.11197 0.12852 0.16678 0.17811 0.18169 Alpha virt. eigenvalues -- 0.19714 0.24566 0.25538 0.29493 0.30618 Alpha virt. eigenvalues -- 0.31044 0.33406 0.38195 0.40744 0.47524 Alpha virt. eigenvalues -- 0.51017 0.52584 0.54906 0.55138 0.57138 Alpha virt. eigenvalues -- 0.58602 0.59677 0.60239 0.60957 0.61999 Alpha virt. eigenvalues -- 0.63098 0.63904 0.66602 0.68300 0.69924 Alpha virt. eigenvalues -- 0.71458 0.74710 0.77964 0.79229 0.80155 Alpha virt. eigenvalues -- 0.82350 0.83514 0.84503 0.87928 0.88510 Alpha virt. eigenvalues -- 0.89812 0.90249 0.92733 0.92937 0.96004 Alpha virt. eigenvalues -- 0.98736 0.99896 1.03038 1.04120 1.05353 Alpha virt. eigenvalues -- 1.07912 1.10937 1.16437 1.18380 1.25100 Alpha virt. eigenvalues -- 1.25692 1.30361 1.31612 1.32570 1.34495 Alpha virt. eigenvalues -- 1.39502 1.40239 1.45967 1.46990 1.48860 Alpha virt. eigenvalues -- 1.49310 1.52267 1.59090 1.68784 1.69131 Alpha virt. eigenvalues -- 1.76007 1.76906 1.77851 1.81326 1.84195 Alpha virt. eigenvalues -- 1.86659 1.89718 1.89880 1.91036 1.92991 Alpha virt. eigenvalues -- 1.94015 1.98164 2.02111 2.06679 2.07421 Alpha virt. eigenvalues -- 2.09817 2.13744 2.18391 2.19347 2.22636 Alpha virt. eigenvalues -- 2.26863 2.28823 2.31932 2.38191 2.42448 Alpha virt. eigenvalues -- 2.44850 2.45402 2.49964 2.55833 2.61402 Alpha virt. eigenvalues -- 2.62959 2.63068 2.69498 2.70116 2.77434 Alpha virt. eigenvalues -- 2.78864 2.80200 2.88983 2.94994 3.00163 Alpha virt. eigenvalues -- 3.08961 3.18357 3.43475 3.83185 3.86796 Alpha virt. eigenvalues -- 4.08211 4.10876 4.12414 4.22514 4.34673 Alpha virt. eigenvalues -- 4.37931 4.49017 4.73818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908110 0.521628 -0.012325 -0.036452 -0.000825 0.486047 2 C 0.521628 5.036572 0.492316 -0.042713 -0.036170 -0.091795 3 C -0.012325 0.492316 4.887357 0.537682 -0.006356 -0.044228 4 C -0.036452 -0.042713 0.537682 4.971196 0.535830 -0.056089 5 C -0.000825 -0.036170 -0.006356 0.535830 4.522644 0.490029 6 C 0.486047 -0.091795 -0.044228 -0.056089 0.490029 5.162601 7 C 0.296875 -0.045842 0.007679 0.000641 0.003766 -0.029253 8 O -0.090688 0.000390 0.000824 -0.000009 -0.000061 0.004216 9 O -0.086393 0.004622 -0.000057 0.000000 0.000293 -0.000600 10 H 0.011346 -0.000284 0.000002 0.000001 0.000011 -0.000491 11 H 0.003339 -0.039139 0.357746 -0.038668 0.003456 0.001130 12 H -0.040139 0.356603 -0.043324 0.004368 0.000465 0.005741 13 H 0.000439 0.004514 -0.038696 0.351936 -0.043897 0.005801 14 H -0.030886 0.005713 0.000058 0.005431 -0.047000 0.346287 15 N 0.003721 0.000959 0.004411 -0.070770 0.310274 -0.062489 16 H -0.000091 0.000001 -0.000027 -0.008647 -0.022151 0.005328 17 H -0.000028 0.000001 -0.000156 0.005494 -0.022513 -0.008428 7 8 9 10 11 12 1 C 0.296875 -0.090688 -0.086393 0.011346 0.003339 -0.040139 2 C -0.045842 0.000390 0.004622 -0.000284 -0.039139 0.356603 3 C 0.007679 0.000824 -0.000057 0.000002 0.357746 -0.043324 4 C 0.000641 -0.000009 0.000000 0.000001 -0.038668 0.004368 5 C 0.003766 -0.000061 0.000293 0.000011 0.003456 0.000465 6 C -0.029253 0.004216 -0.000600 -0.000491 0.001130 0.005741 7 C 4.424246 0.570150 0.269979 -0.009053 -0.000183 -0.010169 8 O 0.570150 8.071436 -0.096329 0.012296 0.000000 0.012112 9 O 0.269979 -0.096329 8.265777 0.216619 0.000000 0.000296 10 H -0.009053 0.012296 0.216619 0.366459 0.000000 -0.000031 11 H -0.000183 0.000000 0.000000 0.000000 0.584259 -0.004539 12 H -0.010169 0.012112 0.000296 -0.000031 -0.004539 0.568258 13 H 0.000009 0.000000 0.000000 0.000000 -0.005655 -0.000152 14 H -0.011718 0.000108 0.009848 -0.000303 0.000017 -0.000162 15 N -0.000128 0.000000 -0.000002 0.000000 -0.000115 0.000006 16 H 0.000002 0.000000 0.000000 0.000000 -0.000007 0.000000 17 H -0.000001 0.000000 -0.000004 0.000000 0.000003 0.000000 13 14 15 16 17 1 C 0.000439 -0.030886 0.003721 -0.000091 -0.000028 2 C 0.004514 0.005713 0.000959 0.000001 0.000001 3 C -0.038696 0.000058 0.004411 -0.000027 -0.000156 4 C 0.351936 0.005431 -0.070770 -0.008647 0.005494 5 C -0.043897 -0.047000 0.310274 -0.022151 -0.022513 6 C 0.005801 0.346287 -0.062489 0.005328 -0.008428 7 C 0.000009 -0.011718 -0.000128 0.000002 -0.000001 8 O 0.000000 0.000108 0.000000 0.000000 0.000000 9 O 0.000000 0.009848 -0.000002 0.000000 -0.000004 10 H 0.000000 -0.000303 0.000000 0.000000 0.000000 11 H -0.005655 0.000017 -0.000115 -0.000007 0.000003 12 H -0.000152 -0.000162 0.000006 0.000000 0.000000 13 H 0.592921 -0.000159 -0.007324 0.005246 -0.000111 14 H -0.000159 0.578400 -0.006813 -0.000106 0.005315 15 N -0.007324 -0.006813 6.986816 0.314284 0.312873 16 H 0.005246 -0.000106 0.314284 0.407947 -0.030118 17 H -0.000111 0.005315 0.312873 -0.030118 0.413573 Mulliken atomic charges: 1 1 C 0.066321 2 C -0.167377 3 C -0.142906 4 C -0.159231 5 C 0.312205 6 C -0.213806 7 C 0.533001 8 O -0.484447 9 O -0.584052 10 H 0.403428 11 H 0.138356 12 H 0.150669 13 H 0.135128 14 H 0.145972 15 N -0.785704 16 H 0.328340 17 H 0.324101 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066321 2 C -0.016708 3 C -0.004550 4 C -0.024102 5 C 0.312205 6 C -0.067835 7 C 0.533001 8 O -0.484447 9 O -0.180624 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.133262 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.137401 2 C -0.139814 3 C 0.064680 4 C -0.097618 5 C 0.478545 6 C -0.114246 7 C 1.286900 8 O -0.787979 9 O -0.711025 10 H 0.285243 11 H 0.020225 12 H 0.062523 13 H 0.022994 14 H 0.049928 15 N -0.668843 16 H 0.196259 17 H 0.189628 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.137401 2 C -0.077291 3 C 0.084905 4 C -0.074624 5 C 0.478545 6 C -0.064318 7 C 1.286900 8 O -0.787979 9 O -0.425782 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.282955 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1536.6590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2613 Y= -1.8584 Z= 1.1227 Tot= 3.9180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4369 YY= -50.6619 ZZ= -59.7340 XY= -4.5007 XZ= -3.7580 YZ= -2.1898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8407 YY= 2.6157 ZZ= -6.4564 XY= -4.5007 XZ= -3.7580 YZ= -2.1898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.9997 YYY= -11.0527 ZZZ= 0.9797 XYY= -4.1947 XXY= -34.5225 XXZ= 12.2374 XZZ= 10.3427 YZZ= -3.5929 YYZ= 4.4691 XYZ= 6.6603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1136.3338 YYYY= -489.2708 ZZZZ= -57.3853 XXXY= -79.7119 XXXZ= -42.2451 YYYX= 9.9960 YYYZ= -9.7792 ZZZX= -3.1119 ZZZY= -1.9044 XXYY= -264.9163 XXZZ= -236.7233 YYZZ= -109.3210 XXYZ= -20.8096 YYXZ= -12.8355 ZZXY= -0.6531 N-N= 4.890294272953D+02 E-N=-2.088513447586D+03 KE= 4.717884437889D+02 Exact polarizability: 119.900 2.570 98.552 -0.373 -0.135 31.011 Approx polarizability: 187.658 11.916 171.499 0.592 1.001 47.350 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001017424 -0.000312452 -0.000005764 2 6 0.000169535 0.000176267 0.000001569 3 6 -0.000147930 -0.000033201 0.000000181 4 6 -0.000065977 0.000681583 -0.000032187 5 6 -0.001343451 -0.001698120 -0.000099847 6 6 0.000317262 -0.000162973 -0.000006905 7 6 -0.003752778 0.000710266 -0.000004670 8 8 0.002346612 0.000231517 0.000008263 9 8 0.001082140 -0.000882549 -0.000001945 10 1 -0.000366599 0.000247429 0.000002750 11 1 -0.000090024 -0.000099566 -0.000004634 12 1 -0.000073966 0.000095510 -0.000000193 13 1 0.000221601 -0.000023311 -0.000008898 14 1 -0.000180714 -0.000031286 0.000000418 15 7 0.001471968 0.001302839 0.000735927 16 1 -0.000378058 -0.000095882 -0.000397507 17 1 -0.000227045 -0.000106069 -0.000186557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003752778 RMS 0.000813300 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0294272953 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 489.0294272953 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) = -476.173673464 A.U. after 11 cycles Convg = 0.4087D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 5.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18650 -19.12771 -14.35371 -10.31230 -10.23903 Alpha occ. eigenvalues -- -10.20329 -10.19742 -10.19650 -10.19399 -10.18654 Alpha occ. eigenvalues -- -1.09419 -1.00202 -0.93014 -0.84754 -0.76476 Alpha occ. eigenvalues -- -0.73559 -0.65912 -0.61617 -0.58386 -0.53277 Alpha occ. eigenvalues -- -0.52180 -0.48836 -0.46870 -0.46340 -0.43774 Alpha occ. eigenvalues -- -0.43371 -0.43034 -0.39303 -0.38688 -0.36434 Alpha occ. eigenvalues -- -0.35537 -0.32019 -0.30530 -0.26735 -0.25822 Alpha occ. eigenvalues -- -0.21396 Alpha virt. eigenvalues -- -0.04121 0.00580 0.06062 0.07420 0.08566 Alpha virt. eigenvalues -- 0.10381 0.11867 0.16002 0.17237 0.17863 Alpha virt. eigenvalues -- 0.19336 0.24823 0.25488 0.29291 0.30226 Alpha virt. eigenvalues -- 0.31120 0.32946 0.37945 0.40517 0.47573 Alpha virt. eigenvalues -- 0.50978 0.52151 0.54717 0.54820 0.56799 Alpha virt. eigenvalues -- 0.58243 0.59235 0.59764 0.60744 0.61433 Alpha virt. eigenvalues -- 0.63254 0.63656 0.66172 0.68430 0.69297 Alpha virt. eigenvalues -- 0.70891 0.75727 0.77642 0.79020 0.80634 Alpha virt. eigenvalues -- 0.82023 0.82836 0.84445 0.87054 0.87466 Alpha virt. eigenvalues -- 0.89106 0.90607 0.92644 0.93710 0.95671 Alpha virt. eigenvalues -- 0.98142 1.00003 1.02487 1.04888 1.05229 Alpha virt. eigenvalues -- 1.08032 1.10802 1.16087 1.18090 1.24802 Alpha virt. eigenvalues -- 1.25716 1.30615 1.31358 1.32516 1.34691 Alpha virt. eigenvalues -- 1.38870 1.40946 1.45683 1.46586 1.48319 Alpha virt. eigenvalues -- 1.49043 1.52857 1.58721 1.69091 1.69894 Alpha virt. eigenvalues -- 1.75917 1.76897 1.78716 1.81458 1.84253 Alpha virt. eigenvalues -- 1.86475 1.89588 1.90278 1.90813 1.93047 Alpha virt. eigenvalues -- 1.93453 1.97870 2.02204 2.06426 2.07409 Alpha virt. eigenvalues -- 2.09212 2.13597 2.17907 2.18791 2.22409 Alpha virt. eigenvalues -- 2.26428 2.28498 2.32167 2.38643 2.42082 Alpha virt. eigenvalues -- 2.44191 2.45230 2.49954 2.55639 2.61377 Alpha virt. eigenvalues -- 2.62583 2.62881 2.69771 2.70252 2.77491 Alpha virt. eigenvalues -- 2.78557 2.79991 2.88709 2.95146 3.00376 Alpha virt. eigenvalues -- 3.09535 3.18350 3.43161 3.82207 3.87555 Alpha virt. eigenvalues -- 4.07900 4.10515 4.12055 4.22804 4.34368 Alpha virt. eigenvalues -- 4.38089 4.49382 4.73548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.912789 0.522198 -0.013364 -0.036218 -0.001833 0.487255 2 C 0.522198 5.032645 0.491239 -0.042784 -0.036691 -0.092878 3 C -0.013364 0.491239 4.891658 0.536984 -0.005889 -0.044446 4 C -0.036218 -0.042784 0.536984 4.978133 0.539130 -0.055711 5 C -0.001833 -0.036691 -0.005889 0.539130 4.535117 0.488794 6 C 0.487255 -0.092878 -0.044446 -0.055711 0.488794 5.159739 7 C 0.290330 -0.044353 0.007703 0.000700 0.003716 -0.027620 8 O -0.090069 0.001052 0.000842 -0.000010 -0.000060 0.004190 9 O -0.088819 0.004701 -0.000056 -0.000001 0.000334 -0.000243 10 H 0.011020 -0.000270 0.000002 0.000001 0.000010 -0.000478 11 H 0.003313 -0.037952 0.356722 -0.041349 0.003594 0.001123 12 H -0.037821 0.356885 -0.042564 0.004225 0.000489 0.005619 13 H 0.000392 0.004731 -0.040789 0.348341 -0.046909 0.006048 14 H -0.028123 0.005708 0.000079 0.005302 -0.048570 0.346278 15 N 0.003699 0.000950 0.004487 -0.071786 0.302181 -0.061805 16 H -0.000090 0.000003 -0.000055 -0.009005 -0.023149 0.005451 17 H -0.000044 0.000001 -0.000148 0.005487 -0.022105 -0.008111 7 8 9 10 11 12 1 C 0.290330 -0.090069 -0.088819 0.011020 0.003313 -0.037821 2 C -0.044353 0.001052 0.004701 -0.000270 -0.037952 0.356885 3 C 0.007703 0.000842 -0.000056 0.000002 0.356722 -0.042564 4 C 0.000700 -0.000010 -0.000001 0.000001 -0.041349 0.004225 5 C 0.003716 -0.000060 0.000334 0.000010 0.003594 0.000489 6 C -0.027620 0.004190 -0.000243 -0.000478 0.001123 0.005619 7 C 4.415135 0.572026 0.273179 -0.008956 -0.000180 -0.009524 8 O 0.572026 8.052427 -0.096100 0.011484 0.000001 0.012348 9 O 0.273179 -0.096100 8.262884 0.220864 0.000000 0.000300 10 H -0.008956 0.011484 0.220864 0.350548 0.000000 -0.000030 11 H -0.000180 0.000001 0.000000 0.000000 0.593649 -0.004431 12 H -0.009524 0.012348 0.000300 -0.000030 -0.004431 0.551038 13 H 0.000009 0.000000 0.000000 0.000000 -0.006005 -0.000154 14 H -0.011414 0.000113 0.010362 -0.000305 0.000017 -0.000159 15 N -0.000127 0.000000 -0.000002 0.000000 -0.000116 0.000006 16 H 0.000002 0.000000 0.000000 0.000000 -0.000008 0.000000 17 H -0.000001 0.000000 -0.000004 0.000000 0.000004 0.000000 13 14 15 16 17 1 C 0.000392 -0.028123 0.003699 -0.000090 -0.000044 2 C 0.004731 0.005708 0.000950 0.000003 0.000001 3 C -0.040789 0.000079 0.004487 -0.000055 -0.000148 4 C 0.348341 0.005302 -0.071786 -0.009005 0.005487 5 C -0.046909 -0.048570 0.302181 -0.023149 -0.022105 6 C 0.006048 0.346278 -0.061805 0.005451 -0.008111 7 C 0.000009 -0.011414 -0.000127 0.000002 -0.000001 8 O 0.000000 0.000113 0.000000 0.000000 0.000000 9 O 0.000000 0.010362 -0.000002 0.000000 -0.000004 10 H 0.000000 -0.000305 0.000000 0.000000 0.000000 11 H -0.006005 0.000017 -0.000116 -0.000008 0.000004 12 H -0.000154 -0.000159 0.000006 0.000000 0.000000 13 H 0.624209 -0.000164 -0.007898 0.005715 -0.000127 14 H -0.000164 0.571748 -0.006844 -0.000109 0.005387 15 N -0.007898 -0.006844 7.004036 0.311958 0.312567 16 H 0.005715 -0.000109 0.311958 0.425504 -0.031161 17 H -0.000127 0.005387 0.312567 -0.031161 0.415409 Mulliken atomic charges: 1 1 C 0.065386 2 C -0.165188 3 C -0.142407 4 C -0.161441 5 C 0.311841 6 C -0.213204 7 C 0.539375 8 O -0.468246 9 O -0.587398 10 H 0.416111 11 H 0.131620 12 H 0.163774 13 H 0.112600 14 H 0.150690 15 N -0.791307 16 H 0.314947 17 H 0.322848 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065386 2 C -0.001414 3 C -0.010787 4 C -0.048841 5 C 0.311841 6 C -0.062513 7 C 0.539375 8 O -0.468246 9 O -0.171288 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.153512 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.105044 2 C -0.142416 3 C 0.065894 4 C -0.102304 5 C 0.472094 6 C -0.120133 7 C 1.254275 8 O -0.755725 9 O -0.716338 10 H 0.302742 11 H 0.014431 12 H 0.072738 13 H 0.005091 14 H 0.053770 15 N -0.663671 16 H 0.178711 17 H 0.185884 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.105044 2 C -0.069677 3 C 0.080325 4 C -0.097213 5 C 0.472094 6 C -0.066363 7 C 1.254275 8 O -0.755725 9 O -0.413596 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.299077 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1537.1851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1152 Y= -1.8333 Z= 1.1187 Tot= 3.0144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0569 YY= -50.7336 ZZ= -59.7499 XY= -4.4944 XZ= -3.7352 YZ= -2.1869 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4566 YY= 2.7799 ZZ= -6.2364 XY= -4.4944 XZ= -3.7352 YZ= -2.1869 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.5555 YYY= -11.1014 ZZZ= 0.9746 XYY= -1.6113 XXY= -34.4547 XXZ= 12.1373 XZZ= 10.9789 YZZ= -3.5661 YYZ= 4.4691 XYZ= 6.6496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1145.1146 YYYY= -490.2020 ZZZZ= -57.4187 XXXY= -82.7169 XXXZ= -41.7306 YYYX= 10.1168 YYYZ= -9.7718 ZZZX= -3.0839 ZZZY= -1.9001 XXYY= -267.0841 XXZZ= -237.3202 YYZZ= -109.3994 XXYZ= -20.7306 YYXZ= -12.8271 ZZXY= -0.6395 N-N= 4.890294272953D+02 E-N=-2.088437853722D+03 KE= 4.717846102424D+02 Exact polarizability: 118.773 2.646 98.144 -0.461 -0.186 31.030 Approx polarizability: 185.347 12.129 170.460 0.418 0.878 47.360 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000953647 0.000176879 0.000000891 2 6 -0.000244090 -0.000091145 -0.000008556 3 6 0.000250656 0.000057326 -0.000000487 4 6 0.000044861 -0.000727721 0.000028367 5 6 0.001256405 0.001685474 0.000097433 6 6 -0.000226911 0.000208551 0.000011753 7 6 0.003636899 -0.000660428 0.000013954 8 8 -0.002255477 -0.000188526 -0.000004454 9 8 -0.001127104 0.000809281 -0.000005815 10 1 0.000426082 -0.000246839 0.000001428 11 1 0.000076213 0.000097803 0.000000674 12 1 0.000100806 -0.000091833 0.000000220 13 1 -0.000260982 0.000040078 0.000008402 14 1 0.000167923 0.000016704 -0.000001298 15 7 -0.001445598 -0.001279983 -0.000727586 16 1 0.000318011 0.000106903 0.000398836 17 1 0.000235954 0.000087475 0.000186238 ------------------------------------------------------------------- Cartesian Forces: Max 0.003636899 RMS 0.000790191 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0294272953 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 489.0294272953 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) = -476.177006552 A.U. after 10 cycles Convg = 0.9319D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 8.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.18969 -19.13223 -14.34574 -10.31613 -10.23607 Alpha occ. eigenvalues -- -10.20338 -10.19670 -10.19514 -10.19207 -10.18736 Alpha occ. eigenvalues -- -1.09791 -1.00634 -0.92354 -0.84620 -0.76421 Alpha occ. eigenvalues -- -0.73373 -0.65947 -0.61501 -0.58244 -0.53168 Alpha occ. eigenvalues -- -0.51673 -0.48776 -0.47111 -0.46236 -0.44106 Alpha occ. eigenvalues -- -0.43254 -0.42927 -0.39522 -0.38423 -0.36490 Alpha occ. eigenvalues -- -0.35467 -0.31924 -0.30726 -0.27208 -0.25767 Alpha occ. eigenvalues -- -0.21037 Alpha virt. eigenvalues -- -0.04202 0.00699 0.06426 0.07940 0.08333 Alpha virt. eigenvalues -- 0.10526 0.12624 0.16047 0.17454 0.17938 Alpha virt. eigenvalues -- 0.19205 0.24750 0.25438 0.29310 0.30294 Alpha virt. eigenvalues -- 0.30993 0.33218 0.37989 0.40580 0.47513 Alpha virt. eigenvalues -- 0.50951 0.52282 0.54752 0.54860 0.56836 Alpha virt. eigenvalues -- 0.58475 0.59358 0.59899 0.60792 0.61551 Alpha virt. eigenvalues -- 0.63103 0.63654 0.66225 0.68444 0.69632 Alpha virt. eigenvalues -- 0.71210 0.75371 0.77707 0.79426 0.80298 Alpha virt. eigenvalues -- 0.82195 0.82857 0.84324 0.87378 0.88112 Alpha virt. eigenvalues -- 0.89725 0.90402 0.92771 0.93439 0.95780 Alpha virt. eigenvalues -- 0.98450 0.99846 1.02859 1.04564 1.05267 Alpha virt. eigenvalues -- 1.07935 1.10783 1.16072 1.18153 1.24874 Alpha virt. eigenvalues -- 1.25644 1.30508 1.31450 1.32571 1.34642 Alpha virt. eigenvalues -- 1.39237 1.40621 1.45741 1.46617 1.48450 Alpha virt. eigenvalues -- 1.49064 1.52596 1.58949 1.68940 1.69657 Alpha virt. eigenvalues -- 1.75946 1.76888 1.78296 1.81422 1.84223 Alpha virt. eigenvalues -- 1.86521 1.89688 1.90022 1.90868 1.93011 Alpha virt. eigenvalues -- 1.93679 1.97922 2.02106 2.06537 2.07348 Alpha virt. eigenvalues -- 2.09492 2.13610 2.18121 2.19013 2.22421 Alpha virt. eigenvalues -- 2.26576 2.28571 2.32073 2.38511 2.42337 Alpha virt. eigenvalues -- 2.44608 2.45329 2.49979 2.55786 2.61304 Alpha virt. eigenvalues -- 2.62667 2.62892 2.69645 2.70134 2.77497 Alpha virt. eigenvalues -- 2.78588 2.80027 2.88803 2.95042 3.00203 Alpha virt. eigenvalues -- 3.09245 3.18309 3.43217 3.82956 3.87299 Alpha virt. eigenvalues -- 4.07969 4.10572 4.12134 4.22640 4.34397 Alpha virt. eigenvalues -- 4.37933 4.49174 4.73596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.910826 0.520770 -0.012929 -0.036081 -0.001384 0.488105 2 C 0.520770 5.039630 0.491624 -0.042759 -0.036169 -0.092887 3 C -0.012929 0.491624 4.893786 0.537301 -0.005909 -0.044415 4 C -0.036081 -0.042759 0.537301 4.976956 0.537483 -0.056434 5 C -0.001384 -0.036169 -0.005909 0.537483 4.524057 0.487447 6 C 0.488105 -0.092887 -0.044415 -0.056434 0.487447 5.159196 7 C 0.293266 -0.044842 0.007642 0.000690 0.003711 -0.028079 8 O -0.090788 0.000774 0.000841 -0.000009 -0.000061 0.004196 9 O -0.087799 0.004704 -0.000055 -0.000001 0.000319 -0.000344 10 H 0.011114 -0.000278 0.000002 0.000001 0.000010 -0.000467 11 H 0.003424 -0.040058 0.355611 -0.041003 0.003602 0.001119 12 H -0.038902 0.355366 -0.044545 0.004382 0.000455 0.005830 13 H 0.000405 0.004664 -0.041154 0.349372 -0.044472 0.006013 14 H -0.028929 0.005577 0.000110 0.005260 -0.046286 0.347483 15 N 0.003648 0.000971 0.004449 -0.071410 0.309670 -0.061717 16 H -0.000096 0.000002 -0.000036 -0.008967 -0.022835 0.005407 17 H -0.000019 -0.000001 -0.000149 0.005427 -0.021853 -0.008146 7 8 9 10 11 12 1 C 0.293266 -0.090788 -0.087799 0.011114 0.003424 -0.038902 2 C -0.044842 0.000774 0.004704 -0.000278 -0.040058 0.355366 3 C 0.007642 0.000841 -0.000055 0.000002 0.355611 -0.044545 4 C 0.000690 -0.000009 -0.000001 0.000001 -0.041003 0.004382 5 C 0.003711 -0.000061 0.000319 0.000010 0.003602 0.000455 6 C -0.028079 0.004196 -0.000344 -0.000467 0.001119 0.005830 7 C 4.414678 0.570142 0.275900 -0.008945 -0.000185 -0.010058 8 O 0.570142 8.067974 -0.096140 0.011470 0.000001 0.012679 9 O 0.275900 -0.096140 8.254572 0.219881 0.000000 0.000303 10 H -0.008945 0.011470 0.219881 0.354742 0.000000 -0.000031 11 H -0.000185 0.000001 0.000000 0.000000 0.604713 -0.004666 12 H -0.010058 0.012679 0.000303 -0.000031 -0.004666 0.570559 13 H 0.000009 0.000000 0.000000 0.000000 -0.005999 -0.000155 14 H -0.011247 0.000111 0.009882 -0.000291 0.000017 -0.000160 15 N -0.000127 0.000000 -0.000002 0.000000 -0.000118 0.000006 16 H 0.000002 0.000000 0.000000 0.000000 -0.000008 0.000000 17 H -0.000001 0.000000 -0.000004 0.000000 0.000004 0.000000 13 14 15 16 17 1 C 0.000405 -0.028929 0.003648 -0.000096 -0.000019 2 C 0.004664 0.005577 0.000971 0.000002 -0.000001 3 C -0.041154 0.000110 0.004449 -0.000036 -0.000149 4 C 0.349372 0.005260 -0.071410 -0.008967 0.005427 5 C -0.044472 -0.046286 0.309670 -0.022835 -0.021853 6 C 0.006013 0.347483 -0.061717 0.005407 -0.008146 7 C 0.000009 -0.011247 -0.000127 0.000002 -0.000001 8 O 0.000000 0.000111 0.000000 0.000000 0.000000 9 O 0.000000 0.009882 -0.000002 0.000000 -0.000004 10 H 0.000000 -0.000291 0.000000 0.000000 0.000000 11 H -0.005999 0.000017 -0.000118 -0.000008 0.000004 12 H -0.000155 -0.000160 0.000006 0.000000 0.000000 13 H 0.613628 -0.000160 -0.007607 0.005455 -0.000119 14 H -0.000160 0.562367 -0.006592 -0.000101 0.005137 15 N -0.007607 -0.006592 6.987753 0.313285 0.313761 16 H 0.005455 -0.000101 0.313285 0.415938 -0.030157 17 H -0.000119 0.005137 0.313761 -0.030157 0.406326 Mulliken atomic charges: 1 1 C 0.065370 2 C -0.167087 3 C -0.142172 4 C -0.160209 5 C 0.312214 6 C -0.212309 7 C 0.537445 8 O -0.481189 9 O -0.581216 10 H 0.412791 11 H 0.123545 12 H 0.148938 13 H 0.120122 14 H 0.157824 15 N -0.785971 16 H 0.322111 17 H 0.329795 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065370 2 C -0.018149 3 C -0.018628 4 C -0.040087 5 C 0.312214 6 C -0.054485 7 C 0.537445 8 O -0.481189 9 O -0.168425 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.134066 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.114637 2 C -0.147744 3 C 0.066734 4 C -0.104339 5 C 0.484186 6 C -0.120119 7 C 1.270274 8 O -0.776845 9 O -0.710951 10 H 0.298655 11 H 0.007875 12 H 0.062244 13 H 0.011263 14 H 0.058307 15 N -0.669651 16 H 0.189235 17 H 0.195515 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.114637 2 C -0.085501 3 C 0.074609 4 C -0.093077 5 C 0.484186 6 C -0.061812 7 C 1.270274 8 O -0.776845 9 O -0.412296 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.284901 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1536.9576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7000 Y= -2.3188 Z= 1.1215 Tot= 3.7315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.6161 YY= -50.8738 ZZ= -59.7445 XY= -4.2840 XZ= -3.7488 YZ= -2.1957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7954 YY= 2.5377 ZZ= -6.3330 XY= -4.2840 XZ= -3.7488 YZ= -2.1957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.0034 YYY= -14.0126 ZZZ= 0.9775 XYY= -2.7991 XXY= -36.4468 XXZ= 12.1883 XZZ= 10.6509 YZZ= -3.8425 YYZ= 4.4874 XYZ= 6.6659 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1138.8795 YYYY= -492.4400 ZZZZ= -57.4107 XXXY= -79.9822 XXXZ= -41.9907 YYYX= 12.1941 YYYZ= -9.8685 ZZZX= -3.1004 ZZZY= -1.9111 XXYY= -265.1975 XXZZ= -236.9299 YYZZ= -109.4827 XXYZ= -20.7902 YYXZ= -12.8770 ZZXY= -0.4741 N-N= 4.890294272953D+02 E-N=-2.088463833049D+03 KE= 4.717834739994D+02 Exact polarizability: 119.268 2.823 98.547 -0.391 -0.122 31.013 Approx polarizability: 186.361 12.587 171.472 0.561 1.027 47.351 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000470688 -0.000308604 -0.000003711 2 6 -0.000284367 0.000384526 0.000001768 3 6 0.000346115 -0.000351292 -0.000006670 4 6 -0.000030550 0.000314970 -0.000001946 5 6 -0.001665137 -0.001127239 -0.000083738 6 6 0.000958301 0.000126969 -0.000033859 7 6 0.000237526 -0.002902164 0.000004763 8 8 0.000446741 0.001391971 0.000002966 9 8 -0.000580299 0.002189138 -0.000005945 10 1 0.000085316 -0.000624596 0.000002042 11 1 -0.000103925 0.000211851 0.000001367 12 1 0.000135892 -0.000060172 0.000000683 13 1 -0.000069329 -0.000100097 0.000002977 14 1 -0.000012420 0.000084106 -0.000008945 15 7 0.001210400 0.001347286 0.000660434 16 1 -0.000100789 -0.000219447 -0.000174706 17 1 -0.000102789 -0.000357208 -0.000357481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902164 RMS 0.000716592 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0294272953 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 489.0294272953 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) = -476.174261527 A.U. after 11 cycles Convg = 0.3072D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 7.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19356 -19.13185 -14.35001 -10.31620 -10.23562 Alpha occ. eigenvalues -- -10.20183 -10.19248 -10.19243 -10.19121 -10.18348 Alpha occ. eigenvalues -- -1.10036 -1.00721 -0.92654 -0.84464 -0.76219 Alpha occ. eigenvalues -- -0.73243 -0.65955 -0.61361 -0.58326 -0.53170 Alpha occ. eigenvalues -- -0.51886 -0.48633 -0.47169 -0.46257 -0.44230 Alpha occ. eigenvalues -- -0.43060 -0.42789 -0.39550 -0.38413 -0.36204 Alpha occ. eigenvalues -- -0.35184 -0.32072 -0.30754 -0.27168 -0.25527 Alpha occ. eigenvalues -- -0.21059 Alpha virt. eigenvalues -- -0.04078 0.00932 0.06306 0.07459 0.07679 Alpha virt. eigenvalues -- 0.11015 0.12079 0.16653 0.17521 0.18086 Alpha virt. eigenvalues -- 0.19893 0.24773 0.25492 0.29467 0.30594 Alpha virt. eigenvalues -- 0.31142 0.33124 0.38143 0.40670 0.47588 Alpha virt. eigenvalues -- 0.51082 0.52455 0.54930 0.55018 0.57130 Alpha virt. eigenvalues -- 0.58378 0.59562 0.60035 0.60941 0.61930 Alpha virt. eigenvalues -- 0.63282 0.63821 0.66540 0.68394 0.69489 Alpha virt. eigenvalues -- 0.71123 0.75055 0.77901 0.79215 0.80129 Alpha virt. eigenvalues -- 0.82138 0.83501 0.84655 0.87431 0.88016 Alpha virt. eigenvalues -- 0.89504 0.90203 0.92708 0.93053 0.95935 Alpha virt. eigenvalues -- 0.98410 1.00065 1.02699 1.04619 1.05099 Alpha virt. eigenvalues -- 1.07996 1.10969 1.16441 1.18308 1.25057 Alpha virt. eigenvalues -- 1.25733 1.30516 1.31509 1.32485 1.34535 Alpha virt. eigenvalues -- 1.39142 1.40559 1.45911 1.46953 1.48737 Alpha virt. eigenvalues -- 1.49285 1.52534 1.58856 1.68931 1.69365 Alpha virt. eigenvalues -- 1.75988 1.76961 1.78274 1.81340 1.84265 Alpha virt. eigenvalues -- 1.86562 1.89765 1.90044 1.90945 1.93052 Alpha virt. eigenvalues -- 1.93734 1.98106 2.02220 2.06644 2.07404 Alpha virt. eigenvalues -- 2.09521 2.13740 2.18180 2.19125 2.22617 Alpha virt. eigenvalues -- 2.26721 2.28753 2.32026 2.38332 2.42212 Alpha virt. eigenvalues -- 2.44470 2.45270 2.49915 2.55673 2.61508 Alpha virt. eigenvalues -- 2.62876 2.63047 2.69625 2.70217 2.77436 Alpha virt. eigenvalues -- 2.78830 2.80153 2.88895 2.95116 3.00306 Alpha virt. eigenvalues -- 3.09246 3.18393 3.43419 3.82490 3.86995 Alpha virt. eigenvalues -- 4.08157 4.10810 4.12338 4.22680 4.34653 Alpha virt. eigenvalues -- 4.38085 4.49214 4.73768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909965 0.522991 -0.012760 -0.036581 -0.001246 0.485285 2 C 0.522991 5.029692 0.492019 -0.042731 -0.036705 -0.091757 3 C -0.012760 0.492019 4.885293 0.537383 -0.006332 -0.044295 4 C -0.036581 -0.042731 0.537383 4.972335 0.537386 -0.055355 5 C -0.001246 -0.036705 -0.006332 0.537386 4.533617 0.491503 6 C 0.485285 -0.091757 -0.044295 -0.055355 0.491503 5.163005 7 C 0.294001 -0.045369 0.007742 0.000652 0.003775 -0.028798 8 O -0.089993 0.000665 0.000825 -0.000010 -0.000059 0.004210 9 O -0.087404 0.004619 -0.000057 0.000000 0.000307 -0.000507 10 H 0.011254 -0.000276 0.000002 0.000001 0.000011 -0.000503 11 H 0.003232 -0.037097 0.358629 -0.039013 0.003448 0.001133 12 H -0.038996 0.358048 -0.041399 0.004213 0.000498 0.005535 13 H 0.000428 0.004578 -0.038318 0.351114 -0.046270 0.005832 14 H -0.030061 0.005850 0.000024 0.005476 -0.049354 0.344926 15 N 0.003772 0.000939 0.004448 -0.071130 0.302805 -0.062595 16 H -0.000085 0.000002 -0.000045 -0.008674 -0.022461 0.005373 17 H -0.000054 0.000002 -0.000155 0.005553 -0.022766 -0.008406 7 8 9 10 11 12 1 C 0.294001 -0.089993 -0.087404 0.011254 0.003232 -0.038996 2 C -0.045369 0.000665 0.004619 -0.000276 -0.037097 0.358048 3 C 0.007742 0.000825 -0.000057 0.000002 0.358629 -0.041399 4 C 0.000652 -0.000010 0.000000 0.000001 -0.039013 0.004213 5 C 0.003775 -0.000059 0.000307 0.000011 0.003448 0.000498 6 C -0.028798 0.004210 -0.000507 -0.000503 0.001133 0.005535 7 C 4.424483 0.572160 0.267218 -0.009049 -0.000179 -0.009647 8 O 0.572160 8.055772 -0.096287 0.012315 0.000001 0.011792 9 O 0.267218 -0.096287 8.274046 0.217684 0.000000 0.000293 10 H -0.009049 0.012315 0.217684 0.362081 0.000000 -0.000030 11 H -0.000179 0.000001 0.000000 0.000000 0.573654 -0.004312 12 H -0.009647 0.011792 0.000293 -0.000030 -0.004312 0.548858 13 H 0.000009 0.000000 0.000000 0.000000 -0.005661 -0.000150 14 H -0.011899 0.000111 0.010320 -0.000317 0.000017 -0.000160 15 N -0.000128 0.000000 -0.000002 0.000000 -0.000113 0.000006 16 H 0.000002 0.000000 0.000000 0.000000 -0.000008 0.000000 17 H -0.000001 0.000000 -0.000004 0.000000 0.000004 0.000000 13 14 15 16 17 1 C 0.000428 -0.030061 0.003772 -0.000085 -0.000054 2 C 0.004578 0.005850 0.000939 0.000002 0.000002 3 C -0.038318 0.000024 0.004448 -0.000045 -0.000155 4 C 0.351114 0.005476 -0.071130 -0.008674 0.005553 5 C -0.046270 -0.049354 0.302805 -0.022461 -0.022766 6 C 0.005832 0.344926 -0.062595 0.005373 -0.008406 7 C 0.000009 -0.011899 -0.000128 0.000002 -0.000001 8 O 0.000000 0.000111 0.000000 0.000000 0.000000 9 O 0.000000 0.010320 -0.000002 0.000000 -0.000004 10 H 0.000000 -0.000317 0.000000 0.000000 0.000000 11 H -0.005661 0.000017 -0.000113 -0.000008 0.000004 12 H -0.000150 -0.000160 0.000006 0.000000 0.000000 13 H 0.603088 -0.000163 -0.007599 0.005496 -0.000118 14 H -0.000163 0.588140 -0.007077 -0.000114 0.005574 15 N -0.007599 -0.007077 7.003070 0.313108 0.311548 16 H 0.005496 -0.000114 0.313108 0.417262 -0.031122 17 H -0.000118 0.005574 0.311548 -0.031122 0.422879 Mulliken atomic charges: 1 1 C 0.066255 2 C -0.165470 3 C -0.143003 4 C -0.160618 5 C 0.311843 6 C -0.214584 7 C 0.535029 8 O -0.471500 9 O -0.590226 10 H 0.406829 11 H 0.146266 12 H 0.165452 13 H 0.127735 14 H 0.138708 15 N -0.791049 16 H 0.321267 17 H 0.317068 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066255 2 C -0.000018 3 C 0.003262 4 C -0.032883 5 C 0.311843 6 C -0.075876 7 C 0.535029 8 O -0.471500 9 O -0.183397 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.152715 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.127674 2 C -0.134831 3 C 0.064288 4 C -0.095940 5 C 0.466713 6 C -0.114315 7 C 1.270900 8 O -0.766770 9 O -0.716413 10 H 0.289449 11 H 0.026655 12 H 0.072993 13 H 0.016900 14 H 0.045295 15 N -0.663014 16 H 0.185890 17 H 0.179876 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.127674 2 C -0.061838 3 C 0.090943 4 C -0.079040 5 C 0.466713 6 C -0.069021 7 C 1.270900 8 O -0.766770 9 O -0.426965 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.297248 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1536.8834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6749 Y= -1.3740 Z= 1.1200 Tot= 3.2089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8680 YY= -50.5272 ZZ= -59.7394 XY= -4.7128 XZ= -3.7446 YZ= -2.1809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5102 YY= 2.8509 ZZ= -6.3612 XY= -4.7128 XZ= -3.7446 YZ= -2.1809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5542 YYY= -8.1495 ZZZ= 0.9768 XYY= -2.9961 XXY= -32.5383 XXZ= 12.1877 XZZ= 10.6719 YZZ= -3.3173 YYZ= 4.4501 XYZ= 6.6440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1142.3761 YYYY= -487.1189 ZZZZ= -57.3933 XXXY= -82.4654 XXXZ= -41.9920 YYYX= 7.9117 YYYZ= -9.6807 ZZZX= -3.0958 ZZZY= -1.8933 XXYY= -266.8006 XXZZ= -237.1075 YYZZ= -109.2409 XXYZ= -20.7509 YYXZ= -12.7844 ZZXY= -0.8191 N-N= 4.890294272953D+02 E-N=-2.088487294161D+03 KE= 4.717894644609D+02 Exact polarizability: 119.344 2.414 98.149 -0.442 -0.199 31.027 Approx polarizability: 186.502 11.515 170.477 0.451 0.851 47.358 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000458463 0.000183413 -0.000000530 2 6 0.000229538 -0.000313791 -0.000008809 3 6 -0.000261117 0.000360213 0.000006052 4 6 0.000007842 -0.000355220 -0.000000093 5 6 0.001569087 0.001135259 0.000080036 6 6 -0.000835848 -0.000062560 0.000037259 7 6 -0.000275859 0.002952847 0.000005172 8 8 -0.000420253 -0.001371940 0.000000501 9 8 0.000547961 -0.002259203 -0.000001932 10 1 -0.000052428 0.000623248 0.000002195 11 1 0.000086667 -0.000177798 -0.000005486 12 1 -0.000112655 0.000074404 -0.000000684 13 1 0.000063030 0.000114423 -0.000003428 14 1 -0.000001303 -0.000123496 0.000007811 15 7 -0.001193472 -0.001316090 -0.000648407 16 1 0.000073262 0.000225467 0.000165383 17 1 0.000117086 0.000310823 0.000364962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952847 RMS 0.000711584 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0294272953 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 489.0294272953 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) = -476.174680536 A.U. after 9 cycles Convg = 0.9168D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 7.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19164 -19.13206 -14.34808 -10.31619 -10.23589 Alpha occ. eigenvalues -- -10.20262 -10.19419 -10.19361 -10.19226 -10.18543 Alpha occ. eigenvalues -- -1.09913 -1.00680 -0.92525 -0.84547 -0.76322 Alpha occ. eigenvalues -- -0.73315 -0.65952 -0.61433 -0.58293 -0.53172 Alpha occ. eigenvalues -- -0.51795 -0.48708 -0.47144 -0.46254 -0.44168 Alpha occ. eigenvalues -- -0.43156 -0.42873 -0.39538 -0.38413 -0.36354 Alpha occ. eigenvalues -- -0.35332 -0.31992 -0.30738 -0.27190 -0.25649 Alpha occ. eigenvalues -- -0.21041 Alpha virt. eigenvalues -- -0.04142 0.00814 0.06355 0.07671 0.07970 Alpha virt. eigenvalues -- 0.10767 0.12269 0.16361 0.17501 0.17999 Alpha virt. eigenvalues -- 0.19480 0.24762 0.25464 0.29389 0.30433 Alpha virt. eigenvalues -- 0.31057 0.33163 0.38065 0.40618 0.47545 Alpha virt. eigenvalues -- 0.51018 0.52370 0.54793 0.54991 0.56974 Alpha virt. eigenvalues -- 0.58422 0.59452 0.60005 0.60865 0.61726 Alpha virt. eigenvalues -- 0.63131 0.63776 0.66389 0.68431 0.69607 Alpha virt. eigenvalues -- 0.71095 0.75222 0.77799 0.79332 0.80203 Alpha virt. eigenvalues -- 0.82198 0.83180 0.84459 0.87504 0.87906 Alpha virt. eigenvalues -- 0.89560 0.90291 0.92729 0.93238 0.95861 Alpha virt. eigenvalues -- 0.98419 0.99960 1.02829 1.04576 1.05211 Alpha virt. eigenvalues -- 1.07950 1.10872 1.16259 1.18215 1.24976 Alpha virt. eigenvalues -- 1.25686 1.30512 1.31474 1.32524 1.34588 Alpha virt. eigenvalues -- 1.39170 1.40589 1.45832 1.46778 1.48592 Alpha virt. eigenvalues -- 1.49171 1.52563 1.58891 1.68934 1.69512 Alpha virt. eigenvalues -- 1.75968 1.76922 1.78282 1.81377 1.84240 Alpha virt. eigenvalues -- 1.86537 1.89728 1.90028 1.90899 1.93031 Alpha virt. eigenvalues -- 1.93708 1.98013 2.02160 2.06591 2.07372 Alpha virt. eigenvalues -- 2.09502 2.13673 2.18147 2.19066 2.22516 Alpha virt. eigenvalues -- 2.26640 2.28660 2.32047 2.38421 2.42271 Alpha virt. eigenvalues -- 2.44537 2.45296 2.49944 2.55730 2.61407 Alpha virt. eigenvalues -- 2.62772 2.62963 2.69633 2.70173 2.77466 Alpha virt. eigenvalues -- 2.78709 2.80084 2.88846 2.95077 3.00251 Alpha virt. eigenvalues -- 3.09243 3.18349 3.43315 3.82715 3.87145 Alpha virt. eigenvalues -- 4.08065 4.10688 4.12233 4.22658 4.34523 Alpha virt. eigenvalues -- 4.38007 4.49192 4.73680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.910403 0.521885 -0.012797 -0.036347 -0.001196 0.486456 2 C 0.521885 5.034615 0.491744 -0.042697 -0.036434 -0.092312 3 C -0.012797 0.491744 4.889475 0.537278 -0.006071 -0.044352 4 C -0.036347 -0.042697 0.537278 4.975268 0.537072 -0.056157 5 C -0.001196 -0.036434 -0.006071 0.537072 4.530353 0.488930 6 C 0.486456 -0.092312 -0.044352 -0.056157 0.488930 5.162085 7 C 0.293668 -0.045095 0.007695 0.000668 0.003746 -0.028472 8 O -0.090377 0.000719 0.000833 -0.000009 -0.000060 0.004205 9 O -0.087603 0.004662 -0.000056 0.000000 0.000313 -0.000428 10 H 0.011183 -0.000277 0.000002 0.000001 0.000011 -0.000485 11 H 0.003331 -0.038572 0.357272 -0.040035 0.003531 0.001124 12 H -0.038974 0.356789 -0.042977 0.004303 0.000473 0.005688 13 H 0.000416 0.004616 -0.039729 0.350255 -0.045280 0.005924 14 H -0.029498 0.005705 0.000069 0.005365 -0.047699 0.346297 15 N 0.003701 0.000959 0.004432 -0.071323 0.306748 -0.062247 16 H -0.000092 0.000003 -0.000045 -0.009062 -0.022541 0.005468 17 H -0.000038 0.000002 -0.000153 0.005562 -0.022169 -0.008516 7 8 9 10 11 12 1 C 0.293668 -0.090377 -0.087603 0.011183 0.003331 -0.038974 2 C -0.045095 0.000719 0.004662 -0.000277 -0.038572 0.356789 3 C 0.007695 0.000833 -0.000056 0.000002 0.357272 -0.042977 4 C 0.000668 -0.000009 0.000000 0.000001 -0.040035 0.004303 5 C 0.003746 -0.000060 0.000313 0.000011 0.003531 0.000473 6 C -0.028472 0.004205 -0.000428 -0.000485 0.001124 0.005688 7 C 4.419600 0.571106 0.271570 -0.009003 -0.000182 -0.009851 8 O 0.571106 8.061916 -0.096210 0.011886 0.000001 0.012231 9 O 0.271570 -0.096210 8.264297 0.218814 0.000000 0.000298 10 H -0.009003 0.011886 0.218814 0.358368 0.000000 -0.000030 11 H -0.000182 0.000001 0.000000 0.000000 0.589023 -0.004489 12 H -0.009851 0.012231 0.000298 -0.000030 -0.004489 0.559659 13 H 0.000009 0.000000 0.000000 0.000000 -0.005828 -0.000153 14 H -0.011560 0.000111 0.010098 -0.000304 0.000017 -0.000160 15 N -0.000127 0.000000 -0.000002 0.000000 -0.000115 0.000006 16 H 0.000002 0.000000 0.000000 0.000000 -0.000008 0.000000 17 H -0.000001 0.000000 -0.000004 0.000000 0.000004 0.000000 13 14 15 16 17 1 C 0.000416 -0.029498 0.003701 -0.000092 -0.000038 2 C 0.004616 0.005705 0.000959 0.000003 0.000002 3 C -0.039729 0.000069 0.004432 -0.000045 -0.000153 4 C 0.350255 0.005365 -0.071323 -0.009062 0.005562 5 C -0.045280 -0.047699 0.306748 -0.022541 -0.022169 6 C 0.005924 0.346297 -0.062247 0.005468 -0.008516 7 C 0.000009 -0.011560 -0.000127 0.000002 -0.000001 8 O 0.000000 0.000111 0.000000 0.000000 0.000000 9 O 0.000000 0.010098 -0.000002 0.000000 -0.000004 10 H 0.000000 -0.000304 0.000000 0.000000 0.000000 11 H -0.005828 0.000017 -0.000115 -0.000008 0.000004 12 H -0.000153 -0.000160 0.000006 0.000000 0.000000 13 H 0.608104 -0.000162 -0.007637 0.005503 -0.000119 14 H -0.000162 0.574809 -0.006860 -0.000107 0.005374 15 N -0.007637 -0.006860 6.990770 0.312792 0.312353 16 H 0.005503 -0.000107 0.312792 0.419639 -0.031022 17 H -0.000119 0.005374 0.312353 -0.031022 0.417298 Mulliken atomic charges: 1 1 C 0.065880 2 C -0.166311 3 C -0.142619 4 C -0.160140 5 C 0.310273 6 C -0.213206 7 C 0.536229 8 O -0.476350 9 O -0.585748 10 H 0.409835 11 H 0.134928 12 H 0.157186 13 H 0.124081 14 H 0.148507 15 N -0.783448 16 H 0.319471 17 H 0.321432 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065880 2 C -0.009124 3 C -0.007691 4 C -0.036059 5 C 0.310273 6 C -0.064700 7 C 0.536229 8 O -0.476350 9 O -0.175914 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.142545 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.120949 2 C -0.141474 3 C 0.065626 4 C -0.100324 5 C 0.475138 6 C -0.117455 7 C 1.270666 8 O -0.771824 9 O -0.713751 10 H 0.294086 11 H 0.017284 12 H 0.067612 13 H 0.014177 14 H 0.051933 15 N -0.661695 16 H 0.185249 17 H 0.185701 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.120949 2 C -0.073862 3 C 0.082910 4 C -0.086147 5 C 0.475138 6 C -0.065522 7 C 1.270666 8 O -0.771824 9 O -0.419665 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.290746 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1536.9373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6849 Y= -1.8451 Z= 0.9718 Tot= 3.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7578 YY= -50.7075 ZZ= -59.7417 XY= -4.5045 XZ= -3.7059 YZ= -2.2014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6445 YY= 2.6948 ZZ= -6.3393 XY= -4.5045 XZ= -3.7059 YZ= -2.2014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.6741 YYY= -11.0398 ZZZ= 0.8004 XYY= -2.8774 XXY= -34.4688 XXZ= 11.5873 XZZ= 10.6607 YZZ= -3.5815 YYZ= 4.1867 XYZ= 6.6352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1141.1529 YYYY= -489.8950 ZZZZ= -57.4020 XXXY= -81.3515 XXXZ= -41.6963 YYYX= 9.9505 YYYZ= -9.8739 ZZZX= -3.0353 ZZZY= -1.9198 XXYY= -266.0487 XXZZ= -237.0236 YYZZ= -109.3643 XXYZ= -20.6075 YYXZ= -12.6356 ZZXY= -0.6453 N-N= 4.890294272953D+02 E-N=-2.088471535058D+03 KE= 4.717869762613D+02 Exact polarizability: 119.343 2.641 98.379 -0.426 -0.167 31.024 Approx polarizability: 186.486 12.083 171.032 0.493 0.930 47.363 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020485 -0.000056074 -0.000054498 2 6 -0.000025255 0.000031364 0.000241406 3 6 0.000041304 -0.000006663 0.000184574 4 6 -0.000027084 -0.000012345 0.000286868 5 6 -0.000108196 -0.000048720 -0.000266184 6 6 0.000074085 0.000012666 0.000300451 7 6 -0.000015415 0.000021108 -0.000576759 8 8 0.000008638 0.000001494 0.000694621 9 8 -0.000013138 -0.000023266 0.000713665 10 1 0.000011686 0.000001420 -0.000644699 11 1 -0.000006461 -0.000000939 -0.000211995 12 1 0.000007624 -0.000000472 -0.000228955 13 1 -0.000004103 0.000005341 -0.000214427 14 1 -0.000008301 -0.000009127 -0.000224282 15 7 0.000165922 0.000147057 0.000992510 16 1 -0.000108387 0.000033660 -0.000495161 17 1 0.000027565 -0.000096504 -0.000497133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992510 RMS 0.000274807 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. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 489.0294272953 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 489.0294272953 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) = -476.176347134 A.U. after 9 cycles Convg = 0.9274D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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= 6.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 82.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19160 -19.13202 -14.34762 -10.31615 -10.23579 Alpha occ. eigenvalues -- -10.20258 -10.19414 -10.19357 -10.19222 -10.18540 Alpha occ. eigenvalues -- -1.09910 -1.00677 -0.92477 -0.84534 -0.76317 Alpha occ. eigenvalues -- -0.73299 -0.65946 -0.61423 -0.58276 -0.53158 Alpha occ. eigenvalues -- -0.51758 -0.48696 -0.47135 -0.46238 -0.44165 Alpha occ. eigenvalues -- -0.43146 -0.42859 -0.39534 -0.38416 -0.36348 Alpha occ. eigenvalues -- -0.35327 -0.31998 -0.30747 -0.27186 -0.25646 Alpha occ. eigenvalues -- -0.21057 Alpha virt. eigenvalues -- -0.04138 0.00822 0.06420 0.07749 0.08038 Alpha virt. eigenvalues -- 0.10805 0.12406 0.16368 0.17545 0.18017 Alpha virt. eigenvalues -- 0.19491 0.24767 0.25464 0.29402 0.30445 Alpha virt. eigenvalues -- 0.31070 0.33174 0.38063 0.40632 0.47556 Alpha virt. eigenvalues -- 0.51014 0.52370 0.54835 0.54948 0.56998 Alpha virt. eigenvalues -- 0.58436 0.59454 0.59985 0.60847 0.61732 Alpha virt. eigenvalues -- 0.63231 0.63719 0.66385 0.68417 0.69513 Alpha virt. eigenvalues -- 0.71222 0.75217 0.77803 0.79315 0.80216 Alpha virt. eigenvalues -- 0.82194 0.83184 0.84463 0.87572 0.88002 Alpha virt. eigenvalues -- 0.89654 0.90307 0.92744 0.93255 0.95850 Alpha virt. eigenvalues -- 0.98427 0.99954 1.02727 1.04605 1.05162 Alpha virt. eigenvalues -- 1.07974 1.10875 1.16262 1.18236 1.24958 Alpha virt. eigenvalues -- 1.25695 1.30513 1.31486 1.32533 1.34587 Alpha virt. eigenvalues -- 1.39211 1.40592 1.45817 1.46797 1.48597 Alpha virt. eigenvalues -- 1.49173 1.52568 1.58914 1.68939 1.69515 Alpha virt. eigenvalues -- 1.75969 1.76930 1.78285 1.81386 1.84249 Alpha virt. eigenvalues -- 1.86547 1.89738 1.90039 1.90907 1.93037 Alpha virt. eigenvalues -- 1.93700 1.98012 2.02166 2.06595 2.07379 Alpha virt. eigenvalues -- 2.09514 2.13679 2.18155 2.19071 2.22520 Alpha virt. eigenvalues -- 2.26658 2.28666 2.32054 2.38425 2.42279 Alpha virt. eigenvalues -- 2.44544 2.45301 2.49949 2.55730 2.61411 Alpha virt. eigenvalues -- 2.62776 2.62968 2.69641 2.70175 2.77471 Alpha virt. eigenvalues -- 2.78714 2.80090 2.88853 2.95082 3.00257 Alpha virt. eigenvalues -- 3.09248 3.18353 3.43321 3.82735 3.87150 Alpha virt. eigenvalues -- 4.08069 4.10692 4.12238 4.22661 4.34529 Alpha virt. eigenvalues -- 4.38011 4.49196 4.73684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.910352 0.522007 -0.012879 -0.036340 -0.001415 0.486870 2 C 0.522007 5.034461 0.491892 -0.042786 -0.036438 -0.092340 3 C -0.012879 0.491892 4.889424 0.537402 -0.006155 -0.044359 4 C -0.036340 -0.042786 0.537402 4.973887 0.537909 -0.055600 5 C -0.001415 -0.036438 -0.006155 0.537909 4.527122 0.489996 6 C 0.486870 -0.092340 -0.044359 -0.055600 0.489996 5.160112 7 C 0.293576 -0.045111 0.007687 0.000675 0.003737 -0.028387 8 O -0.090388 0.000724 0.000833 -0.000009 -0.000060 0.004202 9 O -0.087607 0.004662 -0.000056 0.000000 0.000313 -0.000424 10 H 0.011183 -0.000277 0.000002 0.000001 0.000011 -0.000485 11 H 0.003321 -0.038534 0.357217 -0.039962 0.003518 0.001129 12 H -0.038946 0.356773 -0.042924 0.004290 0.000480 0.005673 13 H 0.000417 0.004626 -0.039733 0.350268 -0.045480 0.005922 14 H -0.029497 0.005718 0.000067 0.005368 -0.047891 0.346292 15 N 0.003723 0.000951 0.004468 -0.071232 0.305723 -0.062068 16 H -0.000089 0.000002 -0.000036 -0.008586 -0.022748 0.005312 17 H -0.000034 0.000000 -0.000151 0.005419 -0.022439 -0.008033 7 8 9 10 11 12 1 C 0.293576 -0.090388 -0.087607 0.011183 0.003321 -0.038946 2 C -0.045111 0.000724 0.004662 -0.000277 -0.038534 0.356773 3 C 0.007687 0.000833 -0.000056 0.000002 0.357217 -0.042924 4 C 0.000675 -0.000009 0.000000 0.000001 -0.039962 0.004290 5 C 0.003737 -0.000060 0.000313 0.000011 0.003518 0.000480 6 C -0.028387 0.004202 -0.000424 -0.000485 0.001129 0.005673 7 C 4.419563 0.571146 0.271574 -0.009002 -0.000182 -0.009842 8 O 0.571146 8.061872 -0.096210 0.011886 0.000001 0.012228 9 O 0.271574 -0.096210 8.264286 0.218808 0.000000 0.000298 10 H -0.009002 0.011886 0.218808 0.358386 0.000000 -0.000030 11 H -0.000182 0.000001 0.000000 0.000000 0.588854 -0.004481 12 H -0.009842 0.012228 0.000298 -0.000030 -0.004481 0.559489 13 H 0.000009 0.000000 0.000000 0.000000 -0.005825 -0.000153 14 H -0.011571 0.000111 0.010104 -0.000304 0.000017 -0.000160 15 N -0.000128 0.000000 -0.000002 0.000000 -0.000116 0.000006 16 H 0.000002 0.000000 0.000000 0.000000 -0.000008 0.000000 17 H -0.000001 0.000000 -0.000004 0.000000 0.000004 0.000000 13 14 15 16 17 1 C 0.000417 -0.029497 0.003723 -0.000089 -0.000034 2 C 0.004626 0.005718 0.000951 0.000002 0.000000 3 C -0.039733 0.000067 0.004468 -0.000036 -0.000151 4 C 0.350268 0.005368 -0.071232 -0.008586 0.005419 5 C -0.045480 -0.047891 0.305723 -0.022748 -0.022439 6 C 0.005922 0.346292 -0.062068 0.005312 -0.008033 7 C 0.000009 -0.011571 -0.000128 0.000002 -0.000001 8 O 0.000000 0.000111 0.000000 0.000000 0.000000 9 O 0.000000 0.010104 -0.000002 0.000000 -0.000004 10 H 0.000000 -0.000304 0.000000 0.000000 0.000000 11 H -0.005825 0.000017 -0.000116 -0.000008 0.000004 12 H -0.000153 -0.000160 0.000006 0.000000 0.000000 13 H 0.608560 -0.000162 -0.007571 0.005447 -0.000119 14 H -0.000162 0.575336 -0.006799 -0.000108 0.005328 15 N -0.007571 -0.006799 7.000039 0.313596 0.313086 16 H 0.005447 -0.000108 0.313596 0.413597 -0.030258 17 H -0.000119 0.005328 0.313086 -0.030258 0.411719 Mulliken atomic charges: 1 1 C 0.065747 2 C -0.166329 3 C -0.142700 4 C -0.160704 5 C 0.313817 6 C -0.213813 7 C 0.536255 8 O -0.476335 9 O -0.585741 10 H 0.409821 11 H 0.135048 12 H 0.157300 13 H 0.123794 14 H 0.148151 15 N -0.793676 16 H 0.323878 17 H 0.325486 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.065747 2 C -0.009028 3 C -0.007652 4 C -0.036910 5 C 0.313817 6 C -0.065662 7 C 0.536255 8 O -0.476335 9 O -0.175920 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.144312 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.121362 2 C -0.141086 3 C 0.065173 4 C -0.099839 5 C 0.475814 6 C -0.117039 7 C 1.270604 8 O -0.771776 9 O -0.713763 10 H 0.294071 11 H 0.017363 12 H 0.067665 13 H 0.013994 14 H 0.051751 15 N -0.671179 16 H 0.189833 17 H 0.189776 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.121362 2 C -0.073421 3 C 0.082536 4 C -0.085845 5 C 0.475814 6 C -0.065288 7 C 1.270604 8 O -0.771776 9 O -0.419692 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.291570 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1536.9002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6889 Y= -1.8467 Z= 1.2698 Tot= 3.5004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7273 YY= -50.6877 ZZ= -59.7421 XY= -4.4944 XZ= -3.7880 YZ= -2.1755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6584 YY= 2.6980 ZZ= -6.3564 XY= -4.4944 XZ= -3.7880 YZ= -2.1755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.8696 YYY= -11.1120 ZZZ= 1.1542 XYY= -2.9208 XXY= -34.5088 XXZ= 12.7899 XZZ= 10.6627 YZZ= -3.5777 YYZ= 4.7518 XYZ= 6.6757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1140.1140 YYYY= -489.5735 ZZZZ= -57.4020 XXXY= -81.1240 XXXZ= -42.2895 YYYX= 10.1433 YYYZ= -9.6776 ZZZX= -3.1615 ZZZY= -1.8850 XXYY= -265.9328 XXZZ= -237.0145 YYZZ= -109.3559 XXYZ= -20.9361 YYXZ= -13.0283 ZZXY= -0.6493 N-N= 4.890294272953D+02 E-N=-2.088480002390D+03 KE= 4.717859192127D+02 Exact polarizability: 119.255 2.590 98.303 -0.407 -0.154 31.016 Approx polarizability: 186.346 11.994 170.882 0.517 0.948 47.346 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003109 -0.000052095 0.000050450 2 6 -0.000033416 0.000025070 -0.000247864 3 6 0.000048627 0.000020986 -0.000184463 4 6 0.000012541 -0.000043204 -0.000288512 5 6 0.000029457 0.000074659 0.000262825 6 6 0.000037360 0.000049535 -0.000295395 7 6 -0.000015901 0.000029367 0.000586203 8 8 0.000010718 0.000001405 -0.000691032 9 8 -0.000010272 -0.000027143 -0.000721451 10 1 0.000010988 0.000002298 0.000648899 11 1 -0.000003013 -0.000002768 0.000207663 12 1 0.000006041 -0.000002066 0.000228649 13 1 0.000000710 0.000004017 0.000213235 14 1 -0.000009463 -0.000003979 0.000222517 15 7 -0.000154413 -0.000131830 -0.000982270 16 1 0.000085428 -0.000027263 0.000490153 17 1 -0.000018501 0.000083011 0.000500391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982270 RMS 0.000273849 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.6876503729D-03 Isotropic polarizability= 82.89 Bohr**3. 1 2 3 1 0.119309D+03 2 0.261525D+01 0.983431D+02 3 -0.416564D+00 -0.160311D+00 0.310198D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.7777816521D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 14 D= 5.5932608958D-03 Max difference in off-diagonal hyperpolarizabilities= 1.8993499571D-01 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.298152D+03 K= 2 block: 1 2 1 -0.201676D+02 2 0.108029D+03 0.105515D+03 K= 3 block: 1 2 3 1 0.233166D+02 2 0.136278D+02 0.202853D+02 3 -0.509589D+01 -0.357495D+01 0.204604D+01 Full mass-weighted force constant matrix: Low frequencies --- 0.0005 0.0010 0.0011 4.5702 6.0802 14.7935 Low frequencies --- 62.2110 154.9583 187.1697 Diagonal vibrational polarizability: 26.6688437 22.0942689 28.0756301 Diagonal vibrational hyperpolarizability: -130.6652386 -51.8875043 43.0781562 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 -- 62.1878 154.9430 187.1667 Red. masses -- 9.1568 4.4884 5.5277 Frc consts -- 0.0209 0.0635 0.1141 IR Inten -- 0.6873 1.8171 0.4885 Raman Activ -- 0.3917 3.0785 0.4130 Depolar (P) -- 0.7497 0.7498 0.7335 Depolar (U) -- 0.8570 0.8570 0.8463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.28 -0.02 -0.18 0.00 2 6 0.00 0.00 -0.14 0.00 0.00 0.17 0.06 -0.17 0.00 3 6 0.00 0.00 -0.20 0.00 0.00 -0.07 0.10 -0.05 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 -0.18 0.04 0.03 0.00 5 6 0.00 0.00 0.06 0.00 0.00 0.03 -0.07 0.00 0.00 6 6 0.00 0.00 0.07 0.00 0.00 0.31 -0.09 -0.14 0.00 7 6 0.00 0.00 0.05 0.00 0.00 0.03 0.03 -0.01 0.00 8 8 0.00 0.00 0.49 0.00 0.00 -0.16 -0.14 0.18 0.00 9 8 0.00 0.00 -0.46 0.00 0.00 -0.14 0.31 0.05 0.00 10 1 0.00 0.00 -0.32 0.00 0.00 -0.38 0.33 0.27 0.01 11 1 0.00 0.00 -0.32 0.00 0.00 -0.22 0.19 -0.02 0.00 12 1 0.00 0.00 -0.19 0.00 0.00 0.15 0.12 -0.24 0.00 13 1 0.00 0.00 -0.12 0.00 0.00 -0.45 0.06 0.09 0.00 14 1 0.00 0.00 0.16 0.00 0.00 0.41 -0.16 -0.16 0.00 15 7 0.00 -0.01 0.22 0.01 0.00 -0.10 -0.23 0.15 0.00 16 1 0.01 0.04 0.22 -0.07 0.02 -0.33 -0.18 0.32 0.00 17 1 0.01 0.03 0.32 -0.07 0.02 0.03 -0.40 0.10 0.01 4 5 6 A A A Frequencies -- 230.8870 302.1704 367.1229 Red. masses -- 3.6384 1.0499 5.2112 Frc consts -- 0.1143 0.0565 0.4138 IR Inten -- 3.7613 19.8026 4.5722 Raman Activ -- 1.2961 0.7729 4.3207 Depolar (P) -- 0.7025 0.7402 0.4582 Depolar (U) -- 0.8253 0.8507 0.6284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.06 0.07 0.00 2 6 0.00 0.00 0.25 0.00 0.00 0.00 -0.12 0.03 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 -0.07 0.00 4 6 0.00 0.00 -0.24 0.00 -0.01 0.03 -0.09 -0.12 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 0.00 -0.01 -0.08 0.00 6 6 0.00 0.00 -0.21 0.01 0.00 -0.03 0.04 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.07 0.00 8 8 0.00 0.00 -0.03 0.00 0.00 0.00 0.33 -0.10 0.00 9 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.05 0.05 0.00 10 1 0.00 0.00 -0.04 -0.01 0.00 0.00 0.04 -0.02 0.00 11 1 0.00 0.00 0.06 0.00 0.00 0.01 -0.24 -0.09 0.00 12 1 0.00 0.00 0.51 0.00 0.00 0.00 -0.23 0.15 0.00 13 1 0.00 0.00 -0.36 0.00 0.00 0.10 -0.12 -0.20 -0.02 14 1 0.00 0.00 -0.30 0.00 0.00 -0.09 0.10 0.01 0.02 15 7 -0.01 -0.01 0.22 0.03 -0.03 0.00 -0.25 0.13 0.00 16 1 0.06 0.07 0.34 -0.17 0.21 -0.66 -0.14 0.41 0.06 17 1 0.05 0.07 0.39 -0.19 0.15 0.65 -0.53 0.03 -0.04 7 8 9 A A A Frequencies -- 389.8226 430.5779 503.5199 Red. masses -- 5.3290 3.0274 5.2694 Frc consts -- 0.4771 0.3307 0.7871 IR Inten -- 2.6362 7.9600 3.9376 Raman Activ -- 1.3165 0.7967 2.1842 Depolar (P) -- 0.2040 0.7485 0.4797 Depolar (U) -- 0.3389 0.8561 0.6484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 -0.20 0.01 -0.09 0.01 2 6 0.09 -0.01 0.00 0.00 0.00 -0.06 0.14 -0.11 -0.01 3 6 0.10 -0.05 0.01 0.00 0.00 0.24 0.17 -0.06 0.01 4 6 0.22 -0.14 -0.01 0.00 0.00 -0.18 -0.02 0.08 0.01 5 6 0.16 -0.15 0.00 0.00 0.00 -0.05 -0.21 0.00 -0.02 6 6 0.14 -0.15 0.01 0.00 0.00 0.18 -0.17 0.01 0.00 7 6 -0.08 0.12 0.00 0.00 0.00 -0.11 0.10 0.15 0.01 8 8 -0.07 0.11 0.00 0.00 0.00 0.04 0.21 0.07 0.00 9 8 -0.30 0.10 0.00 0.00 0.00 0.01 -0.15 0.16 0.00 10 1 -0.33 -0.16 0.00 0.00 0.00 0.37 -0.18 -0.14 -0.04 11 1 0.00 -0.08 0.01 0.00 0.00 0.55 0.29 -0.02 0.02 12 1 0.13 -0.06 0.00 0.00 0.00 -0.03 0.20 -0.18 -0.02 13 1 0.21 -0.20 -0.03 0.00 0.01 -0.28 0.05 0.34 0.05 14 1 0.26 -0.11 0.03 -0.01 0.00 0.50 -0.28 -0.02 0.00 15 7 -0.10 0.11 0.00 0.01 -0.01 0.01 -0.09 -0.22 -0.02 16 1 0.02 0.40 0.10 -0.02 0.04 -0.08 -0.12 -0.41 0.06 17 1 -0.39 -0.02 -0.10 -0.01 0.05 0.18 0.17 -0.06 0.19 10 11 12 A A A Frequencies -- 523.5617 548.9170 608.4529 Red. masses -- 2.5266 6.0432 1.3214 Frc consts -- 0.4081 1.0728 0.2882 IR Inten -- 29.7339 8.1176 340.6294 Raman Activ -- 3.7157 3.8595 6.7609 Depolar (P) -- 0.6809 0.5259 0.7109 Depolar (U) -- 0.8102 0.6893 0.8311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.14 -0.01 0.21 -0.02 0.01 -0.01 0.03 2 6 0.00 -0.02 0.15 0.19 0.29 0.03 -0.02 -0.01 0.04 3 6 0.00 -0.01 -0.09 0.12 0.01 -0.02 -0.01 0.02 -0.05 4 6 -0.01 0.01 -0.01 0.14 -0.10 0.01 0.00 0.00 0.05 5 6 -0.01 0.00 0.25 -0.12 -0.17 0.04 0.03 0.02 -0.03 6 6 -0.01 -0.01 0.01 -0.02 0.17 0.01 0.01 -0.01 0.03 7 6 0.01 0.01 -0.15 -0.07 -0.07 -0.03 0.01 -0.01 -0.05 8 8 0.02 0.00 0.04 -0.09 -0.07 0.01 -0.01 0.01 0.00 9 8 -0.01 0.01 0.01 0.12 -0.05 0.00 0.00 -0.01 -0.03 10 1 -0.02 -0.01 0.51 0.14 0.21 0.12 -0.01 -0.04 0.61 11 1 0.02 0.00 -0.31 -0.13 -0.06 -0.07 0.00 0.02 -0.12 12 1 0.00 -0.03 0.27 0.16 0.32 0.04 -0.02 -0.01 0.01 13 1 -0.01 0.02 -0.29 0.19 0.07 -0.04 -0.01 -0.03 0.07 14 1 -0.03 -0.01 -0.22 0.25 0.25 -0.02 -0.01 -0.01 0.01 15 7 0.03 0.02 -0.01 -0.24 -0.20 -0.04 -0.02 -0.02 -0.09 16 1 -0.14 -0.11 -0.36 -0.16 -0.12 0.11 0.23 0.11 0.48 17 1 -0.07 -0.12 -0.34 -0.27 -0.18 0.08 0.11 0.21 0.48 13 14 15 A A A Frequencies -- 634.4173 646.8044 697.8171 Red. masses -- 1.5435 4.7612 2.2551 Frc consts -- 0.3660 1.1736 0.6470 IR Inten -- 84.4939 41.1354 4.5422 Raman Activ -- 6.3304 0.4170 1.1743 Depolar (P) -- 0.7485 0.4861 0.7213 Depolar (U) -- 0.8561 0.6542 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.10 0.19 0.03 0.02 0.00 0.00 0.14 2 6 -0.01 -0.01 0.01 0.07 -0.01 0.00 -0.01 0.00 -0.13 3 6 -0.01 0.01 0.01 0.00 -0.21 0.00 0.00 0.01 0.16 4 6 -0.01 0.00 -0.01 -0.15 -0.04 0.00 0.00 0.00 -0.09 5 6 0.02 0.02 0.12 -0.04 0.04 -0.02 0.01 0.00 0.16 6 6 0.01 0.01 0.01 0.03 0.20 -0.01 0.00 0.00 -0.10 7 6 0.02 -0.01 -0.01 0.18 -0.06 0.00 0.00 0.00 0.05 8 8 -0.01 0.02 0.02 -0.09 0.24 -0.01 0.00 0.00 -0.02 9 8 -0.01 -0.02 0.06 -0.07 -0.20 -0.01 0.00 0.00 -0.03 10 1 -0.01 -0.08 -0.77 -0.12 -0.69 0.13 0.00 -0.02 0.32 11 1 0.00 0.01 -0.04 0.04 -0.20 0.01 0.00 0.01 -0.05 12 1 -0.02 0.00 0.07 -0.12 0.18 -0.01 0.00 0.00 -0.45 13 1 -0.01 -0.02 -0.21 -0.12 0.04 0.04 0.00 -0.01 -0.56 14 1 -0.01 0.00 -0.10 -0.01 0.18 0.02 0.00 0.00 -0.50 15 7 -0.02 -0.02 -0.10 -0.02 0.04 0.03 -0.01 -0.01 -0.03 16 1 0.15 0.07 0.32 -0.07 0.05 -0.11 0.02 -0.01 0.05 17 1 0.05 0.15 0.36 -0.09 -0.03 -0.12 -0.01 0.02 0.07 16 17 18 A A A Frequencies -- 744.3840 768.5570 818.8113 Red. masses -- 4.7388 2.9339 1.7556 Frc consts -- 1.5471 1.0211 0.6935 IR Inten -- 12.3312 105.1862 6.3342 Raman Activ -- 18.1074 0.3816 2.1594 Depolar (P) -- 0.1941 0.7463 0.7357 Depolar (U) -- 0.3252 0.8547 0.8477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.01 0.00 -0.12 0.00 0.00 -0.13 2 6 -0.11 0.07 0.00 0.00 -0.01 -0.05 0.00 0.00 0.08 3 6 -0.08 0.36 -0.01 0.00 -0.02 -0.06 0.00 0.00 0.06 4 6 0.12 0.09 -0.01 -0.01 0.00 -0.05 0.00 0.00 0.11 5 6 -0.01 -0.07 0.00 0.01 0.01 0.14 0.00 0.00 -0.07 6 6 0.02 -0.17 -0.01 0.00 0.01 -0.04 0.00 0.00 -0.02 7 6 0.16 0.00 0.03 -0.01 0.00 0.32 0.00 0.00 0.14 8 8 0.04 0.16 -0.01 0.00 -0.01 -0.10 0.00 0.00 -0.04 9 8 0.00 -0.18 -0.01 0.00 0.01 -0.09 0.00 0.00 -0.03 10 1 -0.04 -0.57 0.05 0.00 0.04 0.33 0.00 -0.01 0.06 11 1 -0.11 0.35 0.09 0.01 -0.02 0.46 0.00 0.01 -0.61 12 1 0.01 -0.06 0.09 -0.01 0.00 0.64 0.01 0.00 -0.35 13 1 0.08 -0.04 0.11 -0.01 0.00 0.23 0.00 0.00 -0.56 14 1 0.05 -0.16 0.07 0.00 0.01 0.18 0.00 0.00 0.34 15 7 -0.08 -0.12 0.03 0.00 0.00 -0.05 0.00 0.00 0.02 16 1 -0.17 -0.20 -0.14 0.03 0.01 0.06 -0.01 0.02 -0.05 17 1 -0.09 -0.18 -0.14 0.00 0.03 0.06 -0.01 0.00 0.02 19 20 21 A A A Frequencies -- 888.2977 911.6410 942.1499 Red. masses -- 1.5756 1.4270 3.7310 Frc consts -- 0.7325 0.6988 1.9513 IR Inten -- 13.0753 0.7364 3.0402 Raman Activ -- 2.0339 2.2391 3.6473 Depolar (P) -- 0.6771 0.7494 0.1833 Depolar (U) -- 0.8075 0.8568 0.3097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 0.00 0.00 -0.07 0.19 0.00 0.00 2 6 0.00 0.01 -0.04 0.00 0.00 0.10 -0.03 -0.14 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.10 0.00 4 6 0.01 -0.01 0.06 0.00 0.00 -0.12 -0.16 0.15 0.01 5 6 -0.01 0.00 -0.10 0.00 0.00 0.02 0.06 -0.01 -0.02 6 6 -0.01 -0.01 0.17 0.00 0.00 0.06 0.24 0.04 0.02 7 6 0.00 0.00 0.05 0.00 0.00 0.06 -0.05 -0.04 0.00 8 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.08 -0.06 0.00 9 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 0.08 0.00 10 1 0.00 -0.02 0.02 0.00 0.00 0.01 -0.01 0.23 0.00 11 1 -0.03 -0.01 0.03 -0.01 0.00 -0.17 0.46 0.23 -0.01 12 1 0.01 0.01 0.28 0.00 0.01 -0.62 -0.06 -0.10 0.02 13 1 0.01 -0.01 -0.27 0.00 0.00 0.65 -0.18 0.14 -0.02 14 1 -0.02 0.00 -0.89 0.00 0.00 -0.36 0.40 0.09 -0.11 15 7 0.01 0.01 0.03 0.00 0.00 -0.01 -0.12 -0.13 0.02 16 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.10 0.01 -0.03 17 1 0.03 0.00 -0.03 0.01 0.01 -0.01 -0.33 -0.24 -0.10 22 23 24 A A A Frequencies -- 977.9590 1013.4208 1097.2723 Red. masses -- 1.2724 6.1516 1.7850 Frc consts -- 0.7170 3.7223 1.2662 IR Inten -- 0.4615 2.3207 35.9861 Raman Activ -- 0.7788 28.2865 0.7615 Depolar (P) -- 0.7487 0.0950 0.1472 Depolar (U) -- 0.8563 0.1735 0.2566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.06 -0.02 0.00 0.02 -0.04 0.00 2 6 0.00 0.00 0.08 -0.26 -0.29 -0.01 0.13 0.01 0.00 3 6 0.00 0.00 -0.12 -0.02 0.08 0.00 -0.05 0.11 0.00 4 6 0.00 0.00 0.05 0.35 -0.11 0.00 -0.08 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.05 0.00 6 6 0.00 0.00 -0.01 -0.10 0.40 0.00 -0.08 0.07 0.00 7 6 0.00 0.00 0.01 0.01 -0.03 0.00 0.03 -0.05 0.00 8 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.06 0.00 10 1 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 -0.11 0.00 11 1 0.00 0.00 0.76 0.04 0.08 -0.01 -0.17 0.09 0.00 12 1 0.00 0.00 -0.53 -0.25 -0.33 0.01 0.44 -0.30 0.00 13 1 0.00 -0.01 -0.34 0.33 -0.22 -0.01 -0.19 -0.40 0.02 14 1 0.00 0.00 -0.03 -0.15 0.40 -0.02 -0.30 0.01 0.00 15 7 0.00 0.00 0.00 -0.01 -0.02 0.02 0.05 -0.02 0.00 16 1 0.00 0.00 0.00 -0.03 0.02 -0.06 0.20 0.35 0.07 17 1 0.00 0.00 0.00 -0.06 -0.07 -0.08 -0.33 -0.17 -0.08 25 26 27 A A A Frequencies -- 1108.7631 1153.1416 1198.6467 Red. masses -- 2.4696 1.2865 1.2361 Frc consts -- 1.7888 1.0079 1.0464 IR Inten -- 57.2648 0.7396 101.4956 Raman Activ -- 0.3940 4.8600 9.8123 Depolar (P) -- 0.6668 0.7426 0.3019 Depolar (U) -- 0.8001 0.8523 0.4638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.08 0.00 0.04 -0.01 0.00 0.05 -0.01 0.00 2 6 -0.02 -0.07 0.00 -0.04 0.04 0.00 0.01 0.02 0.00 3 6 0.05 -0.04 0.00 0.00 -0.03 0.00 0.04 0.03 0.00 4 6 -0.06 0.05 0.00 0.04 0.06 0.00 -0.01 -0.04 0.00 5 6 0.04 -0.07 0.00 0.03 -0.02 0.00 0.01 0.01 0.00 6 6 -0.03 0.05 0.00 -0.05 -0.03 0.00 -0.04 -0.01 0.00 7 6 -0.06 0.13 0.00 0.02 -0.03 0.00 -0.04 0.05 0.00 8 8 0.07 0.04 0.00 -0.02 -0.01 0.00 0.02 0.02 0.00 9 8 0.02 -0.15 0.00 0.00 0.03 0.00 -0.02 -0.06 0.00 10 1 0.05 0.12 0.00 -0.01 -0.04 0.00 0.03 0.36 0.00 11 1 0.36 0.05 0.00 -0.04 -0.05 0.00 0.49 0.16 0.00 12 1 0.16 -0.27 0.00 -0.35 0.36 0.00 -0.26 0.30 0.00 13 1 -0.01 0.23 0.01 0.14 0.43 0.00 -0.14 -0.52 0.01 14 1 0.31 0.16 -0.01 -0.38 -0.13 0.00 -0.35 -0.10 0.00 15 7 0.06 -0.03 0.00 0.05 -0.05 0.00 -0.01 0.00 0.00 16 1 0.25 0.44 0.11 0.20 0.35 0.09 -0.02 -0.03 -0.01 17 1 -0.38 -0.20 -0.07 -0.36 -0.21 -0.09 -0.01 -0.01 -0.01 28 29 30 A A A Frequencies -- 1207.6983 1315.7755 1353.3941 Red. masses -- 1.5074 2.1736 1.4714 Frc consts -- 1.2954 2.2171 1.5879 IR Inten -- 206.7242 39.1174 11.0588 Raman Activ -- 15.7436 13.9973 0.3337 Depolar (P) -- 0.3181 0.1533 0.2844 Depolar (U) -- 0.4827 0.2658 0.4429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.00 -0.08 0.09 0.00 -0.04 -0.10 0.00 2 6 -0.04 0.03 0.00 -0.03 0.01 0.00 0.06 -0.03 0.00 3 6 0.06 0.00 0.00 0.01 -0.10 0.00 0.03 -0.01 0.00 4 6 -0.02 -0.03 0.00 0.02 0.04 0.00 0.02 0.07 0.00 5 6 -0.02 -0.03 0.00 0.17 0.15 -0.01 0.02 0.11 0.00 6 6 -0.02 0.00 0.00 0.06 0.01 0.00 -0.03 0.01 0.00 7 6 0.06 -0.07 0.00 -0.03 0.05 0.00 -0.03 0.04 0.00 8 8 -0.03 -0.03 0.00 -0.01 -0.03 0.00 0.01 0.00 0.00 9 8 0.03 0.10 0.00 0.05 0.01 0.00 0.01 -0.01 0.00 10 1 -0.05 -0.62 0.00 -0.01 -0.47 0.00 0.00 -0.05 0.00 11 1 0.57 0.14 0.00 0.03 -0.10 0.00 -0.48 -0.15 0.00 12 1 -0.21 0.20 0.00 0.20 -0.24 0.00 -0.30 0.33 0.00 13 1 -0.08 -0.23 0.00 -0.03 -0.22 0.00 -0.11 -0.44 0.00 14 1 0.29 0.09 0.00 -0.63 -0.18 0.00 0.45 0.16 0.00 15 7 0.02 0.02 0.00 -0.09 -0.08 0.01 -0.01 -0.05 0.00 16 1 0.04 0.06 0.01 -0.15 -0.21 -0.04 0.03 0.07 0.02 17 1 0.01 0.01 0.00 -0.14 -0.12 -0.02 -0.20 -0.13 -0.04 31 32 33 A A A Frequencies -- 1380.1269 1396.7742 1504.6041 Red. masses -- 5.8886 3.1179 3.1028 Frc consts -- 6.6085 3.5840 4.1386 IR Inten -- 22.5901 132.6754 18.3724 Raman Activ -- 0.9720 22.3418 1.4375 Depolar (P) -- 0.7450 0.2428 0.7479 Depolar (U) -- 0.8539 0.3907 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.25 0.00 0.13 -0.09 0.00 -0.15 -0.20 0.00 2 6 0.22 -0.20 0.00 0.02 -0.01 0.00 0.12 0.01 0.00 3 6 -0.25 -0.04 0.00 0.02 0.09 0.00 -0.06 0.07 0.00 4 6 0.06 0.24 0.00 -0.04 -0.08 0.00 -0.08 -0.10 0.00 5 6 0.17 -0.22 0.00 -0.10 -0.06 0.00 0.24 -0.04 0.00 6 6 -0.26 -0.06 0.00 0.05 0.03 0.00 0.01 0.14 0.00 7 6 -0.03 0.05 0.00 -0.19 0.27 0.00 -0.01 -0.01 0.00 8 8 -0.03 -0.03 0.00 -0.02 -0.08 0.00 0.04 0.02 0.00 9 8 0.04 0.00 0.00 0.09 -0.03 0.00 -0.01 0.00 0.00 10 1 0.00 -0.29 0.00 -0.02 -0.83 0.00 0.00 0.05 0.00 11 1 0.12 0.06 0.00 -0.13 0.05 0.00 0.12 0.14 0.00 12 1 -0.24 0.27 0.00 -0.09 0.11 0.00 -0.23 0.37 0.00 13 1 -0.06 -0.20 0.00 0.03 0.19 0.00 0.11 0.62 0.00 14 1 0.15 0.05 0.00 -0.17 -0.04 0.00 -0.10 0.13 0.00 15 7 -0.02 0.04 0.00 0.03 0.03 0.00 -0.07 0.01 0.00 16 1 -0.15 -0.28 -0.09 0.05 0.08 0.01 -0.19 -0.30 -0.06 17 1 0.33 0.19 0.09 0.08 0.06 0.01 0.14 0.09 0.04 34 35 36 A A A Frequencies -- 1545.1754 1647.1777 1664.7263 Red. masses -- 2.6197 5.6851 4.0542 Frc consts -- 3.6852 9.0880 6.6198 IR Inten -- 26.2923 36.5925 39.6922 Raman Activ -- 1.7659 32.6235 28.5786 Depolar (P) -- 0.3549 0.3561 0.7072 Depolar (U) -- 0.5239 0.5252 0.8285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.11 0.00 0.08 -0.26 0.00 0.16 0.10 0.00 2 6 -0.01 -0.13 0.00 -0.22 0.26 0.00 -0.14 0.01 0.00 3 6 0.21 0.08 0.00 0.10 -0.14 0.00 0.23 0.08 0.00 4 6 -0.10 0.05 0.00 0.00 0.29 0.00 -0.13 -0.15 0.00 5 6 -0.01 -0.16 0.00 0.13 -0.28 0.00 0.20 0.06 -0.01 6 6 0.10 0.04 0.00 -0.07 0.11 0.00 -0.27 -0.09 0.00 7 6 0.04 -0.04 0.00 -0.05 0.01 0.00 0.01 0.02 0.00 8 8 0.00 0.01 0.00 0.02 0.01 0.00 -0.02 -0.02 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.04 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 11 1 -0.60 -0.14 0.00 -0.04 -0.20 0.00 -0.26 -0.06 0.00 12 1 -0.33 0.17 0.00 0.33 -0.30 0.00 0.02 -0.17 0.00 13 1 -0.17 -0.15 0.00 -0.20 -0.39 0.00 -0.02 0.28 0.00 14 1 -0.47 -0.12 0.00 0.00 0.14 0.00 0.40 0.11 0.00 15 7 0.00 0.05 0.00 -0.03 0.04 0.00 0.00 0.03 0.00 16 1 -0.03 -0.05 -0.01 -0.07 -0.04 -0.06 -0.12 -0.46 0.07 17 1 0.16 0.11 0.04 0.30 0.14 0.03 -0.35 -0.05 0.11 37 38 39 A A A Frequencies -- 1695.6647 1820.3721 3176.4680 Red. masses -- 1.2485 9.7207 1.0879 Frc consts -- 2.1151 18.9788 6.4674 IR Inten -- 118.3474 289.8179 13.5040 Raman Activ -- 19.9134 60.9505 79.7984 Depolar (P) -- 0.5164 0.2514 0.5255 Depolar (U) -- 0.6811 0.4018 0.6890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.09 -0.07 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 3 6 -0.03 -0.01 0.00 -0.01 -0.02 0.00 0.01 -0.03 0.00 4 6 0.02 0.03 0.00 0.00 0.02 0.00 -0.08 0.02 0.00 5 6 -0.05 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 6 6 0.04 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.57 0.43 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.33 -0.29 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.05 -0.05 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.03 0.52 0.00 0.00 0.00 0.00 11 1 0.04 0.01 0.00 0.04 0.00 0.00 -0.10 0.36 0.00 12 1 0.01 0.01 0.00 0.06 0.00 0.00 -0.03 -0.03 0.00 13 1 0.01 -0.04 0.00 -0.01 -0.02 0.00 0.89 -0.24 0.00 14 1 -0.05 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 15 7 0.07 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 -0.65 0.21 -0.01 -0.03 0.00 0.00 0.00 0.00 17 1 -0.66 -0.09 0.23 0.00 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3200.0214 3214.6549 3237.1092 Red. masses -- 1.0925 1.0902 1.0928 Frc consts -- 6.5916 6.6378 6.7467 IR Inten -- 20.1079 3.9716 2.2426 Raman Activ -- 129.1719 63.1700 87.6640 Depolar (P) -- 0.2565 0.2880 0.1941 Depolar (U) -- 0.4083 0.4472 0.3251 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 0.01 0.01 0.00 0.00 0.00 0.00 -0.06 -0.06 0.00 3 6 0.02 -0.08 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 4 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.08 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.24 0.87 0.01 0.01 -0.04 0.00 -0.05 0.18 0.00 12 1 -0.13 -0.13 0.00 0.02 0.02 0.00 0.70 0.68 0.01 13 1 -0.36 0.09 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 14 1 -0.01 0.05 0.00 -0.27 0.96 0.01 0.01 -0.02 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3552.5563 3651.2748 3700.6040 Red. masses -- 1.0479 1.0983 1.0641 Frc consts -- 7.7918 8.6272 8.5861 IR Inten -- 14.7068 9.7615 68.5464 Raman Activ -- 180.2408 68.9357 158.9231 Depolar (P) -- 0.1596 0.7459 0.3174 Depolar (U) -- 0.2753 0.8544 0.4818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.99 -0.12 0.00 11 1 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 -0.03 -0.03 0.03 0.06 -0.06 0.00 0.00 0.00 0.00 16 1 0.64 -0.20 -0.24 -0.63 0.18 0.26 0.00 0.00 0.00 17 1 -0.21 0.64 -0.21 -0.20 0.64 -0.24 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 137.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 687.177651895.303772580.83628 X 0.99999 -0.00063 -0.00325 Y 0.00061 0.99999 -0.00475 Z 0.00326 0.00475 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12604 0.04570 0.03356 Rotational constants (GHZ): 2.62631 0.95222 0.69929 Zero-point vibrational energy 347967.3 (Joules/Mol) 83.16618 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.47 222.93 269.29 332.19 434.76 (Kelvin) 528.21 560.87 619.50 724.45 753.29 789.77 875.43 912.78 930.61 1004.00 1071.00 1105.78 1178.09 1278.06 1311.65 1355.54 1407.06 1458.08 1578.73 1595.26 1659.11 1724.58 1737.61 1893.11 1947.23 1985.69 2009.64 2164.79 2223.16 2369.92 2395.17 2439.68 2619.11 4570.22 4604.11 4625.17 4657.47 5111.33 5253.36 5324.34 Zero-point correction= 0.132534 (Hartree/Particle) Thermal correction to Energy= 0.141074 Thermal correction to Enthalpy= 0.142018 Thermal correction to Gibbs Free Energy= 0.098923 Sum of electronic and zero-point Energies= -476.042925 Sum of electronic and thermal Energies= -476.034385 Sum of electronic and thermal Enthalpies= -476.033441 Sum of electronic and thermal Free Energies= -476.076536 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.525 33.160 90.701 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.657 Rotational 0.889 2.981 29.598 Vibrational 86.748 27.198 20.445 Vibration 1 0.597 1.972 4.387 Vibration 2 0.620 1.897 2.611 Vibration 3 0.632 1.857 2.256 Vibration 4 0.653 1.794 1.872 Vibration 5 0.694 1.670 1.405 Vibration 6 0.740 1.540 1.092 Vibration 7 0.758 1.492 1.001 Vibration 8 0.792 1.404 0.857 Vibration 9 0.859 1.242 0.649 Vibration 10 0.879 1.198 0.602 Vibration 11 0.904 1.142 0.546 Vibration 12 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.315348D-45 -45.501210 -104.770409 Total V=0 0.288373D+16 15.459954 35.597860 Vib (Bot) 0.761950D-59 -59.118074 -136.124395 Vib (Bot) 1 0.331977D+01 0.521108 1.199897 Vib (Bot) 2 0.130677D+01 0.116200 0.267561 Vib (Bot) 3 0.107041D+01 0.029550 0.068042 Vib (Bot) 4 0.852720D+00 -0.069194 -0.159325 Vib (Bot) 5 0.628598D+00 -0.201627 -0.464263 Vib (Bot) 6 0.496879D+00 -0.303749 -0.699409 Vib (Bot) 7 0.460604D+00 -0.336672 -0.775216 Vib (Bot) 8 0.404480D+00 -0.393103 -0.905153 Vib (Bot) 9 0.325387D+00 -0.487599 -1.122739 Vib (Bot) 10 0.307292D+00 -0.512449 -1.179958 Vib (Bot) 11 0.286192D+00 -0.543343 -1.251092 Vib (Bot) 12 0.243273D+00 -0.613906 -1.413571 Vib (V=0) 0.696773D+02 1.843091 4.243874 Vib (V=0) 1 0.385722D+01 0.586274 1.349946 Vib (V=0) 2 0.189916D+01 0.278562 0.641413 Vib (V=0) 3 0.168143D+01 0.225679 0.519645 Vib (V=0) 4 0.148850D+01 0.172749 0.397768 Vib (V=0) 5 0.130320D+01 0.115012 0.264825 Vib (V=0) 6 0.120490D+01 0.080952 0.186399 Vib (V=0) 7 0.117982D+01 0.071816 0.165362 Vib (V=0) 8 0.114312D+01 0.058092 0.133762 Vib (V=0) 9 0.109655D+01 0.040030 0.092173 Vib (V=0) 10 0.108688D+01 0.036182 0.083311 Vib (V=0) 11 0.107611D+01 0.031858 0.073355 Vib (V=0) 12 0.105604D+01 0.023681 0.054527 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630613D+08 7.799763 17.959617 Rotational 0.656297D+06 5.817101 13.394369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050068 0.000022161 -0.000003126 2 6 0.000034699 0.000021248 -0.000003272 3 6 -0.000005093 -0.000045278 0.000001074 4 6 -0.000025211 0.000013673 -0.000001418 5 6 0.000023272 0.000033791 -0.000003482 6 6 0.000016167 -0.000061805 0.000004280 7 6 0.000029486 0.000008487 0.000004958 8 8 -0.000001685 -0.000008582 0.000001952 9 8 -0.000021122 0.000017960 -0.000004598 10 1 -0.000001237 -0.000011431 0.000002343 11 1 -0.000001214 0.000004986 -0.000002350 12 1 -0.000003371 -0.000005623 -0.000000103 13 1 0.000004697 -0.000000184 -0.000000405 14 1 -0.000003330 0.000010215 -0.000001033 15 7 0.000005393 -0.000006795 0.000010644 16 1 0.000006023 0.000009807 -0.000004936 17 1 -0.000007407 -0.000002630 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061805 RMS 0.000017693 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000050( 1) 0.000022( 18) -0.000003( 35) 2 C 0.000035( 2) 0.000021( 19) -0.000003( 36) 3 C -0.000005( 3) -0.000045( 20) 0.000001( 37) 4 C -0.000025( 4) 0.000014( 21) -0.000001( 38) 5 C 0.000023( 5) 0.000034( 22) -0.000003( 39) 6 C 0.000016( 6) -0.000062( 23) 0.000004( 40) 7 C 0.000029( 7) 0.000008( 24) 0.000005( 41) 8 O -0.000002( 8) -0.000009( 25) 0.000002( 42) 9 O -0.000021( 9) 0.000018( 26) -0.000005( 43) 10 H -0.000001( 10) -0.000011( 27) 0.000002( 44) 11 H -0.000001( 11) 0.000005( 28) -0.000002( 45) 12 H -0.000003( 12) -0.000006( 29) 0.000000( 46) 13 H 0.000005( 13) 0.000000( 30) 0.000000( 47) 14 H -0.000003( 14) 0.000010( 31) -0.000001( 48) 15 N 0.000005( 15) -0.000007( 32) 0.000011( 49) 16 H 0.000006( 16) 0.000010( 33) -0.000005( 50) 17 H -0.000007( 17) -0.000003( 34) -0.000001( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000061805 RMS 0.000017693 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 --- 0.00151 0.00341 0.00466 0.00640 0.00755 Eigenvalues --- 0.01694 0.01752 0.02415 0.02901 0.03772 Eigenvalues --- 0.04045 0.04948 0.05373 0.05596 0.06909 Eigenvalues --- 0.07418 0.07917 0.08955 0.09013 0.09979 Eigenvalues --- 0.11416 0.16257 0.17671 0.18490 0.20320 Eigenvalues --- 0.25915 0.26658 0.30641 0.30994 0.40816 Eigenvalues --- 0.45982 0.58113 0.62180 0.73289 0.80269 Eigenvalues --- 0.84877 0.95221 1.01275 1.03583 1.09345 Eigenvalues --- 1.12513 1.14910 1.28027 1.28745 1.65464 Angle between quadratic step and forces= 82.95 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000009 0.000046 0.000001 -0.000022 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.02738 -0.00005 0.00000 -0.00008 -0.00008 0.02729 Y1 -1.13187 0.00002 0.00000 0.00003 0.00002 -1.13185 Z1 0.02083 0.00000 0.00000 0.00001 0.00006 0.02088 X2 2.67392 0.00003 0.00000 0.00002 0.00001 2.67394 Y2 -1.15224 0.00002 0.00000 -0.00001 -0.00001 -1.15225 Z2 0.07242 0.00000 0.00000 -0.00023 -0.00012 0.07230 X3 3.96628 -0.00001 0.00000 -0.00003 -0.00004 3.96625 Y3 1.14002 -0.00005 0.00000 -0.00010 -0.00010 1.13992 Z3 0.04038 0.00000 0.00000 -0.00035 -0.00022 0.04016 X4 2.65688 -0.00003 0.00000 -0.00002 -0.00003 2.65685 Y4 3.42334 0.00001 0.00000 0.00001 0.00001 3.42335 Z4 -0.04135 0.00000 0.00000 -0.00012 -0.00002 -0.04137 X5 0.00018 0.00002 0.00000 0.00005 0.00003 0.00021 Y5 3.46091 0.00003 0.00000 0.00008 0.00007 3.46098 Z5 -0.09360 0.00000 0.00000 0.00017 0.00021 -0.09339 X6 -1.30145 0.00002 0.00000 0.00002 0.00002 -1.30144 Y6 1.15182 -0.00006 0.00000 -0.00004 -0.00005 1.15177 Z6 -0.06029 0.00000 0.00000 0.00017 0.00019 -0.06010 X7 -1.30384 0.00003 0.00000 0.00003 0.00003 -1.30381 Y7 -3.60536 0.00001 0.00000 0.00002 0.00001 -3.60535 Z7 0.06280 0.00000 0.00000 0.00020 0.00022 0.06302 X8 -0.27631 0.00000 0.00000 0.00003 0.00003 -0.27627 Y8 -5.65797 -0.00001 0.00000 0.00005 0.00004 -5.65793 Z8 0.12935 0.00000 0.00000 0.00150 0.00154 0.13089 X9 -3.86500 -0.00002 0.00000 -0.00002 -0.00002 -3.86502 Y9 -3.38195 0.00002 0.00000 -0.00009 -0.00011 -3.38206 Z9 0.02064 0.00000 0.00000 -0.00135 -0.00139 0.01925 X10 -4.50469 0.00000 0.00000 0.00012 0.00013 -4.50456 Y10 -5.10937 -0.00001 0.00000 -0.00016 -0.00018 -5.10956 Z10 0.04930 0.00000 0.00000 -0.00086 -0.00091 0.04840 X11 6.01918 0.00000 0.00000 -0.00002 -0.00004 6.01914 Y11 1.15947 0.00000 0.00000 0.00002 0.00002 1.15950 Z11 0.08286 0.00000 0.00000 -0.00064 -0.00046 0.08241 X12 3.65966 0.00000 0.00000 -0.00010 -0.00010 3.65956 Y12 -2.94659 -0.00001 0.00000 -0.00009 -0.00009 -2.94668 Z12 0.13841 0.00000 0.00000 -0.00030 -0.00017 0.13824 X13 3.69015 0.00000 0.00000 0.00012 0.00010 3.69025 Y13 5.20043 0.00000 0.00000 -0.00006 -0.00006 5.20038 Z13 -0.07482 0.00000 0.00000 -0.00013 0.00000 -0.07482 X14 -3.35170 0.00000 0.00000 0.00001 0.00000 -3.35170 Y14 1.13142 0.00001 0.00000 0.00019 0.00017 1.13159 Z14 -0.10591 0.00000 0.00000 0.00026 0.00023 -0.10568 X15 -1.31305 0.00001 0.00000 -0.00010 -0.00011 -1.31316 Y15 5.74332 -0.00001 0.00000 -0.00004 -0.00006 5.74327 Z15 -0.28879 0.00001 0.00000 0.00049 0.00051 -0.28828 X16 -0.38528 0.00001 0.00000 0.00010 0.00007 -0.38521 Y16 7.27194 0.00001 0.00000 0.00030 0.00029 7.27223 Z16 0.39169 0.00000 0.00000 -0.00056 -0.00052 0.39117 X17 -3.12165 -0.00001 0.00000 0.00003 0.00000 -3.12165 Y17 5.68899 0.00000 0.00000 0.00004 0.00002 5.68901 Z17 0.33302 0.00000 0.00000 0.00086 0.00084 0.33386 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001538 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.978537D-08 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 16:28:06 2010.