Entering Gaussian System, Link 0=g03 Input=b0002.gjf Output=b0002.log Initial command: l1.exe .\gxx.inp b0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5676. 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; --------------------------- N,N-Dimethylcyclohexylamine --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.07874 -0.36418 0.34023 H -0.09787 -0.34979 1.43166 C 1.41122 -0.34993 -0.08971 H 1.89559 -1.25166 0.27699 H 1.4861 -0.35326 -1.17398 C 2.12982 0.9006 0.46186 H 2.14452 0.85781 1.54921 C 1.42332 2.19683 0.0109 H 3.16371 0.90781 0.12292 H 1.51154 2.29764 -1.06911 H 1.91212 3.05913 0.45959 C -0.07017 2.18171 0.40066 H -0.55814 3.07824 0.02355 H -0.15993 2.19499 1.48524 C -0.78345 0.93024 -0.15561 H -0.76753 0.96541 -1.24183 H -1.82406 0.93524 0.15878 N -0.72609 -1.65514 -0.04923 C -0.99948 -1.78993 -1.50107 H -1.31921 -2.81152 -1.70027 H -1.78048 -1.11646 -1.8623 H -0.0931 -1.60328 -2.071 C -1.96468 -1.91192 0.72589 H -2.32122 -2.91541 0.49914 H -1.74362 -1.86023 1.79016 H -2.77292 -1.20925 0.5069 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 -0.078736 -0.364176 0.340235 2 1 0 -0.097868 -0.349786 1.431665 3 6 0 1.411222 -0.349933 -0.089709 4 1 0 1.895592 -1.251664 0.276987 5 1 0 1.486104 -0.353262 -1.173979 6 6 0 2.129824 0.900605 0.461860 7 1 0 2.144524 0.857809 1.549212 8 6 0 1.423320 2.196832 0.010903 9 1 0 3.163714 0.907815 0.122919 10 1 0 1.511543 2.297636 -1.069114 11 1 0 1.912119 3.059127 0.459590 12 6 0 -0.070168 2.181710 0.400658 13 1 0 -0.558141 3.078244 0.023553 14 1 0 -0.159928 2.194986 1.485243 15 6 0 -0.783453 0.930236 -0.155606 16 1 0 -0.767532 0.965409 -1.241825 17 1 0 -1.824058 0.935243 0.158777 18 7 0 -0.726090 -1.655136 -0.049233 19 6 0 -0.999479 -1.789931 -1.501070 20 1 0 -1.319213 -2.811524 -1.700269 21 1 0 -1.780485 -1.116462 -1.862302 22 1 0 -0.093105 -1.603285 -2.070998 23 6 0 -1.964677 -1.911916 0.725892 24 1 0 -2.321217 -2.915409 0.499140 25 1 0 -1.743618 -1.860232 1.790162 26 1 0 -2.772919 -1.209254 0.506898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091693 0.000000 3 C 1.550815 2.142879 0.000000 4 H 2.165550 2.473974 1.087290 0.000000 5 H 2.177541 3.049321 1.086858 1.755025 0.000000 6 C 2.547979 2.732510 1.544170 2.172856 2.159288 7 H 2.810295 2.549593 2.163893 2.475965 3.052209 8 C 2.987205 3.289049 2.548780 3.490840 2.812626 9 H 3.489794 3.732599 2.167572 2.509027 2.467110 10 H 3.405950 3.981576 2.824698 3.815365 2.653093 11 H 3.961912 4.075005 3.489171 4.314688 3.807155 12 C 2.546617 2.733535 2.973918 3.958228 3.365642 13 H 3.490039 3.734437 3.955200 4.983286 4.169922 14 H 2.804808 2.546092 3.380177 4.190996 4.034160 15 C 1.554988 2.151258 2.541608 3.482112 2.799167 16 H 2.178337 3.053807 2.793647 3.783443 2.611967 17 H 2.183476 2.500255 3.490051 4.316518 3.793897 18 N 1.495771 2.071632 2.504655 2.672532 2.802451 19 C 2.504186 3.389373 3.142772 3.439862 2.889486 20 H 3.419349 4.166635 4.013553 4.083831 3.766939 21 H 2.883236 3.777460 3.730502 4.255394 3.424450 22 H 2.711021 3.720205 2.785569 3.097028 2.204790 23 C 2.470021 2.534431 3.808108 3.941970 4.236366 24 H 3.400406 3.520697 4.567222 4.538599 4.884631 25 H 2.666891 2.262401 3.970886 3.987970 4.635537 26 H 2.828526 2.958002 4.312935 4.674361 4.658041 6 7 8 9 10 6 C 0.000000 7 H 1.088293 0.000000 8 C 1.543604 2.163217 0.000000 9 H 1.088054 1.753728 2.168659 0.000000 10 H 2.162833 3.054406 1.088293 2.466214 0.000000 11 H 2.169474 2.467202 1.088024 2.511570 1.754214 12 C 2.546555 2.824314 1.543582 3.486824 2.162286 13 H 3.487030 3.816066 2.168694 4.309621 2.467156 14 H 2.822357 2.665076 2.163414 3.815670 3.054357 15 C 2.978141 3.388908 2.549870 3.957045 2.823347 16 H 3.361758 4.035039 2.808125 4.161795 2.645533 17 H 3.965632 4.205822 3.486967 4.987976 3.806582 18 N 3.866429 4.136465 4.411489 4.661429 4.655273 19 C 4.569968 5.118545 4.904110 5.219899 4.816640 20 H 5.509133 6.001717 5.960975 6.103615 5.874951 21 H 4.976022 5.562541 4.975055 5.699464 4.808603 22 H 4.198362 4.916287 4.590723 4.661089 4.335418 23 C 4.974427 5.023422 5.373224 5.883438 5.746867 24 H 5.863030 5.939922 6.355702 6.696495 6.657726 25 H 4.938640 4.750100 5.445643 5.875686 6.004948 26 H 5.337642 5.435109 5.427325 6.314509 5.756623 11 12 13 14 15 11 H 0.000000 12 C 2.168593 0.000000 13 H 2.508520 1.088163 0.000000 14 H 2.468214 1.088375 1.753641 0.000000 15 C 3.489520 1.544147 2.167211 2.163507 0.000000 16 H 3.802498 2.159503 2.471659 3.052531 1.086905 17 H 4.308176 2.165251 2.492646 2.473013 1.087070 18 N 5.426170 3.918421 4.736918 4.183132 2.588195 19 C 5.986230 4.500457 5.120388 5.049997 3.042408 20 H 7.040670 5.559351 6.183862 6.046203 4.083355 21 H 6.038381 4.350184 4.758795 4.979754 2.845321 22 H 5.671232 4.520596 5.149768 5.203669 3.250236 23 C 6.309653 4.522467 5.231952 4.549766 3.201586 24 H 7.322416 5.572929 6.265660 5.635575 4.193137 25 H 6.271756 4.590038 5.377250 4.364154 3.534776 26 H 6.338051 4.337601 4.849897 4.401560 2.995714 16 17 18 19 20 16 H 0.000000 17 H 1.754663 0.000000 18 N 2.879454 2.821146 0.000000 19 C 2.777212 3.295693 1.483490 0.000000 20 H 3.844443 4.212978 2.101178 1.088835 0.000000 21 H 2.396926 2.880304 2.165442 1.092711 1.764160 22 H 2.782188 3.796343 2.119173 1.086816 1.760858 23 C 3.685657 2.906494 1.483527 2.430195 2.666866 24 H 4.528316 3.897504 2.105572 2.648496 2.419133 25 H 4.257927 3.237680 2.112061 3.375040 3.642552 26 H 3.436389 2.370737 2.167395 2.741206 3.090650 21 22 23 24 25 21 H 0.000000 22 H 1.768559 0.000000 23 C 2.713930 3.379442 0.000000 24 H 3.017451 3.645787 1.088823 0.000000 25 H 3.727606 4.206991 1.088214 1.764585 0.000000 26 H 2.570339 3.739280 1.093136 1.764953 1.769181 26 26 H 0.000000 Stoichiometry C8H17N Framework group C1[X(C8H17N)] Deg. of freedom 72 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 0.300475 -0.073336 -0.398647 2 1 0 0.186570 0.182746 -1.453750 3 6 0 -0.560507 -1.337174 -0.140871 4 1 0 -0.174696 -2.158342 -0.740065 5 1 0 -0.489592 -1.629567 0.903513 6 6 0 -2.041046 -1.073745 -0.491685 7 1 0 -2.129500 -0.878035 -1.558576 8 6 0 -2.597458 0.131013 0.296780 9 1 0 -2.632127 -1.960915 -0.273936 10 1 0 -2.617558 -0.111495 1.357519 11 1 0 -3.621460 0.332544 -0.010792 12 6 0 -1.729461 1.388578 0.078244 13 1 0 -2.107902 2.207408 0.686848 14 1 0 -1.799363 1.698513 -0.962723 15 6 0 -0.250882 1.119400 0.432841 16 1 0 -0.174889 0.895317 1.493678 17 1 0 0.337109 2.013640 0.242256 18 7 0 1.753355 -0.381760 -0.221607 19 6 0 2.175995 -0.551801 1.190202 20 1 0 3.198732 -0.925163 1.203366 21 1 0 2.148694 0.374993 1.768411 22 1 0 1.543335 -1.284595 1.684088 23 6 0 2.619656 0.617851 -0.893287 24 1 0 3.653019 0.278122 -0.845520 25 1 0 2.334805 0.699191 -1.940404 26 1 0 2.570707 1.613240 -0.444120 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9013694 1.0169540 0.9150218 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.567816089312 -0.138584139403 -0.753334061883 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.567816089312 -0.138584139403 -0.753334061883 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.567816089312 -0.138584139403 -0.753334061883 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.567816089312 -0.138584139403 -0.753334061883 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.352566844073 0.345339027810 -2.747188902283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.352566844073 0.345339027810 -2.747188902283 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.059205572234 -2.526892392787 -0.266208099141 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 8 SP 3 bf 19 - 22 -1.059205572234 -2.526892392787 -0.266208099141 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 9 SP 1 bf 23 - 26 -1.059205572234 -2.526892392787 -0.266208099141 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.059205572234 -2.526892392787 -0.266208099141 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.330128334967 -4.078674908216 -1.398520201275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.330128334967 -4.078674908216 -1.398520201275 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -0.925195540036 -3.079435271626 1.707392341009 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -0.925195540036 -3.079435271626 1.707392341009 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -3.857018416837 -2.029084478210 -0.929150845765 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 16 SP 3 bf 38 - 41 -3.857018416837 -2.029084478210 -0.929150845765 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 17 SP 1 bf 42 - 45 -3.857018416837 -2.029084478210 -0.929150845765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -3.857018416837 -2.029084478210 -0.929150845765 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -4.024171654131 -1.659246594706 -2.945282515784 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -4.024171654131 -1.659246594706 -2.945282515784 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -4.908483643405 0.247578843597 0.560832484661 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 C8 Shell 22 SP 3 bf 55 - 58 -4.908483643405 0.247578843597 0.560832484661 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 C8 Shell 23 SP 1 bf 59 - 62 -4.908483643405 0.247578843597 0.560832484661 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -4.908483643405 0.247578843597 0.560832484661 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -4.973998989520 -3.705592290198 -0.517664392562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -4.973998989520 -3.705592290198 -0.517664392562 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -4.946468120796 -0.210695170135 2.565338970674 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -4.946468120796 -0.210695170135 2.565338970674 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 -6.843567939951 0.628418010530 -0.020394031214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 -6.843567939951 0.628418010530 -0.020394031214 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 -3.268208017696 2.624032498926 0.147860202156 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 C12 Shell 32 SP 3 bf 76 - 79 -3.268208017696 2.624032498926 0.147860202156 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 C12 Shell 33 SP 1 bf 80 - 83 -3.268208017696 2.624032498926 0.147860202156 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 -3.268208017696 2.624032498926 0.147860202156 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -3.983357273673 4.171396913493 1.297954861405 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -3.983357273673 4.171396913493 1.297954861405 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 -3.400302742429 3.209723682749 -1.819283635030 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 -3.400302742429 3.209723682749 -1.819283635030 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 39 S 6 bf 94 - 94 -0.474098675681 2.115360313024 0.817950997972 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 C15 Shell 40 SP 3 bf 95 - 98 -0.474098675681 2.115360313024 0.817950997972 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 C15 Shell 41 SP 1 bf 99 - 102 -0.474098675681 2.115360313024 0.817950997972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 42 D 1 bf 103 - 108 -0.474098675681 2.115360313024 0.817950997972 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -0.330492247008 1.691903655667 2.822641546314 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -0.330492247008 1.691903655667 2.822641546314 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 45 S 3 bf 111 - 111 0.637042971328 3.805228163682 0.457797890597 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 46 S 1 bf 112 - 112 0.637042971328 3.805228163682 0.457797890597 0.1612777588D+00 0.1000000000D+01 Atom N18 Shell 47 S 6 bf 113 - 113 3.313361672018 -0.721422149012 -0.418776398779 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 N18 Shell 48 SP 3 bf 114 - 117 3.313361672018 -0.721422149012 -0.418776398779 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 N18 Shell 49 SP 1 bf 118 - 121 3.313361672018 -0.721422149012 -0.418776398779 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N18 Shell 50 D 1 bf 122 - 127 3.313361672018 -0.721422149012 -0.418776398779 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 51 S 6 bf 128 - 128 4.112035317245 -1.042753592064 2.249155313144 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 C19 Shell 52 SP 3 bf 129 - 132 4.112035317245 -1.042753592064 2.249155313144 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 C19 Shell 53 SP 1 bf 133 - 136 4.112035317245 -1.042753592064 2.249155313144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 54 D 1 bf 137 - 142 4.112035317245 -1.042753592064 2.249155313144 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 55 S 3 bf 143 - 143 6.044727228617 -1.748304761803 2.274032349257 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 56 S 1 bf 144 - 144 6.044727228617 -1.748304761803 2.274032349257 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 57 S 3 bf 145 - 145 4.060442727286 0.708633704532 3.341811646359 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 58 S 1 bf 146 - 146 4.060442727286 0.708633704532 3.341811646359 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 59 S 3 bf 147 - 147 2.916481426061 -2.427533247858 3.182464913456 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 60 S 1 bf 148 - 148 2.916481426061 -2.427533247858 3.182464913456 0.1612777588D+00 0.1000000000D+01 Atom C23 Shell 61 S 6 bf 149 - 149 4.950431549601 1.167568967209 -1.688067440959 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 C23 Shell 62 SP 3 bf 150 - 153 4.950431549601 1.167568967209 -1.688067440959 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 C23 Shell 63 SP 1 bf 154 - 157 4.950431549601 1.167568967209 -1.688067440959 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C23 Shell 64 D 1 bf 158 - 163 4.950431549601 1.167568967209 -1.688067440959 0.8000000000D+00 0.1000000000D+01 Atom H24 Shell 65 S 3 bf 164 - 164 6.903204747759 0.525575070121 -1.597800377789 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H24 Shell 66 S 1 bf 165 - 165 6.903204747759 0.525575070121 -1.597800377789 0.1612777588D+00 0.1000000000D+01 Atom H25 Shell 67 S 3 bf 166 - 166 4.412141442384 1.321280373676 -3.666832157201 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H25 Shell 68 S 1 bf 167 - 167 4.412141442384 1.321280373676 -3.666832157201 0.1612777588D+00 0.1000000000D+01 Atom H26 Shell 69 S 3 bf 168 - 168 4.857931969044 3.048582563619 -0.839264815586 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H26 Shell 70 S 1 bf 169 - 169 4.857931969044 3.048582563619 -0.839264815586 0.1612777588D+00 0.1000000000D+01 There are 169 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. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.6736804166 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 169 RedAO= T NBF= 169 NBsUse= 169 1.00D-06 NBFU= 169 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (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) = -369.834797552 A.U. after 13 cycles Convg = 0.8619D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 169 NBasis= 169 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 169 NOA= 36 NOB= 36 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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= 81 IRICut= 81 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 81 degrees of freedom in the 1st order CPHF. 78 vectors were produced by pass 0. AX will form 78 AO Fock derivatives at one time. 78 vectors were produced by pass 1. 78 vectors were produced by pass 2. 78 vectors were produced by pass 3. 78 vectors were produced by pass 4. 29 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 422 with in-core refinement. Isotropic polarizability for W= 0.000000 89.13 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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31498 -10.20272 -10.19247 -10.19204 -10.17452 Alpha occ. eigenvalues -- -10.17303 -10.17283 -10.17049 -10.16823 -0.89673 Alpha occ. eigenvalues -- -0.81205 -0.73338 -0.72555 -0.69439 -0.63492 Alpha occ. eigenvalues -- -0.60273 -0.57158 -0.54622 -0.47649 -0.45639 Alpha occ. eigenvalues -- -0.44547 -0.44000 -0.43110 -0.41838 -0.40135 Alpha occ. eigenvalues -- -0.38002 -0.37051 -0.36760 -0.35968 -0.35073 Alpha occ. eigenvalues -- -0.33876 -0.33167 -0.31601 -0.30103 -0.29324 Alpha occ. eigenvalues -- -0.19872 Alpha virt. eigenvalues -- 0.08619 0.10244 0.10584 0.12818 0.14470 Alpha virt. eigenvalues -- 0.14946 0.15739 0.15901 0.16509 0.16621 Alpha virt. eigenvalues -- 0.17616 0.17977 0.18686 0.19714 0.20050 Alpha virt. eigenvalues -- 0.21384 0.21442 0.23062 0.23496 0.24822 Alpha virt. eigenvalues -- 0.26168 0.27253 0.28027 0.28729 0.29569 Alpha virt. eigenvalues -- 0.30980 0.50749 0.51805 0.52289 0.52623 Alpha virt. eigenvalues -- 0.54775 0.55154 0.56016 0.57740 0.58953 Alpha virt. eigenvalues -- 0.61705 0.62724 0.65444 0.66520 0.69576 Alpha virt. eigenvalues -- 0.70896 0.72802 0.74985 0.75997 0.78087 Alpha virt. eigenvalues -- 0.80451 0.82723 0.83531 0.85714 0.85883 Alpha virt. eigenvalues -- 0.87168 0.88585 0.88935 0.89697 0.90550 Alpha virt. eigenvalues -- 0.91878 0.92640 0.94093 0.94606 0.95220 Alpha virt. eigenvalues -- 0.97388 0.97436 0.98299 0.99592 1.00393 Alpha virt. eigenvalues -- 1.01861 1.03835 1.11365 1.14221 1.17722 Alpha virt. eigenvalues -- 1.19975 1.29063 1.35172 1.36889 1.40155 Alpha virt. eigenvalues -- 1.40691 1.42445 1.50062 1.52791 1.57978 Alpha virt. eigenvalues -- 1.65177 1.68747 1.73048 1.73274 1.77663 Alpha virt. eigenvalues -- 1.79158 1.85351 1.88041 1.90514 1.91650 Alpha virt. eigenvalues -- 1.93756 1.94833 1.96971 2.00386 2.02342 Alpha virt. eigenvalues -- 2.03199 2.04139 2.04567 2.07940 2.11852 Alpha virt. eigenvalues -- 2.12406 2.14998 2.18881 2.21946 2.26315 Alpha virt. eigenvalues -- 2.27890 2.30151 2.32989 2.36230 2.37360 Alpha virt. eigenvalues -- 2.40391 2.41259 2.41939 2.49306 2.52490 Alpha virt. eigenvalues -- 2.56381 2.62425 2.63629 2.64182 2.71091 Alpha virt. eigenvalues -- 2.74167 2.83212 2.83826 2.91415 4.01316 Alpha virt. eigenvalues -- 4.17431 4.26364 4.27554 4.31039 4.33484 Alpha virt. eigenvalues -- 4.55823 4.56937 4.63245 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -14.31498 -10.20272 -10.19247 -10.19204 -10.17452 1 1 C 1S -0.00003 0.99328 0.00034 0.00035 -0.00003 2 2S -0.00007 0.05030 -0.00034 -0.00039 -0.00024 3 2PX 0.00025 0.00026 -0.00014 -0.00005 0.00013 4 2PY -0.00007 -0.00003 -0.00015 0.00003 -0.00011 5 2PZ 0.00000 0.00016 0.00006 -0.00020 0.00000 6 3S 0.00081 -0.02344 0.00149 0.00181 0.00066 7 3PX 0.00002 0.00079 0.00155 0.00054 -0.00152 8 3PY 0.00021 0.00013 0.00154 -0.00040 0.00009 9 3PZ 0.00046 -0.00186 -0.00031 0.00131 -0.00021 10 4XX 0.00016 -0.00853 0.00004 0.00000 -0.00010 11 4YY -0.00001 -0.00861 -0.00013 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0.10861 0.14320 166 25 H 1S 0.00003 0.00100 0.00010 -0.00040 -0.00556 167 2S 0.00001 0.00017 0.00003 -0.00558 -0.01364 168 26 H 1S 0.00002 -0.00002 0.00245 -0.00054 -0.00804 169 2S -0.00001 -0.00001 0.00056 -0.00897 -0.02752 166 167 168 169 166 25 H 1S 0.21535 167 2S 0.10763 0.13969 168 26 H 1S -0.00053 -0.00773 0.21606 169 2S -0.00868 -0.02577 0.12044 0.20083 Gross orbital populations: 1 1 1 C 1S 1.99248 2 2S 0.68692 3 2PX 0.62797 4 2PY 0.69682 5 2PZ 0.71843 6 3S 0.53003 7 3PX 0.16135 8 3PY 0.23587 9 3PZ 0.26827 10 4XX 0.00301 11 4YY -0.00504 12 4ZZ 0.00715 13 4XY 0.01553 14 4XZ 0.00653 15 4YZ 0.00740 16 2 H 1S 0.54105 17 2S 0.34205 18 3 C 1S 1.99223 19 2S 0.68129 20 2PX 0.69166 21 2PY 0.69922 22 2PZ 0.71780 23 3S 0.59020 24 3PX 0.24614 25 3PY 0.29688 26 3PZ 0.32135 27 4XX -0.00435 28 4YY -0.00006 29 4ZZ 0.00809 30 4XY 0.00900 31 4XZ 0.00433 32 4YZ 0.00816 33 4 H 1S 0.53258 34 2S 0.32589 35 5 H 1S 0.53650 36 2S 0.33621 37 6 C 1S 1.99218 38 2S 0.67986 39 2PX 0.69183 40 2PY 0.70493 41 2PZ 0.70820 42 3S 0.59298 43 3PX 0.27522 44 3PY 0.28753 45 3PZ 0.30738 46 4XX -0.00256 47 4YY 0.00134 48 4ZZ 0.00729 49 4XY 0.01073 50 4XZ 0.00421 51 4YZ 0.00477 52 7 H 1S 0.53503 53 2S 0.33522 54 8 C 1S 1.99216 55 2S 0.68033 56 2PX 0.70847 57 2PY 0.68757 58 2PZ 0.70907 59 3S 0.58887 60 3PX 0.29919 61 3PY 0.25711 62 3PZ 0.30896 63 4XX 0.00601 64 4YY -0.00490 65 4ZZ 0.00715 66 4XY 0.00761 67 4XZ 0.00318 68 4YZ 0.00669 69 9 H 1S 0.53488 70 2S 0.33394 71 10 H 1S 0.53490 72 2S 0.33601 73 11 H 1S 0.53493 74 2S 0.33493 75 12 C 1S 1.99218 76 2S 0.68021 77 2PX 0.68545 78 2PY 0.70195 79 2PZ 0.71675 80 3S 0.59169 81 3PX 0.26434 82 3PY 0.28767 83 3PZ 0.31746 84 4XX -0.00385 85 4YY 0.00007 86 4ZZ 0.00765 87 4XY 0.00898 88 4XZ 0.00451 89 4YZ 0.00849 90 13 H 1S 0.53487 91 2S 0.33455 92 14 H 1S 0.53500 93 2S 0.33554 94 15 C 1S 1.99221 95 2S 0.67913 96 2PX 0.69230 97 2PY 0.70843 98 2PZ 0.70916 99 3S 0.59224 100 3PX 0.26765 101 3PY 0.29740 102 3PZ 0.31002 103 4XX -0.00291 104 4YY 0.00169 105 4ZZ 0.00716 106 4XY 0.01034 107 4XZ 0.00413 108 4YZ 0.00485 109 16 H 1S 0.53539 110 2S 0.33294 111 17 H 1S 0.53538 112 2S 0.33233 113 18 N 1S 1.99189 114 2S 0.77673 115 2PX 0.73457 116 2PY 0.93976 117 2PZ 0.78304 118 3S 0.90111 119 3PX 0.32049 120 3PY 0.56673 121 3PZ 0.37156 122 4XX 0.00337 123 4YY -0.01763 124 4ZZ -0.00112 125 4XY 0.00847 126 4XZ 0.00676 127 4YZ 0.00479 128 19 C 1S 1.99188 129 2S 0.68389 130 2PX 0.72839 131 2PY 0.73056 132 2PZ 0.64525 133 3S 0.58808 134 3PX 0.34005 135 3PY 0.33675 136 3PZ 0.22003 137 4XX 0.00673 138 4YY 0.00268 139 4ZZ 0.00270 140 4XY 0.00658 141 4XZ 0.00684 142 4YZ 0.01584 143 20 H 1S 0.53236 144 2S 0.32008 145 21 H 1S 0.53382 146 2S 0.34030 147 22 H 1S 0.53335 148 2S 0.31585 149 23 C 1S 1.99190 150 2S 0.68544 151 2PX 0.70139 152 2PY 0.68765 153 2PZ 0.71218 154 3S 0.58501 155 3PX 0.29907 156 3PY 0.28025 157 3PZ 0.31506 158 4XX 0.00682 159 4YY 0.00692 160 4ZZ 0.00709 161 4XY 0.00794 162 4XZ 0.00501 163 4YZ 0.00770 164 24 H 1S 0.53236 165 2S 0.32078 166 25 H 1S 0.53290 167 2S 0.32033 168 26 H 1S 0.53384 169 2S 0.34242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832060 0.375417 0.389831 -0.031702 -0.036784 -0.033770 2 H 0.375417 0.643771 -0.044031 -0.005147 0.006300 -0.004434 3 C 0.389831 -0.044031 5.063942 0.360789 0.366794 0.358054 4 H -0.031702 -0.005147 0.360789 0.592086 -0.037118 -0.028774 5 H -0.036784 0.006300 0.366794 -0.037118 0.612004 -0.038311 6 C -0.033770 -0.004434 0.358054 -0.028774 -0.038311 5.013890 7 H -0.006185 0.005896 -0.039879 -0.004143 0.005949 0.373406 8 C -0.012748 -0.001027 -0.039972 0.004511 -0.004912 0.381544 9 H 0.004206 -0.000040 -0.031046 -0.002796 -0.004265 0.368337 10 H -0.001089 0.000196 -0.004375 -0.000052 0.004879 -0.040345 11 H 0.000224 -0.000036 0.004637 -0.000156 -0.000036 -0.033128 12 C -0.027691 -0.002621 -0.010031 -0.000019 -0.000368 -0.047901 13 H 0.003673 -0.000123 -0.000062 0.000015 -0.000040 0.005068 14 H -0.005949 0.006075 -0.000697 -0.000036 0.000166 -0.004641 15 C 0.359314 -0.059415 -0.057913 0.006166 -0.007926 -0.005823 16 H -0.036478 0.006219 -0.007112 -0.000024 0.005108 -0.000335 17 H -0.033838 -0.004223 0.005111 -0.000169 -0.000033 0.000061 18 N 0.315836 -0.045023 -0.053218 0.005212 -0.003331 0.003237 19 C -0.045240 0.006374 -0.006558 -0.000049 0.000305 0.000092 20 H 0.005236 -0.000173 0.000080 -0.000086 -0.000086 -0.000003 21 H -0.007574 -0.000235 -0.000282 0.000123 -0.000016 0.000039 22 H -0.002492 0.000040 0.002806 -0.000164 0.004501 -0.000210 23 C -0.046472 -0.007314 0.005269 0.000044 -0.000075 -0.000150 24 H 0.004965 0.000240 -0.000169 -0.000025 0.000008 0.000001 25 H -0.003877 0.007503 0.000209 -0.000054 0.000001 -0.000018 26 H -0.006149 -0.001093 -0.000235 0.000036 -0.000004 0.000018 7 8 9 10 11 12 1 C -0.006185 -0.012748 0.004206 -0.001089 0.000224 -0.027691 2 H 0.005896 -0.001027 -0.000040 0.000196 -0.000036 -0.002621 3 C -0.039879 -0.039972 -0.031046 -0.004375 0.004637 -0.010031 4 H -0.004143 0.004511 -0.002796 -0.000052 -0.000156 -0.000019 5 H 0.005949 -0.004912 -0.004265 0.004879 -0.000036 -0.000368 6 C 0.373406 0.381544 0.368337 -0.040345 -0.033128 -0.047901 7 H 0.611986 -0.040673 -0.037342 0.006031 -0.004270 -0.004558 8 C -0.040673 4.992212 -0.033017 0.372994 0.368928 0.388057 9 H -0.037342 -0.033017 0.606934 -0.004487 -0.002166 0.004921 10 H 0.006031 0.372994 -0.004487 0.612951 -0.037123 -0.040636 11 H -0.004270 0.368928 -0.002166 -0.037123 0.608191 -0.033544 12 C -0.004558 0.388057 0.004921 -0.040636 -0.033544 5.004257 13 H -0.000061 -0.033915 -0.000180 -0.004401 -0.002028 0.367856 14 H 0.004741 -0.040091 -0.000057 0.006031 -0.004315 0.373030 15 C -0.000785 -0.044055 -0.000085 -0.004533 0.004868 0.360365 16 H 0.000163 -0.005104 -0.000038 0.004934 -0.000027 -0.039197 17 H -0.000028 0.004617 0.000013 -0.000038 -0.000164 -0.031468 18 N 0.000014 0.000121 -0.000086 -0.000011 0.000003 0.003316 19 C -0.000004 -0.000019 0.000003 -0.000012 0.000000 0.000192 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 -0.000006 -0.000001 -0.000001 0.000000 -0.000231 22 H 0.000001 0.000013 0.000012 -0.000005 0.000000 0.000028 23 C -0.000010 0.000001 0.000002 0.000000 0.000000 0.000075 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 25 H -0.000003 0.000001 0.000000 0.000000 0.000000 0.000007 26 H 0.000000 -0.000003 0.000000 0.000000 0.000000 -0.000304 13 14 15 16 17 18 1 C 0.003673 -0.005949 0.359314 -0.036478 -0.033838 0.315836 2 H -0.000123 0.006075 -0.059415 0.006219 -0.004223 -0.045023 3 C -0.000062 -0.000697 -0.057913 -0.007112 0.005111 -0.053218 4 H 0.000015 -0.000036 0.006166 -0.000024 -0.000169 0.005212 5 H -0.000040 0.000166 -0.007926 0.005108 -0.000033 -0.003331 6 C 0.005068 -0.004641 -0.005823 -0.000335 0.000061 0.003237 7 H -0.000061 0.004741 -0.000785 0.000163 -0.000028 0.000014 8 C -0.033915 -0.040091 -0.044055 -0.005104 0.004617 0.000121 9 H -0.000180 -0.000057 -0.000085 -0.000038 0.000013 -0.000086 10 H -0.004401 0.006031 -0.004533 0.004934 -0.000038 -0.000011 11 H -0.002028 -0.004315 0.004868 -0.000027 -0.000164 0.000003 12 C 0.367856 0.373030 0.360365 -0.039197 -0.031468 0.003316 13 H 0.609541 -0.037566 -0.031700 -0.003946 -0.002651 -0.000099 14 H -0.037566 0.612634 -0.040756 0.005930 -0.003957 0.000000 15 C -0.031700 -0.040756 5.114980 0.369069 0.366610 -0.050007 16 H -0.003946 0.005930 0.369069 0.606815 -0.038069 -0.004062 17 H -0.002651 -0.003957 0.366610 -0.038069 0.603350 -0.002552 18 N -0.000099 0.000000 -0.050007 -0.004062 -0.002552 6.827316 19 C 0.000000 0.000007 -0.008509 0.003293 -0.000558 0.317245 20 H 0.000000 0.000000 0.000000 -0.000027 -0.000035 -0.039350 21 H 0.000022 -0.000004 0.006167 0.000849 0.000492 -0.044606 22 H -0.000001 -0.000001 -0.001701 0.000309 0.000101 -0.036896 23 C -0.000004 -0.000005 -0.004423 -0.000036 0.002190 0.318526 24 H 0.000000 0.000000 -0.000154 -0.000007 -0.000106 -0.039005 25 H -0.000001 0.000002 -0.000847 0.000014 0.000132 -0.037361 26 H 0.000018 -0.000008 0.004877 0.000083 0.002925 -0.044712 19 20 21 22 23 24 1 C -0.045240 0.005236 -0.007574 -0.002492 -0.046472 0.004965 2 H 0.006374 -0.000173 -0.000235 0.000040 -0.007314 0.000240 3 C -0.006558 0.000080 -0.000282 0.002806 0.005269 -0.000169 4 H -0.000049 -0.000086 0.000123 -0.000164 0.000044 -0.000025 5 H 0.000305 -0.000086 -0.000016 0.004501 -0.000075 0.000008 6 C 0.000092 -0.000003 0.000039 -0.000210 -0.000150 0.000001 7 H -0.000004 0.000000 0.000000 0.000001 -0.000010 0.000000 8 C -0.000019 0.000000 -0.000006 0.000013 0.000001 0.000000 9 H 0.000003 0.000000 -0.000001 0.000012 0.000002 0.000000 10 H -0.000012 0.000000 -0.000001 -0.000005 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000192 -0.000001 -0.000231 0.000028 0.000075 0.000003 13 H 0.000000 0.000000 0.000022 -0.000001 -0.000004 0.000000 14 H 0.000007 0.000000 -0.000004 -0.000001 -0.000005 0.000000 15 C -0.008509 0.000000 0.006167 -0.001701 -0.004423 -0.000154 16 H 0.003293 -0.000027 0.000849 0.000309 -0.000036 -0.000007 17 H -0.000558 -0.000035 0.000492 0.000101 0.002190 -0.000106 18 N 0.317245 -0.039350 -0.044606 -0.036896 0.318526 -0.039005 19 C 4.992151 0.380863 0.351088 0.379182 -0.059706 -0.001758 20 H 0.380863 0.575158 -0.045357 -0.025230 -0.002572 0.005629 21 H 0.351088 -0.045357 0.652910 -0.042231 -0.008603 -0.001883 22 H 0.379182 -0.025230 -0.042231 0.565549 0.006066 0.000082 23 C -0.059706 -0.002572 -0.008603 0.006066 4.989827 0.380023 24 H -0.001758 0.005629 -0.001883 0.000082 0.380023 0.575532 25 H 0.006009 0.000088 -0.000303 -0.000221 0.379540 -0.025174 26 H -0.008143 -0.001691 0.013755 -0.000339 0.347226 -0.045063 25 26 1 C -0.003877 -0.006149 2 H 0.007503 -0.001093 3 C 0.000209 -0.000235 4 H -0.000054 0.000036 5 H 0.000001 -0.000004 6 C -0.000018 0.000018 7 H -0.000003 0.000000 8 C 0.000001 -0.000003 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000007 -0.000304 13 H -0.000001 0.000018 14 H 0.000002 -0.000008 15 C -0.000847 0.004877 16 H 0.000014 0.000083 17 H 0.000132 0.002925 18 N -0.037361 -0.044712 19 C 0.006009 -0.008143 20 H 0.000088 -0.001691 21 H -0.000303 0.013755 22 H -0.000221 -0.000339 23 C 0.379540 0.347226 24 H -0.025174 -0.045063 25 H 0.570299 -0.042714 26 H -0.042714 0.657770 Mulliken atomic charges: 1 1 C 0.047274 2 H 0.116905 3 C -0.261940 4 H 0.141532 5 H 0.127291 6 C -0.265903 7 H 0.129753 8 C -0.257457 9 H 0.131178 10 H 0.129092 11 H 0.130143 12 C -0.263536 13 H 0.130584 14 H 0.129468 15 C -0.273780 16 H 0.131676 17 H 0.132287 18 N -0.390509 19 C -0.306250 20 H 0.147555 21 H 0.125886 22 H 0.150800 23 C -0.299419 24 H 0.146857 25 H 0.146767 26 H 0.123746 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.164179 2 H 0.000000 3 C 0.006883 4 H 0.000000 5 H 0.000000 6 C -0.004972 7 H 0.000000 8 C 0.001778 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.003484 13 H 0.000000 14 H 0.000000 15 C -0.009817 16 H 0.000000 17 H 0.000000 18 N -0.390509 19 C 0.117992 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.117951 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.381133 2 H -0.065920 3 C 0.056076 4 H -0.038191 5 H -0.037063 6 C 0.125831 7 H -0.050400 8 C 0.107061 9 H -0.065252 10 H -0.048229 11 H -0.061276 12 C 0.138599 13 H -0.070445 14 H -0.050269 15 C 0.002652 16 H -0.035195 17 H -0.046288 18 N -0.586914 19 C 0.292349 20 H -0.032754 21 H -0.077160 22 H -0.010230 23 C 0.312137 24 H -0.035692 25 H -0.020893 26 H -0.083666 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.315213 2 H 0.000000 3 C -0.019178 4 H 0.000000 5 H 0.000000 6 C 0.010179 7 H 0.000000 8 C -0.002444 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.017885 13 H 0.000000 14 H 0.000000 15 C -0.078831 16 H 0.000000 17 H 0.000000 18 N -0.586914 19 C 0.172204 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.171886 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1464.4320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2183 Y= 0.6296 Z= 0.3141 Tot= 0.7367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2509 YY= -59.8484 ZZ= -57.6474 XY= 1.4408 XZ= 0.7319 YZ= -1.3840 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3313 YY= -1.2661 ZZ= 0.9349 XY= 1.4408 XZ= 0.7319 YZ= -1.3840 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5640 YYY= -0.5799 ZZZ= -1.7874 XYY= -1.0223 XXY= 1.4293 XXZ= 0.7617 XZZ= 1.4870 YZZ= -0.2563 YYZ= 1.3070 XYZ= -2.2400 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1298.7118 YYYY= -415.6806 ZZZZ= -255.0404 XXXY= -3.0791 XXXZ= 2.5328 YYYX= 2.0564 YYYZ= 0.2747 ZZZX= -3.4562 ZZZY= -2.7237 XXYY= -295.7593 XXZZ= -264.3940 YYZZ= -111.8515 XXYZ= -6.0040 YYXZ= 0.7323 ZZXY= -0.8648 N-N= 4.966736804166D+02 E-N=-1.848885566254D+03 KE= 3.661928098299D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.31498 21.96209 2 (A)--O -10.20272 15.89039 3 (A)--O -10.19247 15.88341 4 (A)--O -10.19204 15.88327 5 (A)--O -10.17452 15.88494 6 (A)--O -10.17303 15.88278 7 (A)--O -10.17283 15.88804 8 (A)--O -10.17049 15.88509 9 (A)--O -10.16823 15.88514 10 (A)--O -0.89673 1.66553 11 (A)--O -0.81205 1.32851 12 (A)--O -0.73338 1.38147 13 (A)--O -0.72555 1.43960 14 (A)--O -0.69439 1.38371 15 (A)--O -0.63492 1.44575 16 (A)--O -0.60273 1.35632 17 (A)--O -0.57158 1.41490 18 (A)--O -0.54622 1.14755 19 (A)--O -0.47649 1.02617 20 (A)--O -0.45639 1.08353 21 (A)--O -0.44547 1.00698 22 (A)--O -0.44000 1.02306 23 (A)--O -0.43110 0.97722 24 (A)--O -0.41838 1.15503 25 (A)--O -0.40135 1.10620 26 (A)--O -0.38002 1.06847 27 (A)--O -0.37051 1.18487 28 (A)--O -0.36760 1.24618 29 (A)--O -0.35968 1.21821 30 (A)--O -0.35073 1.31923 31 (A)--O -0.33876 1.16964 32 (A)--O -0.33167 1.24581 33 (A)--O -0.31601 1.15292 34 (A)--O -0.30103 1.39131 35 (A)--O -0.29324 1.38166 36 (A)--O -0.19872 1.73141 37 (A)--V 0.08619 0.93403 38 (A)--V 0.10244 0.99751 39 (A)--V 0.10584 0.85621 40 (A)--V 0.12818 0.96027 41 (A)--V 0.14470 1.07149 42 (A)--V 0.14946 0.97744 43 (A)--V 0.15739 1.16155 44 (A)--V 0.15901 1.12032 45 (A)--V 0.16509 1.20495 46 (A)--V 0.16621 1.28938 47 (A)--V 0.17616 1.00201 48 (A)--V 0.17977 0.99709 49 (A)--V 0.18686 1.06232 50 (A)--V 0.19714 1.07166 51 (A)--V 0.20050 1.23772 52 (A)--V 0.21384 1.50520 53 (A)--V 0.21442 1.28768 54 (A)--V 0.23062 1.42434 55 (A)--V 0.23496 1.20814 56 (A)--V 0.24822 1.52228 57 (A)--V 0.26168 1.54125 58 (A)--V 0.27253 1.54586 59 (A)--V 0.28027 1.62290 60 (A)--V 0.28729 1.55036 61 (A)--V 0.29569 1.57635 62 (A)--V 0.30980 1.88077 63 (A)--V 0.50749 1.85882 64 (A)--V 0.51805 1.81719 65 (A)--V 0.52289 1.91028 66 (A)--V 0.52623 1.81867 67 (A)--V 0.54775 1.80777 68 (A)--V 0.55154 1.72262 69 (A)--V 0.56016 1.84555 70 (A)--V 0.57740 2.23580 71 (A)--V 0.58953 1.99623 72 (A)--V 0.61705 2.21547 73 (A)--V 0.62724 2.27301 74 (A)--V 0.65444 2.55252 75 (A)--V 0.66520 2.62658 76 (A)--V 0.69576 2.49824 77 (A)--V 0.70896 2.27831 78 (A)--V 0.72802 2.47002 79 (A)--V 0.74985 2.50102 80 (A)--V 0.75997 2.38365 81 (A)--V 0.78087 2.34976 82 (A)--V 0.80451 2.40123 83 (A)--V 0.82723 2.70534 84 (A)--V 0.83531 2.48762 85 (A)--V 0.85714 2.44419 86 (A)--V 0.85883 2.62993 87 (A)--V 0.87168 2.63300 88 (A)--V 0.88585 2.59967 89 (A)--V 0.88935 2.52927 90 (A)--V 0.89697 2.57381 91 (A)--V 0.90550 2.46428 92 (A)--V 0.91878 2.49568 93 (A)--V 0.92640 2.35729 94 (A)--V 0.94093 2.47459 95 (A)--V 0.94606 2.63972 96 (A)--V 0.95220 2.54649 97 (A)--V 0.97388 2.54107 98 (A)--V 0.97436 2.68754 99 (A)--V 0.98299 2.58940 100 (A)--V 0.99592 2.41252 101 (A)--V 1.00393 2.63952 102 (A)--V 1.01861 2.63601 103 (A)--V 1.03835 2.66505 104 (A)--V 1.11365 2.64225 105 (A)--V 1.14221 2.27032 106 (A)--V 1.17722 2.31225 107 (A)--V 1.19975 2.36441 108 (A)--V 1.29063 2.49118 109 (A)--V 1.35172 2.45165 110 (A)--V 1.36889 2.51424 111 (A)--V 1.40155 2.47355 112 (A)--V 1.40691 2.51566 113 (A)--V 1.42445 2.55201 114 (A)--V 1.50062 2.60914 115 (A)--V 1.52791 2.64577 116 (A)--V 1.57978 2.66158 117 (A)--V 1.65177 2.79094 118 (A)--V 1.68747 2.85578 119 (A)--V 1.73048 2.91693 120 (A)--V 1.73274 2.91669 121 (A)--V 1.77663 3.00227 122 (A)--V 1.79158 3.03841 123 (A)--V 1.85351 3.19982 124 (A)--V 1.88041 3.27184 125 (A)--V 1.90514 3.26906 126 (A)--V 1.91650 3.31465 127 (A)--V 1.93756 3.28677 128 (A)--V 1.94833 3.23449 129 (A)--V 1.96971 3.41786 130 (A)--V 2.00386 3.41819 131 (A)--V 2.02342 3.38016 132 (A)--V 2.03199 3.49486 133 (A)--V 2.04139 3.43512 134 (A)--V 2.04567 3.40039 135 (A)--V 2.07940 3.37277 136 (A)--V 2.11852 3.44160 137 (A)--V 2.12406 3.44277 138 (A)--V 2.14998 3.48463 139 (A)--V 2.18881 3.50430 140 (A)--V 2.21946 3.60674 141 (A)--V 2.26315 3.62839 142 (A)--V 2.27890 3.65420 143 (A)--V 2.30151 3.67209 144 (A)--V 2.32989 3.67664 145 (A)--V 2.36230 3.64437 146 (A)--V 2.37360 3.76058 147 (A)--V 2.40391 3.79878 148 (A)--V 2.41259 3.78357 149 (A)--V 2.41939 3.77500 150 (A)--V 2.49306 3.92133 151 (A)--V 2.52490 3.96639 152 (A)--V 2.56381 4.04142 153 (A)--V 2.62425 4.14633 154 (A)--V 2.63629 4.11730 155 (A)--V 2.64182 4.14933 156 (A)--V 2.71091 4.23524 157 (A)--V 2.74167 4.28278 158 (A)--V 2.83212 4.46628 159 (A)--V 2.83826 4.35240 160 (A)--V 2.91415 4.43423 161 (A)--V 4.01316 10.26937 162 (A)--V 4.17431 10.29484 163 (A)--V 4.26364 10.34146 164 (A)--V 4.27554 10.29704 165 (A)--V 4.31039 10.39698 166 (A)--V 4.33484 10.20367 167 (A)--V 4.55823 10.46504 168 (A)--V 4.56937 10.68663 169 (A)--V 4.63245 10.64745 Total kinetic energy from orbitals= 3.661928098299D+02 Exact polarizability: 102.773 0.981 83.934 0.551 -1.056 80.698 Approx polarizability: 124.176 0.849 117.262 0.789 -2.354 121.711 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249727 -0.005861932 -0.014675495 2 1 -0.000172427 -0.000684611 0.004732262 3 6 -0.006369229 0.007533873 0.011865838 4 1 0.001643732 -0.005584753 0.000929234 5 1 0.000573503 -0.000311828 -0.007378362 6 6 -0.009127559 0.001249880 -0.010805621 7 1 0.000730828 -0.000303755 0.006999911 8 6 -0.005297054 -0.008504359 0.009514292 9 1 0.006284424 -0.000130621 -0.000583044 10 1 0.000850617 0.001129128 -0.007004723 11 1 0.003096186 0.005452061 0.001323169 12 6 0.005516157 -0.006880640 -0.009882584 13 1 -0.003088254 0.005509462 -0.000762776 14 1 -0.000802637 0.000681606 0.007012388 15 6 0.009850389 -0.001799326 0.011343415 16 1 -0.000430724 -0.000117463 -0.007235723 17 1 -0.006744701 -0.000260305 0.000794493 18 7 -0.009443018 0.006022783 -0.001208620 19 6 0.004590872 0.000371999 0.017982989 20 1 -0.001000821 -0.004335004 -0.000668616 21 1 -0.005281750 0.004377020 -0.002812767 22 1 0.003818955 0.000454295 -0.002116423 23 6 0.016691097 0.001668691 -0.009579042 24 1 -0.001390399 -0.004258078 -0.000905124 25 1 0.001290567 0.000018230 0.004428324 26 1 -0.006038481 0.004563647 -0.001307394 ------------------------------------------------------------------- Cartesian Forces: Max 0.017982989 RMS 0.006000785 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000250( 1) -0.005862( 27) -0.014675( 53) 2 H -0.000172( 2) -0.000685( 28) 0.004732( 54) 3 C -0.006369( 3) 0.007534( 29) 0.011866( 55) 4 H 0.001644( 4) -0.005585( 30) 0.000929( 56) 5 H 0.000574( 5) -0.000312( 31) -0.007378( 57) 6 C -0.009128( 6) 0.001250( 32) -0.010806( 58) 7 H 0.000731( 7) -0.000304( 33) 0.007000( 59) 8 C -0.005297( 8) -0.008504( 34) 0.009514( 60) 9 H 0.006284( 9) -0.000131( 35) -0.000583( 61) 10 H 0.000851( 10) 0.001129( 36) -0.007005( 62) 11 H 0.003096( 11) 0.005452( 37) 0.001323( 63) 12 C 0.005516( 12) -0.006881( 38) -0.009883( 64) 13 H -0.003088( 13) 0.005509( 39) -0.000763( 65) 14 H -0.000803( 14) 0.000682( 40) 0.007012( 66) 15 C 0.009850( 15) -0.001799( 41) 0.011343( 67) 16 H -0.000431( 16) -0.000117( 42) -0.007236( 68) 17 H -0.006745( 17) -0.000260( 43) 0.000794( 69) 18 N -0.009443( 18) 0.006023( 44) -0.001209( 70) 19 C 0.004591( 19) 0.000372( 45) 0.017983( 71) 20 H -0.001001( 20) -0.004335( 46) -0.000669( 72) 21 H -0.005282( 21) 0.004377( 47) -0.002813( 73) 22 H 0.003819( 22) 0.000454( 48) -0.002116( 74) 23 C 0.016691( 23) 0.001669( 49) -0.009579( 75) 24 H -0.001390( 24) -0.004258( 50) -0.000905( 76) 25 H 0.001291( 25) 0.000018( 51) 0.004428( 77) 26 H -0.006038( 26) 0.004564( 52) -0.001307( 78) ------------------------------------------------------------------------ Internal Forces: Max 0.017982989 RMS 0.006000785 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. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.6736804166 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 169 RedAO= T NBF= 169 NBsUse= 169 1.00D-06 NBFU= 169 The nuclear repulsion energy is now 496.6736804166 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) = -369.835143364 A.U. after 9 cycles Convg = 0.4599D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 169 NBasis= 169 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 169 NOA= 36 NOB= 36 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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. Inv2: IOpt= 1 Iter= 1 AM= 7.80D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 89.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31937 -10.20332 -10.19944 -10.19788 -10.17001 Alpha occ. eigenvalues -- -10.16959 -10.16770 -10.16663 -10.16626 -0.90073 Alpha occ. eigenvalues -- -0.80919 -0.73045 -0.72389 -0.70041 -0.63700 Alpha occ. eigenvalues -- -0.59980 -0.57023 -0.54508 -0.47715 -0.45810 Alpha occ. eigenvalues -- -0.44630 -0.44077 -0.43010 -0.41833 -0.40235 Alpha occ. eigenvalues -- -0.38463 -0.36880 -0.36647 -0.36484 -0.35036 Alpha occ. eigenvalues -- -0.33614 -0.32939 -0.31312 -0.29793 -0.29071 Alpha occ. eigenvalues -- -0.20280 Alpha virt. eigenvalues -- 0.08376 0.10460 0.10664 0.12689 0.14293 Alpha virt. eigenvalues -- 0.14588 0.15494 0.15833 0.16427 0.16804 Alpha virt. eigenvalues -- 0.17737 0.18213 0.19012 0.19731 0.20175 Alpha virt. eigenvalues -- 0.21193 0.21564 0.22971 0.23578 0.24892 Alpha virt. eigenvalues -- 0.26199 0.27152 0.28052 0.29062 0.29668 Alpha virt. eigenvalues -- 0.31087 0.50495 0.51819 0.51909 0.52670 Alpha virt. eigenvalues -- 0.54814 0.55352 0.56260 0.57264 0.59180 Alpha virt. eigenvalues -- 0.61902 0.62864 0.65653 0.66810 0.69900 Alpha virt. eigenvalues -- 0.70643 0.72924 0.75020 0.75967 0.78078 Alpha virt. eigenvalues -- 0.80317 0.82194 0.83397 0.85889 0.86016 Alpha virt. eigenvalues -- 0.87157 0.88360 0.88984 0.89690 0.90702 Alpha virt. eigenvalues -- 0.91826 0.92605 0.94194 0.94497 0.95440 Alpha virt. eigenvalues -- 0.97255 0.97753 0.98301 0.99578 1.00352 Alpha virt. eigenvalues -- 1.01690 1.03576 1.11054 1.14496 1.17815 Alpha virt. eigenvalues -- 1.20196 1.28916 1.35119 1.37090 1.39746 Alpha virt. eigenvalues -- 1.40702 1.42446 1.49967 1.52749 1.58213 Alpha virt. eigenvalues -- 1.65152 1.68812 1.73325 1.73442 1.77817 Alpha virt. eigenvalues -- 1.79150 1.85213 1.88187 1.90666 1.91821 Alpha virt. eigenvalues -- 1.93703 1.94929 1.96818 2.00520 2.02285 Alpha virt. eigenvalues -- 2.03034 2.04187 2.04720 2.08178 2.11718 Alpha virt. eigenvalues -- 2.12050 2.14694 2.18951 2.21870 2.25831 Alpha virt. eigenvalues -- 2.27395 2.30393 2.33203 2.36330 2.37811 Alpha virt. eigenvalues -- 2.40357 2.41771 2.42187 2.49085 2.52335 Alpha virt. eigenvalues -- 2.56242 2.62444 2.63782 2.64432 2.71167 Alpha virt. eigenvalues -- 2.74569 2.82840 2.83857 2.91249 4.00982 Alpha virt. eigenvalues -- 4.17764 4.26339 4.27315 4.31143 4.32920 Alpha virt. eigenvalues -- 4.56360 4.57232 4.63257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836220 0.375330 0.390287 -0.032428 -0.037176 -0.033887 2 H 0.375330 0.642462 -0.043796 -0.005158 0.006303 -0.004205 3 C 0.390287 -0.043796 5.063259 0.360469 0.366510 0.358891 4 H -0.032428 -0.005158 0.360469 0.596414 -0.037499 -0.028692 5 H -0.037176 0.006303 0.366510 -0.037499 0.612784 -0.037826 6 C -0.033887 -0.004205 0.358891 -0.028692 -0.037826 5.010826 7 H -0.006369 0.005894 -0.040244 -0.004134 0.005931 0.373979 8 C -0.012824 -0.001056 -0.040108 0.004512 -0.004768 0.381764 9 H 0.004204 -0.000044 -0.031104 -0.002773 -0.004266 0.370125 10 H -0.001072 0.000197 -0.004494 -0.000051 0.004886 -0.040512 11 H 0.000231 -0.000036 0.004602 -0.000154 -0.000036 -0.032571 12 C -0.027977 -0.002478 -0.010256 -0.000019 -0.000392 -0.047774 13 H 0.003696 -0.000123 -0.000046 0.000015 -0.000040 0.005031 14 H -0.006114 0.006057 -0.000689 -0.000036 0.000166 -0.004606 15 C 0.361454 -0.058845 -0.057220 0.006127 -0.007880 -0.006176 16 H -0.036663 0.006239 -0.007055 -0.000026 0.005091 -0.000361 17 H -0.034399 -0.004242 0.005123 -0.000172 -0.000033 0.000050 18 N 0.312256 -0.045313 -0.052875 0.005027 -0.003363 0.003187 19 C -0.044939 0.006390 -0.006600 -0.000033 0.000119 0.000087 20 H 0.005224 -0.000175 0.000081 -0.000086 -0.000080 -0.000003 21 H -0.007141 -0.000224 -0.000283 0.000122 0.000005 0.000038 22 H -0.002527 0.000050 0.003043 -0.000178 0.004566 -0.000215 23 C -0.046519 -0.007565 0.005296 0.000040 -0.000081 -0.000151 24 H 0.004992 0.000253 -0.000172 -0.000025 0.000009 0.000001 25 H -0.003694 0.007414 0.000206 -0.000054 0.000002 -0.000018 26 H -0.005742 -0.001061 -0.000231 0.000036 -0.000004 0.000018 7 8 9 10 11 12 1 C -0.006369 -0.012824 0.004204 -0.001072 0.000231 -0.027977 2 H 0.005894 -0.001056 -0.000044 0.000197 -0.000036 -0.002478 3 C -0.040244 -0.040108 -0.031104 -0.004494 0.004602 -0.010256 4 H -0.004134 0.004512 -0.002773 -0.000051 -0.000154 -0.000019 5 H 0.005931 -0.004768 -0.004266 0.004886 -0.000036 -0.000392 6 C 0.373979 0.381764 0.370125 -0.040512 -0.032571 -0.047774 7 H 0.608913 -0.040340 -0.036505 0.005973 -0.004210 -0.004564 8 C -0.040340 4.988051 -0.032426 0.373716 0.371777 0.387944 9 H -0.036505 -0.032426 0.597477 -0.004428 -0.002159 0.004886 10 H 0.005973 0.373716 -0.004428 0.609919 -0.035895 -0.040905 11 H -0.004210 0.371777 -0.002159 -0.035895 0.592785 -0.033062 12 C -0.004564 0.387944 0.004886 -0.040905 -0.033062 5.002542 13 H -0.000061 -0.033325 -0.000175 -0.004355 -0.002033 0.369213 14 H 0.004726 -0.039681 -0.000058 0.005981 -0.004259 0.373423 15 C -0.000772 -0.044005 -0.000068 -0.004679 0.004826 0.360811 16 H 0.000163 -0.004930 -0.000038 0.004943 -0.000028 -0.038730 17 H -0.000027 0.004619 0.000013 -0.000037 -0.000162 -0.031302 18 N 0.000015 0.000119 -0.000085 -0.000010 0.000003 0.003288 19 C -0.000004 -0.000018 0.000003 -0.000012 0.000000 0.000183 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 -0.000006 -0.000001 -0.000001 0.000000 -0.000232 22 H 0.000002 0.000013 0.000012 -0.000004 0.000000 0.000029 23 C -0.000009 0.000002 0.000002 0.000000 0.000000 0.000079 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 25 H -0.000003 0.000001 0.000000 0.000000 0.000000 0.000007 26 H 0.000000 -0.000003 0.000000 0.000000 0.000000 -0.000305 13 14 15 16 17 18 1 C 0.003696 -0.006114 0.361454 -0.036663 -0.034399 0.312256 2 H -0.000123 0.006057 -0.058845 0.006239 -0.004242 -0.045313 3 C -0.000046 -0.000689 -0.057220 -0.007055 0.005123 -0.052875 4 H 0.000015 -0.000036 0.006127 -0.000026 -0.000172 0.005027 5 H -0.000040 0.000166 -0.007880 0.005091 -0.000033 -0.003363 6 C 0.005031 -0.004606 -0.006176 -0.000361 0.000050 0.003187 7 H -0.000061 0.004726 -0.000772 0.000163 -0.000027 0.000015 8 C -0.033325 -0.039681 -0.044005 -0.004930 0.004619 0.000119 9 H -0.000175 -0.000058 -0.000068 -0.000038 0.000013 -0.000085 10 H -0.004355 0.005981 -0.004679 0.004943 -0.000037 -0.000010 11 H -0.002033 -0.004259 0.004826 -0.000028 -0.000162 0.000003 12 C 0.369213 0.373423 0.360811 -0.038730 -0.031302 0.003288 13 H 0.602923 -0.036975 -0.031907 -0.003972 -0.002662 -0.000098 14 H -0.036975 0.610303 -0.041154 0.005927 -0.003943 0.000001 15 C -0.031907 -0.041154 5.114502 0.368526 0.365150 -0.050044 16 H -0.003972 0.005927 0.368526 0.608239 -0.038689 -0.004108 17 H -0.002662 -0.003943 0.365150 -0.038689 0.610256 -0.002492 18 N -0.000098 0.000001 -0.050044 -0.004108 -0.002492 6.830481 19 C 0.000000 0.000007 -0.008487 0.003274 -0.000568 0.317948 20 H 0.000000 0.000000 0.000009 -0.000017 -0.000036 -0.040059 21 H 0.000022 -0.000003 0.006114 0.000803 0.000469 -0.044711 22 H -0.000001 -0.000001 -0.001653 0.000297 0.000104 -0.036577 23 C -0.000004 -0.000005 -0.004445 -0.000035 0.002057 0.319602 24 H 0.000000 0.000000 -0.000156 -0.000006 -0.000099 -0.039736 25 H -0.000001 0.000003 -0.000846 0.000016 0.000149 -0.037339 26 H 0.000017 -0.000008 0.004940 0.000061 0.002857 -0.044687 19 20 21 22 23 24 1 C -0.044939 0.005224 -0.007141 -0.002527 -0.046519 0.004992 2 H 0.006390 -0.000175 -0.000224 0.000050 -0.007565 0.000253 3 C -0.006600 0.000081 -0.000283 0.003043 0.005296 -0.000172 4 H -0.000033 -0.000086 0.000122 -0.000178 0.000040 -0.000025 5 H 0.000119 -0.000080 0.000005 0.004566 -0.000081 0.000009 6 C 0.000087 -0.000003 0.000038 -0.000215 -0.000151 0.000001 7 H -0.000004 0.000000 0.000000 0.000002 -0.000009 0.000000 8 C -0.000018 0.000000 -0.000006 0.000013 0.000002 0.000000 9 H 0.000003 0.000000 -0.000001 0.000012 0.000002 0.000000 10 H -0.000012 0.000000 -0.000001 -0.000004 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000183 -0.000001 -0.000232 0.000029 0.000079 0.000003 13 H 0.000000 0.000000 0.000022 -0.000001 -0.000004 0.000000 14 H 0.000007 0.000000 -0.000003 -0.000001 -0.000005 0.000000 15 C -0.008487 0.000009 0.006114 -0.001653 -0.004445 -0.000156 16 H 0.003274 -0.000017 0.000803 0.000297 -0.000035 -0.000006 17 H -0.000568 -0.000036 0.000469 0.000104 0.002057 -0.000099 18 N 0.317948 -0.040059 -0.044711 -0.036577 0.319602 -0.039736 19 C 4.991374 0.378604 0.350757 0.380298 -0.060046 -0.001826 20 H 0.378604 0.589118 -0.046636 -0.025631 -0.002729 0.005859 21 H 0.350757 -0.046636 0.654846 -0.041790 -0.008887 -0.001940 22 H 0.380298 -0.025631 -0.041790 0.560217 0.006100 0.000080 23 C -0.060046 -0.002729 -0.008887 0.006100 4.990187 0.377568 24 H -0.001826 0.005859 -0.001940 0.000080 0.377568 0.590436 25 H 0.006065 0.000087 -0.000310 -0.000217 0.380141 -0.025798 26 H -0.008284 -0.001744 0.014010 -0.000345 0.346184 -0.046453 25 26 1 C -0.003694 -0.005742 2 H 0.007414 -0.001061 3 C 0.000206 -0.000231 4 H -0.000054 0.000036 5 H 0.000002 -0.000004 6 C -0.000018 0.000018 7 H -0.000003 0.000000 8 C 0.000001 -0.000003 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000007 -0.000305 13 H -0.000001 0.000017 14 H 0.000003 -0.000008 15 C -0.000846 0.004940 16 H 0.000016 0.000061 17 H 0.000149 0.002857 18 N -0.037339 -0.044687 19 C 0.006065 -0.008284 20 H 0.000087 -0.001744 21 H -0.000310 0.014010 22 H -0.000217 -0.000345 23 C 0.380141 0.346184 24 H -0.025798 -0.046453 25 H 0.569550 -0.042683 26 H -0.042683 0.660936 Mulliken atomic charges: 1 1 C 0.045577 2 H 0.117732 3 C -0.262594 4 H 0.138757 5 H 0.127073 6 C -0.267000 7 H 0.131645 8 C -0.259028 9 H 0.137407 10 H 0.130842 11 H 0.140382 12 C -0.264411 13 H 0.134859 14 H 0.130938 15 C -0.274119 16 H 0.131080 17 H 0.128017 18 N -0.390430 19 C -0.304293 20 H 0.138217 21 H 0.124977 22 H 0.154330 23 C -0.296781 24 H 0.137011 25 H 0.147322 26 H 0.122492 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.163309 2 H 0.000000 3 C 0.003236 4 H 0.000000 5 H 0.000000 6 C 0.002051 7 H 0.000000 8 C 0.012196 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.001387 13 H 0.000000 14 H 0.000000 15 C -0.015023 16 H 0.000000 17 H 0.000000 18 N -0.390430 19 C 0.113231 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.110043 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.381562 2 H -0.065664 3 C 0.057091 4 H -0.040886 5 H -0.038062 6 C 0.124560 7 H -0.048691 8 C 0.103644 9 H -0.059166 10 H -0.046213 11 H -0.051480 12 C 0.137994 13 H -0.065865 14 H -0.049022 15 C 0.004440 16 H -0.036218 17 H -0.050589 18 N -0.588833 19 C 0.294574 20 H -0.041436 21 H -0.078357 22 H -0.007012 23 C 0.314619 24 H -0.045053 25 H -0.020592 26 H -0.085348 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.315898 2 H 0.000000 3 C -0.021857 4 H 0.000000 5 H 0.000000 6 C 0.016703 7 H 0.000000 8 C 0.005951 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.023107 13 H 0.000000 14 H 0.000000 15 C -0.082366 16 H 0.000000 17 H 0.000000 18 N -0.588833 19 C 0.167770 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.163627 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1464.4217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7119 Y= 0.6248 Z= 0.3115 Tot= 0.9971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2650 YY= -59.8130 ZZ= -57.6548 XY= 1.4375 XZ= 0.7313 YZ= -1.3628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3126 YY= -1.2354 ZZ= 0.9228 XY= 1.4375 XZ= 0.7313 YZ= -1.3628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0753 YYY= -0.6415 ZZZ= -1.8323 XYY= -1.9082 XXY= 1.5104 XXZ= 0.7497 XZZ= 0.9065 YZZ= -0.2500 YYZ= 1.3519 XYZ= -2.2126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1300.2588 YYYY= -415.3748 ZZZZ= -255.0523 XXXY= -2.9202 XXXZ= 2.8003 YYYX= 1.9678 YYYZ= 0.3545 ZZZX= -3.5615 ZZZY= -2.6997 XXYY= -294.9783 XXZZ= -264.9964 YYZZ= -111.8064 XXYZ= -5.2965 YYXZ= 0.6768 ZZXY= -0.8654 N-N= 4.966736804166D+02 E-N=-1.848887798311D+03 KE= 3.661927826241D+02 Exact polarizability: 102.771 0.996 83.922 0.542 -1.074 80.706 Approx polarizability: 124.155 0.915 117.284 0.787 -2.372 121.737 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004727171 -0.006561244 0.012985701 2 1 0.000186889 0.000703921 -0.004689506 3 6 -0.003328558 0.011885728 -0.009291594 4 1 0.003367970 -0.004401104 -0.002324849 5 1 0.000643306 -0.002190590 0.007116494 6 6 0.005373074 0.005703953 0.011695849 7 1 -0.000923831 0.000657633 -0.006886587 8 6 0.008760535 0.001338961 -0.010382356 9 1 -0.003438119 -0.004981357 -0.000192661 10 1 -0.000764062 -0.001490479 0.006885496 11 1 -0.005930055 0.000874742 -0.000376290 12 6 0.002906544 -0.010434858 0.007446447 13 1 -0.002315375 0.005294703 0.002149693 14 1 -0.000767392 0.002555878 -0.006517305 15 6 -0.005480931 -0.006524751 -0.012515210 16 1 0.001070830 -0.001314098 0.007102203 17 1 0.004283770 0.005570063 -0.000110042 18 7 0.002343514 0.010633980 0.003479223 19 6 -0.005218661 0.000543512 -0.018200820 20 1 0.004446961 -0.001956513 -0.000145306 21 1 -0.000065466 0.006111699 0.004324569 22 1 -0.002477780 -0.003058556 0.001634230 23 6 -0.010875155 -0.014577479 0.008195219 24 1 0.004687852 -0.001638205 0.000166743 25 1 -0.001353012 -0.000015171 -0.004396855 26 1 0.000139979 0.007269631 0.002847514 ------------------------------------------------------------------- Cartesian Forces: Max 0.018200820 RMS 0.006021155 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. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.6736804166 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 169 RedAO= T NBF= 169 NBsUse= 169 1.00D-06 NBFU= 169 The nuclear repulsion energy is now 496.6736804166 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) = -369.834818750 A.U. after 9 cycles Convg = 0.4505D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 169 NBasis= 169 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 169 NOA= 36 NOB= 36 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 89.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31064 -10.20213 -10.18623 -10.18553 -10.17961 Alpha occ. eigenvalues -- -10.17905 -10.17822 -10.17139 -10.16984 -0.89285 Alpha occ. eigenvalues -- -0.81506 -0.73644 -0.72722 -0.68842 -0.63313 Alpha occ. eigenvalues -- -0.60563 -0.57327 -0.54682 -0.47673 -0.45467 Alpha occ. eigenvalues -- -0.44770 -0.43980 -0.42974 -0.41757 -0.40078 Alpha occ. eigenvalues -- -0.37579 -0.37289 -0.36761 -0.35478 -0.35074 Alpha occ. eigenvalues -- -0.34108 -0.33438 -0.31791 -0.30386 -0.29548 Alpha occ. eigenvalues -- -0.19461 Alpha virt. eigenvalues -- 0.08537 0.10231 0.10465 0.12789 0.14482 Alpha virt. eigenvalues -- 0.15247 0.15573 0.15832 0.16658 0.16959 Alpha virt. eigenvalues -- 0.17235 0.17921 0.18231 0.19907 0.20024 Alpha virt. eigenvalues -- 0.21240 0.21758 0.23177 0.23410 0.24767 Alpha virt. eigenvalues -- 0.26116 0.27405 0.28049 0.28420 0.29533 Alpha virt. eigenvalues -- 0.30907 0.50948 0.51659 0.52505 0.52705 Alpha virt. eigenvalues -- 0.54545 0.55217 0.55718 0.58308 0.58747 Alpha virt. eigenvalues -- 0.61509 0.62570 0.65219 0.66269 0.69249 Alpha virt. eigenvalues -- 0.71108 0.72680 0.74903 0.76111 0.78097 Alpha virt. eigenvalues -- 0.80548 0.83160 0.83688 0.85556 0.85746 Alpha virt. eigenvalues -- 0.86997 0.88742 0.88901 0.89634 0.90615 Alpha virt. eigenvalues -- 0.91929 0.92589 0.93974 0.94673 0.95031 Alpha virt. eigenvalues -- 0.97052 0.97634 0.98329 0.99633 1.00511 Alpha virt. eigenvalues -- 1.02119 1.04143 1.11680 1.13953 1.17624 Alpha virt. eigenvalues -- 1.19763 1.29208 1.35199 1.36685 1.40526 Alpha virt. eigenvalues -- 1.40647 1.42514 1.50143 1.52860 1.57735 Alpha virt. eigenvalues -- 1.65199 1.68677 1.72770 1.73104 1.77510 Alpha virt. eigenvalues -- 1.79163 1.85461 1.87889 1.90337 1.91481 Alpha virt. eigenvalues -- 1.93796 1.94750 1.97106 2.00291 2.02194 Alpha virt. eigenvalues -- 2.03432 2.04177 2.04479 2.07710 2.11860 Alpha virt. eigenvalues -- 2.12853 2.15320 2.18819 2.21983 2.26808 Alpha virt. eigenvalues -- 2.28413 2.29900 2.32775 2.36116 2.36905 Alpha virt. eigenvalues -- 2.40428 2.40751 2.41704 2.49520 2.52642 Alpha virt. eigenvalues -- 2.56520 2.62322 2.63476 2.64026 2.71013 Alpha virt. eigenvalues -- 2.73766 2.83590 2.83805 2.91585 4.01636 Alpha virt. eigenvalues -- 4.17094 4.26170 4.27970 4.30973 4.34055 Alpha virt. eigenvalues -- 4.55281 4.56645 4.63233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828629 0.375462 0.389207 -0.030986 -0.036392 -0.033645 2 H 0.375462 0.645113 -0.044269 -0.005140 0.006298 -0.004661 3 C 0.389207 -0.044269 5.065246 0.361062 0.367043 0.356848 4 H -0.030986 -0.005140 0.361062 0.587806 -0.036745 -0.028843 5 H -0.036392 0.006298 0.367043 -0.036745 0.611234 -0.038795 6 C -0.033645 -0.004661 0.356848 -0.028843 -0.038795 5.017533 7 H -0.005998 0.005902 -0.039515 -0.004153 0.005969 0.372806 8 C -0.012678 -0.000998 -0.039823 0.004509 -0.005056 0.381242 9 H 0.004206 -0.000035 -0.030970 -0.002820 -0.004263 0.366412 10 H -0.001106 0.000196 -0.004253 -0.000052 0.004874 -0.040179 11 H 0.000217 -0.000036 0.004671 -0.000159 -0.000035 -0.033685 12 C -0.027388 -0.002762 -0.009807 -0.000020 -0.000346 -0.048031 13 H 0.003648 -0.000122 -0.000080 0.000016 -0.000040 0.005107 14 H -0.005784 0.006099 -0.000705 -0.000037 0.000167 -0.004681 15 C 0.356991 -0.060005 -0.058631 0.006208 -0.007979 -0.005462 16 H -0.036307 0.006200 -0.007175 -0.000022 0.005126 -0.000309 17 H -0.033304 -0.004208 0.005098 -0.000165 -0.000034 0.000072 18 N 0.319159 -0.044733 -0.053558 0.005401 -0.003300 0.003287 19 C -0.045536 0.006361 -0.006521 -0.000065 0.000492 0.000096 20 H 0.005245 -0.000170 0.000080 -0.000085 -0.000092 -0.000003 21 H -0.008004 -0.000247 -0.000281 0.000125 -0.000037 0.000039 22 H -0.002455 0.000030 0.002574 -0.000151 0.004455 -0.000205 23 C -0.046434 -0.007062 0.005242 0.000048 -0.000070 -0.000149 24 H 0.004935 0.000227 -0.000166 -0.000025 0.000008 0.000001 25 H -0.004057 0.007602 0.000212 -0.000055 0.000001 -0.000017 26 H -0.006546 -0.001125 -0.000238 0.000037 -0.000005 0.000018 7 8 9 10 11 12 1 C -0.005998 -0.012678 0.004206 -0.001106 0.000217 -0.027388 2 H 0.005902 -0.000998 -0.000035 0.000196 -0.000036 -0.002762 3 C -0.039515 -0.039823 -0.030970 -0.004253 0.004671 -0.009807 4 H -0.004153 0.004509 -0.002820 -0.000052 -0.000159 -0.000020 5 H 0.005969 -0.005056 -0.004263 0.004874 -0.000035 -0.000346 6 C 0.372806 0.381242 0.366412 -0.040179 -0.033685 -0.048031 7 H 0.615080 -0.041009 -0.038194 0.006090 -0.004330 -0.004555 8 C -0.041009 4.996869 -0.033616 0.372261 0.365755 0.388049 9 H -0.038194 -0.033616 0.616562 -0.004549 -0.002173 0.004957 10 H 0.006090 0.372261 -0.004549 0.615991 -0.038369 -0.040369 11 H -0.004330 0.365755 -0.002173 -0.038369 0.624038 -0.034023 12 C -0.004555 0.388049 0.004957 -0.040369 -0.034023 5.006556 13 H -0.000060 -0.034517 -0.000185 -0.004449 -0.002021 0.366409 14 H 0.004757 -0.040500 -0.000057 0.006082 -0.004370 0.372612 15 C -0.000799 -0.044105 -0.000104 -0.004382 0.004909 0.359554 16 H 0.000163 -0.005278 -0.000038 0.004928 -0.000026 -0.039666 17 H -0.000028 0.004614 0.000013 -0.000039 -0.000166 -0.031630 18 N 0.000013 0.000123 -0.000087 -0.000011 0.000003 0.003342 19 C -0.000004 -0.000019 0.000003 -0.000012 0.000000 0.000202 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 -0.000007 -0.000001 -0.000001 0.000000 -0.000229 22 H 0.000001 0.000013 0.000012 -0.000006 0.000000 0.000026 23 C -0.000010 0.000001 0.000002 0.000000 0.000000 0.000071 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 25 H -0.000003 0.000001 0.000000 0.000000 0.000000 0.000007 26 H 0.000000 -0.000003 0.000000 0.000000 0.000000 -0.000302 13 14 15 16 17 18 1 C 0.003648 -0.005784 0.356991 -0.036307 -0.033304 0.319159 2 H -0.000122 0.006099 -0.060005 0.006200 -0.004208 -0.044733 3 C -0.000080 -0.000705 -0.058631 -0.007175 0.005098 -0.053558 4 H 0.000016 -0.000037 0.006208 -0.000022 -0.000165 0.005401 5 H -0.000040 0.000167 -0.007979 0.005126 -0.000034 -0.003300 6 C 0.005107 -0.004681 -0.005462 -0.000309 0.000072 0.003287 7 H -0.000060 0.004757 -0.000799 0.000163 -0.000028 0.000013 8 C -0.034517 -0.040500 -0.044105 -0.005278 0.004614 0.000123 9 H -0.000185 -0.000057 -0.000104 -0.000038 0.000013 -0.000087 10 H -0.004449 0.006082 -0.004382 0.004928 -0.000039 -0.000011 11 H -0.002021 -0.004370 0.004909 -0.000026 -0.000166 0.000003 12 C 0.366409 0.372612 0.359554 -0.039666 -0.031630 0.003342 13 H 0.616264 -0.038171 -0.031476 -0.003919 -0.002640 -0.000100 14 H -0.038171 0.614983 -0.040359 0.005935 -0.003972 -0.000001 15 C -0.031476 -0.040359 5.116093 0.369591 0.368000 -0.049952 16 H -0.003919 0.005935 0.369591 0.605405 -0.037455 -0.004016 17 H -0.002640 -0.003972 0.368000 -0.037455 0.596540 -0.002615 18 N -0.000100 -0.000001 -0.049952 -0.004016 -0.002615 6.824495 19 C 0.000001 0.000006 -0.008533 0.003321 -0.000549 0.316489 20 H 0.000000 0.000000 -0.000008 -0.000038 -0.000035 -0.038643 21 H 0.000023 -0.000004 0.006224 0.000900 0.000517 -0.044497 22 H -0.000001 -0.000001 -0.001752 0.000322 0.000098 -0.037225 23 C -0.000003 -0.000005 -0.004400 -0.000037 0.002329 0.317313 24 H 0.000000 0.000000 -0.000152 -0.000007 -0.000112 -0.038274 25 H -0.000001 0.000002 -0.000849 0.000012 0.000115 -0.037391 26 H 0.000018 -0.000008 0.004816 0.000104 0.003006 -0.044732 19 20 21 22 23 24 1 C -0.045536 0.005245 -0.008004 -0.002455 -0.046434 0.004935 2 H 0.006361 -0.000170 -0.000247 0.000030 -0.007062 0.000227 3 C -0.006521 0.000080 -0.000281 0.002574 0.005242 -0.000166 4 H -0.000065 -0.000085 0.000125 -0.000151 0.000048 -0.000025 5 H 0.000492 -0.000092 -0.000037 0.004455 -0.000070 0.000008 6 C 0.000096 -0.000003 0.000039 -0.000205 -0.000149 0.000001 7 H -0.000004 0.000000 0.000000 0.000001 -0.000010 0.000000 8 C -0.000019 0.000000 -0.000007 0.000013 0.000001 0.000000 9 H 0.000003 0.000000 -0.000001 0.000012 0.000002 0.000000 10 H -0.000012 0.000000 -0.000001 -0.000006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000202 -0.000001 -0.000229 0.000026 0.000071 0.000003 13 H 0.000001 0.000000 0.000023 -0.000001 -0.000003 0.000000 14 H 0.000006 0.000000 -0.000004 -0.000001 -0.000005 0.000000 15 C -0.008533 -0.000008 0.006224 -0.001752 -0.004400 -0.000152 16 H 0.003321 -0.000038 0.000900 0.000322 -0.000037 -0.000007 17 H -0.000549 -0.000035 0.000517 0.000098 0.002329 -0.000112 18 N 0.316489 -0.038643 -0.044497 -0.037225 0.317313 -0.038274 19 C 4.993224 0.382878 0.351422 0.378015 -0.059358 -0.001692 20 H 0.382878 0.561529 -0.044093 -0.024827 -0.002420 0.005410 21 H 0.351422 -0.044093 0.650950 -0.042673 -0.008326 -0.001827 22 H 0.378015 -0.024827 -0.042673 0.570913 0.006033 0.000084 23 C -0.059358 -0.002420 -0.008326 0.006033 4.989912 0.382189 24 H -0.001692 0.005410 -0.001827 0.000084 0.382189 0.561032 25 H 0.005955 0.000089 -0.000296 -0.000225 0.378935 -0.024552 26 H -0.008007 -0.001639 0.013505 -0.000333 0.348240 -0.043696 25 26 1 C -0.004057 -0.006546 2 H 0.007602 -0.001125 3 C 0.000212 -0.000238 4 H -0.000055 0.000037 5 H 0.000001 -0.000005 6 C -0.000017 0.000018 7 H -0.000003 0.000000 8 C 0.000001 -0.000003 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000007 -0.000302 13 H -0.000001 0.000018 14 H 0.000002 -0.000008 15 C -0.000849 0.004816 16 H 0.000012 0.000104 17 H 0.000115 0.003006 18 N -0.037391 -0.044732 19 C 0.005955 -0.008007 20 H 0.000089 -0.001639 21 H -0.000296 0.013505 22 H -0.000225 -0.000333 23 C 0.378935 0.348240 24 H -0.024552 -0.043696 25 H 0.571034 -0.042751 26 H -0.042751 0.654623 Mulliken atomic charges: 1 1 C 0.048922 2 H 0.116083 3 C -0.261292 4 H 0.144309 5 H 0.127523 6 C -0.264796 7 H 0.127877 8 C -0.255828 9 H 0.124922 10 H 0.127357 11 H 0.119800 12 C -0.262660 13 H 0.126301 14 H 0.128012 15 C -0.273438 16 H 0.132283 17 H 0.136547 18 N -0.390490 19 C -0.308169 20 H 0.156824 21 H 0.126818 22 H 0.147276 23 C -0.302040 24 H 0.156612 25 H 0.146231 26 H 0.125016 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.165005 2 H 0.000000 3 C 0.010540 4 H 0.000000 5 H 0.000000 6 C -0.011997 7 H 0.000000 8 C -0.008670 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.008347 13 H 0.000000 14 H 0.000000 15 C -0.004608 16 H 0.000000 17 H 0.000000 18 N -0.390490 19 C 0.122748 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.125819 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.380781 2 H -0.066152 3 C 0.054925 4 H -0.035458 5 H -0.036061 6 C 0.127172 7 H -0.052104 8 C 0.110507 9 H -0.071355 10 H -0.050226 11 H -0.071161 12 C 0.139233 13 H -0.075061 14 H -0.051503 15 C 0.000845 16 H -0.034206 17 H -0.041993 18 N -0.584880 19 C 0.290097 20 H -0.024102 21 H -0.075913 22 H -0.013450 23 C 0.309591 24 H -0.026422 25 H -0.021150 26 H -0.081956 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.314630 2 H 0.000000 3 C -0.016594 4 H 0.000000 5 H 0.000000 6 C 0.003714 7 H 0.000000 8 C -0.010880 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.012668 13 H 0.000000 14 H 0.000000 15 C -0.075353 16 H 0.000000 17 H 0.000000 18 N -0.584880 19 C 0.176633 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.180062 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1464.4502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2754 Y= 0.6343 Z= 0.3168 Tot= 0.7606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2458 YY= -59.8850 ZZ= -57.6403 XY= 1.4446 XZ= 0.7324 YZ= -1.4049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3446 YY= -1.2946 ZZ= 0.9501 XY= 1.4446 XZ= 0.7324 YZ= -1.4049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.0495 YYY= -0.5184 ZZZ= -1.7425 XYY= -0.1353 XXY= 1.3490 XXZ= 0.7750 XZZ= 2.0673 YZZ= -0.2622 YYZ= 1.2614 XYZ= -2.2665 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1297.4009 YYYY= -416.0006 ZZZZ= -255.0307 XXXY= -3.2237 XXXZ= 2.2644 YYYX= 2.1445 YYYZ= 0.1945 ZZZX= -3.3513 ZZZY= -2.7471 XXYY= -296.5589 XXZZ= -263.8018 YYZZ= -111.8987 XXYZ= -6.7088 YYXZ= 0.7875 ZZXY= -0.8620 N-N= 4.966736804166D+02 E-N=-1.848882650683D+03 KE= 3.661929175363D+02 Exact polarizability: 102.808 0.967 83.947 0.559 -1.040 80.689 Approx polarizability: 124.263 0.780 117.256 0.793 -2.336 121.694 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007317789 -0.006789862 0.012998339 2 1 0.000119326 0.000804945 -0.004760281 3 6 -0.003437614 0.011874394 -0.009189598 4 1 0.003324754 -0.004196239 -0.002197547 5 1 0.000703870 -0.002219717 0.006966798 6 6 0.005852495 0.005587860 0.011814801 7 1 -0.000934794 0.000822163 -0.007003961 8 6 0.009121825 0.001376911 -0.010519955 9 1 -0.003794650 -0.005382906 -0.000100908 10 1 -0.000589891 -0.001552646 0.007016087 11 1 -0.006749419 0.001024107 -0.000578774 12 6 0.003432977 -0.010382398 0.007642840 13 1 -0.002563131 0.005579087 0.002334611 14 1 -0.000814075 0.002484956 -0.006646727 15 6 -0.005857705 -0.006308633 -0.012430070 16 1 0.001143949 -0.001224900 0.007003720 17 1 0.004073475 0.005164125 -0.000072369 18 7 -0.000285882 0.010687830 0.003470432 19 6 -0.004655739 0.000286305 -0.017580398 20 1 0.003800141 -0.001708176 -0.000161360 21 1 0.000057686 0.006064388 0.004139274 22 1 -0.002395383 -0.003379537 0.001833124 23 6 -0.009828717 -0.014031118 0.007464743 24 1 0.003960693 -0.001419138 0.000099990 25 1 -0.001152768 -0.000123711 -0.004482638 26 1 0.000150786 0.006961909 0.002939828 ------------------------------------------------------------------- Cartesian Forces: Max 0.017580398 RMS 0.005992287 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. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.6736804166 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 169 RedAO= T NBF= 169 NBsUse= 169 1.00D-06 NBFU= 169 The nuclear repulsion energy is now 496.6736804166 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) = -369.834479368 A.U. after 9 cycles Convg = 0.4986D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 169 NBasis= 169 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 169 NOA= 36 NOB= 36 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 89.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31494 -10.20273 -10.19404 -10.19094 -10.17765 Alpha occ. eigenvalues -- -10.17330 -10.17291 -10.17065 -10.16552 -0.89674 Alpha occ. eigenvalues -- -0.81232 -0.73351 -0.72574 -0.69445 -0.63529 Alpha occ. eigenvalues -- -0.60295 -0.57178 -0.54617 -0.47672 -0.45636 Alpha occ. eigenvalues -- -0.44637 -0.43965 -0.43141 -0.41883 -0.40176 Alpha occ. eigenvalues -- -0.38005 -0.37048 -0.36755 -0.35983 -0.35129 Alpha occ. eigenvalues -- -0.33907 -0.33200 -0.31573 -0.30071 -0.29321 Alpha occ. eigenvalues -- -0.19868 Alpha virt. eigenvalues -- 0.08494 0.10192 0.10607 0.12860 0.14287 Alpha virt. eigenvalues -- 0.14952 0.15675 0.15862 0.16482 0.16579 Alpha virt. eigenvalues -- 0.17523 0.18020 0.18757 0.19768 0.20080 Alpha virt. eigenvalues -- 0.21273 0.21420 0.22975 0.23530 0.24863 Alpha virt. eigenvalues -- 0.26128 0.27174 0.28031 0.28770 0.29575 Alpha virt. eigenvalues -- 0.30986 0.50809 0.51742 0.52275 0.52539 Alpha virt. eigenvalues -- 0.54802 0.55109 0.55962 0.57725 0.58917 Alpha virt. eigenvalues -- 0.61718 0.62790 0.65360 0.66577 0.69565 Alpha virt. eigenvalues -- 0.70902 0.72770 0.75055 0.75929 0.78108 Alpha virt. eigenvalues -- 0.80429 0.82712 0.83494 0.85686 0.85859 Alpha virt. eigenvalues -- 0.87204 0.88583 0.88777 0.89759 0.90435 Alpha virt. eigenvalues -- 0.91847 0.92718 0.93934 0.94661 0.95316 Alpha virt. eigenvalues -- 0.97300 0.97462 0.98277 0.99557 1.00486 Alpha virt. eigenvalues -- 1.01572 1.04007 1.11444 1.14190 1.17647 Alpha virt. eigenvalues -- 1.20005 1.29038 1.35210 1.36886 1.40168 Alpha virt. eigenvalues -- 1.40676 1.42434 1.50053 1.52772 1.57915 Alpha virt. eigenvalues -- 1.65192 1.68707 1.73045 1.73262 1.77663 Alpha virt. eigenvalues -- 1.79118 1.85345 1.88035 1.90527 1.91625 Alpha virt. eigenvalues -- 1.93746 1.94815 1.96969 2.00344 2.02302 Alpha virt. eigenvalues -- 2.03220 2.04094 2.04589 2.07955 2.11826 Alpha virt. eigenvalues -- 2.12389 2.14976 2.18888 2.21924 2.26288 Alpha virt. eigenvalues -- 2.27883 2.30153 2.32923 2.36243 2.37368 Alpha virt. eigenvalues -- 2.40368 2.41237 2.41914 2.49313 2.52482 Alpha virt. eigenvalues -- 2.56339 2.62413 2.63732 2.64115 2.71056 Alpha virt. eigenvalues -- 2.74125 2.83233 2.83807 2.91446 4.01314 Alpha virt. eigenvalues -- 4.17424 4.26331 4.27553 4.31033 4.33469 Alpha virt. eigenvalues -- 4.55741 4.56962 4.63255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832840 0.374994 0.390695 -0.031615 -0.037137 -0.033873 2 H 0.374994 0.646127 -0.043567 -0.005107 0.006271 -0.004458 3 C 0.390695 -0.043567 5.059563 0.363239 0.368043 0.358103 4 H -0.031615 -0.005107 0.363239 0.580217 -0.035942 -0.028413 5 H -0.037137 0.006271 0.368043 -0.035942 0.606772 -0.038214 6 C -0.033873 -0.004458 0.358103 -0.028413 -0.038214 5.011077 7 H -0.006281 0.005949 -0.039843 -0.004096 0.005898 0.373419 8 C -0.012747 -0.001023 -0.039897 0.004480 -0.004974 0.381536 9 H 0.004171 -0.000042 -0.030400 -0.002760 -0.004201 0.370676 10 H -0.001088 0.000196 -0.004251 -0.000052 0.004838 -0.039774 11 H 0.000226 -0.000036 0.004624 -0.000154 -0.000034 -0.032881 12 C -0.027540 -0.002697 -0.010144 -0.000005 -0.000354 -0.047964 13 H 0.003685 -0.000125 -0.000071 0.000015 -0.000039 0.005097 14 H -0.005888 0.006115 -0.000710 -0.000037 0.000166 -0.004529 15 C 0.357516 -0.060277 -0.058009 0.006111 -0.008026 -0.005674 16 H -0.035982 0.006232 -0.006933 -0.000024 0.005078 -0.000345 17 H -0.033942 -0.004237 0.005129 -0.000169 -0.000031 0.000057 18 N 0.316725 -0.045001 -0.053188 0.004964 -0.003323 0.003246 19 C -0.045141 0.006368 -0.006470 -0.000052 0.000310 0.000092 20 H 0.005207 -0.000173 0.000081 -0.000083 -0.000083 -0.000003 21 H -0.007794 -0.000238 -0.000288 0.000121 -0.000019 0.000038 22 H -0.002356 0.000043 0.002833 -0.000160 0.004522 -0.000209 23 C -0.046436 -0.007443 0.005287 0.000046 -0.000075 -0.000153 24 H 0.004953 0.000243 -0.000164 -0.000024 0.000008 0.000001 25 H -0.003829 0.007549 0.000204 -0.000054 0.000001 -0.000018 26 H -0.006327 -0.001102 -0.000245 0.000036 -0.000004 0.000019 7 8 9 10 11 12 1 C -0.006281 -0.012747 0.004171 -0.001088 0.000226 -0.027540 2 H 0.005949 -0.001023 -0.000042 0.000196 -0.000036 -0.002697 3 C -0.039843 -0.039897 -0.030400 -0.004251 0.004624 -0.010144 4 H -0.004096 0.004480 -0.002760 -0.000052 -0.000154 -0.000005 5 H 0.005898 -0.004974 -0.004201 0.004838 -0.000034 -0.000354 6 C 0.373419 0.381536 0.370676 -0.039774 -0.032881 -0.047964 7 H 0.612183 -0.041197 -0.036519 0.006008 -0.004257 -0.004728 8 C -0.041197 4.992608 -0.032783 0.373492 0.368379 0.387766 9 H -0.036519 -0.032783 0.594473 -0.004445 -0.002171 0.004895 10 H 0.006008 0.373492 -0.004445 0.610345 -0.037100 -0.040920 11 H -0.004257 0.368379 -0.002171 -0.037100 0.610734 -0.034069 12 C -0.004728 0.387766 0.004895 -0.040920 -0.034069 5.008953 13 H -0.000061 -0.034109 -0.000180 -0.004437 -0.002019 0.365369 14 H 0.004780 -0.039876 -0.000059 0.006065 -0.004356 0.371762 15 C -0.000776 -0.044042 -0.000083 -0.004576 0.004894 0.360200 16 H 0.000163 -0.005006 -0.000038 0.004903 -0.000026 -0.039192 17 H -0.000028 0.004645 0.000013 -0.000037 -0.000168 -0.032159 18 N 0.000012 0.000120 -0.000084 -0.000011 0.000003 0.003310 19 C -0.000004 -0.000019 0.000003 -0.000013 0.000000 0.000202 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 -0.000006 -0.000001 -0.000001 0.000000 -0.000234 22 H 0.000002 0.000012 0.000011 -0.000004 0.000000 0.000027 23 C -0.000009 0.000001 0.000002 0.000000 0.000000 0.000082 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 25 H -0.000003 0.000001 0.000000 0.000000 0.000000 0.000007 26 H 0.000000 -0.000003 0.000000 0.000000 0.000000 -0.000316 13 14 15 16 17 18 1 C 0.003685 -0.005888 0.357516 -0.035982 -0.033942 0.316725 2 H -0.000125 0.006115 -0.060277 0.006232 -0.004237 -0.045001 3 C -0.000071 -0.000710 -0.058009 -0.006933 0.005129 -0.053188 4 H 0.000015 -0.000037 0.006111 -0.000024 -0.000169 0.004964 5 H -0.000039 0.000166 -0.008026 0.005078 -0.000031 -0.003323 6 C 0.005097 -0.004529 -0.005674 -0.000345 0.000057 0.003246 7 H -0.000061 0.004780 -0.000776 0.000163 -0.000028 0.000012 8 C -0.034109 -0.039876 -0.044042 -0.005006 0.004645 0.000120 9 H -0.000180 -0.000059 -0.000083 -0.000038 0.000013 -0.000084 10 H -0.004437 0.006065 -0.004576 0.004903 -0.000037 -0.000011 11 H -0.002019 -0.004356 0.004894 -0.000026 -0.000168 0.000003 12 C 0.365369 0.371762 0.360200 -0.039192 -0.032159 0.003310 13 H 0.622088 -0.038852 -0.032162 -0.003994 -0.002662 -0.000101 14 H -0.038852 0.618648 -0.040978 0.005982 -0.004014 0.000001 15 C -0.032162 -0.040978 5.119367 0.369146 0.364261 -0.049731 16 H -0.003994 0.005982 0.369146 0.606095 -0.038788 -0.004060 17 H -0.002662 -0.004014 0.364261 -0.038788 0.614963 -0.002614 18 N -0.000101 0.000001 -0.049731 -0.004060 -0.002614 6.820454 19 C 0.000000 0.000007 -0.008654 0.003264 -0.000549 0.317443 20 H 0.000000 0.000000 -0.000003 -0.000034 -0.000036 -0.039040 21 H 0.000023 -0.000004 0.006200 0.000901 0.000509 -0.044926 22 H -0.000001 -0.000001 -0.001714 0.000328 0.000101 -0.036521 23 C -0.000004 -0.000004 -0.004661 -0.000036 0.002180 0.319620 24 H 0.000000 0.000000 -0.000156 -0.000007 -0.000108 -0.038809 25 H -0.000001 0.000003 -0.000862 0.000014 0.000137 -0.037327 26 H 0.000019 -0.000009 0.004926 0.000099 0.002947 -0.044977 19 20 21 22 23 24 1 C -0.045141 0.005207 -0.007794 -0.002356 -0.046436 0.004953 2 H 0.006368 -0.000173 -0.000238 0.000043 -0.007443 0.000243 3 C -0.006470 0.000081 -0.000288 0.002833 0.005287 -0.000164 4 H -0.000052 -0.000083 0.000121 -0.000160 0.000046 -0.000024 5 H 0.000310 -0.000083 -0.000019 0.004522 -0.000075 0.000008 6 C 0.000092 -0.000003 0.000038 -0.000209 -0.000153 0.000001 7 H -0.000004 0.000000 0.000000 0.000002 -0.000009 0.000000 8 C -0.000019 0.000000 -0.000006 0.000012 0.000001 0.000000 9 H 0.000003 0.000000 -0.000001 0.000011 0.000002 0.000000 10 H -0.000013 0.000000 -0.000001 -0.000004 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000202 -0.000001 -0.000234 0.000027 0.000082 0.000003 13 H 0.000000 0.000000 0.000023 -0.000001 -0.000004 0.000000 14 H 0.000007 0.000000 -0.000004 -0.000001 -0.000004 0.000000 15 C -0.008654 -0.000003 0.006200 -0.001714 -0.004661 -0.000156 16 H 0.003264 -0.000034 0.000901 0.000328 -0.000036 -0.000007 17 H -0.000549 -0.000036 0.000509 0.000101 0.002180 -0.000108 18 N 0.317443 -0.039040 -0.044926 -0.036521 0.319620 -0.038809 19 C 4.993201 0.381812 0.348307 0.380597 -0.059568 -0.001580 20 H 0.381812 0.569664 -0.045731 -0.024349 -0.002537 0.005584 21 H 0.348307 -0.045731 0.663121 -0.042308 -0.009158 -0.001907 22 H 0.380597 -0.024349 -0.042308 0.556910 0.006046 0.000079 23 C -0.059568 -0.002537 -0.009158 0.006046 4.991485 0.380943 24 H -0.001580 0.005584 -0.001907 0.000079 0.380943 0.572662 25 H 0.006028 0.000089 -0.000307 -0.000218 0.379570 -0.024884 26 H -0.008397 -0.001710 0.014170 -0.000344 0.342802 -0.045855 25 26 1 C -0.003829 -0.006327 2 H 0.007549 -0.001102 3 C 0.000204 -0.000245 4 H -0.000054 0.000036 5 H 0.000001 -0.000004 6 C -0.000018 0.000019 7 H -0.000003 0.000000 8 C 0.000001 -0.000003 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000007 -0.000316 13 H -0.000001 0.000019 14 H 0.000003 -0.000009 15 C -0.000862 0.004926 16 H 0.000014 0.000099 17 H 0.000137 0.002947 18 N -0.037327 -0.044977 19 C 0.006028 -0.008397 20 H 0.000089 -0.001710 21 H -0.000307 0.014170 22 H -0.000218 -0.000344 23 C 0.379570 0.342802 24 H -0.024884 -0.045855 25 H 0.571946 -0.043824 26 H -0.043824 0.672586 Mulliken atomic charges: 1 1 C 0.046965 2 H 0.115437 3 C -0.263619 4 H 0.149517 5 H 0.130549 6 C -0.266853 7 H 0.129386 8 C -0.257361 9 H 0.139519 10 H 0.130861 11 H 0.128412 12 C -0.262256 13 H 0.122522 14 H 0.125786 15 C -0.272235 16 H 0.132260 17 H 0.124600 18 N -0.386184 19 C -0.307187 20 H 0.151345 21 H 0.119531 22 H 0.156674 23 C -0.297979 24 H 0.149020 25 H 0.145777 26 H 0.115511 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.162402 2 H 0.000000 3 C 0.016447 4 H 0.000000 5 H 0.000000 6 C 0.002053 7 H 0.000000 8 C 0.001912 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.013948 13 H 0.000000 14 H 0.000000 15 C -0.015375 16 H 0.000000 17 H 0.000000 18 N -0.386184 19 C 0.120363 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.112330 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.382041 2 H -0.067037 3 C 0.054031 4 H -0.031289 5 H -0.034480 6 C 0.123738 7 H -0.050144 8 C 0.106993 9 H -0.057579 10 H -0.046956 11 H -0.062692 12 C 0.141941 13 H -0.078351 14 H -0.053595 15 C 0.003170 16 H -0.034912 17 H -0.052254 18 N -0.584305 19 C 0.291628 20 H -0.029303 21 H -0.081827 22 H -0.005434 23 C 0.313642 24 H -0.034170 25 H -0.021870 26 H -0.090989 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.315005 2 H 0.000000 3 C -0.011738 4 H 0.000000 5 H 0.000000 6 C 0.016015 7 H 0.000000 8 C -0.002655 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.009996 13 H 0.000000 14 H 0.000000 15 C -0.083996 16 H 0.000000 17 H 0.000000 18 N -0.584305 19 C 0.175065 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.166613 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1464.4593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2230 Y= 0.2263 Z= 0.3191 Tot= 0.4503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2392 YY= -59.8945 ZZ= -57.6497 XY= 1.5215 XZ= 0.7753 YZ= -1.4178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3553 YY= -1.3001 ZZ= 0.9448 XY= 1.5215 XZ= 0.7753 YZ= -1.4178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7016 YYY= -2.7258 ZZZ= -1.7101 XYY= -1.1609 XXY= -0.3070 XXZ= 0.8161 XZZ= 1.4845 YZZ= -0.7518 YYZ= 1.2149 XYZ= -2.2800 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1297.8352 YYYY= -416.1212 ZZZZ= -255.1041 XXXY= -2.5281 XXXZ= 2.9698 YYYX= 3.2230 YYYZ= 0.2146 ZZZX= -3.3719 ZZZY= -2.9159 XXYY= -296.1159 XXZZ= -264.4442 YYZZ= -111.8049 XXYZ= -6.2050 YYXZ= 1.2552 ZZXY= -0.9977 N-N= 4.966736804166D+02 E-N=-1.848874400167D+03 KE= 3.661925616439D+02 Exact polarizability: 102.787 0.971 84.009 0.532 -1.024 80.729 Approx polarizability: 124.207 0.847 117.457 0.769 -2.291 121.759 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006065117 -0.007216867 0.012804324 2 1 0.000139259 0.000790821 -0.004779424 3 6 -0.003326885 0.011778426 -0.009160880 4 1 0.003207602 -0.004115834 -0.002105605 5 1 0.000678532 -0.002246080 0.006908158 6 6 0.005585111 0.005458217 0.011735252 7 1 -0.000969090 0.000703544 -0.006955021 8 6 0.008935225 0.001205886 -0.010430871 9 1 -0.003423065 -0.004919456 -0.000189559 10 1 -0.000668601 -0.001478927 0.006893026 11 1 -0.006384102 0.000953397 -0.000474211 12 6 0.003230832 -0.010644718 0.007596703 13 1 -0.002552657 0.005703964 0.002449159 14 1 -0.000763207 0.002496939 -0.006749513 15 6 -0.005715322 -0.006426070 -0.012403708 16 1 0.001083352 -0.001296407 0.007011167 17 1 0.004367867 0.005591636 -0.000107591 18 7 0.001090689 0.011732907 0.003547979 19 6 -0.004810029 -0.000152350 -0.017962643 20 1 0.003942407 -0.001902224 -0.000143223 21 1 -0.000057636 0.006365762 0.004306442 22 1 -0.002255892 -0.003162798 0.001620190 23 6 -0.010527325 -0.015073351 0.007871322 24 1 0.004250496 -0.001561661 0.000122091 25 1 -0.001254475 -0.000122705 -0.004499467 26 1 0.000131798 0.007537950 0.003095902 ------------------------------------------------------------------- Cartesian Forces: Max 0.017962643 RMS 0.006068588 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. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.6736804166 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 169 RedAO= T NBF= 169 NBsUse= 169 1.00D-06 NBFU= 169 The nuclear repulsion energy is now 496.6736804166 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) = -369.835415466 A.U. after 9 cycles Convg = 0.5009D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 169 NBasis= 169 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 169 NOA= 36 NOB= 36 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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. Inv2: IOpt= 1 Iter= 1 AM= 4.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 89.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31505 -10.20273 -10.19315 -10.19092 -10.17527 Alpha occ. eigenvalues -- -10.17256 -10.17140 -10.17096 -10.16810 -0.89675 Alpha occ. eigenvalues -- -0.81190 -0.73322 -0.72543 -0.69437 -0.63456 Alpha occ. eigenvalues -- -0.60263 -0.57133 -0.54626 -0.47636 -0.45649 Alpha occ. eigenvalues -- -0.44490 -0.44028 -0.43078 -0.41798 -0.40100 Alpha occ. eigenvalues -- -0.38000 -0.37045 -0.36773 -0.35947 -0.35019 Alpha occ. eigenvalues -- -0.33878 -0.33128 -0.31594 -0.30124 -0.29319 Alpha occ. eigenvalues -- -0.19878 Alpha virt. eigenvalues -- 0.08689 0.10254 0.10544 0.12785 0.14614 Alpha virt. eigenvalues -- 0.14964 0.15803 0.15924 0.16515 0.16629 Alpha virt. eigenvalues -- 0.17653 0.17866 0.18781 0.19675 0.20029 Alpha virt. eigenvalues -- 0.21392 0.21573 0.23146 0.23484 0.24772 Alpha virt. eigenvalues -- 0.26221 0.27336 0.28031 0.28699 0.29572 Alpha virt. eigenvalues -- 0.30992 0.50680 0.51852 0.52299 0.52714 Alpha virt. eigenvalues -- 0.54738 0.55189 0.56072 0.57756 0.58983 Alpha virt. eigenvalues -- 0.61684 0.62662 0.65526 0.66476 0.69590 Alpha virt. eigenvalues -- 0.70886 0.72840 0.74923 0.76065 0.78065 Alpha virt. eigenvalues -- 0.80465 0.82724 0.83561 0.85722 0.85903 Alpha virt. eigenvalues -- 0.87134 0.88567 0.89087 0.89621 0.90681 Alpha virt. eigenvalues -- 0.91887 0.92585 0.94233 0.94556 0.95116 Alpha virt. eigenvalues -- 0.97341 0.97558 0.98328 0.99647 1.00307 Alpha virt. eigenvalues -- 1.02166 1.03679 1.11285 1.14252 1.17794 Alpha virt. eigenvalues -- 1.19948 1.29087 1.35134 1.36890 1.40140 Alpha virt. eigenvalues -- 1.40705 1.42455 1.50070 1.52809 1.58040 Alpha virt. eigenvalues -- 1.65157 1.68785 1.73017 1.73313 1.77662 Alpha virt. eigenvalues -- 1.79197 1.85356 1.88043 1.90498 1.91675 Alpha virt. eigenvalues -- 1.93761 1.94852 1.96968 2.00418 2.02385 Alpha virt. eigenvalues -- 2.03181 2.04185 2.04550 2.07926 2.11877 Alpha virt. eigenvalues -- 2.12422 2.15017 2.18871 2.21966 2.26340 Alpha virt. eigenvalues -- 2.27895 2.30144 2.33050 2.36202 2.37365 Alpha virt. eigenvalues -- 2.40386 2.41262 2.42017 2.49297 2.52498 Alpha virt. eigenvalues -- 2.56421 2.62434 2.63526 2.64247 2.71123 Alpha virt. eigenvalues -- 2.74212 2.83188 2.83848 2.91384 4.01314 Alpha virt. eigenvalues -- 4.17429 4.26400 4.27551 4.31043 4.33504 Alpha virt. eigenvalues -- 4.55854 4.56959 4.63236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831696 0.375821 0.388756 -0.031779 -0.036425 -0.033661 2 H 0.375821 0.641424 -0.044493 -0.005188 0.006329 -0.004413 3 C 0.388756 -0.044493 5.068782 0.358125 0.365505 0.357980 4 H -0.031779 -0.005188 0.358125 0.604240 -0.038316 -0.029131 5 H -0.036425 0.006329 0.365505 -0.038316 0.617282 -0.038408 6 C -0.033661 -0.004413 0.357980 -0.029131 -0.038408 5.017080 7 H -0.006091 0.005845 -0.039918 -0.004191 0.006000 0.373390 8 C -0.012751 -0.001032 -0.040045 0.004540 -0.004849 0.381362 9 H 0.004241 -0.000038 -0.031702 -0.002832 -0.004329 0.365787 10 H -0.001090 0.000196 -0.004504 -0.000052 0.004921 -0.040916 11 H 0.000223 -0.000036 0.004651 -0.000159 -0.000037 -0.033373 12 C -0.027843 -0.002548 -0.009921 -0.000034 -0.000383 -0.047835 13 H 0.003660 -0.000121 -0.000053 0.000015 -0.000041 0.005038 14 H -0.006008 0.006038 -0.000684 -0.000036 0.000166 -0.004747 15 C 0.360939 -0.058556 -0.057809 0.006221 -0.007821 -0.005981 16 H -0.036978 0.006206 -0.007291 -0.000024 0.005140 -0.000325 17 H -0.033724 -0.004208 0.005091 -0.000169 -0.000035 0.000066 18 N 0.314900 -0.045050 -0.053249 0.005470 -0.003342 0.003229 19 C -0.045329 0.006380 -0.006647 -0.000046 0.000302 0.000091 20 H 0.005266 -0.000173 0.000079 -0.000088 -0.000090 -0.000003 21 H -0.007359 -0.000233 -0.000275 0.000126 -0.000013 0.000039 22 H -0.002629 0.000037 0.002778 -0.000168 0.004480 -0.000212 23 C -0.046496 -0.007186 0.005251 0.000041 -0.000076 -0.000147 24 H 0.004978 0.000236 -0.000174 -0.000025 0.000008 0.000001 25 H -0.003927 0.007458 0.000214 -0.000055 0.000001 -0.000017 26 H -0.005975 -0.001084 -0.000224 0.000036 -0.000004 0.000018 7 8 9 10 11 12 1 C -0.006091 -0.012751 0.004241 -0.001090 0.000223 -0.027843 2 H 0.005845 -0.001032 -0.000038 0.000196 -0.000036 -0.002548 3 C -0.039918 -0.040045 -0.031702 -0.004504 0.004651 -0.009921 4 H -0.004191 0.004540 -0.002832 -0.000052 -0.000159 -0.000034 5 H 0.006000 -0.004849 -0.004329 0.004921 -0.000037 -0.000383 6 C 0.373390 0.381362 0.365787 -0.040916 -0.033373 -0.047835 7 H 0.611782 -0.040152 -0.038175 0.006055 -0.004285 -0.004385 8 C -0.040152 4.992231 -0.033240 0.372469 0.369461 0.388146 9 H -0.038175 -0.033240 0.619678 -0.004529 -0.002160 0.004945 10 H 0.006055 0.372469 -0.004529 0.615570 -0.037150 -0.040346 11 H -0.004285 0.369461 -0.002160 -0.037150 0.605656 -0.033023 12 C -0.004385 0.388146 0.004945 -0.040346 -0.033023 5.000008 13 H -0.000061 -0.033712 -0.000180 -0.004364 -0.002036 0.370140 14 H 0.004704 -0.040304 -0.000055 0.005997 -0.004276 0.374253 15 C -0.000795 -0.044066 -0.000088 -0.004493 0.004843 0.360509 16 H 0.000163 -0.005205 -0.000037 0.004967 -0.000028 -0.039202 17 H -0.000028 0.004589 0.000013 -0.000039 -0.000161 -0.030789 18 N 0.000017 0.000122 -0.000088 -0.000011 0.000003 0.003321 19 C -0.000003 -0.000019 0.000003 -0.000011 0.000000 0.000182 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 -0.000006 -0.000001 -0.000001 0.000000 -0.000227 22 H 0.000001 0.000013 0.000012 -0.000006 0.000000 0.000028 23 C -0.000010 0.000002 0.000002 0.000000 0.000000 0.000068 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 25 H -0.000003 0.000001 0.000000 0.000000 0.000000 0.000007 26 H 0.000000 -0.000003 0.000000 0.000000 0.000000 -0.000292 13 14 15 16 17 18 1 C 0.003660 -0.006008 0.360939 -0.036978 -0.033724 0.314900 2 H -0.000121 0.006038 -0.058556 0.006206 -0.004208 -0.045050 3 C -0.000053 -0.000684 -0.057809 -0.007291 0.005091 -0.053249 4 H 0.000015 -0.000036 0.006221 -0.000024 -0.000169 0.005470 5 H -0.000041 0.000166 -0.007821 0.005140 -0.000035 -0.003342 6 C 0.005038 -0.004747 -0.005981 -0.000325 0.000066 0.003229 7 H -0.000061 0.004704 -0.000795 0.000163 -0.000028 0.000017 8 C -0.033712 -0.040304 -0.044066 -0.005205 0.004589 0.000122 9 H -0.000180 -0.000055 -0.000088 -0.000037 0.000013 -0.000088 10 H -0.004364 0.005997 -0.004493 0.004967 -0.000039 -0.000011 11 H -0.002036 -0.004276 0.004843 -0.000028 -0.000161 0.000003 12 C 0.370140 0.374253 0.360509 -0.039202 -0.030789 0.003321 13 H 0.597275 -0.036304 -0.031242 -0.003897 -0.002640 -0.000097 14 H -0.036304 0.606680 -0.040539 0.005880 -0.003901 -0.000002 15 C -0.031242 -0.040539 5.110934 0.368985 0.368784 -0.050275 16 H -0.003897 0.005880 0.368985 0.607530 -0.037356 -0.004065 17 H -0.002640 -0.003901 0.368784 -0.037356 0.591968 -0.002492 18 N -0.000097 -0.000002 -0.050275 -0.004065 -0.002492 6.834279 19 C 0.000000 0.000007 -0.008366 0.003324 -0.000566 0.317025 20 H 0.000000 0.000000 0.000003 -0.000021 -0.000035 -0.039662 21 H 0.000022 -0.000004 0.006133 0.000798 0.000478 -0.044278 22 H -0.000001 -0.000001 -0.001688 0.000291 0.000100 -0.037272 23 C -0.000003 -0.000006 -0.004190 -0.000036 0.002199 0.317340 24 H 0.000000 0.000000 -0.000151 -0.000006 -0.000103 -0.039201 25 H -0.000001 0.000002 -0.000833 0.000014 0.000127 -0.037393 26 H 0.000017 -0.000008 0.004829 0.000067 0.002904 -0.044433 19 20 21 22 23 24 1 C -0.045329 0.005266 -0.007359 -0.002629 -0.046496 0.004978 2 H 0.006380 -0.000173 -0.000233 0.000037 -0.007186 0.000236 3 C -0.006647 0.000079 -0.000275 0.002778 0.005251 -0.000174 4 H -0.000046 -0.000088 0.000126 -0.000168 0.000041 -0.000025 5 H 0.000302 -0.000090 -0.000013 0.004480 -0.000076 0.000008 6 C 0.000091 -0.000003 0.000039 -0.000212 -0.000147 0.000001 7 H -0.000003 0.000000 0.000000 0.000001 -0.000010 0.000000 8 C -0.000019 0.000000 -0.000006 0.000013 0.000002 0.000000 9 H 0.000003 0.000000 -0.000001 0.000012 0.000002 0.000000 10 H -0.000011 0.000000 -0.000001 -0.000006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000182 -0.000001 -0.000227 0.000028 0.000068 0.000003 13 H 0.000000 0.000000 0.000022 -0.000001 -0.000003 0.000000 14 H 0.000007 0.000000 -0.000004 -0.000001 -0.000006 0.000000 15 C -0.008366 0.000003 0.006133 -0.001688 -0.004190 -0.000151 16 H 0.003324 -0.000021 0.000798 0.000291 -0.000036 -0.000006 17 H -0.000566 -0.000035 0.000478 0.000100 0.002199 -0.000103 18 N 0.317025 -0.039662 -0.044278 -0.037272 0.317340 -0.039201 19 C 4.991316 0.379884 0.353753 0.377673 -0.059829 -0.001937 20 H 0.379884 0.580689 -0.044981 -0.026123 -0.002605 0.005676 21 H 0.353753 -0.044981 0.642814 -0.042149 -0.008064 -0.001859 22 H 0.377673 -0.026123 -0.042149 0.574313 0.006086 0.000086 23 C -0.059829 -0.002605 -0.008064 0.006086 4.988522 0.379102 24 H -0.001937 0.005676 -0.001859 0.000086 0.379102 0.578400 25 H 0.005991 0.000087 -0.000299 -0.000224 0.379516 -0.025465 26 H -0.007895 -0.001672 0.013354 -0.000333 0.351371 -0.044275 25 26 1 C -0.003927 -0.005975 2 H 0.007458 -0.001084 3 C 0.000214 -0.000224 4 H -0.000055 0.000036 5 H 0.000001 -0.000004 6 C -0.000017 0.000018 7 H -0.000003 0.000000 8 C 0.000001 -0.000003 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000007 -0.000292 13 H -0.000001 0.000017 14 H 0.000002 -0.000008 15 C -0.000833 0.004829 16 H 0.000014 0.000067 17 H 0.000127 0.002904 18 N -0.037393 -0.044433 19 C 0.005991 -0.007895 20 H 0.000087 -0.001672 21 H -0.000299 0.013354 22 H -0.000224 -0.000333 23 C 0.379516 0.351371 24 H -0.025465 -0.044275 25 H 0.568646 -0.041617 26 H -0.041617 0.643300 Mulliken atomic charges: 1 1 C 0.047583 2 H 0.118385 3 C -0.260223 4 H 0.133478 5 H 0.124037 6 C -0.264913 7 H 0.130139 8 C -0.257555 9 H 0.122773 10 H 0.127337 11 H 0.131886 12 C -0.264780 13 H 0.138586 14 H 0.133149 15 C -0.275287 16 H 0.131108 17 H 0.139927 18 N -0.394796 19 C -0.305284 20 H 0.143768 21 H 0.132231 22 H 0.144907 23 C -0.300851 24 H 0.144705 25 H 0.147769 26 H 0.131919 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.165968 2 H 0.000000 3 C -0.002708 4 H 0.000000 5 H 0.000000 6 C -0.012001 7 H 0.000000 8 C 0.001668 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.006954 13 H 0.000000 14 H 0.000000 15 C -0.004251 16 H 0.000000 17 H 0.000000 18 N -0.394796 19 C 0.115622 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.123543 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.380248 2 H -0.064781 3 C 0.058069 4 H -0.045125 5 H -0.039652 6 C 0.128006 7 H -0.050648 8 C 0.107045 9 H -0.072963 10 H -0.049485 11 H -0.059817 12 C 0.135306 13 H -0.062592 14 H -0.046940 15 C 0.002202 16 H -0.035513 17 H -0.040353 18 N -0.589456 19 C 0.293038 20 H -0.036159 21 H -0.072480 22 H -0.015068 23 C 0.310599 24 H -0.037180 25 H -0.019880 26 H -0.076420 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.315467 2 H 0.000000 3 C -0.026708 4 H 0.000000 5 H 0.000000 6 C 0.004395 7 H 0.000000 8 C -0.002257 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.025775 13 H 0.000000 14 H 0.000000 15 C -0.073664 16 H 0.000000 17 H 0.000000 18 N -0.589456 19 C 0.169331 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.177118 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1464.4098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2136 Y= 1.0326 Z= 0.3089 Tot= 1.0988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2635 YY= -59.8076 ZZ= -57.6457 XY= 1.3586 XZ= 0.6886 YZ= -1.3507 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3087 YY= -1.2354 ZZ= 0.9266 XY= 1.3586 XZ= 0.6886 YZ= -1.3507 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.4282 YYY= 1.5639 ZZZ= -1.8660 XYY= -0.8819 XXY= 3.1631 XXZ= 0.7059 XZZ= 1.4899 YZZ= 0.2392 YYZ= 1.3989 XYZ= -2.1994 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1299.6032 YYYY= -415.2964 ZZZZ= -254.9809 XXXY= -3.6439 XXXZ= 2.0951 YYYX= 0.8808 YYYZ= 0.3282 ZZZX= -3.5417 ZZZY= -2.5326 XXYY= -295.4304 XXZZ= -264.3454 YYZZ= -111.9057 XXYZ= -5.8056 YYXZ= 0.2113 ZZXY= -0.7310 N-N= 4.966736804166D+02 E-N=-1.848896019542D+03 KE= 3.661930428972D+02 Exact polarizability: 102.758 0.996 83.865 0.567 -1.088 80.666 Approx polarizability: 124.156 0.855 117.096 0.807 -2.414 121.669 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006001321 -0.006141717 0.013177463 2 1 0.000163352 0.000719761 -0.004666733 3 6 -0.003459835 0.011994434 -0.009316814 4 1 0.003486814 -0.004502647 -0.002421188 5 1 0.000669660 -0.002171614 0.007173675 6 6 0.005662264 0.005833288 0.011773440 7 1 -0.000890588 0.000776430 -0.006933265 8 6 0.008916092 0.001517718 -0.010475418 9 1 -0.003803840 -0.005460327 -0.000104142 10 1 -0.000678147 -0.001567646 0.007007811 11 1 -0.006256512 0.000943944 -0.000477251 12 6 0.003129768 -0.010185979 0.007489790 13 1 -0.002322775 0.005189480 0.002038493 14 1 -0.000820372 0.002552045 -0.006416042 15 6 -0.005639025 -0.006406033 -0.012540674 16 1 0.001133133 -0.001242400 0.007092327 17 1 0.003984047 0.005156566 -0.000072795 18 7 0.000952025 0.009594350 0.003404387 19 6 -0.005046574 0.000970248 -0.017828842 20 1 0.004276171 -0.001761636 -0.000165486 21 1 0.000046531 0.005822293 0.004160478 22 1 -0.002611350 -0.003283514 0.001853198 23 6 -0.010161453 -0.013560616 0.007786821 24 1 0.004360940 -0.001494260 0.000147818 25 1 -0.001250719 -0.000010246 -0.004379027 26 1 0.000159072 0.006718078 0.002691976 ------------------------------------------------------------------- Cartesian Forces: Max 0.017828842 RMS 0.005942478 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. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.6736804166 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 169 RedAO= T NBF= 169 NBsUse= 169 1.00D-06 NBFU= 169 The nuclear repulsion energy is now 496.6736804166 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) = -369.834708134 A.U. after 9 cycles Convg = 0.3970D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 169 NBasis= 169 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 169 NOA= 36 NOB= 36 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 89.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31497 -10.20214 -10.19481 -10.19047 -10.17478 Alpha occ. eigenvalues -- -10.17354 -10.17191 -10.17139 -10.16791 -0.89671 Alpha occ. eigenvalues -- -0.81207 -0.73333 -0.72560 -0.69492 -0.63495 Alpha occ. eigenvalues -- -0.60267 -0.57161 -0.54639 -0.47660 -0.45656 Alpha occ. eigenvalues -- -0.44550 -0.44004 -0.43171 -0.41807 -0.40148 Alpha occ. eigenvalues -- -0.38092 -0.37052 -0.36804 -0.35916 -0.35080 Alpha occ. eigenvalues -- -0.33874 -0.33175 -0.31596 -0.30094 -0.29316 Alpha occ. eigenvalues -- -0.19870 Alpha virt. eigenvalues -- 0.08596 0.10222 0.10560 0.12767 0.14485 Alpha virt. eigenvalues -- 0.14915 0.15627 0.15990 0.16436 0.16655 Alpha virt. eigenvalues -- 0.17480 0.18055 0.18742 0.19718 0.19931 Alpha virt. eigenvalues -- 0.21438 0.21501 0.23128 0.23444 0.24731 Alpha virt. eigenvalues -- 0.26127 0.27249 0.28049 0.28746 0.29537 Alpha virt. eigenvalues -- 0.30982 0.50723 0.51809 0.52264 0.52564 Alpha virt. eigenvalues -- 0.54775 0.55147 0.55994 0.57792 0.58968 Alpha virt. eigenvalues -- 0.61685 0.62773 0.65406 0.66523 0.69566 Alpha virt. eigenvalues -- 0.70864 0.72795 0.75004 0.76009 0.78084 Alpha virt. eigenvalues -- 0.80484 0.82717 0.83538 0.85703 0.85901 Alpha virt. eigenvalues -- 0.87118 0.88568 0.88930 0.89622 0.90511 Alpha virt. eigenvalues -- 0.91976 0.92596 0.93994 0.94476 0.95331 Alpha virt. eigenvalues -- 0.97356 0.97488 0.98435 0.99595 1.00397 Alpha virt. eigenvalues -- 1.01866 1.03580 1.11381 1.14199 1.17705 Alpha virt. eigenvalues -- 1.19989 1.29077 1.35164 1.36900 1.40128 Alpha virt. eigenvalues -- 1.40691 1.42433 1.50041 1.52824 1.57946 Alpha virt. eigenvalues -- 1.65203 1.68750 1.73044 1.73281 1.77675 Alpha virt. eigenvalues -- 1.79108 1.85329 1.88055 1.90524 1.91647 Alpha virt. eigenvalues -- 1.93731 1.94843 1.96997 2.00390 2.02369 Alpha virt. eigenvalues -- 2.03184 2.04131 2.04572 2.07965 2.11864 Alpha virt. eigenvalues -- 2.12375 2.14972 2.18882 2.21951 2.26271 Alpha virt. eigenvalues -- 2.27838 2.30152 2.32974 2.36226 2.37354 Alpha virt. eigenvalues -- 2.40368 2.41256 2.41939 2.49311 2.52466 Alpha virt. eigenvalues -- 2.56394 2.62430 2.63642 2.64160 2.71086 Alpha virt. eigenvalues -- 2.74160 2.83223 2.83832 2.91447 4.01316 Alpha virt. eigenvalues -- 4.17434 4.26389 4.27493 4.31017 4.33472 Alpha virt. eigenvalues -- 4.55807 4.56944 4.63273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831882 0.377793 0.389639 -0.031267 -0.037249 -0.033738 2 H 0.377793 0.631800 -0.043365 -0.005096 0.006290 -0.004321 3 C 0.389639 -0.043365 5.064518 0.362207 0.364538 0.358274 4 H -0.031267 -0.005096 0.362207 0.585260 -0.037453 -0.028296 5 H -0.037249 0.006290 0.364538 -0.037453 0.622951 -0.038835 6 C -0.033738 -0.004321 0.358274 -0.028296 -0.038835 5.011468 7 H -0.006021 0.005715 -0.039294 -0.004098 0.005928 0.375895 8 C -0.012712 -0.001022 -0.040214 0.004503 -0.005081 0.381432 9 H 0.004211 -0.000035 -0.031312 -0.002799 -0.004265 0.368002 10 H -0.001096 0.000197 -0.004469 -0.000055 0.005032 -0.040759 11 H 0.000210 -0.000035 0.004634 -0.000153 -0.000038 -0.032675 12 C -0.027572 -0.002531 -0.010018 -0.000026 -0.000362 -0.047644 13 H 0.003684 -0.000118 -0.000057 0.000015 -0.000040 0.005082 14 H -0.005744 0.005886 -0.000699 -0.000035 0.000166 -0.004482 15 C 0.358528 -0.058939 -0.058254 0.006140 -0.008133 -0.005717 16 H -0.036747 0.006221 -0.007240 -0.000027 0.005261 -0.000337 17 H -0.033467 -0.004200 0.005118 -0.000166 -0.000036 0.000049 18 N 0.315419 -0.044418 -0.052997 0.005122 -0.003351 0.003228 19 C -0.045020 0.006380 -0.006620 -0.000047 0.000164 0.000086 20 H 0.005219 -0.000169 0.000081 -0.000086 -0.000083 -0.000003 21 H -0.007602 -0.000238 -0.000285 0.000124 -0.000007 0.000040 22 H -0.002479 0.000038 0.002813 -0.000162 0.004519 -0.000220 23 C -0.046397 -0.006986 0.005221 0.000046 -0.000079 -0.000149 24 H 0.004946 0.000240 -0.000171 -0.000024 0.000008 0.000001 25 H -0.003749 0.007301 0.000208 -0.000052 0.000001 -0.000017 26 H -0.006198 -0.001091 -0.000230 0.000035 -0.000004 0.000018 7 8 9 10 11 12 1 C -0.006021 -0.012712 0.004211 -0.001096 0.000210 -0.027572 2 H 0.005715 -0.001022 -0.000035 0.000197 -0.000035 -0.002531 3 C -0.039294 -0.040214 -0.031312 -0.004469 0.004634 -0.010018 4 H -0.004098 0.004503 -0.002799 -0.000055 -0.000153 -0.000026 5 H 0.005928 -0.005081 -0.004265 0.005032 -0.000038 -0.000362 6 C 0.375895 0.381432 0.368002 -0.040759 -0.032675 -0.047644 7 H 0.599066 -0.040257 -0.036468 0.006027 -0.004242 -0.004463 8 C -0.040257 4.994724 -0.033389 0.370314 0.369553 0.387969 9 H -0.036468 -0.033389 0.608244 -0.004515 -0.002161 0.004922 10 H 0.006027 0.370314 -0.004515 0.625889 -0.037876 -0.041256 11 H -0.004242 0.369553 -0.002161 -0.037876 0.605373 -0.033271 12 C -0.004463 0.387969 0.004922 -0.041256 -0.033271 5.003465 13 H -0.000057 -0.034389 -0.000183 -0.004445 -0.002018 0.366366 14 H 0.004589 -0.039511 -0.000054 0.006041 -0.004299 0.375267 15 C -0.000782 -0.044315 -0.000077 -0.004674 0.004874 0.360590 16 H 0.000163 -0.005238 -0.000038 0.005093 -0.000030 -0.039751 17 H -0.000027 0.004625 0.000013 -0.000041 -0.000163 -0.031270 18 N 0.000015 0.000127 -0.000086 -0.000011 0.000003 0.003294 19 C -0.000004 -0.000018 0.000003 -0.000012 0.000000 0.000197 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 -0.000006 -0.000001 -0.000001 0.000000 -0.000242 22 H 0.000002 0.000013 0.000012 -0.000005 0.000000 0.000029 23 C -0.000009 0.000001 0.000002 0.000000 0.000000 0.000077 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 25 H -0.000003 0.000001 0.000000 0.000000 0.000000 0.000007 26 H 0.000000 -0.000003 0.000000 0.000000 0.000000 -0.000300 13 14 15 16 17 18 1 C 0.003684 -0.005744 0.358528 -0.036747 -0.033467 0.315419 2 H -0.000118 0.005886 -0.058939 0.006221 -0.004200 -0.044418 3 C -0.000057 -0.000699 -0.058254 -0.007240 0.005118 -0.052997 4 H 0.000015 -0.000035 0.006140 -0.000027 -0.000166 0.005122 5 H -0.000040 0.000166 -0.008133 0.005261 -0.000036 -0.003351 6 C 0.005082 -0.004482 -0.005717 -0.000337 0.000049 0.003228 7 H -0.000057 0.004589 -0.000782 0.000163 -0.000027 0.000015 8 C -0.034389 -0.039511 -0.044315 -0.005238 0.004625 0.000127 9 H -0.000183 -0.000054 -0.000077 -0.000038 0.000013 -0.000086 10 H -0.004445 0.006041 -0.004674 0.005093 -0.000041 -0.000011 11 H -0.002018 -0.004299 0.004874 -0.000030 -0.000163 0.000003 12 C 0.366366 0.375267 0.360590 -0.039751 -0.031270 0.003294 13 H 0.616644 -0.037170 -0.032224 -0.003967 -0.002662 -0.000100 14 H -0.037170 0.601035 -0.040232 0.005934 -0.003943 0.000001 15 C -0.032224 -0.040232 5.117547 0.366547 0.366868 -0.049753 16 H -0.003967 0.005934 0.366547 0.618884 -0.038876 -0.004129 17 H -0.002662 -0.003943 0.366868 -0.038876 0.602204 -0.002538 18 N -0.000100 0.000001 -0.049753 -0.004129 -0.002538 6.823787 19 C 0.000000 0.000007 -0.008972 0.003293 -0.000567 0.318634 20 H 0.000000 0.000000 0.000004 -0.000028 -0.000036 -0.039474 21 H 0.000023 -0.000004 0.006170 0.000890 0.000528 -0.044749 22 H -0.000001 -0.000001 -0.001695 0.000331 0.000102 -0.037007 23 C -0.000004 -0.000004 -0.004337 -0.000036 0.002201 0.318000 24 H 0.000000 0.000000 -0.000153 -0.000007 -0.000110 -0.038927 25 H -0.000001 0.000002 -0.000832 0.000014 0.000129 -0.036791 26 H 0.000018 -0.000008 0.004793 0.000085 0.002966 -0.044874 19 20 21 22 23 24 1 C -0.045020 0.005219 -0.007602 -0.002479 -0.046397 0.004946 2 H 0.006380 -0.000169 -0.000238 0.000038 -0.006986 0.000240 3 C -0.006620 0.000081 -0.000285 0.002813 0.005221 -0.000171 4 H -0.000047 -0.000086 0.000124 -0.000162 0.000046 -0.000024 5 H 0.000164 -0.000083 -0.000007 0.004519 -0.000079 0.000008 6 C 0.000086 -0.000003 0.000040 -0.000220 -0.000149 0.000001 7 H -0.000004 0.000000 0.000000 0.000002 -0.000009 0.000000 8 C -0.000018 0.000000 -0.000006 0.000013 0.000001 0.000000 9 H 0.000003 0.000000 -0.000001 0.000012 0.000002 0.000000 10 H -0.000012 0.000000 -0.000001 -0.000005 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000197 -0.000001 -0.000242 0.000029 0.000077 0.000003 13 H 0.000000 0.000000 0.000023 -0.000001 -0.000004 0.000000 14 H 0.000007 0.000000 -0.000004 -0.000001 -0.000004 0.000000 15 C -0.008972 0.000004 0.006170 -0.001695 -0.004337 -0.000153 16 H 0.003293 -0.000028 0.000890 0.000331 -0.000036 -0.000007 17 H -0.000567 -0.000036 0.000528 0.000102 0.002201 -0.000110 18 N 0.318634 -0.039474 -0.044749 -0.037007 0.318000 -0.038927 19 C 4.992971 0.381091 0.347752 0.378335 -0.059732 -0.001825 20 H 0.381091 0.577623 -0.046302 -0.025588 -0.002418 0.005640 21 H 0.347752 -0.046302 0.664067 -0.043382 -0.008610 -0.001903 22 H 0.378335 -0.025588 -0.043382 0.572387 0.006108 0.000086 23 C -0.059732 -0.002418 -0.008610 0.006108 4.990147 0.380036 24 H -0.001825 0.005640 -0.001903 0.000086 0.380036 0.574205 25 H 0.005967 0.000084 -0.000308 -0.000218 0.381604 -0.024412 26 H -0.008641 -0.001712 0.014024 -0.000342 0.346575 -0.045290 25 26 1 C -0.003749 -0.006198 2 H 0.007301 -0.001091 3 C 0.000208 -0.000230 4 H -0.000052 0.000035 5 H 0.000001 -0.000004 6 C -0.000017 0.000018 7 H -0.000003 0.000000 8 C 0.000001 -0.000003 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000007 -0.000300 13 H -0.000001 0.000018 14 H 0.000002 -0.000008 15 C -0.000832 0.004793 16 H 0.000014 0.000085 17 H 0.000129 0.002966 18 N -0.036791 -0.044874 19 C 0.005967 -0.008641 20 H 0.000084 -0.001712 21 H -0.000308 0.014024 22 H -0.000218 -0.000342 23 C 0.381604 0.346575 24 H -0.024412 -0.045290 25 H 0.557468 -0.041979 26 H -0.041979 0.660734 Mulliken atomic charges: 1 1 C 0.045525 2 H 0.124703 3 C -0.262027 4 H 0.146389 5 H 0.120160 6 C -0.266382 7 H 0.138325 8 C -0.257108 9 H 0.129975 10 H 0.120622 11 H 0.132316 12 C -0.263481 13 H 0.125605 14 H 0.137260 15 C -0.272971 16 H 0.123737 17 H 0.133299 18 N -0.388425 19 C -0.303421 20 H 0.146157 21 H 0.120022 22 H 0.146327 23 C -0.301259 24 H 0.147656 25 H 0.155574 26 H 0.121423 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.170228 2 H 0.000000 3 C 0.004522 4 H 0.000000 5 H 0.000000 6 C 0.001918 7 H 0.000000 8 C -0.004170 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.000616 13 H 0.000000 14 H 0.000000 15 C -0.015935 16 H 0.000000 17 H 0.000000 18 N -0.388425 19 C 0.109085 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.123394 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.378998 2 H -0.060119 3 C 0.056780 4 H -0.034661 5 H -0.042234 6 C 0.123860 7 H -0.043787 8 C 0.108795 9 H -0.065515 10 H -0.054726 11 H -0.060056 12 C 0.137936 13 H -0.074301 14 H -0.044517 15 C 0.004188 16 H -0.040771 17 H -0.045822 18 N -0.585340 19 C 0.295025 20 H -0.034488 21 H -0.082834 22 H -0.013764 23 C 0.310472 24 H -0.034651 25 H -0.013593 26 H -0.084877 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.318879 2 H 0.000000 3 C -0.020115 4 H 0.000000 5 H 0.000000 6 C 0.014558 7 H 0.000000 8 C -0.005987 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.019118 13 H 0.000000 14 H 0.000000 15 C -0.082405 16 H 0.000000 17 H 0.000000 18 N -0.585340 19 C 0.163940 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.177351 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1464.4435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2210 Y= 0.6346 Z= -0.0736 Tot= 0.6760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2491 YY= -59.8719 ZZ= -57.6411 XY= 1.4833 XZ= 0.7292 YZ= -1.4022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3382 YY= -1.2845 ZZ= 0.9463 XY= 1.4833 XZ= 0.7292 YZ= -1.4022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5598 YYY= -0.6650 ZZZ= -3.3490 XYY= -1.0371 XXY= 1.4871 XXZ= -0.8447 XZZ= 1.4836 YZZ= -0.1902 YYZ= 0.6749 XYZ= -2.2658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1298.4197 YYYY= -415.8052 ZZZZ= -254.9722 XXXY= -2.6599 XXXZ= 2.2947 YYYX= 2.2563 YYYZ= 0.2540 ZZZX= -4.0533 ZZZY= -2.8286 XXYY= -295.9544 XXZZ= -264.3271 YYZZ= -111.8856 XXYZ= -6.2134 YYXZ= 0.9621 ZZXY= -0.4487 N-N= 4.966736804166D+02 E-N=-1.848879665635D+03 KE= 3.661925009771D+02 Exact polarizability: 102.762 0.965 83.964 0.559 -1.026 80.719 Approx polarizability: 124.162 0.828 117.312 0.800 -2.285 121.809 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005945604 -0.006843768 0.012673512 2 1 0.000210625 0.000669752 -0.004429095 3 6 -0.003380098 0.011866982 -0.009513064 4 1 0.003270301 -0.004168275 -0.002261085 5 1 0.000708930 -0.002251289 0.007325488 6 6 0.005625615 0.005696190 0.011480807 7 1 -0.000945422 0.000641506 -0.006639827 8 6 0.008879573 0.001397749 -0.010734860 9 1 -0.003626359 -0.005179100 -0.000227228 10 1 -0.000633737 -0.001592658 0.007277869 11 1 -0.006261148 0.000954224 -0.000542327 12 6 0.003197084 -0.010453595 0.007260698 13 1 -0.002496542 0.005595066 0.002261318 14 1 -0.000792327 0.002457341 -0.006301293 15 6 -0.005640221 -0.006284471 -0.012676466 16 1 0.001122291 -0.001376018 0.007325240 17 1 0.004159799 0.005354327 -0.000149291 18 7 0.001039543 0.010749516 0.004413884 19 6 -0.005125292 0.000327605 -0.018707535 20 1 0.004210208 -0.001811054 -0.000221904 21 1 0.000016686 0.006375820 0.004468218 22 1 -0.002586898 -0.003314940 0.001777654 23 6 -0.010095832 -0.014281481 0.007349326 24 1 0.004252713 -0.001548034 0.000005350 25 1 -0.001104553 -0.000120194 -0.004178619 26 1 0.000049457 0.007138799 0.002963230 ------------------------------------------------------------------- Cartesian Forces: Max 0.018707535 RMS 0.006035785 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. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 496.6736804166 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 169 RedAO= T NBF= 169 NBsUse= 169 1.00D-06 NBFU= 169 The nuclear repulsion energy is now 496.6736804166 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) = -369.835175147 A.U. after 9 cycles Convg = 0.3640D-08 -V/T = 2.0099 S**2 = 0.0000 Range of M.O.s used for correlation: 1 169 NBasis= 169 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 169 NOA= 36 NOB= 36 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 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. Inv2: IOpt= 1 Iter= 1 AM= 5.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 89.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31503 -10.20332 -10.19449 -10.18928 -10.17429 Alpha occ. eigenvalues -- -10.17400 -10.17230 -10.16961 -10.16857 -0.89678 Alpha occ. eigenvalues -- -0.81206 -0.73346 -0.72556 -0.69394 -0.63486 Alpha occ. eigenvalues -- -0.60282 -0.57156 -0.54608 -0.47643 -0.45627 Alpha occ. eigenvalues -- -0.44552 -0.44009 -0.43056 -0.41875 -0.40121 Alpha occ. eigenvalues -- -0.37909 -0.37054 -0.36726 -0.35998 -0.35059 Alpha occ. eigenvalues -- -0.33879 -0.33158 -0.31607 -0.30112 -0.29333 Alpha occ. eigenvalues -- -0.19875 Alpha virt. eigenvalues -- 0.08579 0.10239 0.10638 0.12846 0.14446 Alpha virt. eigenvalues -- 0.14947 0.15770 0.15856 0.16553 0.16620 Alpha virt. eigenvalues -- 0.17703 0.17966 0.18643 0.19739 0.20170 Alpha virt. eigenvalues -- 0.21299 0.21421 0.23009 0.23543 0.24925 Alpha virt. eigenvalues -- 0.26215 0.27259 0.28012 0.28713 0.29607 Alpha virt. eigenvalues -- 0.30981 0.50759 0.51799 0.52314 0.52683 Alpha virt. eigenvalues -- 0.54774 0.55144 0.56042 0.57697 0.58936 Alpha virt. eigenvalues -- 0.61728 0.62674 0.65482 0.66517 0.69587 Alpha virt. eigenvalues -- 0.70925 0.72810 0.74962 0.75988 0.78087 Alpha virt. eigenvalues -- 0.80414 0.82716 0.83523 0.85717 0.85856 Alpha virt. eigenvalues -- 0.87200 0.88608 0.88919 0.89784 0.90606 Alpha virt. eigenvalues -- 0.91765 0.92693 0.94187 0.94736 0.95113 Alpha virt. eigenvalues -- 0.97286 0.97520 0.98163 0.99595 1.00382 Alpha virt. eigenvalues -- 1.01877 1.04102 1.11350 1.14242 1.17739 Alpha virt. eigenvalues -- 1.19961 1.29047 1.35179 1.36877 1.40173 Alpha virt. eigenvalues -- 1.40692 1.42460 1.50081 1.52757 1.58008 Alpha virt. eigenvalues -- 1.65150 1.68742 1.73048 1.73265 1.77650 Alpha virt. eigenvalues -- 1.79207 1.85372 1.88026 1.90502 1.91652 Alpha virt. eigenvalues -- 1.93777 1.94822 1.96943 2.00379 2.02310 Alpha virt. eigenvalues -- 2.03213 2.04149 2.04562 2.07914 2.11839 Alpha virt. eigenvalues -- 2.12436 2.15021 2.18877 2.21939 2.26356 Alpha virt. eigenvalues -- 2.27941 2.30148 2.33004 2.36231 2.37367 Alpha virt. eigenvalues -- 2.40413 2.41261 2.41941 2.49300 2.52514 Alpha virt. eigenvalues -- 2.56366 2.62419 2.63614 2.64203 2.71094 Alpha virt. eigenvalues -- 2.74173 2.83200 2.83819 2.91382 4.01313 Alpha virt. eigenvalues -- 4.17426 4.26336 4.27603 4.31056 4.33513 Alpha virt. eigenvalues -- 4.55834 4.56931 4.63215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832461 0.372855 0.390028 -0.032141 -0.036320 -0.033799 2 H 0.372855 0.655978 -0.044701 -0.005199 0.006309 -0.004553 3 C 0.390028 -0.044701 5.063523 0.359319 0.368901 0.357832 4 H -0.032141 -0.005199 0.359319 0.598976 -0.036780 -0.029256 5 H -0.036320 0.006309 0.368901 -0.036780 0.601237 -0.037789 6 C -0.033799 -0.004553 0.357832 -0.029256 -0.037789 5.016545 7 H -0.006354 0.006083 -0.040466 -0.004189 0.005969 0.370703 8 C -0.012784 -0.001031 -0.039725 0.004518 -0.004747 0.381595 9 H 0.004202 -0.000044 -0.030784 -0.002793 -0.004264 0.368683 10 H -0.001081 0.000196 -0.004284 -0.000049 0.004730 -0.039929 11 H 0.000239 -0.000037 0.004640 -0.000159 -0.000033 -0.033584 12 C -0.027805 -0.002715 -0.010049 -0.000012 -0.000375 -0.048152 13 H 0.003662 -0.000128 -0.000067 0.000016 -0.000040 0.005053 14 H -0.006160 0.006271 -0.000695 -0.000037 0.000167 -0.004805 15 C 0.360047 -0.059888 -0.057569 0.006192 -0.007724 -0.005928 16 H -0.036205 0.006216 -0.006988 -0.000021 0.004959 -0.000333 17 H -0.034211 -0.004245 0.005103 -0.000171 -0.000031 0.000073 18 N 0.316230 -0.045629 -0.053441 0.005304 -0.003311 0.003246 19 C -0.045458 0.006368 -0.006493 -0.000052 0.000443 0.000098 20 H 0.005255 -0.000177 0.000079 -0.000085 -0.000089 -0.000003 21 H -0.007547 -0.000233 -0.000278 0.000122 -0.000025 0.000037 22 H -0.002506 0.000042 0.002800 -0.000166 0.004486 -0.000200 23 C -0.046542 -0.007652 0.005317 0.000041 -0.000071 -0.000152 24 H 0.004986 0.000239 -0.000167 -0.000025 0.000008 0.000001 25 H -0.004009 0.007712 0.000209 -0.000057 0.000002 -0.000018 26 H -0.006103 -0.001095 -0.000239 0.000037 -0.000005 0.000018 7 8 9 10 11 12 1 C -0.006354 -0.012784 0.004202 -0.001081 0.000239 -0.027805 2 H 0.006083 -0.001031 -0.000044 0.000196 -0.000037 -0.002715 3 C -0.040466 -0.039725 -0.030784 -0.004284 0.004640 -0.010049 4 H -0.004189 0.004518 -0.002793 -0.000049 -0.000159 -0.000012 5 H 0.005969 -0.004747 -0.004264 0.004730 -0.000033 -0.000375 6 C 0.370703 0.381595 0.368683 -0.039929 -0.033584 -0.048152 7 H 0.625185 -0.041086 -0.038223 0.006033 -0.004298 -0.004655 8 C -0.041086 4.989920 -0.032647 0.375470 0.368306 0.388152 9 H -0.038223 -0.032647 0.605605 -0.004460 -0.002172 0.004920 10 H 0.006033 0.375470 -0.004460 0.600279 -0.036374 -0.040019 11 H -0.004298 0.368306 -0.002172 -0.036374 0.611000 -0.033820 12 C -0.004655 0.388152 0.004920 -0.040019 -0.033820 5.005210 13 H -0.000065 -0.033445 -0.000177 -0.004356 -0.002038 0.369295 14 H 0.004897 -0.040673 -0.000061 0.006020 -0.004331 0.370624 15 C -0.000789 -0.043792 -0.000093 -0.004398 0.004862 0.360142 16 H 0.000163 -0.004975 -0.000037 0.004780 -0.000024 -0.038646 17 H -0.000029 0.004609 0.000013 -0.000035 -0.000166 -0.031668 18 N 0.000013 0.000115 -0.000085 -0.000011 0.000003 0.003337 19 C -0.000004 -0.000019 0.000003 -0.000012 0.000000 0.000188 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 21 H 0.000000 -0.000006 -0.000001 -0.000001 0.000000 -0.000219 22 H 0.000001 0.000013 0.000012 -0.000006 0.000000 0.000026 23 C -0.000010 0.000002 0.000002 0.000000 0.000000 0.000073 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 25 H -0.000003 0.000001 0.000000 0.000000 0.000000 0.000007 26 H 0.000000 -0.000003 0.000000 0.000000 0.000000 -0.000307 13 14 15 16 17 18 1 C 0.003662 -0.006160 0.360047 -0.036205 -0.034211 0.316230 2 H -0.000128 0.006271 -0.059888 0.006216 -0.004245 -0.045629 3 C -0.000067 -0.000695 -0.057569 -0.006988 0.005103 -0.053441 4 H 0.000016 -0.000037 0.006192 -0.000021 -0.000171 0.005304 5 H -0.000040 0.000167 -0.007724 0.004959 -0.000031 -0.003311 6 C 0.005053 -0.004805 -0.005928 -0.000333 0.000073 0.003246 7 H -0.000065 0.004897 -0.000789 0.000163 -0.000029 0.000013 8 C -0.033445 -0.040673 -0.043792 -0.004975 0.004609 0.000115 9 H -0.000177 -0.000061 -0.000093 -0.000037 0.000013 -0.000085 10 H -0.004356 0.006020 -0.004398 0.004780 -0.000035 -0.000011 11 H -0.002038 -0.004331 0.004862 -0.000024 -0.000166 0.000003 12 C 0.369295 0.370624 0.360142 -0.038646 -0.031668 0.003337 13 H 0.602500 -0.037959 -0.031181 -0.003924 -0.002641 -0.000098 14 H -0.037959 0.624447 -0.041281 0.005926 -0.003971 -0.000002 15 C -0.031181 -0.041281 5.112603 0.371409 0.366359 -0.050254 16 H -0.003924 0.005926 0.371409 0.594978 -0.037267 -0.003995 17 H -0.002641 -0.003971 0.366359 -0.037267 0.604479 -0.002567 18 N -0.000098 -0.000002 -0.050254 -0.003995 -0.002567 6.831006 19 C 0.000001 0.000007 -0.008049 0.003290 -0.000550 0.315687 20 H 0.000000 0.000000 -0.000004 -0.000027 -0.000034 -0.039227 21 H 0.000022 -0.000004 0.006162 0.000810 0.000457 -0.044450 22 H -0.000001 -0.000001 -0.001707 0.000289 0.000099 -0.036780 23 C -0.000004 -0.000005 -0.004511 -0.000037 0.002180 0.318997 24 H 0.000000 0.000000 -0.000154 -0.000007 -0.000101 -0.039085 25 H -0.000001 0.000003 -0.000864 0.000015 0.000135 -0.037930 26 H 0.000018 -0.000008 0.004962 0.000081 0.002886 -0.044545 19 20 21 22 23 24 1 C -0.045458 0.005255 -0.007547 -0.002506 -0.046542 0.004986 2 H 0.006368 -0.000177 -0.000233 0.000042 -0.007652 0.000239 3 C -0.006493 0.000079 -0.000278 0.002800 0.005317 -0.000167 4 H -0.000052 -0.000085 0.000122 -0.000166 0.000041 -0.000025 5 H 0.000443 -0.000089 -0.000025 0.004486 -0.000071 0.000008 6 C 0.000098 -0.000003 0.000037 -0.000200 -0.000152 0.000001 7 H -0.000004 0.000000 0.000000 0.000001 -0.000010 0.000000 8 C -0.000019 0.000000 -0.000006 0.000013 0.000002 0.000000 9 H 0.000003 0.000000 -0.000001 0.000012 0.000002 0.000000 10 H -0.000012 0.000000 -0.000001 -0.000006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000188 -0.000001 -0.000219 0.000026 0.000073 0.000003 13 H 0.000001 0.000000 0.000022 -0.000001 -0.000004 0.000000 14 H 0.000007 0.000000 -0.000004 -0.000001 -0.000005 0.000000 15 C -0.008049 -0.000004 0.006162 -0.001707 -0.004511 -0.000154 16 H 0.003290 -0.000027 0.000810 0.000289 -0.000037 -0.000007 17 H -0.000550 -0.000034 0.000457 0.000099 0.002180 -0.000101 18 N 0.315687 -0.039227 -0.044450 -0.036780 0.318997 -0.039085 19 C 4.991782 0.380635 0.354231 0.379967 -0.059685 -0.001687 20 H 0.380635 0.572704 -0.044432 -0.024875 -0.002725 0.005621 21 H 0.354231 -0.044432 0.642004 -0.041100 -0.008593 -0.001863 22 H 0.379967 -0.024875 -0.041100 0.558802 0.006026 0.000079 23 C -0.059685 -0.002725 -0.008593 0.006026 4.989778 0.380012 24 H -0.001687 0.005621 -0.001863 0.000079 0.380012 0.576849 25 H 0.006050 0.000091 -0.000298 -0.000223 0.377248 -0.025943 26 H -0.007649 -0.001670 0.013495 -0.000336 0.347866 -0.044839 25 26 1 C -0.004009 -0.006103 2 H 0.007712 -0.001095 3 C 0.000209 -0.000239 4 H -0.000057 0.000037 5 H 0.000002 -0.000005 6 C -0.000018 0.000018 7 H -0.000003 0.000000 8 C 0.000001 -0.000003 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000007 -0.000307 13 H -0.000001 0.000018 14 H 0.000003 -0.000008 15 C -0.000864 0.004962 16 H 0.000015 0.000081 17 H 0.000135 0.002886 18 N -0.037930 -0.044545 19 C 0.006050 -0.007649 20 H 0.000091 -0.001670 21 H -0.000298 0.013495 22 H -0.000223 -0.000336 23 C 0.377248 0.347866 24 H -0.025943 -0.044839 25 H 0.583437 -0.043454 26 H -0.043454 0.654802 Mulliken atomic charges: 1 1 C 0.049060 2 H 0.109058 3 C -0.261805 4 H 0.136667 5 H 0.134391 6 C -0.265387 7 H 0.121121 8 C -0.257765 9 H 0.132400 10 H 0.137504 11 H 0.127986 12 C -0.263536 13 H 0.135558 14 H 0.121632 15 C -0.274552 16 H 0.139568 17 H 0.131293 18 N -0.392528 19 C -0.309091 20 H 0.148962 21 H 0.131708 22 H 0.155260 23 C -0.297554 24 H 0.146074 25 H 0.137889 26 H 0.126088 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.158118 2 H 0.000000 3 C 0.009254 4 H 0.000000 5 H 0.000000 6 C -0.011866 7 H 0.000000 8 C 0.007725 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.006347 13 H 0.000000 14 H 0.000000 15 C -0.003691 16 H 0.000000 17 H 0.000000 18 N -0.392528 19 C 0.126839 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.112496 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.383342 2 H -0.071744 3 C 0.055311 4 H -0.041698 5 H -0.031933 6 C 0.127853 7 H -0.057065 8 C 0.105298 9 H -0.064938 10 H -0.041775 11 H -0.062453 12 C 0.139282 13 H -0.066563 14 H -0.056058 15 C 0.001170 16 H -0.029692 17 H -0.046738 18 N -0.588397 19 C 0.289638 20 H -0.030968 21 H -0.071543 22 H -0.006720 23 C 0.313756 24 H -0.036699 25 H -0.028238 26 H -0.082428 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.311598 2 H 0.000000 3 C -0.018320 4 H 0.000000 5 H 0.000000 6 C 0.005850 7 H 0.000000 8 C 0.001070 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.016662 13 H 0.000000 14 H 0.000000 15 C -0.075260 16 H 0.000000 17 H 0.000000 18 N -0.588397 19 C 0.180406 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 C 0.166391 24 H 0.000000 25 H 0.000000 26 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1464.4246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2157 Y= 0.6244 Z= 0.7017 Tot= 0.9637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2523 YY= -59.8252 ZZ= -57.6592 XY= 1.3982 XZ= 0.7342 YZ= -1.3652 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3266 YY= -1.2463 ZZ= 0.9197 XY= 1.3982 XZ= 0.7342 YZ= -1.3652 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.5681 YYY= -0.4948 ZZZ= -0.2246 XYY= -1.0077 XXY= 1.3702 XXZ= 2.3672 XZZ= 1.4902 YZZ= -0.3237 YYZ= 1.9390 XYZ= -2.2145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1298.9960 YYYY= -415.5608 ZZZZ= -255.1519 XXXY= -3.4980 XXXZ= 2.7685 YYYX= 1.8599 YYYZ= 0.2974 ZZZX= -2.8586 ZZZY= -2.6168 XXYY= -295.5652 XXZZ= -264.4834 YYZZ= -111.8258 XXYZ= -5.7941 YYXZ= 0.5012 ZZXY= -1.2843 N-N= 4.966736804166D+02 E-N=-1.848890701429D+03 KE= 3.661930781971D+02 Exact polarizability: 102.778 1.000 83.900 0.542 -1.089 80.683 Approx polarizability: 124.195 0.871 117.218 0.780 -2.423 121.639 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006114202 -0.006518432 0.013329603 2 1 0.000092038 0.000841179 -0.005037866 3 6 -0.003397944 0.011907064 -0.008984529 4 1 0.003418784 -0.004430749 -0.002264066 5 1 0.000638238 -0.002163913 0.006770136 6 6 0.005611705 0.005581763 0.012053217 7 1 -0.000914970 0.000839584 -0.007273261 8 6 0.008978517 0.001331517 -0.010194081 9 1 -0.003592017 -0.005175844 -0.000069662 10 1 -0.000716520 -0.001453442 0.006645616 11 1 -0.006379554 0.000939066 -0.000408336 12 6 0.003156269 -0.010377743 0.007846990 13 1 -0.002373370 0.005277491 0.002224829 14 1 -0.000791072 0.002588310 -0.006879653 15 6 -0.005705121 -0.006537939 -0.012289526 16 1 0.001092916 -0.001162534 0.006798816 17 1 0.004187148 0.005372924 -0.000028843 18 7 0.001001116 0.010582062 0.002527425 19 6 -0.004729531 0.000487717 -0.017078367 20 1 0.004007693 -0.001846134 -0.000086866 21 1 -0.000026065 0.005808461 0.004013698 22 1 -0.002281354 -0.003122506 0.001699796 23 6 -0.010584903 -0.014339862 0.008329031 24 1 0.004358618 -0.001506617 0.000260397 25 1 -0.001400699 -0.000012927 -0.004728139 26 1 0.000235875 0.007091503 0.002823642 ------------------------------------------------------------------- Cartesian Forces: Max 0.017078367 RMS 0.005978195 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= 7.1814282265D-04 Isotropic polarizability= 89.14 Bohr**3. 1 2 3 1 0.102776D+03 2 0.982526D+00 0.839329D+02 3 0.550324D+00 -0.105655D+01 0.806977D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.2369925116D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.1380692843D-03 Max difference in off-diagonal hyperpolarizabilities= 2.8742624197D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.970988D+01 K= 2 block: 1 2 1 0.763255D+01 2 -0.670658D+01 0.381560D+02 K= 3 block: 1 2 3 1 -0.432057D+01 2 -0.915286D+01 0.168228D+02 3 0.449898D+01 0.167555D+02 0.954040D+01 Full mass-weighted force constant matrix: Low frequencies --- -141.3537 -122.9219 -68.8481 -47.4023 -0.0007 0.0004 Low frequencies --- 0.0008 48.1276 91.2983 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9139912 3.6389063 2.7512544 Diagonal vibrational hyperpolarizability: -25.3806662 -21.5752042 -3.0834717 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 -- -138.0107 -111.2059 81.5811 Red. masses -- 1.1509 1.0445 2.3807 Frc consts -- 0.0129 0.0076 0.0093 IR Inten -- 0.0066 0.1624 0.0165 Raman Activ -- 0.2332 0.3415 0.0139 Depolar (P) -- 0.7432 0.6819 0.6083 Depolar (U) -- 0.8527 0.8109 0.7564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 0.02 -0.10 2 1 0.02 0.04 0.00 0.01 -0.01 -0.01 0.07 -0.01 -0.11 3 6 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.01 0.01 -0.12 4 1 0.00 0.03 -0.09 -0.02 -0.01 0.00 -0.03 0.06 -0.21 5 1 0.01 -0.05 -0.06 0.00 0.00 0.00 0.12 -0.08 -0.15 6 6 0.00 0.01 -0.03 -0.01 0.01 0.01 -0.03 0.00 0.06 7 1 -0.01 0.05 -0.02 -0.01 0.01 0.01 -0.18 0.04 0.08 8 6 0.00 -0.01 0.01 0.01 0.02 0.01 0.06 -0.04 0.18 9 1 0.00 0.00 -0.06 -0.01 0.02 0.01 0.02 -0.03 0.10 10 1 0.01 -0.05 0.01 0.01 0.02 0.01 0.33 -0.04 0.18 11 1 0.00 -0.01 0.03 0.01 0.03 0.01 -0.02 -0.10 0.41 12 6 0.00 -0.01 0.04 0.02 0.01 0.00 -0.04 -0.02 -0.03 13 1 0.00 -0.03 0.07 0.03 0.01 0.00 0.01 0.02 -0.06 14 1 -0.01 0.03 0.05 0.02 0.01 0.00 -0.18 -0.12 -0.05 15 6 0.00 -0.01 0.02 0.01 -0.01 0.00 0.01 0.07 -0.16 16 1 0.01 -0.05 0.02 0.00 -0.03 0.00 0.12 0.18 -0.14 17 1 0.00 -0.01 0.05 0.02 -0.02 0.02 -0.05 0.07 -0.31 18 7 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 19 6 0.00 0.06 0.02 -0.01 -0.01 0.01 -0.10 -0.04 0.03 20 1 -0.13 -0.30 0.05 0.12 0.36 0.01 -0.11 -0.07 0.09 21 1 0.34 0.15 -0.11 -0.39 -0.10 0.13 -0.12 -0.06 0.06 22 1 -0.24 0.35 0.16 0.23 -0.31 -0.13 -0.15 -0.04 -0.03 23 6 0.00 -0.04 -0.03 -0.03 0.02 -0.01 0.07 0.01 0.11 24 1 0.04 0.14 0.30 0.03 0.24 0.32 0.06 0.00 0.19 25 1 0.24 -0.35 -0.12 0.21 -0.29 -0.10 0.16 0.05 0.08 26 1 -0.27 0.07 -0.30 -0.34 0.12 -0.26 0.04 0.00 0.13 4 5 6 A A A Frequencies -- 123.3742 171.1575 215.2900 Red. masses -- 1.9662 1.7600 2.5253 Frc consts -- 0.0176 0.0304 0.0690 IR Inten -- 0.4407 0.0306 1.4241 Raman Activ -- 0.4358 0.0801 0.3567 Depolar (P) -- 0.7461 0.4508 0.2867 Depolar (U) -- 0.8546 0.6214 0.4457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.15 -0.04 2 1 -0.04 -0.05 0.00 -0.01 -0.11 -0.03 -0.01 -0.21 -0.05 3 6 0.00 0.00 0.09 -0.01 0.04 0.12 -0.06 -0.10 0.02 4 1 0.01 -0.05 0.16 0.07 -0.07 0.32 -0.12 -0.16 0.06 5 1 -0.01 0.09 0.12 -0.16 0.24 0.19 -0.13 -0.06 0.03 6 6 0.00 -0.03 0.07 0.05 0.03 -0.09 -0.02 0.05 -0.05 7 1 0.00 -0.14 0.05 0.23 0.16 -0.09 0.07 0.16 -0.04 8 6 -0.01 0.03 -0.04 -0.02 -0.06 -0.01 0.05 0.04 0.02 9 1 0.01 -0.02 0.17 0.02 0.00 -0.29 -0.13 0.09 -0.17 10 1 -0.07 0.11 -0.02 -0.03 -0.18 -0.04 0.09 -0.02 0.01 11 1 0.01 0.03 -0.10 -0.01 -0.06 -0.01 0.05 0.10 0.08 12 6 0.01 0.01 -0.08 -0.06 -0.01 0.11 0.10 0.01 0.04 13 1 0.00 0.05 -0.15 -0.04 -0.13 0.28 0.19 -0.02 0.14 14 1 0.06 -0.06 -0.10 -0.21 0.17 0.17 0.02 0.10 0.07 15 6 0.00 0.01 -0.03 0.01 0.08 -0.10 0.09 -0.09 -0.08 16 1 -0.01 0.04 -0.02 0.21 0.25 -0.08 0.16 -0.04 -0.08 17 1 0.00 0.01 -0.04 -0.09 0.10 -0.33 0.14 -0.14 -0.17 18 7 0.00 0.01 -0.04 0.00 0.00 0.00 0.02 -0.07 -0.01 19 6 0.04 -0.16 -0.07 0.00 -0.05 -0.01 -0.02 0.11 0.03 20 1 -0.07 -0.47 -0.14 0.00 -0.06 -0.03 -0.03 0.09 0.12 21 1 0.34 -0.18 -0.02 0.01 -0.08 0.04 -0.02 0.21 -0.13 22 1 -0.15 0.00 -0.07 0.00 -0.07 -0.04 -0.06 0.22 0.13 23 6 -0.05 0.14 0.08 0.02 -0.03 -0.01 -0.13 0.12 0.06 24 1 0.00 0.32 0.27 0.02 -0.02 0.05 -0.08 0.24 -0.07 25 1 0.12 0.07 0.03 0.06 -0.09 -0.03 -0.22 0.27 0.10 26 1 -0.31 0.14 0.05 -0.01 0.00 -0.07 -0.21 0.04 0.24 7 8 9 A A A Frequencies -- 259.2670 306.1993 339.1176 Red. masses -- 1.9525 2.8166 1.9935 Frc consts -- 0.0773 0.1556 0.1351 IR Inten -- 0.3466 0.1002 0.3999 Raman Activ -- 0.0904 1.8933 0.7341 Depolar (P) -- 0.7477 0.1727 0.7302 Depolar (U) -- 0.8556 0.2946 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.10 -0.02 0.05 0.03 0.02 -0.01 -0.05 2 1 -0.02 0.01 -0.10 -0.13 0.07 0.05 -0.03 -0.01 -0.04 3 6 0.03 0.01 0.01 0.07 0.01 0.07 -0.05 0.04 0.09 4 1 0.01 -0.03 0.06 0.18 0.01 0.15 -0.07 -0.12 0.30 5 1 0.11 0.11 0.03 -0.01 0.09 0.10 -0.16 0.27 0.16 6 6 0.00 -0.07 0.09 0.12 -0.02 -0.04 -0.03 0.07 -0.03 7 1 -0.10 -0.30 0.06 0.19 0.03 -0.03 0.08 0.24 -0.01 8 6 -0.04 0.02 -0.07 0.16 -0.04 0.01 -0.05 -0.01 0.08 9 1 0.06 -0.06 0.32 0.08 -0.01 -0.10 -0.05 0.03 -0.22 10 1 -0.32 0.06 -0.07 0.32 -0.06 0.01 0.09 -0.03 0.07 11 1 0.04 0.07 -0.32 0.11 -0.08 0.16 -0.08 -0.02 0.19 12 6 0.02 0.02 0.11 0.09 0.01 -0.04 -0.02 -0.06 -0.05 13 1 0.07 -0.11 0.31 -0.02 0.04 -0.15 0.00 0.06 -0.20 14 1 -0.03 0.25 0.19 0.17 -0.10 -0.08 0.03 -0.24 -0.11 15 6 0.04 -0.04 -0.01 0.04 0.04 0.09 -0.04 -0.09 0.04 16 1 0.11 -0.13 -0.04 -0.06 -0.02 0.09 -0.18 -0.28 0.01 17 1 0.03 -0.02 0.03 0.09 0.02 0.18 -0.02 -0.06 0.27 18 7 0.01 0.00 -0.07 -0.08 0.01 -0.05 0.04 -0.01 -0.09 19 6 -0.14 0.04 -0.02 -0.25 -0.03 -0.01 -0.02 0.05 -0.06 20 1 -0.14 0.05 0.11 -0.28 -0.10 0.15 -0.01 0.07 0.02 21 1 -0.21 0.07 -0.07 -0.29 -0.04 -0.01 -0.06 0.09 -0.13 22 1 -0.19 0.07 -0.06 -0.38 0.01 -0.13 -0.04 0.08 -0.05 23 6 0.09 0.00 0.03 -0.09 -0.01 -0.07 0.14 0.01 0.04 24 1 0.07 -0.04 0.10 -0.09 -0.02 -0.12 0.12 -0.03 0.17 25 1 0.18 0.07 0.01 -0.15 -0.02 -0.06 0.29 0.08 0.00 26 1 0.09 -0.02 0.08 -0.06 0.00 -0.08 0.12 -0.02 0.10 10 11 12 A A A Frequencies -- 407.5713 435.8361 449.9305 Red. masses -- 2.6634 2.4981 2.2793 Frc consts -- 0.2607 0.2796 0.2719 IR Inten -- 4.2624 0.3738 2.7592 Raman Activ -- 0.2272 0.8938 1.4801 Depolar (P) -- 0.0230 0.6407 0.6425 Depolar (U) -- 0.0450 0.7810 0.7823 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.04 -0.07 -0.03 0.00 0.07 0.00 0.01 2 1 0.04 -0.18 -0.07 -0.10 -0.06 -0.01 0.06 0.02 0.01 3 6 0.06 -0.10 0.02 0.07 -0.09 0.02 0.11 0.04 -0.01 4 1 -0.07 -0.13 -0.04 0.08 -0.03 -0.06 0.01 0.13 -0.20 5 1 0.09 -0.13 0.01 0.13 -0.14 0.00 0.25 -0.14 -0.07 6 6 0.07 0.08 0.05 0.12 0.00 0.02 0.12 0.11 0.08 7 1 0.16 0.19 0.06 0.18 -0.02 0.01 0.23 0.31 0.10 8 6 -0.02 0.07 0.03 0.10 0.04 -0.02 -0.12 0.02 0.04 9 1 -0.02 0.10 -0.10 0.02 0.06 0.01 0.13 0.04 -0.19 10 1 -0.03 0.12 0.04 0.28 0.07 -0.01 -0.40 0.09 0.05 11 1 -0.03 -0.04 -0.01 0.02 -0.16 0.12 -0.03 -0.04 -0.27 12 6 -0.06 0.07 -0.01 -0.09 0.17 -0.02 -0.07 -0.03 0.00 13 1 0.07 0.04 0.11 -0.08 0.02 0.19 -0.03 0.08 -0.13 14 1 -0.14 0.15 0.03 -0.17 0.36 0.05 -0.06 -0.19 -0.05 15 6 -0.09 -0.13 -0.07 -0.12 0.01 -0.01 -0.03 0.02 0.00 16 1 -0.18 -0.27 -0.09 -0.28 -0.11 -0.02 0.00 0.08 0.01 17 1 0.02 -0.17 0.10 0.02 -0.05 0.16 -0.12 0.07 -0.04 18 7 0.04 0.17 0.08 -0.08 -0.07 -0.05 0.05 -0.16 -0.05 19 6 -0.05 -0.07 0.07 0.05 0.04 -0.08 -0.04 -0.01 0.01 20 1 -0.10 -0.22 0.09 0.08 0.13 -0.19 -0.03 0.01 0.15 21 1 0.02 -0.20 0.28 0.07 0.10 -0.18 -0.12 0.07 -0.14 22 1 -0.18 -0.09 -0.14 0.18 0.04 0.09 -0.07 0.05 0.04 23 6 0.04 0.05 -0.11 0.00 -0.06 0.10 -0.07 -0.02 0.00 24 1 0.02 -0.04 -0.22 -0.02 -0.09 0.27 -0.01 0.14 -0.09 25 1 -0.11 -0.09 -0.08 0.19 0.03 0.06 -0.14 0.05 0.02 26 1 0.19 0.13 -0.27 -0.04 -0.10 0.19 -0.21 -0.07 0.11 13 14 15 A A A Frequencies -- 465.3851 537.3844 756.8506 Red. masses -- 1.8475 2.5402 2.2107 Frc consts -- 0.2358 0.4322 0.7461 IR Inten -- 0.8134 4.6125 1.0941 Raman Activ -- 0.6284 5.6694 8.2669 Depolar (P) -- 0.4337 0.1436 0.0493 Depolar (U) -- 0.6051 0.2511 0.0940 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.12 0.07 -0.03 0.10 0.06 -0.07 0.13 2 1 0.18 0.05 -0.13 0.04 -0.01 0.11 0.02 0.00 0.15 3 6 0.02 0.15 -0.02 -0.05 -0.04 0.01 0.05 0.10 0.00 4 1 0.06 -0.02 0.23 -0.04 -0.02 0.00 -0.04 0.09 -0.04 5 1 -0.01 0.45 0.06 -0.16 -0.12 0.00 -0.09 -0.01 -0.02 6 6 0.01 0.00 -0.01 -0.07 -0.04 -0.04 0.05 0.12 -0.02 7 1 -0.13 -0.15 -0.02 -0.16 -0.21 -0.06 -0.18 -0.27 -0.07 8 6 0.02 -0.01 0.00 0.01 0.01 -0.04 -0.03 0.05 -0.06 9 1 0.12 -0.04 0.18 -0.06 0.00 0.17 0.25 0.09 0.40 10 1 0.18 -0.03 0.00 0.28 -0.02 -0.04 0.29 -0.05 -0.07 11 1 -0.03 -0.06 0.15 -0.09 -0.07 0.23 -0.14 -0.05 0.24 12 6 -0.02 0.02 -0.01 -0.09 0.09 -0.02 -0.02 -0.08 -0.01 13 1 0.03 -0.06 0.13 -0.11 -0.05 0.15 0.14 -0.10 0.11 14 1 -0.10 0.15 0.03 -0.14 0.26 0.04 0.03 0.07 0.03 15 6 -0.02 -0.06 -0.04 -0.05 0.08 0.05 -0.03 -0.15 0.00 16 1 -0.16 -0.36 -0.09 -0.17 0.19 0.08 0.11 0.23 0.06 17 1 0.00 0.00 0.30 -0.06 0.08 0.04 -0.15 -0.14 -0.36 18 7 0.02 -0.07 0.05 0.18 -0.12 -0.06 -0.01 0.04 0.02 19 6 0.04 -0.03 0.08 -0.02 -0.03 0.04 -0.03 0.03 -0.10 20 1 0.04 -0.03 0.04 -0.04 -0.07 0.36 -0.04 0.02 -0.07 21 1 0.06 -0.01 0.04 -0.18 0.02 -0.06 -0.04 0.02 -0.08 22 1 0.06 -0.02 0.12 -0.20 0.05 -0.08 -0.05 0.03 -0.12 23 6 -0.10 -0.02 0.00 0.08 0.07 -0.09 -0.03 -0.03 0.03 24 1 -0.06 0.09 -0.15 0.13 0.23 -0.20 -0.05 -0.09 0.07 25 1 -0.25 -0.02 0.04 -0.04 0.09 -0.06 0.01 -0.04 0.02 26 1 -0.16 -0.03 0.02 -0.06 0.03 -0.02 0.02 -0.02 0.01 16 17 18 A A A Frequencies -- 757.1308 815.5469 838.5676 Red. masses -- 1.5913 3.7275 2.0799 Frc consts -- 0.5375 1.4607 0.8617 IR Inten -- 0.1425 5.5774 3.4474 Raman Activ -- 2.6142 4.8326 5.1629 Depolar (P) -- 0.3285 0.6141 0.0579 Depolar (U) -- 0.4946 0.7609 0.1094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.06 0.21 -0.03 0.03 0.09 -0.02 0.01 2 1 0.01 0.06 -0.04 0.28 -0.08 0.01 0.17 -0.04 -0.01 3 6 0.04 -0.06 -0.08 0.09 -0.09 -0.02 -0.08 -0.04 -0.04 4 1 0.09 -0.30 0.27 0.18 -0.18 0.16 -0.18 -0.17 0.08 5 1 -0.15 0.32 0.04 -0.09 0.03 0.03 -0.24 0.05 0.00 6 6 0.06 0.01 -0.05 -0.07 -0.11 -0.08 0.01 0.08 0.05 7 1 -0.19 -0.17 -0.06 -0.11 -0.02 -0.06 -0.19 0.11 0.07 8 6 0.02 0.05 0.03 -0.18 0.00 0.09 0.18 -0.02 0.00 9 1 0.06 0.08 0.24 0.02 -0.19 -0.15 -0.09 0.18 0.17 10 1 -0.11 -0.07 0.00 -0.11 -0.01 0.08 -0.24 0.03 0.00 11 1 0.04 -0.03 -0.09 -0.20 0.02 0.15 0.31 0.06 -0.39 12 6 -0.05 0.06 0.09 -0.02 0.14 -0.01 -0.01 -0.10 0.00 13 1 -0.14 0.31 -0.31 0.08 0.21 -0.05 -0.14 -0.22 0.09 14 1 0.16 -0.34 -0.05 -0.10 0.06 -0.03 -0.21 -0.07 0.03 15 6 -0.06 0.00 0.07 0.11 0.08 0.01 -0.07 0.08 -0.01 16 1 0.20 0.17 0.08 -0.10 -0.07 -0.01 -0.25 -0.01 -0.02 17 1 -0.07 -0.05 -0.23 0.20 0.08 0.27 -0.13 0.16 0.19 18 7 0.01 -0.01 0.00 0.04 0.09 0.07 0.03 0.03 0.04 19 6 0.01 0.00 0.03 -0.05 0.05 -0.19 -0.01 0.02 -0.09 20 1 0.01 0.00 0.02 -0.06 0.02 -0.12 -0.02 0.00 -0.02 21 1 0.01 0.00 0.01 -0.06 0.01 -0.11 -0.04 0.01 -0.06 22 1 0.02 0.00 0.03 -0.10 0.04 -0.27 -0.06 0.02 -0.15 23 6 0.01 0.00 -0.01 -0.10 -0.10 0.09 -0.03 -0.04 0.04 24 1 0.01 0.01 -0.02 -0.09 -0.08 0.05 -0.02 -0.01 0.00 25 1 0.00 0.00 0.00 -0.16 -0.15 0.11 -0.08 -0.07 0.05 26 1 0.00 0.00 -0.01 -0.08 -0.06 0.04 -0.04 -0.03 0.02 19 20 21 A A A Frequencies -- 878.0569 885.1682 909.6159 Red. masses -- 1.7408 1.5003 1.9240 Frc consts -- 0.7908 0.6926 0.9379 IR Inten -- 3.5520 3.7881 0.6022 Raman Activ -- 0.8054 0.5469 0.9819 Depolar (P) -- 0.6425 0.7311 0.7483 Depolar (U) -- 0.7824 0.8447 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.13 0.02 0.05 -0.03 0.00 0.06 0.02 2 1 -0.05 0.09 0.15 0.06 0.29 0.03 -0.05 -0.18 -0.03 3 6 0.01 0.05 -0.07 0.07 -0.06 -0.04 0.09 -0.04 0.08 4 1 0.29 0.04 0.14 0.15 -0.19 0.18 0.32 0.17 -0.07 5 1 -0.27 0.17 -0.01 0.15 0.26 0.05 0.08 -0.23 0.02 6 6 0.02 -0.06 -0.04 -0.07 -0.05 0.03 -0.05 -0.02 -0.11 7 1 -0.24 0.13 0.02 0.07 0.23 0.07 -0.02 -0.25 -0.15 8 6 0.02 -0.01 0.11 0.01 0.07 -0.01 0.02 0.12 0.03 9 1 0.16 -0.15 -0.05 -0.22 -0.02 -0.26 -0.14 0.09 0.11 10 1 -0.35 0.12 0.13 0.12 0.32 0.05 -0.04 -0.16 -0.03 11 1 0.14 0.05 -0.26 -0.01 0.14 0.09 0.07 0.45 0.09 12 6 0.05 0.04 -0.05 0.03 -0.07 -0.04 0.04 -0.08 0.08 13 1 0.26 0.02 0.12 0.07 -0.20 0.17 0.18 0.09 -0.06 14 1 -0.24 0.09 -0.01 0.11 0.24 0.05 -0.08 -0.28 0.02 15 6 -0.03 -0.06 -0.07 -0.08 -0.04 0.05 -0.10 0.01 -0.09 16 1 -0.29 0.09 -0.01 0.04 0.26 0.10 -0.16 -0.17 -0.12 17 1 0.17 -0.19 -0.07 -0.27 0.03 -0.23 -0.24 0.16 0.15 18 7 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 19 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.01 0.00 0.04 0.00 0.00 0.01 0.01 0.00 0.02 21 1 -0.03 0.01 -0.03 0.00 0.01 -0.01 -0.01 0.01 -0.02 22 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.02 23 6 0.03 0.04 -0.03 -0.01 -0.02 0.01 0.00 -0.01 0.00 24 1 0.01 -0.01 0.03 0.00 0.02 -0.03 0.02 0.03 -0.01 25 1 0.08 0.05 -0.04 -0.05 -0.02 0.02 -0.01 0.01 0.00 26 1 0.05 0.02 -0.01 -0.04 -0.02 0.01 -0.04 -0.02 0.02 22 23 24 A A A Frequencies -- 963.4842 1013.0905 1022.2850 Red. masses -- 2.5519 2.0909 1.7927 Frc consts -- 1.3957 1.2644 1.1038 IR Inten -- 23.1627 23.6498 4.0697 Raman Activ -- 3.7449 8.3265 12.8421 Depolar (P) -- 0.4816 0.7204 0.7269 Depolar (U) -- 0.6501 0.8375 0.8418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.01 0.07 -0.04 0.00 0.03 -0.04 -0.04 2 1 0.00 0.02 -0.02 0.23 -0.08 -0.02 0.00 -0.09 -0.05 3 6 -0.08 0.10 0.03 -0.05 0.04 -0.01 -0.08 0.01 -0.02 4 1 -0.05 0.25 -0.14 -0.18 0.01 -0.05 -0.35 -0.11 -0.04 5 1 0.11 -0.04 -0.03 0.04 0.00 -0.02 -0.16 -0.06 -0.03 6 6 0.00 -0.10 0.02 0.02 -0.06 0.01 0.10 -0.04 0.00 7 1 0.23 0.03 0.02 0.15 -0.03 0.00 0.13 -0.11 -0.02 8 6 0.07 -0.01 0.00 0.00 0.01 0.01 -0.06 0.01 0.03 9 1 -0.04 -0.12 -0.20 0.11 -0.15 -0.11 0.39 -0.25 -0.05 10 1 -0.03 -0.01 -0.01 0.02 0.01 0.01 0.03 0.03 0.04 11 1 0.10 -0.01 -0.08 0.01 0.07 0.03 -0.07 0.08 0.10 12 6 0.02 0.08 0.06 0.04 0.03 0.03 0.12 0.00 0.01 13 1 0.01 0.22 -0.13 0.08 0.09 -0.03 0.29 0.04 0.06 14 1 0.20 -0.10 -0.01 0.14 -0.01 0.01 0.21 0.11 0.04 15 6 -0.10 -0.09 -0.03 -0.08 0.01 0.00 -0.10 0.07 0.01 16 1 0.14 -0.02 -0.03 -0.03 0.05 0.00 -0.17 0.11 0.02 17 1 -0.05 -0.16 -0.23 -0.17 0.07 -0.01 -0.29 0.20 0.06 18 7 0.16 0.02 0.06 -0.07 -0.07 0.12 0.00 0.03 -0.05 19 6 0.03 0.04 -0.12 -0.11 -0.02 -0.08 0.05 0.01 0.05 20 1 0.00 -0.07 0.23 -0.05 0.13 -0.44 0.02 -0.05 0.15 21 1 -0.12 -0.03 0.00 0.12 0.08 -0.23 -0.04 -0.03 0.10 22 1 -0.19 0.05 -0.38 0.22 -0.02 0.36 -0.07 0.00 -0.11 23 6 -0.01 -0.08 0.08 0.12 0.09 -0.03 -0.05 -0.02 -0.01 24 1 0.07 0.14 -0.13 0.16 0.20 -0.22 -0.10 -0.14 0.14 25 1 -0.24 -0.19 0.13 -0.17 -0.11 0.04 0.16 0.12 -0.06 26 1 -0.12 -0.04 -0.01 0.00 0.13 -0.15 0.02 -0.07 0.09 25 26 27 A A A Frequencies -- 1040.2525 1048.3435 1060.1138 Red. masses -- 1.6170 1.5909 1.4103 Frc consts -- 1.0309 1.0301 0.9338 IR Inten -- 5.2858 19.8933 7.6530 Raman Activ -- 4.4107 1.5887 2.0467 Depolar (P) -- 0.7469 0.5698 0.6944 Depolar (U) -- 0.8551 0.7259 0.8196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 0.00 0.13 0.00 0.03 -0.08 -0.10 -0.04 2 1 -0.05 0.41 0.07 0.25 0.27 0.08 -0.10 0.07 0.00 3 6 -0.05 -0.11 0.00 -0.02 0.03 0.02 0.06 0.03 -0.01 4 1 -0.14 -0.20 0.06 -0.21 -0.02 -0.03 -0.20 -0.09 -0.01 5 1 -0.01 0.03 0.03 0.30 0.09 0.01 0.33 0.17 0.01 6 6 0.06 0.06 0.01 -0.06 -0.03 0.02 -0.02 0.03 -0.01 7 1 0.11 -0.19 -0.04 0.25 -0.07 -0.01 0.14 -0.12 -0.05 8 6 -0.06 -0.03 0.01 0.06 -0.03 -0.02 -0.02 0.00 0.00 9 1 -0.10 0.21 0.18 -0.27 0.08 -0.08 0.13 -0.07 -0.01 10 1 -0.02 -0.31 -0.06 -0.06 -0.32 -0.09 -0.03 -0.22 -0.05 11 1 -0.10 -0.23 0.01 0.08 0.02 -0.06 0.03 0.42 0.11 12 6 0.05 0.00 -0.02 -0.01 0.07 0.03 0.04 -0.03 -0.02 13 1 0.45 0.12 0.06 0.09 0.20 -0.08 -0.13 -0.16 0.05 14 1 -0.15 -0.01 -0.01 -0.15 -0.16 -0.03 -0.27 -0.04 0.00 15 6 0.02 -0.01 -0.03 -0.03 -0.06 -0.02 0.00 0.06 0.04 16 1 -0.17 0.08 0.00 -0.14 0.16 0.03 -0.31 0.21 0.09 17 1 0.01 0.00 0.00 0.05 -0.13 -0.12 0.31 -0.16 0.00 18 7 0.02 -0.01 0.01 -0.05 0.01 -0.03 0.03 0.01 0.01 19 6 -0.01 0.00 -0.01 0.01 -0.02 0.03 0.01 -0.01 -0.02 20 1 0.00 0.02 -0.04 0.01 0.00 0.06 0.01 0.00 0.05 21 1 0.01 0.01 -0.03 -0.04 0.02 -0.04 -0.03 0.02 -0.06 22 1 0.02 0.00 0.03 -0.01 0.01 0.05 0.00 0.02 0.02 23 6 0.03 -0.02 0.03 -0.05 0.02 -0.04 0.01 0.01 0.04 24 1 0.10 0.16 -0.15 -0.13 -0.19 0.19 0.01 -0.01 -0.06 25 1 -0.17 -0.10 0.08 0.21 0.15 -0.10 -0.09 -0.14 0.05 26 1 -0.10 0.01 -0.04 0.09 -0.03 0.07 0.08 0.09 -0.12 28 29 30 A A A Frequencies -- 1079.0927 1087.8548 1124.4925 Red. masses -- 2.1981 1.2863 2.0941 Frc consts -- 1.5080 0.8969 1.5601 IR Inten -- 0.2854 6.6305 5.4954 Raman Activ -- 1.7053 5.8161 1.1821 Depolar (P) -- 0.7493 0.7478 0.6180 Depolar (U) -- 0.8567 0.8557 0.7639 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.02 -0.01 -0.03 0.00 -0.09 -0.01 0.08 2 1 0.07 0.26 0.06 0.00 -0.01 0.01 0.33 -0.04 0.03 3 6 -0.12 -0.02 -0.02 0.03 0.01 0.00 0.00 -0.02 -0.09 4 1 -0.18 -0.05 -0.02 -0.02 -0.01 0.00 0.16 -0.09 0.11 5 1 -0.11 -0.03 -0.02 0.09 0.04 0.00 0.10 0.28 -0.01 6 6 0.12 -0.10 -0.03 -0.02 0.02 0.00 0.03 0.01 0.07 7 1 0.37 -0.24 -0.08 -0.01 0.00 0.00 0.18 0.02 0.06 8 6 0.02 0.17 0.04 0.00 -0.02 0.00 -0.05 0.02 -0.06 9 1 0.17 -0.14 -0.07 -0.01 0.01 0.00 -0.12 0.10 -0.01 10 1 0.04 0.27 0.06 -0.02 -0.10 -0.02 0.17 -0.03 -0.06 11 1 0.04 0.36 0.09 0.01 0.05 0.00 -0.12 -0.06 0.14 12 6 -0.14 -0.07 0.00 0.02 0.01 -0.01 0.02 -0.05 0.05 13 1 -0.20 -0.10 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.04 14 1 -0.40 -0.16 -0.01 -0.03 0.01 0.00 0.12 -0.09 0.03 15 6 0.11 -0.05 0.00 -0.01 0.01 0.01 0.01 0.06 -0.06 16 1 0.11 -0.07 0.00 -0.07 0.07 0.03 0.00 -0.22 -0.12 17 1 0.12 -0.06 0.01 0.05 -0.04 -0.02 0.08 0.06 0.15 18 7 -0.01 -0.01 0.01 -0.01 -0.02 0.04 -0.04 -0.08 0.13 19 6 0.00 0.02 0.00 -0.03 0.10 0.00 0.05 0.01 -0.10 20 1 -0.02 -0.02 -0.05 -0.11 -0.13 -0.30 0.02 -0.07 0.33 21 1 0.03 -0.04 0.10 0.19 -0.18 0.46 -0.19 -0.02 -0.04 22 1 -0.01 -0.02 -0.07 0.02 -0.13 -0.27 -0.17 0.08 -0.26 23 6 0.00 -0.01 -0.01 0.04 -0.05 -0.07 0.00 0.07 -0.07 24 1 0.01 0.03 0.01 0.14 0.27 0.01 -0.07 -0.11 0.15 25 1 0.02 0.06 -0.01 0.07 0.30 -0.05 0.22 0.16 -0.12 26 1 -0.04 -0.04 0.05 -0.32 -0.25 0.30 0.13 0.01 0.06 31 32 33 A A A Frequencies -- 1161.3821 1187.2771 1202.7993 Red. masses -- 1.4306 1.7030 2.1680 Frc consts -- 1.1369 1.4144 1.8480 IR Inten -- 4.8735 3.0868 3.3747 Raman Activ -- 5.0834 2.1626 2.9022 Depolar (P) -- 0.6160 0.7498 0.2954 Depolar (U) -- 0.7624 0.8570 0.4560 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.02 0.09 0.09 0.00 0.10 -0.08 2 1 0.01 0.03 0.02 0.00 0.18 0.11 0.27 0.17 -0.08 3 6 0.02 -0.02 0.00 0.04 -0.04 -0.02 0.03 -0.06 0.11 4 1 -0.13 -0.09 0.01 -0.23 -0.23 0.06 -0.24 -0.05 -0.07 5 1 -0.06 -0.03 0.01 -0.20 -0.03 0.01 0.10 -0.23 0.06 6 6 -0.01 0.02 0.01 -0.02 0.02 0.05 -0.01 0.06 -0.10 7 1 -0.06 0.04 0.02 -0.10 0.15 0.08 -0.20 -0.13 -0.11 8 6 -0.01 -0.02 -0.01 -0.01 -0.04 -0.06 0.01 -0.06 0.10 9 1 0.16 -0.10 -0.02 0.25 -0.18 -0.08 0.20 -0.04 0.13 10 1 0.02 0.02 0.00 0.11 0.01 -0.05 -0.21 0.01 0.10 11 1 0.01 0.16 0.05 0.00 0.29 0.13 0.11 0.21 -0.08 12 6 0.01 0.01 0.01 0.03 0.02 0.07 0.01 0.04 -0.09 13 1 -0.21 -0.06 -0.03 -0.31 -0.02 -0.10 -0.16 -0.15 0.06 14 1 0.08 0.00 0.00 0.23 -0.08 0.02 0.09 0.26 -0.03 15 6 -0.02 -0.01 -0.03 -0.05 0.00 -0.10 -0.03 -0.03 0.05 16 1 0.05 -0.08 -0.05 0.02 -0.20 -0.15 0.29 -0.05 0.02 17 1 0.16 -0.13 -0.04 0.21 -0.16 -0.03 0.00 -0.10 -0.16 18 7 -0.04 0.10 0.02 0.02 -0.05 -0.07 -0.03 -0.09 0.10 19 6 0.02 -0.09 -0.01 -0.02 0.04 0.03 0.03 0.02 -0.06 20 1 0.10 0.13 0.26 -0.05 -0.04 -0.21 0.00 -0.06 0.16 21 1 -0.16 0.13 -0.36 0.12 -0.05 0.18 -0.09 -0.03 0.03 22 1 -0.01 0.11 0.25 0.04 -0.08 -0.07 -0.09 0.04 -0.18 23 6 0.03 -0.08 -0.05 -0.02 0.02 0.04 -0.02 0.06 -0.04 24 1 0.16 0.32 -0.01 -0.05 -0.10 -0.03 -0.09 -0.14 0.09 25 1 0.01 0.26 -0.02 -0.07 -0.16 0.04 0.14 0.04 -0.08 26 1 -0.32 -0.22 0.24 0.10 0.09 -0.12 0.15 0.05 -0.01 34 35 36 A A A Frequencies -- 1265.3152 1274.7120 1278.2076 Red. masses -- 1.5882 1.6982 1.4408 Frc consts -- 1.4981 1.6258 1.3870 IR Inten -- 0.8803 11.9027 3.0661 Raman Activ -- 13.4874 9.8922 0.7352 Depolar (P) -- 0.7486 0.7479 0.7475 Depolar (U) -- 0.8562 0.8557 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.09 0.01 0.02 -0.02 -0.03 0.12 2 1 0.16 0.04 -0.02 -0.18 0.07 0.05 -0.05 -0.12 0.10 3 6 -0.06 -0.01 -0.01 0.05 0.00 0.02 0.00 0.01 -0.06 4 1 0.29 0.16 -0.01 -0.35 -0.17 -0.01 -0.21 -0.15 0.02 5 1 -0.07 -0.02 -0.01 0.17 0.05 0.02 0.35 0.29 0.00 6 6 0.05 0.01 -0.01 -0.04 0.00 -0.02 -0.02 0.01 -0.04 7 1 0.18 -0.16 -0.05 -0.21 0.12 0.01 0.26 -0.26 -0.11 8 6 -0.05 -0.01 0.05 0.04 0.01 -0.04 0.01 -0.02 0.08 9 1 -0.22 0.22 0.12 0.21 -0.18 -0.08 -0.09 0.08 0.04 10 1 -0.05 0.03 0.06 0.06 0.12 -0.01 -0.16 -0.06 0.07 11 1 -0.04 -0.02 0.03 0.03 -0.08 -0.05 0.07 0.03 -0.08 12 6 0.05 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 0.01 -0.06 13 1 -0.27 -0.18 0.02 0.29 0.16 -0.01 -0.05 -0.07 0.03 14 1 0.23 0.11 0.02 -0.14 -0.10 -0.01 0.25 0.23 -0.01 15 6 -0.06 0.03 -0.01 0.04 0.00 -0.01 0.00 0.02 -0.03 16 1 -0.05 0.01 -0.02 0.06 -0.08 -0.02 0.35 -0.32 -0.12 17 1 0.29 -0.22 -0.09 -0.17 0.17 0.09 -0.19 0.16 0.09 18 7 0.13 0.02 0.01 0.14 0.01 0.06 0.00 0.03 -0.06 19 6 -0.08 -0.02 0.01 -0.08 -0.03 -0.02 -0.01 0.00 0.02 20 1 -0.03 0.11 -0.26 -0.02 0.10 -0.15 -0.01 0.00 0.00 21 1 0.17 0.05 -0.09 0.14 0.04 -0.10 0.03 -0.01 0.03 22 1 0.14 -0.07 0.22 0.14 -0.05 0.23 0.03 -0.02 0.04 23 6 -0.07 -0.01 -0.03 -0.07 0.00 -0.05 0.01 -0.02 0.02 24 1 -0.10 -0.09 0.15 -0.11 -0.12 0.20 0.03 0.02 -0.04 25 1 0.18 0.10 -0.09 0.23 0.13 -0.12 -0.07 -0.04 0.04 26 1 0.10 -0.06 0.10 0.13 -0.07 0.14 -0.06 0.00 -0.02 37 38 39 A A A Frequencies -- 1280.8652 1318.4870 1347.7010 Red. masses -- 1.3158 1.3225 1.3073 Frc consts -- 1.2719 1.3545 1.3990 IR Inten -- 2.7296 0.2650 0.4665 Raman Activ -- 6.0291 6.4501 3.1016 Depolar (P) -- 0.7484 0.7500 0.7012 Depolar (U) -- 0.8561 0.8571 0.8243 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.01 -0.06 -0.01 -0.01 -0.03 0.02 2 1 0.05 0.22 0.06 0.03 0.40 0.10 0.46 0.06 0.00 3 6 0.00 0.01 0.05 -0.08 -0.05 0.02 -0.07 -0.04 0.03 4 1 -0.23 -0.02 -0.06 0.38 0.17 0.02 0.23 0.11 0.02 5 1 0.32 0.02 0.03 0.27 0.06 0.03 0.29 0.04 0.03 6 6 0.00 -0.01 -0.10 -0.01 0.05 0.00 -0.01 0.02 0.00 7 1 -0.16 -0.06 -0.09 -0.07 0.02 0.00 -0.17 0.10 0.02 8 6 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 0.02 -0.03 9 1 -0.06 0.06 0.05 0.31 -0.16 0.01 0.25 -0.15 -0.02 10 1 0.05 0.54 0.14 -0.02 -0.09 -0.02 0.10 0.00 -0.04 11 1 -0.05 -0.40 -0.10 0.02 0.06 0.00 -0.02 -0.11 -0.05 12 6 0.00 -0.05 0.07 0.01 0.04 0.02 0.03 -0.01 -0.02 13 1 -0.02 0.01 -0.02 -0.32 -0.05 -0.06 0.21 0.03 0.04 14 1 0.23 -0.07 0.05 0.14 0.03 0.00 -0.36 -0.11 -0.02 15 6 0.00 0.04 -0.05 0.07 -0.05 -0.06 -0.08 0.05 0.04 16 1 -0.27 0.06 -0.02 -0.22 0.08 -0.01 0.40 -0.22 -0.05 17 1 0.24 -0.11 0.03 -0.37 0.27 0.10 0.17 -0.12 -0.04 18 7 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.02 -0.06 19 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 -0.01 -0.05 0.04 -0.01 -0.02 0.00 -0.01 0.00 0.01 21 1 -0.04 -0.02 0.04 -0.01 -0.01 0.01 0.05 -0.01 0.04 22 1 -0.02 0.01 -0.04 0.02 0.00 0.02 0.04 -0.03 0.04 23 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 24 1 0.03 0.05 -0.04 0.00 -0.02 -0.01 0.02 0.03 -0.05 25 1 -0.05 -0.02 0.03 0.00 -0.01 0.00 -0.02 0.00 0.02 26 1 -0.03 0.01 -0.03 -0.02 -0.01 0.01 -0.03 0.01 -0.04 40 41 42 A A A Frequencies -- 1355.7868 1362.7434 1366.9615 Red. masses -- 1.3522 1.3650 1.4429 Frc consts -- 1.4644 1.4935 1.5885 IR Inten -- 0.1725 4.2377 0.2322 Raman Activ -- 0.2379 5.7801 5.8882 Depolar (P) -- 0.5905 0.7355 0.7486 Depolar (U) -- 0.7426 0.8476 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.01 -0.12 -0.02 0.00 0.04 0.01 2 1 0.11 -0.29 -0.07 -0.04 0.61 0.16 0.01 -0.26 -0.06 3 6 -0.07 -0.02 0.01 0.03 0.05 0.02 -0.02 -0.03 -0.03 4 1 0.02 0.03 -0.01 0.03 0.07 -0.01 0.13 0.03 -0.01 5 1 0.34 0.14 0.02 -0.24 -0.16 -0.02 0.03 0.13 0.01 6 6 0.10 -0.03 -0.01 0.04 -0.02 0.00 -0.03 0.08 0.00 7 1 -0.37 0.25 0.08 0.00 0.06 0.03 0.26 -0.29 -0.09 8 6 -0.01 -0.05 -0.02 -0.01 -0.08 -0.02 -0.01 -0.15 -0.03 9 1 -0.10 0.13 0.08 -0.24 0.19 0.09 0.02 0.05 0.03 10 1 0.02 -0.04 -0.02 0.02 0.18 0.04 0.08 0.66 0.15 11 1 0.06 0.49 0.11 0.04 0.35 0.09 0.03 0.23 0.05 12 6 -0.10 -0.02 0.00 -0.03 0.00 -0.01 0.03 0.05 0.03 13 1 0.25 0.14 0.00 0.23 0.14 -0.03 0.05 0.08 0.00 14 1 0.29 0.12 0.01 -0.01 0.06 0.00 -0.28 -0.22 -0.03 15 6 0.03 -0.01 0.01 -0.02 0.05 -0.01 0.01 -0.04 0.01 16 1 -0.14 0.13 0.05 0.22 -0.22 -0.08 0.00 0.13 0.05 17 1 0.09 -0.05 0.00 -0.04 0.08 0.06 -0.10 0.04 0.02 18 7 0.00 0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.02 0.00 25 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 26 1 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1371.3095 1398.7440 1436.0302 Red. masses -- 1.4636 1.3752 1.1443 Frc consts -- 1.6216 1.5852 1.3903 IR Inten -- 8.1255 6.9555 0.2866 Raman Activ -- 4.8259 6.8611 7.8354 Depolar (P) -- 0.7488 0.5918 0.7500 Depolar (U) -- 0.8564 0.7436 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.11 -0.01 0.02 0.01 0.00 0.00 2 1 -0.29 -0.04 0.05 0.77 -0.05 -0.07 -0.11 0.01 0.02 3 6 -0.03 0.02 0.00 0.07 0.03 0.02 -0.01 0.00 0.00 4 1 -0.18 -0.04 -0.01 -0.23 -0.06 -0.05 0.01 0.00 0.01 5 1 0.22 0.08 0.00 -0.21 -0.08 0.00 0.09 0.03 0.00 6 6 0.10 -0.06 -0.03 0.02 -0.03 -0.01 0.01 0.00 0.00 7 1 -0.36 0.19 0.05 -0.03 0.06 0.01 -0.03 0.01 0.00 8 6 -0.06 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.30 0.22 0.04 -0.15 0.09 0.05 0.01 0.00 0.00 10 1 0.07 0.02 0.00 -0.03 0.01 0.01 0.01 0.00 0.00 11 1 -0.08 -0.01 0.05 -0.03 0.00 0.04 0.00 0.01 -0.01 12 6 0.12 0.05 0.00 0.02 0.03 0.00 0.00 0.00 0.00 13 1 -0.39 -0.15 -0.04 -0.15 -0.05 0.00 0.00 0.00 -0.01 14 1 -0.43 -0.13 -0.02 -0.06 -0.04 -0.01 -0.03 0.00 0.00 15 6 -0.02 -0.03 0.00 0.06 -0.04 0.01 -0.01 0.00 0.00 16 1 0.16 -0.06 -0.02 -0.16 0.07 0.04 0.05 -0.04 -0.01 17 1 -0.19 0.08 0.01 -0.25 0.16 0.00 -0.01 0.01 0.00 18 7 0.00 -0.01 0.01 0.00 0.02 -0.06 0.00 -0.01 0.03 19 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.03 -0.01 0.07 20 1 -0.01 -0.01 0.04 0.00 0.02 -0.03 0.03 0.03 -0.44 21 1 0.00 -0.01 0.01 0.06 0.01 0.00 -0.15 0.20 -0.31 22 1 0.02 0.00 0.01 0.03 -0.03 0.03 -0.27 -0.02 -0.35 23 6 0.01 0.01 -0.01 -0.01 -0.03 0.03 -0.04 -0.04 0.03 24 1 -0.02 -0.06 0.04 0.05 0.10 -0.14 0.10 0.30 -0.21 25 1 -0.04 -0.04 0.00 0.09 0.08 0.00 0.31 0.22 -0.05 26 1 -0.02 -0.02 0.04 0.00 0.04 -0.11 0.25 0.11 -0.22 46 47 48 A A A Frequencies -- 1467.4129 1495.1072 1497.5819 Red. masses -- 1.1801 1.0865 1.0819 Frc consts -- 1.4972 1.4309 1.4296 IR Inten -- 0.0997 0.0102 3.8385 Raman Activ -- 4.0709 22.2574 8.2805 Depolar (P) -- 0.5970 0.7494 0.7362 Depolar (U) -- 0.7476 0.8568 0.8481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 2 1 0.15 -0.01 -0.02 0.01 0.06 0.01 0.04 0.00 -0.01 3 6 0.01 0.00 0.01 0.02 -0.04 0.02 0.00 0.03 -0.01 4 1 -0.03 0.00 -0.01 -0.07 0.20 -0.35 0.03 -0.13 0.21 5 1 0.01 0.01 0.01 -0.17 0.32 0.12 0.06 -0.22 -0.08 6 6 0.00 0.00 0.00 0.02 0.01 0.02 0.00 0.01 0.01 7 1 -0.01 0.02 0.00 -0.16 -0.16 0.00 -0.02 -0.07 -0.01 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 0.04 9 1 0.01 0.00 0.02 -0.06 -0.01 -0.23 -0.03 0.00 -0.07 10 1 -0.01 0.00 0.00 -0.04 -0.05 -0.01 0.50 -0.07 0.02 11 1 0.00 0.00 0.01 -0.01 -0.01 0.03 0.14 0.09 -0.48 12 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 13 1 0.02 0.00 0.01 0.04 -0.15 0.24 -0.02 0.02 -0.03 14 1 0.00 -0.01 0.00 0.13 -0.22 -0.09 0.01 0.04 0.02 15 6 0.01 0.00 0.00 -0.03 -0.02 -0.04 -0.01 -0.02 -0.02 16 1 0.00 0.01 0.01 0.27 0.34 0.03 0.12 0.21 0.03 17 1 -0.01 0.01 0.00 0.11 0.01 0.44 0.05 0.01 0.24 18 7 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 -0.02 0.08 0.00 0.00 0.00 0.00 -0.02 -0.01 20 1 0.06 0.10 -0.38 0.01 0.02 0.02 0.08 0.20 -0.07 21 1 -0.07 0.18 -0.27 0.04 0.01 -0.01 0.02 -0.08 0.12 22 1 -0.26 -0.01 -0.30 0.00 -0.02 -0.02 -0.17 0.17 0.04 23 6 0.05 0.04 -0.05 0.00 0.00 0.00 0.00 0.02 0.01 24 1 -0.09 -0.30 0.32 -0.01 -0.03 -0.02 -0.01 -0.05 -0.18 25 1 -0.39 -0.21 0.06 0.01 0.05 0.00 0.15 -0.13 -0.04 26 1 -0.23 -0.11 0.25 -0.04 0.02 -0.04 -0.08 -0.04 0.10 49 50 51 A A A Frequencies -- 1500.3996 1501.3828 1506.3594 Red. masses -- 1.0588 1.0941 1.0760 Frc consts -- 1.4043 1.4531 1.4386 IR Inten -- 1.4867 2.0933 12.9784 Raman Activ -- 35.4818 2.3974 2.7570 Depolar (P) -- 0.7500 0.7500 0.6557 Depolar (U) -- 0.8571 0.8571 0.7920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 1 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.00 -0.01 3 6 -0.01 0.00 0.00 0.01 -0.03 0.01 -0.01 0.03 -0.02 4 1 0.01 -0.03 0.05 -0.05 0.10 -0.20 0.05 -0.17 0.29 5 1 0.06 -0.03 -0.02 -0.07 0.20 0.07 0.12 -0.29 -0.11 6 6 0.00 -0.01 -0.01 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 7 1 0.05 0.10 0.01 0.26 0.34 0.02 0.21 0.28 0.02 8 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.03 0.01 0.11 0.11 0.00 0.42 0.07 0.02 0.34 10 1 -0.33 0.05 -0.01 -0.03 0.01 0.00 -0.07 0.01 0.00 11 1 -0.10 -0.06 0.32 -0.01 -0.03 0.03 -0.03 -0.01 0.07 12 6 0.00 0.02 -0.01 0.02 -0.04 0.02 -0.01 0.04 -0.01 13 1 0.04 -0.09 0.15 -0.08 0.20 -0.36 0.04 -0.17 0.28 14 1 0.05 -0.16 -0.06 -0.17 0.36 0.14 0.12 -0.29 -0.11 15 6 0.00 0.01 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.02 16 1 0.01 -0.02 -0.01 0.15 0.23 0.03 0.15 0.21 0.02 17 1 0.01 -0.01 -0.01 0.07 -0.01 0.27 0.04 0.01 0.25 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.11 0.26 -0.11 0.02 0.06 0.01 -0.01 -0.03 0.03 21 1 -0.01 -0.12 0.18 0.05 -0.01 0.02 0.02 0.01 -0.02 22 1 -0.24 0.26 0.08 -0.03 0.02 -0.01 0.04 -0.04 -0.01 23 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 24 1 -0.02 -0.06 -0.35 -0.01 -0.03 -0.04 0.01 0.03 0.20 25 1 0.29 -0.31 -0.10 0.04 0.00 -0.01 -0.17 0.21 0.06 26 1 -0.10 -0.10 0.25 -0.03 0.00 -0.01 0.05 0.07 -0.17 52 53 54 A A A Frequencies -- 1515.0635 1519.7820 1522.2354 Red. masses -- 1.0571 1.0671 1.0736 Frc consts -- 1.4297 1.4521 1.4658 IR Inten -- 14.7648 0.7644 4.1214 Raman Activ -- 6.7216 5.4084 1.7199 Depolar (P) -- 0.6899 0.6663 0.5757 Depolar (U) -- 0.8165 0.7998 0.7307 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 0.02 0.00 0.00 2 1 0.02 0.00 0.00 0.02 0.00 0.00 -0.08 0.01 0.01 3 6 0.00 0.01 0.00 0.01 -0.03 0.01 0.00 -0.03 0.01 4 1 0.01 -0.02 0.04 -0.04 0.12 -0.21 -0.03 0.11 -0.19 5 1 0.03 -0.03 -0.01 -0.09 0.21 0.08 -0.05 0.19 0.07 6 6 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 7 1 -0.11 -0.15 -0.01 0.11 0.16 0.01 0.10 0.16 0.01 8 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 9 1 -0.04 0.00 -0.18 0.04 0.00 0.19 0.04 0.00 0.18 10 1 -0.14 0.02 0.00 0.21 -0.03 0.01 0.20 -0.03 0.01 11 1 -0.03 -0.02 0.14 0.05 0.04 -0.20 0.05 0.04 -0.19 12 6 0.01 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.02 0.00 13 1 -0.03 0.08 -0.14 0.02 -0.09 0.15 0.03 -0.09 0.17 14 1 -0.06 0.14 0.05 0.05 -0.15 -0.06 0.08 -0.17 -0.06 15 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 0.02 16 1 0.01 0.03 0.00 -0.05 -0.11 -0.01 -0.16 -0.22 -0.02 17 1 -0.01 0.00 0.03 -0.04 0.01 -0.12 -0.05 -0.01 -0.27 18 7 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 19 6 0.01 -0.03 -0.02 0.03 0.00 -0.01 -0.02 -0.02 0.00 20 1 0.15 0.37 -0.10 -0.02 -0.10 -0.19 0.12 0.34 0.13 21 1 0.05 -0.19 0.27 -0.33 -0.12 0.17 0.35 -0.01 0.02 22 1 -0.30 0.33 0.12 -0.07 0.23 0.22 -0.14 0.01 -0.14 23 6 0.01 -0.03 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 0.02 24 1 0.02 0.08 0.30 0.07 0.28 0.21 -0.05 -0.20 -0.07 25 1 -0.25 0.28 0.09 -0.13 -0.16 0.01 0.03 0.24 0.02 26 1 0.13 0.10 -0.24 0.34 -0.06 0.15 -0.23 0.09 -0.22 55 56 57 A A A Frequencies -- 1533.7691 3065.2053 3074.0744 Red. masses -- 1.0479 1.0453 1.0479 Frc consts -- 1.4524 5.7865 5.8343 IR Inten -- 4.2782 44.8462 78.7300 Raman Activ -- 27.9139 22.7720 110.4439 Depolar (P) -- 0.7105 0.1764 0.0633 Depolar (U) -- 0.8308 0.3000 0.1191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.01 0.01 0.00 0.00 0.01 -0.05 0.01 -0.03 0.11 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.08 17 1 -0.01 0.01 0.03 0.02 0.03 -0.01 -0.03 -0.04 0.01 18 7 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 -0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.03 -0.04 20 1 0.09 0.28 0.28 0.14 -0.06 0.00 0.25 -0.11 -0.01 21 1 0.48 0.07 -0.07 -0.02 0.33 0.19 -0.03 0.69 0.41 22 1 -0.03 -0.17 -0.26 -0.07 -0.09 0.05 -0.14 -0.18 0.10 23 6 -0.02 0.00 -0.02 0.01 0.05 0.01 0.00 -0.03 0.00 24 1 0.11 0.37 0.13 -0.27 0.10 -0.01 0.10 -0.04 0.00 25 1 -0.08 -0.30 -0.01 0.07 -0.01 0.27 -0.03 0.00 -0.13 26 1 0.41 -0.09 0.24 0.05 -0.72 -0.35 -0.02 0.35 0.16 58 59 60 A A A Frequencies -- 3097.6263 3119.6523 3121.2928 Red. masses -- 1.0839 1.0594 1.0592 Frc consts -- 6.1277 6.0749 6.0797 IR Inten -- 11.8897 21.2256 32.3270 Raman Activ -- 48.0859 37.7597 46.5707 Depolar (P) -- 0.1920 0.6473 0.7338 Depolar (U) -- 0.3221 0.7859 0.8465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.09 -0.23 0.94 0.00 0.01 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.03 -0.07 -0.05 5 1 -0.01 0.02 -0.10 0.00 -0.01 0.02 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 -0.03 7 1 0.00 0.01 -0.06 0.00 0.02 -0.10 0.04 -0.11 0.52 8 6 0.00 0.00 0.00 -0.04 0.00 0.02 0.02 0.00 -0.01 9 1 -0.02 -0.03 0.01 -0.11 -0.16 0.04 0.28 0.43 -0.12 10 1 0.00 0.00 0.02 0.00 0.10 -0.42 0.00 -0.05 0.24 11 1 0.00 0.00 0.00 0.47 -0.10 0.15 -0.22 0.04 -0.07 12 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.01 -0.03 0.02 13 1 -0.01 0.03 0.02 -0.18 0.39 0.31 -0.11 0.24 0.19 14 1 0.00 0.02 -0.07 -0.02 0.12 -0.44 -0.03 0.12 -0.42 15 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 16 1 -0.01 0.02 -0.07 0.00 0.00 0.00 0.00 0.01 -0.02 17 1 0.02 0.03 -0.01 -0.05 -0.08 0.02 -0.04 -0.07 0.02 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 23 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 25 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 26 1 0.01 -0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3125.2545 3132.2447 3137.7955 Red. masses -- 1.0621 1.0604 1.0611 Frc consts -- 6.1121 6.1296 6.1557 IR Inten -- 52.5769 15.4928 22.8929 Raman Activ -- 149.7458 23.0623 194.2704 Depolar (P) -- 0.0667 0.6613 0.0333 Depolar (U) -- 0.1251 0.7961 0.0644 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 0.00 0.00 0.00 2 1 -0.01 0.02 -0.09 0.00 -0.01 0.03 0.00 -0.01 0.03 3 6 0.00 -0.01 0.00 -0.02 0.04 -0.03 -0.01 0.03 -0.01 4 1 -0.05 0.11 0.09 0.18 -0.37 -0.29 0.11 -0.24 -0.18 5 1 0.00 0.02 -0.08 0.04 -0.16 0.62 0.02 -0.09 0.36 6 6 0.02 0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.01 7 1 -0.03 0.09 -0.47 -0.01 0.03 -0.17 -0.01 0.03 -0.16 8 6 0.02 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.17 -0.27 0.07 0.02 0.04 -0.01 0.01 0.01 0.00 10 1 0.00 -0.13 0.57 0.00 0.00 0.03 0.00 -0.02 0.09 11 1 -0.28 0.06 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 13 1 -0.07 0.15 0.12 -0.01 0.02 0.02 0.01 -0.03 -0.02 14 1 -0.02 0.10 -0.33 0.01 -0.03 0.08 -0.01 0.06 -0.22 15 6 0.01 0.01 0.00 0.02 0.01 0.03 -0.03 -0.03 -0.04 16 1 0.00 0.01 -0.06 -0.02 0.09 -0.38 0.03 -0.13 0.56 17 1 -0.07 -0.11 0.03 -0.17 -0.26 0.07 0.30 0.45 -0.11 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.10 0.03 0.00 0.06 -0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.05 0.03 22 1 0.00 0.00 0.00 0.07 0.08 -0.05 0.00 -0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 1 -0.02 0.01 0.00 -0.05 0.02 0.00 0.09 -0.03 0.01 25 1 0.01 0.00 0.02 0.01 0.00 0.04 -0.03 0.01 -0.10 26 1 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 64 65 66 A A A Frequencies -- 3146.6696 3152.4538 3162.3998 Red. masses -- 1.0874 1.0881 1.1007 Frc consts -- 6.3435 6.3710 6.4855 IR Inten -- 35.5141 53.3800 38.1935 Raman Activ -- 62.4773 100.2855 177.9005 Depolar (P) -- 0.4174 0.3616 0.3117 Depolar (U) -- 0.5889 0.5312 0.4753 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 1 0.00 0.01 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 1 -0.01 0.03 0.02 0.03 -0.07 -0.05 -0.03 0.07 0.05 5 1 0.00 0.00 -0.01 0.00 -0.01 0.06 0.00 0.01 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 7 1 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 0.02 -0.14 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.04 9 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.18 0.27 -0.07 10 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.07 0.30 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.57 -0.11 0.17 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.05 13 1 -0.02 0.03 0.03 -0.01 0.02 0.01 0.18 -0.39 -0.29 14 1 0.00 -0.01 0.03 0.00 -0.01 0.03 -0.02 0.09 -0.28 15 6 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.01 0.00 16 1 -0.01 0.03 -0.12 0.00 0.02 -0.06 0.00 0.01 -0.03 17 1 -0.03 -0.04 0.01 -0.06 -0.09 0.02 -0.09 -0.14 0.03 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 -0.05 0.07 0.00 0.00 0.00 0.00 20 1 -0.08 0.03 0.00 0.77 -0.27 0.00 -0.01 0.00 0.00 21 1 0.00 0.04 0.02 0.00 -0.32 -0.20 0.00 0.00 0.00 22 1 0.02 0.02 -0.01 -0.24 -0.24 0.17 0.00 0.00 0.00 23 6 -0.04 0.05 0.05 0.00 0.00 0.01 0.00 0.00 0.00 24 1 0.67 -0.22 0.05 0.05 -0.02 0.00 0.02 -0.01 0.00 25 1 -0.16 0.05 -0.52 -0.02 0.00 -0.06 0.00 0.00 0.00 26 1 0.02 -0.36 -0.17 0.00 -0.02 -0.01 0.00 -0.01 -0.01 67 68 69 A A A Frequencies -- 3165.7351 3175.2989 3184.3157 Red. masses -- 1.1037 1.1055 1.1061 Frc consts -- 6.5169 6.5671 6.6084 IR Inten -- 53.5136 25.8240 14.3110 Raman Activ -- 34.1309 93.1472 44.8789 Depolar (P) -- 0.6437 0.6753 0.7352 Depolar (U) -- 0.7832 0.8062 0.8474 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 1 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 0.01 3 6 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 -0.02 -0.06 4 1 -0.08 0.18 0.13 0.12 -0.25 -0.18 -0.20 0.42 0.30 5 1 0.00 -0.01 0.02 -0.01 0.05 -0.16 0.04 -0.13 0.46 6 6 -0.02 -0.05 0.04 0.01 0.03 -0.03 0.00 0.01 -0.02 7 1 -0.04 0.07 -0.42 0.02 -0.05 0.31 0.02 -0.04 0.22 8 6 -0.01 0.00 -0.01 -0.03 0.02 -0.05 0.00 0.00 0.00 9 1 0.31 0.47 -0.11 -0.16 -0.24 0.06 -0.08 -0.12 0.03 10 1 0.00 -0.02 0.09 -0.01 -0.11 0.48 0.00 -0.01 0.05 11 1 0.13 -0.02 0.04 0.41 -0.08 0.12 0.03 -0.01 0.01 12 6 0.01 -0.02 -0.05 0.01 -0.01 -0.03 0.00 0.00 0.01 13 1 -0.16 0.34 0.25 -0.08 0.18 0.13 0.02 -0.05 -0.04 14 1 0.03 -0.11 0.37 0.02 -0.08 0.26 -0.01 0.03 -0.11 15 6 -0.01 -0.02 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.04 16 1 0.00 0.01 -0.04 -0.01 0.03 -0.16 -0.03 0.08 -0.38 17 1 0.12 0.18 -0.04 0.14 0.22 -0.04 0.22 0.33 -0.07 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 20 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.12 -0.04 0.00 21 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 -0.02 -0.03 0.02 0.08 0.09 -0.06 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 24 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.09 0.03 0.00 25 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 -0.08 26 1 0.00 0.02 0.01 0.00 0.02 0.01 0.00 0.02 0.01 70 71 72 A A A Frequencies -- 3186.5239 3189.5825 3200.9117 Red. masses -- 1.1047 1.1049 1.1016 Frc consts -- 6.6092 6.6225 6.6502 IR Inten -- 14.7412 112.8076 44.7450 Raman Activ -- 76.4206 12.9954 57.7885 Depolar (P) -- 0.7207 0.5881 0.7468 Depolar (U) -- 0.8377 0.7406 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.01 -0.03 0.12 0.00 0.01 -0.04 3 6 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.00 0.00 0.03 4 1 -0.02 0.04 0.03 -0.11 0.23 0.17 0.06 -0.12 -0.08 5 1 0.00 -0.01 0.05 0.02 -0.09 0.30 -0.02 0.06 -0.22 6 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 7 1 0.00 -0.01 0.06 0.02 -0.03 0.20 -0.01 0.01 -0.07 8 6 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 9 1 -0.02 -0.03 0.01 -0.06 -0.10 0.02 0.02 0.03 -0.01 10 1 0.00 -0.02 0.08 -0.01 -0.04 0.19 0.00 0.01 -0.04 11 1 0.06 -0.01 0.02 0.12 -0.02 0.04 -0.02 0.00 -0.01 12 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 13 1 -0.02 0.05 0.04 -0.05 0.10 0.07 0.01 -0.01 -0.01 14 1 0.01 -0.03 0.11 0.02 -0.07 0.23 0.00 0.01 -0.03 15 6 0.01 0.02 -0.02 0.02 0.04 -0.04 0.00 -0.01 0.01 16 1 0.02 -0.05 0.24 0.04 -0.10 0.46 -0.01 0.01 -0.08 17 1 -0.13 -0.20 0.04 -0.22 -0.33 0.07 0.04 0.06 -0.01 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 -0.02 -0.01 0.01 -0.07 -0.04 0.03 20 1 0.03 -0.01 0.00 0.10 -0.04 0.00 0.39 -0.16 0.00 21 1 0.00 0.02 0.01 -0.01 0.04 0.03 -0.02 0.08 0.05 22 1 0.06 0.07 -0.05 0.12 0.13 -0.09 0.49 0.57 -0.37 23 6 0.06 -0.01 0.06 -0.03 0.01 -0.02 0.00 0.00 0.00 24 1 -0.53 0.19 -0.02 0.24 -0.09 0.01 0.03 -0.01 0.00 25 1 -0.19 0.04 -0.68 0.08 -0.02 0.29 0.01 0.00 0.02 26 1 0.02 -0.06 -0.01 -0.01 0.00 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 127.13610 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 622.030841774.653741972.34773 X 0.99995 0.00875 0.00382 Y -0.00864 0.99956 -0.02838 Z -0.00407 0.02835 0.99959 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13924 0.04881 0.04391 Rotational constants (GHZ): 2.90137 1.01695 0.91502 2 imaginary frequencies ignored. Zero-point vibrational energy 641057.8 (Joules/Mol) 153.21649 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.38 177.51 246.26 309.75 373.03 (Kelvin) 440.55 487.91 586.40 627.07 647.35 669.58 773.18 1088.94 1089.34 1173.39 1206.51 1263.33 1273.56 1308.73 1386.24 1457.61 1470.84 1496.69 1508.33 1525.27 1552.57 1565.18 1617.89 1670.97 1708.22 1730.56 1820.50 1834.02 1839.05 1842.88 1897.01 1939.04 1950.67 1960.68 1966.75 1973.01 2012.48 2066.12 2111.28 2151.12 2154.68 2158.74 2160.15 2167.31 2179.84 2186.62 2190.15 2206.75 4410.14 4422.90 4456.79 4488.48 4490.84 4496.54 4506.60 4514.58 4527.35 4535.67 4549.98 4554.78 4568.54 4581.51 4584.69 4589.09 4605.39 Zero-point correction= 0.244166 (Hartree/Particle) Thermal correction to Energy= 0.253146 Thermal correction to Enthalpy= 0.254090 Thermal correction to Gibbs Free Energy= 0.210561 Sum of electronic and zero-point Energies= -369.590632 Sum of electronic and thermal Energies= -369.581652 Sum of electronic and thermal Enthalpies= -369.580707 Sum of electronic and thermal Free Energies= -369.624236 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.851 35.392 91.614 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.434 Rotational 0.889 2.981 29.167 Vibrational 157.074 29.430 22.014 Vibration 1 0.600 1.962 3.852 Vibration 2 0.610 1.930 3.047 Vibration 3 0.626 1.878 2.423 Vibration 4 0.645 1.818 1.998 Vibration 5 0.668 1.747 1.667 Vibration 6 0.697 1.662 1.383 Vibration 7 0.719 1.597 1.216 Vibration 8 0.772 1.454 0.935 Vibration 9 0.796 1.392 0.840 Vibration 10 0.809 1.361 0.796 Vibration 11 0.823 1.327 0.751 Vibration 12 0.892 1.167 0.571 Q Log10(Q) Ln(Q) Total Bot 0.140838D-96 -96.851279 -223.008312 Total V=0 0.286455D+16 15.457057 35.591189 Vib (Bot) 0.473218-110 -110.324939 -254.032560 Vib (Bot) 1 0.252378D+01 0.402051 0.925757 Vib (Bot) 2 0.165509D+01 0.218822 0.503857 Vib (Bot) 3 0.117698D+01 0.070771 0.162956 Vib (Bot) 4 0.920575D+00 -0.035941 -0.082757 Vib (Bot) 5 0.749427D+00 -0.125271 -0.288446 Vib (Bot) 6 0.618904D+00 -0.208377 -0.479805 Vib (Bot) 7 0.547859D+00 -0.261331 -0.601738 Vib (Bot) 8 0.434876D+00 -0.361634 -0.832693 Vib (Bot) 9 0.397954D+00 -0.400167 -0.921419 Vib (Bot) 10 0.381163D+00 -0.418889 -0.964527 Vib (Bot) 11 0.363846D+00 -0.439082 -1.011025 Vib (Bot) 12 0.295555D+00 -0.529362 -1.218901 Vib (V=0) 0.962493D+02 1.983398 4.566942 Vib (V=0) 1 0.307283D+01 0.487539 1.122599 Vib (V=0) 2 0.222897D+01 0.348104 0.801539 Vib (V=0) 3 0.177879D+01 0.250124 0.575931 Vib (V=0) 4 0.154760D+01 0.189658 0.436703 Vib (V=0) 5 0.140091D+01 0.146411 0.337123 Vib (V=0) 6 0.129564D+01 0.112484 0.259004 Vib (V=0) 7 0.124172D+01 0.094024 0.216498 Vib (V=0) 8 0.116266D+01 0.065453 0.150710 Vib (V=0) 9 0.113904D+01 0.056538 0.130182 Vib (V=0) 10 0.112872D+01 0.052585 0.121082 Vib (V=0) 11 0.111837D+01 0.048586 0.111874 Vib (V=0) 12 0.108082D+01 0.033754 0.077721 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.563454D+08 7.750858 17.847011 Rotational 0.528203D+06 5.722801 13.177236 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249727 -0.005861932 -0.014675495 2 1 -0.000172427 -0.000684611 0.004732262 3 6 -0.006369229 0.007533873 0.011865838 4 1 0.001643732 -0.005584753 0.000929234 5 1 0.000573503 -0.000311828 -0.007378362 6 6 -0.009127559 0.001249880 -0.010805621 7 1 0.000730828 -0.000303755 0.006999911 8 6 -0.005297054 -0.008504359 0.009514292 9 1 0.006284424 -0.000130621 -0.000583044 10 1 0.000850617 0.001129128 -0.007004723 11 1 0.003096186 0.005452061 0.001323169 12 6 0.005516157 -0.006880640 -0.009882584 13 1 -0.003088254 0.005509462 -0.000762776 14 1 -0.000802637 0.000681606 0.007012388 15 6 0.009850389 -0.001799326 0.011343415 16 1 -0.000430724 -0.000117463 -0.007235723 17 1 -0.006744701 -0.000260305 0.000794493 18 7 -0.009443018 0.006022783 -0.001208620 19 6 0.004590872 0.000371999 0.017982989 20 1 -0.001000821 -0.004335004 -0.000668616 21 1 -0.005281750 0.004377020 -0.002812767 22 1 0.003818955 0.000454295 -0.002116423 23 6 0.016691097 0.001668691 -0.009579042 24 1 -0.001390399 -0.004258078 -0.000905124 25 1 0.001290567 0.000018230 0.004428324 26 1 -0.006038481 0.004563647 -0.001307394 ------------------------------------------------------------------- Cartesian Forces: Max 0.017982989 RMS 0.006000785 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000250( 1) -0.005862( 27) -0.014675( 53) 2 H -0.000172( 2) -0.000685( 28) 0.004732( 54) 3 C -0.006369( 3) 0.007534( 29) 0.011866( 55) 4 H 0.001644( 4) -0.005585( 30) 0.000929( 56) 5 H 0.000574( 5) -0.000312( 31) -0.007378( 57) 6 C -0.009128( 6) 0.001250( 32) -0.010806( 58) 7 H 0.000731( 7) -0.000304( 33) 0.007000( 59) 8 C -0.005297( 8) -0.008504( 34) 0.009514( 60) 9 H 0.006284( 9) -0.000131( 35) -0.000583( 61) 10 H 0.000851( 10) 0.001129( 36) -0.007005( 62) 11 H 0.003096( 11) 0.005452( 37) 0.001323( 63) 12 C 0.005516( 12) -0.006881( 38) -0.009883( 64) 13 H -0.003088( 13) 0.005509( 39) -0.000763( 65) 14 H -0.000803( 14) 0.000682( 40) 0.007012( 66) 15 C 0.009850( 15) -0.001799( 41) 0.011343( 67) 16 H -0.000431( 16) -0.000117( 42) -0.007236( 68) 17 H -0.006745( 17) -0.000260( 43) 0.000794( 69) 18 N -0.009443( 18) 0.006023( 44) -0.001209( 70) 19 C 0.004591( 19) 0.000372( 45) 0.017983( 71) 20 H -0.001001( 20) -0.004335( 46) -0.000669( 72) 21 H -0.005282( 21) 0.004377( 47) -0.002813( 73) 22 H 0.003819( 22) 0.000454( 48) -0.002116( 74) 23 C 0.016691( 23) 0.001669( 49) -0.009579( 75) 24 H -0.001390( 24) -0.004258( 50) -0.000905( 76) 25 H 0.001291( 25) 0.000018( 51) 0.004428( 77) 26 H -0.006038( 26) 0.004564( 52) -0.001307( 78) ------------------------------------------------------------------------ Internal Forces: Max 0.017982989 RMS 0.006000785 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 --- -0.00087 -0.00042 0.00063 0.00127 0.00190 Eigenvalues --- 0.00446 0.00483 0.00776 0.01017 0.01329 Eigenvalues --- 0.01643 0.01854 0.02291 0.03217 0.04120 Eigenvalues --- 0.04128 0.04276 0.04596 0.04658 0.04867 Eigenvalues --- 0.05377 0.06007 0.06066 0.06440 0.06507 Eigenvalues --- 0.06569 0.06871 0.07075 0.07938 0.08603 Eigenvalues --- 0.08743 0.10076 0.10643 0.11057 0.11521 Eigenvalues --- 0.11799 0.12740 0.14718 0.15355 0.16361 Eigenvalues --- 0.17381 0.17469 0.18655 0.20178 0.21457 Eigenvalues --- 0.21719 0.25761 0.28563 0.36256 0.39561 Eigenvalues --- 0.41229 0.49092 0.49795 0.58287 0.60865 Eigenvalues --- 0.63001 0.66355 0.68849 0.72299 0.75749 Eigenvalues --- 0.77473 0.78427 0.80927 0.81337 0.84021 Eigenvalues --- 0.85510 0.87024 0.88970 0.91280 0.91947 Eigenvalues --- 0.93175 0.99296 Eigenvalue 1 out of range, new value = 0.000865 Eigenvector: 1 X1 0.01018 Y1 -0.00347 Z1 -0.00508 X2 0.06221 Y2 -0.01549 Z2 -0.00396 X3 -0.00902 Y3 0.01673 Z3 -0.07090 X4 0.01387 Y4 0.00294 Z4 -0.13478 X5 -0.06006 Y5 0.07379 Z5 -0.07419 X6 0.00572 Y6 -0.00134 Z6 -0.04809 X7 0.05181 Y7 -0.04531 Z7 -0.05055 X8 -0.01726 Y8 0.01246 Z8 0.02700 X9 -0.00842 Y9 0.01786 Z9 -0.09122 X10 -0.04990 Y10 0.06065 Z10 0.02890 X11 -0.00955 Y11 -0.00390 Z11 0.05019 X12 -0.00630 Y12 -0.01126 Z12 0.06950 X13 -0.02356 Y13 0.00070 Z13 0.12086 X14 0.02814 Y14 -0.05594 Z14 0.07288 X15 -0.01512 Y15 0.00329 Z15 0.04734 X16 -0.04945 Y16 0.03966 Z16 0.04810 X17 -0.00524 Y17 -0.01473 Z17 0.08100 X18 -0.00060 Y18 -0.00372 Z18 0.01890 X19 0.06965 Y19 -0.06158 Z19 0.01280 X20 -0.26049 Y20 0.02530 Z20 0.10150 X21 0.32508 Y21 0.16129 Z21 -0.12395 X22 0.17874 Y22 -0.43319 Z22 0.06343 X23 -0.04669 Y23 0.04760 Z23 -0.03508 X24 0.12629 Y24 -0.07536 Z24 0.23264 X25 -0.16849 Y25 0.40572 Z25 -0.02788 X26 -0.12779 Y26 -0.14008 Z26 -0.33680 Eigenvalue 2 out of range, new value = 0.000424 Eigenvector: 1 X1 0.01281 Y1 -0.01847 Z1 0.00328 X2 0.00534 Y2 -0.01326 Z2 0.00344 X3 0.01218 Y3 0.00542 Z3 0.00508 X4 0.03451 Y4 0.02007 Z4 0.01223 X5 0.01001 Y5 -0.00058 Z5 0.00525 X6 -0.01205 Y6 0.02504 Z6 -0.00274 X7 -0.01083 Y7 0.03240 Z7 -0.00248 X8 -0.03340 Y8 0.01224 Z8 -0.00759 X9 -0.01232 Y9 0.04332 Z9 -0.00303 X10 -0.03797 Y10 0.00911 Z10 -0.00832 X11 -0.04754 Y11 0.02279 Z11 -0.01250 X12 -0.03201 Y12 -0.01310 Z12 -0.00692 X13 -0.05101 Y13 -0.02592 Z13 -0.01325 X14 -0.03606 Y14 -0.01042 Z14 -0.00741 X15 0.00007 Y15 -0.02763 Z15 -0.01022 X16 0.02450 Y16 -0.02655 Z16 -0.00931 X17 -0.00655 Y17 -0.04162 Z17 -0.03510 X18 0.01040 Y18 -0.02097 Z18 0.00086 X19 0.02562 Y19 -0.00627 Z19 -0.00427 X20 -0.34151 Y20 0.09899 Z20 0.05419 X21 0.30314 Y21 0.26022 Z21 -0.10276 X22 0.13120 Y22 -0.38963 Z22 0.03500 X23 0.01230 Y23 0.02050 Z23 0.02216 X24 -0.23187 Y24 0.17319 Z24 -0.25988 X25 0.12291 Y25 -0.36484 Z25 0.01926 X26 0.15199 Y26 0.27379 Z26 0.32538 Quadratic step=4.803D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.007D-04. Angle between NR and scaled steps= 18.73 degrees. Angle between quadratic step and forces= 72.02 degrees. Linear search not attempted -- first point. TrRot= -0.002262 0.004209 -0.000686 1.432874 -0.000449 -1.433710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.14879 0.00025 0.00000 -0.01738 -0.02025 -0.16904 Y1 -0.68819 -0.00586 0.00000 0.00585 0.00992 -0.67828 Z1 0.64295 -0.01468 0.00000 -0.02051 -0.02151 0.62144 X2 -0.18494 -0.00017 0.00000 -0.00994 -0.01294 -0.19788 Y2 -0.66100 -0.00068 0.00000 -0.02143 -0.01826 -0.67926 Z2 2.70545 0.00473 0.00000 -0.00370 -0.00471 2.70075 X3 2.66682 -0.00637 0.00000 -0.03132 -0.03413 2.63270 Y3 -0.66128 0.00753 0.00000 -0.00285 -0.00077 -0.66205 Z3 -0.16952 0.01187 0.00000 0.00915 0.00833 -0.16120 X4 3.58215 0.00164 0.00000 -0.04961 -0.05391 3.52824 Y4 -2.36530 -0.00558 0.00000 -0.03573 -0.03470 -2.40001 Z4 0.52343 0.00093 0.00000 0.00112 -0.00042 0.52301 X5 2.80833 0.00057 0.00000 -0.01385 -0.01655 2.79178 Y5 -0.66757 -0.00031 0.00000 -0.01540 -0.01254 -0.68010 Z5 -2.21850 -0.00738 0.00000 -0.01234 -0.01316 -2.23166 X6 4.02478 -0.00913 0.00000 -0.01795 -0.01886 4.00593 Y6 1.70190 0.00125 0.00000 -0.01528 -0.01481 1.68709 Z6 0.87279 -0.01081 0.00000 -0.01642 -0.01611 0.85668 X7 4.05256 0.00073 0.00000 -0.00356 -0.00466 4.04790 Y7 1.62102 -0.00030 0.00000 -0.00971 -0.01019 1.61083 Z7 2.92759 0.00700 0.00000 0.00540 0.00568 2.93326 X8 2.68969 -0.00530 0.00000 0.00196 0.00315 2.69284 Y8 4.15141 -0.00850 0.00000 -0.01648 -0.01453 4.13688 Z8 0.02060 0.00951 0.00000 -0.00233 -0.00101 0.01959 X9 5.97855 0.00628 0.00000 0.00558 0.00471 5.98326 Y9 1.71552 -0.00013 0.00000 -0.03626 -0.03715 1.67837 Z9 0.23228 -0.00058 0.00000 -0.00089 -0.00046 0.23182 X10 2.85640 0.00085 0.00000 -0.00632 -0.00484 2.85156 Y10 4.34190 0.00113 0.00000 -0.01956 -0.01682 4.32508 Z10 -2.02033 -0.00700 0.00000 -0.02539 -0.02398 -2.04431 X11 3.61338 0.00310 0.00000 0.03678 0.03930 3.65268 Y11 5.78091 0.00545 0.00000 0.00256 0.00335 5.78426 Z11 0.86850 0.00132 0.00000 -0.03414 -0.03203 0.83647 X12 -0.13260 0.00552 0.00000 0.01844 0.01958 -0.11302 Y12 4.12283 -0.00688 0.00000 0.00657 0.01053 4.13336 Z12 0.75713 -0.00988 0.00000 0.00428 0.00543 0.76256 X13 -1.05473 -0.00309 0.00000 0.00839 0.01102 -1.04372 Y13 5.81704 0.00551 0.00000 0.03271 0.03775 5.85479 Z13 0.04451 -0.00076 0.00000 0.02930 0.03115 0.07566 X14 -0.30222 -0.00080 0.00000 0.03369 0.03474 -0.26748 Y14 4.14792 0.00068 0.00000 0.02026 0.02343 4.17135 Z14 2.80670 0.00701 0.00000 0.02730 0.02846 2.83516 X15 -1.48051 0.00985 0.00000 -0.00229 -0.00306 -1.48357 Y15 1.75789 -0.00180 0.00000 0.01710 0.02266 1.78055 Z15 -0.29405 0.01134 0.00000 0.03974 0.03975 -0.25430 X16 -1.45043 -0.00043 0.00000 -0.05479 -0.05537 -1.50580 Y16 1.82436 -0.00012 0.00000 0.01955 0.02605 1.85041 Z16 -2.34671 -0.00724 0.00000 0.01647 0.01651 -2.33020 X17 -3.44697 -0.00674 0.00000 -0.01631 -0.01710 -3.46407 Y17 1.76735 -0.00026 0.00000 0.01891 0.02585 1.79320 Z17 0.30005 0.00079 0.00000 0.06012 0.06001 0.36006 X18 -1.37211 -0.00944 0.00000 -0.04187 -0.04668 -1.41879 Y18 -3.12775 0.00602 0.00000 0.06843 0.07387 -3.05388 Z18 -0.09304 -0.00121 0.00000 -0.01891 -0.02105 -0.11408 X19 -1.88874 0.00459 0.00000 0.02632 0.02140 -1.86734 Y19 -3.38248 0.00037 0.00000 -0.00574 0.00128 -3.38120 Z19 -2.83661 0.01798 0.00000 0.03101 0.02871 -2.80790 X20 -2.49295 -0.00100 0.00000 0.10523 0.09869 -2.39426 Y20 -5.31301 -0.00434 0.00000 -0.04866 -0.04104 -5.35405 Z20 -3.21304 -0.00067 0.00000 0.04478 0.04156 -3.17148 X21 -3.36463 -0.00528 0.00000 -0.02809 -0.03196 -3.39659 Y21 -2.10981 0.00438 0.00000 -0.07468 -0.06604 -2.17585 Z21 -3.51924 -0.00281 0.00000 -0.05755 -0.05942 -3.57866 X22 -0.17594 0.00382 0.00000 0.03625 0.03172 -0.14422 Y22 -3.02977 0.00045 0.00000 0.03128 0.03733 -2.99244 Z22 -3.91362 -0.00212 0.00000 0.03476 0.03273 -3.88088 X23 -3.71270 0.01669 0.00000 0.03023 0.02488 -3.68783 Y23 -3.61300 0.00167 0.00000 0.01007 0.01676 -3.59623 Z23 1.37174 -0.00958 0.00000 -0.03531 -0.03782 1.33391 X24 -4.38646 -0.00139 0.00000 0.09146 0.08451 -4.30196 Y24 -5.50932 -0.00426 0.00000 -0.03700 -0.02962 -5.53894 Z24 0.94324 -0.00091 0.00000 0.00549 0.00207 0.94531 X25 -3.29496 0.00129 0.00000 0.02096 0.01560 -3.27936 Y25 -3.51533 0.00002 0.00000 0.05445 0.05990 -3.45543 Z25 3.38292 0.00443 0.00000 -0.02115 -0.02358 3.35934 X26 -5.24006 -0.00604 0.00000 -0.06471 -0.06899 -5.30905 Y26 -2.28516 0.00456 0.00000 -0.06044 -0.05220 -2.33736 Z26 0.95790 -0.00131 0.00000 -0.04307 -0.04513 0.91277 Item Value Threshold Converged? Maximum Force 0.017983 0.000450 NO RMS Force 0.006001 0.000300 NO Maximum Displacement 0.098686 0.001800 NO RMS Displacement 0.033774 0.001200 NO Predicted change in Energy=-2.487964D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C8H17N1|PCUSER|17-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||N,N-Dimethylcyclohexylamine||0,1 |C,-0.0787356795,-0.364176191,0.34023452|H,-0.0978684426,-0.3497861694 ,1.4316648265|C,1.4112217351,-0.349932618,-0.0897085573|H,1.8955920859 ,-1.2516641687,0.2769870778|H,1.4861036464,-0.3532615672,-1.1739792804 |C,2.1298239156,0.9006047178,0.4618597646|H,2.1445236131,0.8578093578, 1.5492121001|C,1.4233202859,2.1968316962,0.0109030186|H,3.1637136861,0 .9078146149,0.1229185258|H,1.5115433856,2.2976360251,-1.069114087|H,1. 9121185466,3.0591266085,0.4595902284|C,-0.0701683686,2.1817097594,0.40 06575962|H,-0.5581405834,3.0782439638,0.0235526861|H,-0.1599282549,2.1 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 2 hours 52 minutes 34.0 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 23:43:36 2010.