Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\exomo.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity pop=full gfprint -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.75561 0.69573 -0.97148 C -1.19036 1.36398 0.07957 C -1.19249 -1.36408 0.0777 C 0.75597 -0.69395 -0.97314 H 0.50146 1.34397 -1.79295 H 0.50019 -1.341 -1.79495 C -2.10999 0.70467 -0.72256 H -2.65269 1.24633 -1.49375 C -2.11067 -0.70221 -0.7237 H -2.65392 -1.24205 -1.49581 H -1.08829 -2.44354 -0.01461 H -1.08557 2.44359 -0.01039 C -0.78755 -0.78023 1.41554 H -1.50084 -1.14368 2.16697 H 0.18567 -1.18553 1.71094 C -0.78718 0.77746 1.41689 H -1.50126 1.13996 2.16801 H 0.18588 1.18174 1.71413 O 1.81295 -1.14804 -0.1881 O 1.81327 1.14791 -0.18575 C 2.40238 -0.00071 0.41731 H 2.1994 -0.00188 1.49741 H 3.48599 -0.00075 0.23902 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755607 0.695734 -0.971479 2 6 0 -1.190361 1.363976 0.079565 3 6 0 -1.192491 -1.364082 0.077704 4 6 0 0.755966 -0.693948 -0.973142 5 1 0 0.501464 1.343965 -1.792949 6 1 0 0.500185 -1.340995 -1.794954 7 6 0 -2.109985 0.704666 -0.722561 8 1 0 -2.652692 1.246330 -1.493746 9 6 0 -2.110668 -0.702214 -0.723704 10 1 0 -2.653916 -1.242054 -1.495808 11 1 0 -1.088292 -2.443539 -0.014606 12 1 0 -1.085570 2.443585 -0.010388 13 6 0 -0.787554 -0.780228 1.415536 14 1 0 -1.500842 -1.143675 2.166970 15 1 0 0.185672 -1.185531 1.710944 16 6 0 -0.787183 0.777463 1.416894 17 1 0 -1.501256 1.139963 2.168009 18 1 0 0.185881 1.181736 1.714132 19 8 0 1.812948 -1.148041 -0.188095 20 8 0 1.813266 1.147905 -0.185745 21 6 0 2.402378 -0.000712 0.417305 22 1 0 2.199400 -0.001877 1.497406 23 1 0 3.485992 -0.000750 0.239015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310418 0.000000 3 C 3.023030 2.728059 0.000000 4 C 1.389683 3.021826 2.312972 0.000000 5 H 1.076850 2.523684 3.701668 2.211322 0.000000 6 H 2.211700 3.699816 2.524388 1.076786 2.684961 7 C 2.876397 1.387013 2.400404 3.198842 2.893804 8 H 3.491765 2.151176 3.378741 3.956597 3.169819 9 C 3.198622 2.400281 1.386857 2.877478 3.486168 10 H 3.956613 3.378637 2.150952 3.492978 4.090502 11 H 3.764386 3.810047 1.088396 2.716827 4.476049 12 H 2.714519 1.088406 3.810186 3.763278 2.627806 13 C 3.202757 2.558258 1.514812 2.845291 4.058096 14 H 4.280753 3.277495 2.123368 3.893037 5.087095 15 H 3.325564 3.324883 2.144455 2.787688 4.333052 16 C 2.844505 1.514925 2.558109 3.202910 3.504943 17 H 3.891935 2.123308 3.276424 4.280784 4.443162 18 H 2.788062 2.144543 3.325507 3.326354 3.524986 19 O 2.265208 3.924505 3.024894 1.392735 3.241241 20 O 1.393011 3.023053 3.926074 2.265017 2.083835 21 C 2.263982 3.858007 3.859688 2.263756 3.210429 22 H 2.943908 3.919988 3.921235 2.943819 3.939634 23 H 3.066820 4.874031 4.875746 3.066413 3.852862 6 7 8 9 10 6 H 0.000000 7 C 3.485361 0.000000 8 H 4.089696 1.087500 0.000000 9 C 2.893470 1.406881 2.164158 0.000000 10 H 3.169800 2.164137 2.488385 1.087516 0.000000 11 H 2.628403 3.384708 4.272041 2.140160 2.467530 12 H 4.474633 2.140200 2.467720 3.384627 4.272016 13 C 3.504280 2.919793 4.006195 2.516558 3.488913 14 H 4.442959 3.483792 4.521031 2.987101 3.841250 15 H 3.523409 3.842503 4.923444 3.381462 4.283657 16 C 4.057234 2.516421 3.488809 2.919455 4.005867 17 H 5.085862 2.985872 3.839996 3.482385 4.519534 18 H 4.333202 3.381726 4.283941 3.842714 4.923710 19 O 2.083884 4.371222 5.232559 3.985022 4.655301 20 O 3.241660 3.984536 4.654604 4.371453 5.232961 21 C 3.210730 4.707257 5.546257 4.707610 5.546805 22 H 3.939569 4.898801 5.835050 4.899029 5.835413 23 H 3.853353 5.721643 6.499316 5.722017 6.499917 11 12 13 14 15 11 H 0.000000 12 H 4.887127 0.000000 13 C 2.214126 3.537661 0.000000 14 H 2.572765 4.216844 1.097965 0.000000 15 H 2.486582 4.213018 1.094854 1.747582 0.000000 16 C 3.537614 2.214076 1.557692 2.182360 2.210488 17 H 4.216140 2.572477 2.182366 2.283638 2.909047 18 H 4.213629 2.486528 2.210438 2.908201 2.367269 19 O 3.182076 4.618740 3.077260 4.065409 2.501156 20 O 4.620259 3.180061 3.611933 4.665825 3.419271 21 C 4.282374 4.280571 3.432168 4.427507 2.826850 22 H 4.365411 4.364030 3.087787 3.929861 2.345578 23 H 5.191880 5.190005 4.500554 5.467340 3.802945 16 17 18 19 20 16 C 0.000000 17 H 1.097944 0.000000 18 H 1.094824 1.747621 0.000000 19 O 3.611681 4.665848 3.419602 0.000000 20 O 3.077014 4.065252 2.501811 2.295947 0.000000 21 C 3.431914 4.427693 2.827154 1.424886 1.424796 22 H 3.087642 3.930440 2.345670 2.074597 2.074631 23 H 4.500338 5.467622 3.803285 2.073108 2.073124 21 22 23 21 C 0.000000 22 H 1.099008 0.000000 23 H 1.098183 1.799686 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 0.755607 0.695734 -0.971479 2 6 0 -1.190361 1.363976 0.079565 3 6 0 -1.192491 -1.364082 0.077704 4 6 0 0.755966 -0.693948 -0.973142 5 1 0 0.501464 1.343965 -1.792949 6 1 0 0.500185 -1.340995 -1.794954 7 6 0 -2.109985 0.704666 -0.722561 8 1 0 -2.652692 1.246330 -1.493746 9 6 0 -2.110668 -0.702214 -0.723704 10 1 0 -2.653916 -1.242054 -1.495808 11 1 0 -1.088292 -2.443539 -0.014606 12 1 0 -1.085570 2.443585 -0.010388 13 6 0 -0.787554 -0.780228 1.415536 14 1 0 -1.500842 -1.143675 2.166970 15 1 0 0.185672 -1.185531 1.710944 16 6 0 -0.787183 0.777463 1.416894 17 1 0 -1.501256 1.139963 2.168009 18 1 0 0.185881 1.181736 1.714132 19 8 0 1.812948 -1.148041 -0.188095 20 8 0 1.813266 1.147905 -0.185745 21 6 0 2.402378 -0.000712 0.417305 22 1 0 2.199400 -0.001877 1.497406 23 1 0 3.485992 -0.000750 0.239015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116353 1.0146943 0.9502518 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.427890382001 1.314746826092 -1.835829553440 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.427890382001 1.314746826092 -1.835829553440 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.427890382001 1.314746826092 -1.835829553440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.427890382001 1.314746826092 -1.835829553440 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.249456294001 2.577540926801 0.150355760172 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.249456294001 2.577540926801 0.150355760172 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.249456294001 2.577540926801 0.150355760172 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.249456294001 2.577540926801 0.150355760172 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.253481032456 -2.577741568122 0.146838979839 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.253481032456 -2.577741568122 0.146838979839 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.253481032456 -2.577741568122 0.146838979839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.253481032456 -2.577741568122 0.146838979839 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.428568986343 -1.311371565659 -1.838972167999 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.428568986343 -1.311371565659 -1.838972167999 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.428568986343 -1.311371565659 -1.838972167999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.428568986343 -1.311371565659 -1.838972167999 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.947629623542 2.539725851705 -3.388182879822 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.947629623542 2.539725851705 -3.388182879822 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.945213036052 -2.534113226225 -3.391971780718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.945213036052 -2.534113226225 -3.391971780718 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -3.987293707826 1.331625462635 -1.365442703895 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -3.987293707826 1.331625462635 -1.365442703895 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -3.987293707826 1.331625462635 -1.365442703895 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -3.987293707826 1.331625462635 -1.365442703895 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -5.012861383320 2.355222003439 -2.822771151684 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -5.012861383320 2.355222003439 -2.822771151684 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -3.988584195729 -1.326992439294 -1.367602660865 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 -3.988584195729 -1.326992439294 -1.367602660865 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 -3.988584195729 -1.326992439294 -1.367602660865 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -3.988584195729 -1.326992439294 -1.367602660865 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.015174063126 -2.347142270185 -2.826667766970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.015174063126 -2.347142270185 -2.826667766970 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.056573309483 -4.617619655902 -0.027601639488 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.056573309483 -4.617619655902 -0.027601639488 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.051430152484 4.617706281928 -0.019630774659 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.051430152484 4.617706281928 -0.019630774659 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.488261082327 -1.474417350393 2.674975071650 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 C13 Shell 38 SP 3 bf 104 - 107 -1.488261082327 -1.474417350393 2.674975071650 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 C13 Shell 39 SP 1 bf 108 - 111 -1.488261082327 -1.474417350393 2.674975071650 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.488261082327 -1.474417350393 2.674975071650 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -2.836180005813 -2.161232743100 4.094979538588 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -2.836180005813 -2.161232743100 4.094979538588 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 0.350869579267 -2.240328886305 3.233215289113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 0.350869579267 -2.240328886305 3.233215289113 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.487560209885 1.469192039319 2.677541319738 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 C16 Shell 46 SP 3 bf 123 - 126 -1.487560209885 1.469192039319 2.677541319738 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 C16 Shell 47 SP 1 bf 127 - 130 -1.487560209885 1.469192039319 2.677541319738 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.487560209885 1.469192039319 2.677541319738 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -2.836962669029 2.154217663494 4.096942964041 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -2.836962669029 2.154217663494 4.096942964041 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.351264203838 2.233157427142 3.239239736025 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 0.351264203838 2.233157427142 3.239239736025 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.425975556687 -2.169482827983 -0.355448336556 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.425975556687 -2.169482827983 -0.355448336556 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.425975556687 -2.169482827983 -0.355448336556 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.425975556687 -2.169482827983 -0.355448336556 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.426576171295 2.169226327955 -0.351007480144 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.426576171295 2.169226327955 -0.351007480144 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.426576171295 2.169226327955 -0.351007480144 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.426576171295 2.169226327955 -0.351007480144 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.539836672132 -0.001345151949 0.788591864293 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 C21 Shell 62 SP 3 bf 172 - 175 4.539836672132 -0.001345151949 0.788591864293 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 C21 Shell 63 SP 1 bf 176 - 179 4.539836672132 -0.001345151949 0.788591864293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.539836672132 -0.001345151949 0.788591864293 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.156263841292 -0.003546711034 2.829686950149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.156263841292 -0.003546711034 2.829686950149 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.587570365898 -0.001416811313 0.451672592061 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.587570365898 -0.001416811313 0.451672592061 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8623304795 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.488643923 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164636415. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D+01 1.03D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-01 9.82D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.82D-04 4.82D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.30D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.16D-10 3.79D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.97D-13 9.65D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.34D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17696 -19.17686 -10.29252 -10.23862 -10.23804 Alpha occ. eigenvalues -- -10.18628 -10.18623 -10.18005 -10.17987 -10.16910 Alpha occ. eigenvalues -- -10.16859 -1.10708 -1.01316 -0.82922 -0.76592 Alpha occ. eigenvalues -- -0.73380 -0.72871 -0.64390 -0.61450 -0.60401 Alpha occ. eigenvalues -- -0.58477 -0.53235 -0.51158 -0.49427 -0.47034 Alpha occ. eigenvalues -- -0.44700 -0.44359 -0.44137 -0.40547 -0.39788 Alpha occ. eigenvalues -- -0.38948 -0.38421 -0.37346 -0.35523 -0.34891 Alpha occ. eigenvalues -- -0.32847 -0.31930 -0.31716 -0.28618 -0.19795 Alpha occ. eigenvalues -- -0.18566 Alpha virt. eigenvalues -- -0.00670 0.01035 0.08408 0.11251 0.11927 Alpha virt. eigenvalues -- 0.12234 0.12340 0.13542 0.14420 0.14547 Alpha virt. eigenvalues -- 0.16372 0.17164 0.17787 0.19285 0.19769 Alpha virt. eigenvalues -- 0.20335 0.22907 0.23635 0.24286 0.24944 Alpha virt. eigenvalues -- 0.30485 0.31347 0.32635 0.37006 0.43232 Alpha virt. eigenvalues -- 0.47411 0.47786 0.49136 0.50851 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54804 0.54877 0.56907 0.57951 Alpha virt. eigenvalues -- 0.60765 0.61346 0.61821 0.63663 0.66349 Alpha virt. eigenvalues -- 0.67891 0.71280 0.72319 0.74091 0.75230 Alpha virt. eigenvalues -- 0.77467 0.79566 0.79920 0.81076 0.82876 Alpha virt. eigenvalues -- 0.84268 0.85491 0.86471 0.88125 0.88500 Alpha virt. eigenvalues -- 0.88554 0.88751 0.89818 0.91415 0.93767 Alpha virt. eigenvalues -- 0.94054 0.95186 1.00846 1.01449 1.02277 Alpha virt. eigenvalues -- 1.02782 1.09266 1.09955 1.11419 1.15040 Alpha virt. eigenvalues -- 1.15258 1.19031 1.20462 1.25154 1.26472 Alpha virt. eigenvalues -- 1.36826 1.37052 1.39915 1.42744 1.43280 Alpha virt. eigenvalues -- 1.44023 1.47623 1.49299 1.52666 1.58578 Alpha virt. eigenvalues -- 1.64040 1.66174 1.72041 1.72242 1.75948 Alpha virt. eigenvalues -- 1.77148 1.79420 1.86028 1.87832 1.88548 Alpha virt. eigenvalues -- 1.90949 1.93690 1.95915 1.97611 1.97818 Alpha virt. eigenvalues -- 1.98221 2.00112 2.01882 2.04148 2.08911 Alpha virt. eigenvalues -- 2.12180 2.14172 2.16057 2.22961 2.25559 Alpha virt. eigenvalues -- 2.26305 2.27980 2.29241 2.31023 2.31875 Alpha virt. eigenvalues -- 2.37256 2.40204 2.43551 2.44810 2.45187 Alpha virt. eigenvalues -- 2.48438 2.52283 2.54657 2.59913 2.62742 Alpha virt. eigenvalues -- 2.64570 2.67609 2.69354 2.69449 2.73674 Alpha virt. eigenvalues -- 2.76578 2.80466 2.86755 2.87952 2.94472 Alpha virt. eigenvalues -- 3.10600 3.13183 4.00644 4.10766 4.12844 Alpha virt. eigenvalues -- 4.25237 4.26804 4.36282 4.37118 4.44931 Alpha virt. eigenvalues -- 4.49025 4.65066 4.87709 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17696 -19.17686 -10.29252 -10.23862 -10.23804 1 1 C 1S -0.00001 0.00001 -0.00012 0.69446 0.70986 2 2S 0.00005 0.00031 -0.00038 0.03422 0.03598 3 2PX -0.00005 0.00026 0.00006 0.00040 0.00036 4 2PY 0.00002 0.00015 0.00014 0.00024 -0.00009 5 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 6 3S 0.00032 -0.00223 0.00088 -0.00698 -0.01915 7 3PX 0.00042 -0.00102 0.00066 0.00006 -0.00024 8 3PY -0.00004 -0.00064 -0.00057 -0.00052 0.00482 9 3PZ 0.00044 -0.00086 0.00080 -0.00078 -0.00268 10 4XX -0.00004 0.00012 0.00007 -0.00632 -0.00618 11 4YY -0.00011 0.00010 -0.00003 -0.00638 -0.00596 12 4ZZ -0.00004 0.00005 -0.00003 -0.00628 -0.00611 13 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 14 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 15 4YZ 0.00003 0.00007 0.00000 -0.00007 -0.00001 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 17 2S 0.00004 -0.00015 0.00012 -0.00040 -0.00086 18 2PX 0.00002 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 21 3S -0.00043 0.00107 -0.00080 0.00145 0.00374 22 3PX -0.00010 -0.00009 -0.00019 0.00090 0.00078 23 3PY 0.00024 -0.00043 0.00068 -0.00036 -0.00139 24 3PZ -0.00017 -0.00016 -0.00038 0.00000 -0.00002 25 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 26 4YY 0.00000 -0.00002 0.00004 -0.00019 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47 2S 0.00030 0.00007 -0.00038 0.03498 -0.03524 48 2PX 0.00026 -0.00004 0.00006 0.00041 -0.00035 49 2PY -0.00015 -0.00002 -0.00014 -0.00024 -0.00010 50 2PZ 0.00021 -0.00003 0.00002 0.00061 -0.00066 51 3S -0.00225 0.00023 0.00089 -0.00737 0.01898 52 3PX -0.00104 0.00037 0.00066 0.00005 0.00024 53 3PY 0.00064 0.00007 0.00057 0.00042 0.00483 54 3PZ -0.00088 0.00041 0.00081 -0.00083 0.00268 55 4XX 0.00012 -0.00003 0.00007 -0.00645 0.00604 56 4YY 0.00010 -0.00011 -0.00003 -0.00651 0.00583 57 4ZZ 0.00005 -0.00003 -0.00003 -0.00641 0.00597 58 4XY -0.00008 -0.00003 0.00004 -0.00009 -0.00002 59 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 60 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 61 5 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 62 2S 0.00011 0.00004 0.00039 0.00139 0.00071 63 6 H 1S 0.00010 0.00005 0.00006 -0.00026 0.00012 64 2S 0.00003 0.00012 0.00039 0.00140 -0.00068 65 7 C 1S 0.00000 0.00002 -0.00002 -0.00008 -0.00004 66 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 67 2PX 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0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04979 172 2S -0.01427 0.34293 173 2PX 0.00000 0.00000 0.42789 174 2PY 0.00000 0.00000 0.00000 0.29247 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02763 0.21139 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08279 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00030 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00188 0.03294 0.00483 0.00000 0.09569 187 2S -0.00105 0.01598 0.00406 0.00000 0.05687 188 23 H 1S -0.00189 0.03333 0.09734 0.00000 0.00386 189 2S -0.00112 0.01681 0.05685 0.00000 0.00315 176 177 178 179 180 176 3S 0.23359 177 3PX 0.00000 0.06209 178 3PY 0.00000 0.00000 0.02602 179 3PZ 0.00000 0.00000 0.00000 0.06500 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00202 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00167 0.00000 0.04191 -0.00142 187 2S 0.03018 0.00184 0.00000 0.02580 -0.00570 188 23 H 1S 0.03986 0.04873 0.00000 0.00027 0.00896 189 2S 0.02110 0.04010 0.00000 -0.00018 0.00902 181 182 183 184 185 181 4YY 0.00342 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00105 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00060 0.00000 187 2S -0.00313 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22394 187 2S 0.12135 0.19878 188 23 H 1S -0.00073 -0.01286 0.22345 189 2S -0.01187 -0.04738 0.11451 0.16570 Gross orbital populations: 1 1 1 C 1S 1.99219 2 2S 0.70387 3 2PX 0.59311 4 2PY 0.75691 5 2PZ 0.65457 6 3S 0.49511 7 3PX 0.25351 8 3PY 0.17420 9 3PZ 0.26748 10 4XX -0.00736 11 4YY 0.00520 12 4ZZ 0.00002 13 4XY 0.01110 14 4XZ 0.01093 15 4YZ 0.01422 16 2 C 1S 1.99263 17 2S 0.70375 18 2PX 0.61302 19 2PY 0.72551 20 2PZ 0.68196 21 3S 0.59653 22 3PX 0.32669 23 3PY 0.24314 24 3PZ 0.25873 25 4XX -0.01506 26 4YY 0.01158 27 4ZZ -0.00541 28 4XY 0.00397 29 4XZ 0.00664 30 4YZ 0.00629 31 3 C 1S 1.99262 32 2S 0.70378 33 2PX 0.61297 34 2PY 0.72560 35 2PZ 0.68205 36 3S 0.59623 37 3PX 0.32694 38 3PY 0.24303 39 3PZ 0.25874 40 4XX -0.01509 41 4YY 0.01158 42 4ZZ -0.00541 43 4XY 0.00397 44 4XZ 0.00663 45 4YZ 0.00630 46 4 C 1S 1.99219 47 2S 0.70393 48 2PX 0.59317 49 2PY 0.75681 50 2PZ 0.65470 51 3S 0.49481 52 3PX 0.25351 53 3PY 0.17408 54 3PZ 0.26758 55 4XX -0.00738 56 4YY 0.00517 57 4ZZ 0.00003 58 4XY 0.01112 59 4XZ 0.01092 60 4YZ 0.01422 61 5 H 1S 0.52986 62 2S 0.30196 63 6 H 1S 0.52985 64 2S 0.30191 65 7 C 1S 1.99191 66 2S 0.70502 67 2PX 0.64972 68 2PY 0.74830 69 2PZ 0.68266 70 3S 0.49965 71 3PX 0.32056 72 3PY 0.20204 73 3PZ 0.30211 74 4XX -0.01163 75 4YY 0.00156 76 4ZZ -0.00546 77 4XY 0.00874 78 4XZ 0.00542 79 4YZ 0.00996 80 8 H 1S 0.53335 81 2S 0.35089 82 9 C 1S 1.99191 83 2S 0.70506 84 2PX 0.64963 85 2PY 0.74840 86 2PZ 0.68262 87 3S 0.49962 88 3PX 0.32074 89 3PY 0.20188 90 3PZ 0.30208 91 4XX -0.01164 92 4YY 0.00154 93 4ZZ -0.00543 94 4XY 0.00874 95 4XZ 0.00542 96 4YZ 0.00996 97 10 H 1S 0.53335 98 2S 0.35087 99 11 H 1S 0.53383 100 2S 0.34342 101 12 H 1S 0.53384 102 2S 0.34339 103 13 C 1S 1.99220 104 2S 0.68140 105 2PX 0.72545 106 2PY 0.68486 107 2PZ 0.69641 108 3S 0.58866 109 3PX 0.33256 110 3PY 0.27010 111 3PZ 0.28713 112 4XX 0.00507 113 4YY -0.00216 114 4ZZ -0.00063 115 4XY 0.00719 116 4XZ 0.00967 117 4YZ 0.00762 118 14 H 1S 0.52985 119 2S 0.32371 120 15 H 1S 0.53222 121 2S 0.32112 122 16 C 1S 1.99220 123 2S 0.68141 124 2PX 0.72548 125 2PY 0.68482 126 2PZ 0.69639 127 3S 0.58863 128 3PX 0.33254 129 3PY 0.27001 130 3PZ 0.28716 131 4XX 0.00508 132 4YY -0.00216 133 4ZZ -0.00064 134 4XY 0.00718 135 4XZ 0.00969 136 4YZ 0.00763 137 17 H 1S 0.52986 138 2S 0.32369 139 18 H 1S 0.53223 140 2S 0.32114 141 19 O 1S 1.99234 142 2S 0.89925 143 2PX 0.93710 144 2PY 0.96372 145 2PZ 1.01204 146 3S 1.00648 147 3PX 0.52118 148 3PY 0.55979 149 3PZ 0.56865 150 4XX 0.00128 151 4YY -0.00125 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89923 158 2PX 0.93702 159 2PY 0.96343 160 2PZ 1.01239 161 3S 1.00651 162 3PX 0.52118 163 3PY 0.55961 164 3PZ 0.56900 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00486 168 4XY 0.00765 169 4XZ 0.00372 170 4YZ 0.00694 171 21 C 1S 1.99193 172 2S 0.70991 173 2PX 0.72981 174 2PY 0.53020 175 2PZ 0.72488 176 3S 0.45576 177 3PX 0.24766 178 3PY 0.09852 179 3PZ 0.23726 180 4XX 0.01407 181 4YY 0.00331 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00679 185 4YZ 0.01933 186 22 H 1S 0.54145 187 2S 0.31788 188 23 H 1S 0.54003 189 2S 0.30931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924398 0.111101 -0.006414 0.489154 0.380985 -0.042312 2 C 0.111101 5.000344 -0.022699 -0.006433 -0.018921 0.001053 3 C -0.006414 -0.022699 5.000011 0.110803 0.001054 -0.018800 4 C 0.489154 -0.006433 0.110803 4.924109 -0.042301 0.380977 5 H 0.380985 -0.018921 0.001054 -0.042301 0.540955 -0.000194 6 H -0.042312 0.001053 -0.018800 0.380977 -0.000194 0.540764 7 C -0.017172 0.552158 -0.043993 -0.022995 -0.004209 0.002139 8 H 0.000637 -0.052235 0.006097 -0.000075 0.000300 0.000020 9 C -0.022930 -0.043932 0.552572 -0.016924 0.002130 -0.004203 10 H -0.000073 0.006099 -0.052230 0.000641 0.000020 0.000298 11 H 0.001110 0.000137 0.361981 -0.008989 -0.000034 -0.000384 12 H -0.009030 0.361971 0.000139 0.001119 -0.000394 -0.000034 13 C -0.014574 -0.033040 0.374565 -0.004144 0.000290 0.000469 14 H 0.000346 0.002385 -0.039503 0.002086 0.000003 -0.000060 15 H 0.000567 0.001384 -0.033878 -0.010662 -0.000051 0.000528 16 C -0.004247 0.374481 -0.033055 -0.014626 0.000481 0.000291 17 H 0.002093 -0.039491 0.002371 0.000346 -0.000060 0.000003 18 H -0.010614 -0.033885 0.001394 0.000568 0.000528 -0.000051 19 O -0.038975 -0.000396 -0.010991 0.230417 0.002504 -0.036561 20 O 0.230271 -0.011016 -0.000392 -0.038968 -0.036575 0.002506 21 C -0.058083 0.000264 0.000266 -0.058064 0.005617 0.005622 22 H 0.004869 0.000723 0.000720 0.004883 -0.000394 -0.000393 23 H 0.003959 -0.000075 -0.000075 0.003950 0.000084 0.000083 7 8 9 10 11 12 1 C -0.017172 0.000637 -0.022930 -0.000073 0.001110 -0.009030 2 C 0.552158 -0.052235 -0.043932 0.006099 0.000137 0.361971 3 C -0.043993 0.006097 0.552572 -0.052230 0.361981 0.000139 4 C -0.022995 -0.000075 -0.016924 0.000641 -0.008989 0.001119 5 H -0.004209 0.000300 0.002130 0.000020 -0.000034 -0.000394 6 H 0.002139 0.000020 -0.004203 0.000298 -0.000384 -0.000034 7 C 4.906700 0.367234 0.511098 -0.051871 0.007406 -0.042464 8 H 0.367234 0.624389 -0.051840 -0.007441 -0.000145 -0.008007 9 C 0.511098 -0.051840 4.905911 0.367214 -0.042461 0.007409 10 H -0.051871 -0.007441 0.367214 0.624422 -0.008011 -0.000145 11 H 0.007406 -0.000145 -0.042461 -0.008011 0.613717 -0.000005 12 H -0.042464 -0.008007 0.007409 -0.000145 -0.000005 0.613723 13 C -0.031290 -0.000156 -0.023520 0.005710 -0.051201 0.005230 14 H 0.001699 -0.000001 -0.005878 -0.000049 -0.000663 -0.000112 15 H 0.001078 0.000017 0.003512 -0.000200 -0.000658 -0.000157 16 C -0.023487 0.005707 -0.031298 -0.000157 0.005231 -0.051188 17 H -0.005899 -0.000049 0.001708 -0.000001 -0.000113 -0.000664 18 H 0.003523 -0.000200 0.001074 0.000017 -0.000156 -0.000661 19 O 0.000481 0.000001 0.000580 -0.000014 0.000534 -0.000012 20 O 0.000588 -0.000014 0.000479 0.000001 -0.000012 0.000535 21 C -0.000127 0.000000 -0.000126 0.000000 -0.000038 -0.000038 22 H -0.000062 0.000000 -0.000062 0.000000 0.000009 0.000009 23 H 0.000006 0.000000 0.000006 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.014574 0.000346 0.000567 -0.004247 0.002093 -0.010614 2 C -0.033040 0.002385 0.001384 0.374481 -0.039491 -0.033885 3 C 0.374565 -0.039503 -0.033878 -0.033055 0.002371 0.001394 4 C -0.004144 0.002086 -0.010662 -0.014626 0.000346 0.000568 5 H 0.000290 0.000003 -0.000051 0.000481 -0.000060 0.000528 6 H 0.000469 -0.000060 0.000528 0.000291 0.000003 -0.000051 7 C -0.031290 0.001699 0.001078 -0.023487 -0.005899 0.003523 8 H -0.000156 -0.000001 0.000017 0.005707 -0.000049 -0.000200 9 C -0.023520 -0.005878 0.003512 -0.031298 0.001708 0.001074 10 H 0.005710 -0.000049 -0.000200 -0.000157 -0.000001 0.000017 11 H -0.051201 -0.000663 -0.000658 0.005231 -0.000113 -0.000156 12 H 0.005230 -0.000112 -0.000157 -0.051188 -0.000664 -0.000661 13 C 5.060337 0.375941 0.352744 0.334034 -0.034023 -0.027678 14 H 0.375941 0.601997 -0.042618 -0.034045 -0.012455 0.004409 15 H 0.352744 -0.042618 0.605918 -0.027666 0.004413 -0.012432 16 C 0.334034 -0.034045 -0.027666 5.060400 0.375917 0.352775 17 H -0.034023 -0.012455 0.004413 0.375917 0.601963 -0.042589 18 H -0.027678 0.004409 -0.012432 0.352775 -0.042589 0.605865 19 O -0.004615 0.000031 0.013254 0.000338 -0.000029 0.000122 20 O 0.000331 -0.000029 0.000124 -0.004602 0.000031 0.013220 21 C -0.000461 -0.000014 -0.000315 -0.000457 -0.000014 -0.000312 22 H 0.000525 0.000089 -0.001823 0.000518 0.000089 -0.001815 23 H 0.000067 -0.000002 0.000264 0.000067 -0.000002 0.000263 19 20 21 22 23 1 C -0.038975 0.230271 -0.058083 0.004869 0.003959 2 C -0.000396 -0.011016 0.000264 0.000723 -0.000075 3 C -0.010991 -0.000392 0.000266 0.000720 -0.000075 4 C 0.230417 -0.038968 -0.058064 0.004883 0.003950 5 H 0.002504 -0.036575 0.005617 -0.000394 0.000084 6 H -0.036561 0.002506 0.005622 -0.000393 0.000083 7 C 0.000481 0.000588 -0.000127 -0.000062 0.000006 8 H 0.000001 -0.000014 0.000000 0.000000 0.000000 9 C 0.000580 0.000479 -0.000126 -0.000062 0.000006 10 H -0.000014 0.000001 0.000000 0.000000 0.000000 11 H 0.000534 -0.000012 -0.000038 0.000009 0.000000 12 H -0.000012 0.000535 -0.000038 0.000009 0.000000 13 C -0.004615 0.000331 -0.000461 0.000525 0.000067 14 H 0.000031 -0.000029 -0.000014 0.000089 -0.000002 15 H 0.013254 0.000124 -0.000315 -0.001823 0.000264 16 C 0.000338 -0.004602 -0.000457 0.000518 0.000067 17 H -0.000029 0.000031 -0.000014 0.000089 -0.000002 18 H 0.000122 0.013220 -0.000312 -0.001815 0.000263 19 O 8.190609 -0.042547 0.255552 -0.050854 -0.035378 20 O -0.042547 8.190852 0.255673 -0.050858 -0.035389 21 C 0.255552 0.255673 4.669176 0.360564 0.366171 22 H -0.050854 -0.050858 0.360564 0.665423 -0.072838 23 H -0.035378 -0.035389 0.366171 -0.072838 0.618180 Mulliken charges: 1 1 C 0.074934 2 C -0.149979 3 C -0.149945 4 C 0.075127 5 H 0.168181 6 H 0.168237 7 C -0.110539 8 H 0.115760 9 C -0.110522 10 H 0.115772 11 H 0.122745 12 H 0.122774 13 C -0.285539 14 H 0.146443 15 H 0.146658 16 C -0.285413 17 H 0.146454 18 H 0.146633 19 O -0.474054 20 O -0.474210 21 C 0.199146 22 H 0.140675 23 H 0.150661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243116 2 C -0.027205 3 C -0.027200 4 C 0.243364 7 C 0.005221 9 C 0.005250 13 C 0.007562 16 C 0.007675 19 O -0.474054 20 O -0.474210 21 C 0.490481 APT charges: 1 1 C 0.345297 2 C 0.123752 3 C 0.122934 4 C 0.346070 5 H 0.007848 6 H 0.007997 7 C -0.099687 8 H 0.002027 9 C -0.098423 10 H 0.001969 11 H -0.027151 12 H -0.027131 13 C 0.068376 14 H -0.041667 15 H -0.020947 16 C 0.068386 17 H -0.041642 18 H -0.020963 19 O -0.678874 20 O -0.678125 21 C 0.789002 22 H -0.070620 23 H -0.078429 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353144 2 C 0.096621 3 C 0.095783 4 C 0.354067 7 C -0.097659 9 C -0.096454 13 C 0.005763 16 C 0.005782 19 O -0.678874 20 O -0.678125 21 C 0.639952 Electronic spatial extent (au): = 1460.8424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2949 Y= -0.0010 Z= -0.2509 Tot= 0.3872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0285 YY= -66.2603 ZZ= -61.1108 XY= -0.0033 XZ= 2.6090 YZ= -0.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5620 YY= -1.7938 ZZ= 3.3558 XY= -0.0033 XZ= 2.6090 YZ= -0.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.2730 YYY= 0.0103 ZZZ= -4.5914 XYY= -4.6214 XXY= -0.0161 XXZ= 2.3194 XZZ= 4.3041 YZZ= -0.0056 YYZ= -4.6095 XYZ= -0.0115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.9306 YYYY= -453.8179 ZZZZ= -400.3164 XXXY= -0.0381 XXXZ= 25.3599 YYYX= 0.0024 YYYZ= -0.0034 ZZZX= -1.4625 ZZZY= 0.0234 XXYY= -269.8324 XXZZ= -230.1700 YYZZ= -136.9246 XXYZ= -0.0234 YYXZ= 2.5266 ZZXY= 0.0064 N-N= 6.508623304795D+02 E-N=-2.466701376026D+03 KE= 4.958665562200D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176958 29.026253 2 O -19.176862 29.026260 3 O -10.292523 15.888417 4 O -10.238622 15.881001 5 O -10.238043 15.892110 6 O -10.186276 15.888464 7 O -10.186226 15.886075 8 O -10.180049 15.882706 9 O -10.179872 15.889119 10 O -10.169101 15.876035 11 O -10.168594 15.885748 12 O -1.107078 2.296574 13 O -1.013163 2.785816 14 O -0.829215 1.400411 15 O -0.765919 1.720956 16 O -0.733797 1.474321 17 O -0.728713 1.513471 18 O -0.643898 1.893410 19 O -0.614505 1.755287 20 O -0.604005 1.458426 21 O -0.584773 1.408988 22 O -0.532347 1.337552 23 O -0.511584 1.177207 24 O -0.494272 0.997298 25 O -0.470337 1.353891 26 O -0.447001 1.572997 27 O -0.443594 1.174169 28 O -0.441374 1.543319 29 O -0.405466 1.357628 30 O -0.397877 1.213766 31 O -0.389481 1.708802 32 O -0.384205 1.302806 33 O -0.373459 1.570994 34 O -0.355232 2.371154 35 O -0.348910 1.414186 36 O -0.328467 1.796915 37 O -0.319299 1.471188 38 O -0.317161 1.392257 39 O -0.286179 1.369916 40 O -0.197953 1.280736 41 O -0.185656 1.796650 42 V -0.006705 1.481458 43 V 0.010350 1.672887 44 V 0.084085 0.940685 45 V 0.112510 0.984271 46 V 0.119273 1.806375 47 V 0.122344 1.809264 48 V 0.123399 0.997046 49 V 0.135416 1.069708 50 V 0.144201 1.547774 51 V 0.145475 1.041627 52 V 0.163725 1.647424 53 V 0.171642 1.393710 54 V 0.177867 1.365771 55 V 0.192854 1.270288 56 V 0.197689 2.352854 57 V 0.203351 1.219165 58 V 0.229066 1.310823 59 V 0.236349 1.142693 60 V 0.242857 1.413834 61 V 0.249442 1.439373 62 V 0.304848 1.683123 63 V 0.313469 1.480304 64 V 0.326353 1.753556 65 V 0.370057 2.526423 66 V 0.432322 1.927883 67 V 0.474114 1.814544 68 V 0.477856 1.841991 69 V 0.491358 1.615238 70 V 0.508506 2.039672 71 V 0.523167 2.094141 72 V 0.546527 2.523173 73 V 0.548038 1.757316 74 V 0.548774 2.104188 75 V 0.569066 2.370238 76 V 0.579512 2.174034 77 V 0.607645 2.322821 78 V 0.613457 1.952687 79 V 0.618209 1.939584 80 V 0.636631 2.361060 81 V 0.663485 2.522031 82 V 0.678908 2.534064 83 V 0.712797 2.402507 84 V 0.723194 2.419012 85 V 0.740909 2.513605 86 V 0.752297 2.575247 87 V 0.774670 2.174745 88 V 0.795658 2.397098 89 V 0.799196 2.616228 90 V 0.810763 2.529863 91 V 0.828756 2.500255 92 V 0.842680 2.283810 93 V 0.854908 2.766269 94 V 0.864714 2.708545 95 V 0.881246 2.598532 96 V 0.884999 2.495373 97 V 0.885541 2.716991 98 V 0.887509 2.862456 99 V 0.898178 2.577316 100 V 0.914147 2.699795 101 V 0.937667 2.648868 102 V 0.940538 2.588903 103 V 0.951859 2.722195 104 V 1.008461 2.254536 105 V 1.014489 2.335766 106 V 1.022771 2.839367 107 V 1.027818 2.468693 108 V 1.092658 3.075534 109 V 1.099547 2.649560 110 V 1.114188 2.823932 111 V 1.150399 2.618588 112 V 1.152584 3.001748 113 V 1.190311 2.473943 114 V 1.204616 2.547063 115 V 1.251538 2.396474 116 V 1.264720 2.525861 117 V 1.368257 2.620436 118 V 1.370521 2.857838 119 V 1.399148 2.561157 120 V 1.427443 2.649107 121 V 1.432796 2.570532 122 V 1.440228 2.650344 123 V 1.476226 2.604754 124 V 1.492985 2.728849 125 V 1.526662 2.732314 126 V 1.585782 2.728992 127 V 1.640399 2.849610 128 V 1.661742 2.867775 129 V 1.720410 2.846711 130 V 1.722416 2.956203 131 V 1.759479 2.892406 132 V 1.771476 3.085127 133 V 1.794204 3.089842 134 V 1.860285 3.080734 135 V 1.878317 3.225428 136 V 1.885480 3.367890 137 V 1.909486 3.245865 138 V 1.936899 3.247521 139 V 1.959154 3.431043 140 V 1.976111 3.552540 141 V 1.978183 3.806239 142 V 1.982210 3.438046 143 V 2.001118 3.499961 144 V 2.018820 3.666199 145 V 2.041481 3.519709 146 V 2.089108 3.490811 147 V 2.121798 3.691259 148 V 2.141719 3.521673 149 V 2.160574 3.639641 150 V 2.229612 3.504753 151 V 2.255590 3.548918 152 V 2.263048 3.558572 153 V 2.279803 3.600836 154 V 2.292413 3.678094 155 V 2.310226 3.822502 156 V 2.318755 3.602682 157 V 2.372563 3.780125 158 V 2.402038 3.843556 159 V 2.435512 3.878992 160 V 2.448103 3.770437 161 V 2.451872 3.856320 162 V 2.484378 3.928088 163 V 2.522829 3.903592 164 V 2.546571 4.015732 165 V 2.599133 4.362115 166 V 2.627424 4.426944 167 V 2.645700 4.264651 168 V 2.676093 4.226968 169 V 2.693540 4.302331 170 V 2.694486 4.368534 171 V 2.736745 4.291829 172 V 2.765781 4.302541 173 V 2.804655 4.577925 174 V 2.867552 4.486459 175 V 2.879516 4.652178 176 V 2.944725 4.768667 177 V 3.106000 4.916653 178 V 3.131828 4.839572 179 V 4.006440 10.864027 180 V 4.107657 10.794169 181 V 4.128441 10.148336 182 V 4.252373 10.393477 183 V 4.268040 10.248897 184 V 4.362817 10.483201 185 V 4.371177 10.262393 186 V 4.449308 10.342097 187 V 4.490255 10.369447 188 V 4.650665 10.706873 189 V 4.877085 11.562714 Total kinetic energy from orbitals= 4.958665562200D+02 Exact polarizability: 121.169 -0.014 96.476 6.345 -0.006 85.968 Approx polarizability: 204.135 -0.066 179.882 7.947 0.014 127.085 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -534.8468 -19.7018 -17.8131 -8.4002 0.0005 0.0008 Low frequencies --- 0.0012 94.6098 128.3812 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.6546636 5.1474478 8.6292706 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 -- -534.8466 94.4175 128.3769 Red. masses -- 6.8664 4.2439 2.4983 Frc consts -- 1.1573 0.0223 0.0243 IR Inten -- 0.4370 0.0180 10.1887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 0.10 0.20 -0.05 -0.05 -0.05 0.00 0.00 -0.02 2 6 0.33 -0.08 -0.14 0.21 -0.06 0.00 0.01 0.00 0.03 3 6 0.32 0.08 -0.14 -0.21 -0.06 0.00 0.01 0.00 0.03 4 6 -0.28 -0.10 0.20 0.05 -0.05 0.05 0.00 0.00 -0.02 5 1 0.23 -0.15 -0.19 -0.06 -0.17 -0.14 -0.04 0.00 -0.01 6 1 0.23 0.15 -0.19 0.06 -0.17 0.14 -0.04 0.00 0.00 7 6 0.01 -0.06 -0.03 0.08 0.08 0.01 0.02 0.00 0.02 8 1 -0.16 0.01 0.14 0.16 0.17 0.02 0.03 0.00 0.01 9 6 0.01 0.06 -0.03 -0.08 0.08 -0.01 0.02 0.00 0.02 10 1 -0.16 -0.01 0.14 -0.16 0.17 -0.02 0.04 0.00 0.00 11 1 0.15 0.06 -0.05 -0.33 -0.07 -0.05 0.02 0.00 0.03 12 1 0.15 -0.06 -0.05 0.33 -0.07 0.05 0.01 0.00 0.03 13 6 0.00 0.00 0.02 -0.06 -0.14 -0.02 -0.03 0.00 0.04 14 1 -0.11 -0.02 -0.10 -0.03 -0.10 0.04 -0.07 0.01 0.01 15 1 -0.03 0.01 0.15 -0.07 -0.23 -0.11 -0.05 -0.01 0.09 16 6 0.00 0.00 0.02 0.06 -0.14 0.01 -0.03 0.00 0.04 17 1 -0.11 0.02 -0.10 0.03 -0.10 -0.04 -0.06 -0.01 0.02 18 1 -0.03 -0.01 0.15 0.07 -0.23 0.11 -0.05 0.01 0.08 19 8 -0.03 0.02 -0.03 0.03 0.08 0.14 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.14 0.10 -0.01 -0.14 21 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.14 22 1 -0.04 0.00 -0.01 0.00 0.29 0.00 -0.66 0.00 0.06 23 1 -0.04 0.00 -0.01 0.00 0.19 0.00 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 129.9486 173.6850 202.8223 Red. masses -- 4.4314 3.9149 1.8714 Frc consts -- 0.0441 0.0696 0.0454 IR Inten -- 0.0364 0.3453 0.0500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 2 6 0.18 -0.06 -0.16 0.04 0.00 -0.05 -0.01 0.02 0.01 3 6 -0.18 -0.06 0.16 0.04 0.00 -0.05 0.01 0.02 -0.01 4 6 0.06 0.07 -0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 5 1 0.09 0.11 0.07 0.09 0.01 -0.10 0.00 -0.03 -0.01 6 1 -0.10 0.11 -0.07 0.09 -0.01 -0.10 0.00 -0.03 0.01 7 6 0.07 -0.03 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 8 1 0.15 -0.06 -0.16 -0.15 0.00 0.13 0.05 0.02 -0.05 9 6 -0.07 -0.03 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 10 1 -0.15 -0.06 0.16 -0.15 0.00 0.13 -0.05 0.02 0.05 11 1 -0.25 -0.08 0.22 0.04 0.00 -0.07 -0.02 0.02 -0.02 12 1 0.25 -0.08 -0.22 0.04 0.00 -0.07 0.02 0.02 0.02 13 6 0.04 0.03 0.05 0.21 0.00 -0.11 0.17 -0.01 -0.05 14 1 0.22 0.04 0.23 0.30 0.01 -0.02 0.42 -0.21 0.09 15 1 0.11 0.08 -0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 16 6 -0.04 0.03 -0.05 0.21 0.00 -0.11 -0.17 -0.01 0.05 17 1 -0.22 0.04 -0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.09 18 1 -0.12 0.08 0.13 0.24 0.02 -0.22 -0.31 0.16 0.31 19 8 0.08 0.01 -0.19 -0.11 0.00 0.09 -0.04 -0.02 0.05 20 8 -0.07 0.01 0.18 -0.11 0.00 0.09 0.04 -0.02 -0.05 21 6 -0.01 -0.04 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 -0.02 -0.23 0.00 -0.31 0.00 0.13 0.00 0.05 0.00 23 1 0.00 0.04 0.02 -0.17 0.00 0.29 0.00 -0.05 0.00 7 8 9 A A A Frequencies -- 244.6949 278.6395 368.2299 Red. masses -- 6.9469 4.5428 3.0192 Frc consts -- 0.2451 0.2078 0.2412 IR Inten -- 0.3723 0.2370 0.6027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 -0.12 0.00 0.16 2 6 -0.05 0.10 0.08 0.05 0.01 0.10 -0.12 0.01 0.04 3 6 0.05 0.10 -0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 4 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.12 0.00 0.16 5 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 -0.18 -0.01 0.17 6 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.17 7 6 -0.02 0.12 0.04 0.25 0.00 -0.08 0.04 0.00 -0.12 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 0.15 0.02 -0.18 9 6 0.02 0.12 -0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 10 1 0.02 0.14 -0.05 0.46 0.00 -0.23 0.15 -0.02 -0.18 11 1 -0.01 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 12 1 0.01 0.09 0.06 0.09 0.01 0.12 -0.20 0.03 0.08 13 6 0.04 0.07 -0.05 0.01 0.00 0.11 0.12 0.00 -0.04 14 1 0.05 0.00 -0.07 -0.01 -0.01 0.09 0.32 0.00 0.15 15 1 0.05 0.10 -0.06 0.00 0.00 0.14 0.19 -0.01 -0.28 16 6 -0.04 0.07 0.05 0.01 0.00 0.11 0.12 0.00 -0.04 17 1 -0.05 0.00 0.07 -0.01 0.01 0.09 0.32 0.00 0.15 18 1 -0.05 0.10 0.06 0.00 0.00 0.14 0.19 0.01 -0.28 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 0.03 0.01 -0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 -0.06 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 10 11 12 A A A Frequencies -- 506.0059 539.8054 593.4028 Red. masses -- 4.6930 4.0155 3.8964 Frc consts -- 0.7080 0.6894 0.8084 IR Inten -- 6.6167 0.8337 0.0501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.16 -0.01 0.00 0.04 0.19 0.00 -0.18 2 6 0.11 -0.04 -0.02 0.02 -0.03 0.14 0.10 -0.01 0.01 3 6 -0.11 -0.04 0.02 -0.02 -0.03 -0.14 -0.10 -0.06 -0.01 4 6 0.20 0.00 -0.16 0.01 0.00 -0.04 -0.20 0.00 0.19 5 1 -0.13 -0.03 0.11 -0.11 0.05 0.11 0.22 -0.04 -0.22 6 1 0.13 -0.03 -0.11 0.11 0.05 -0.12 -0.25 -0.04 0.24 7 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 -0.02 -0.06 0.17 8 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 -0.17 0.02 0.34 9 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.07 -0.15 10 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 0.18 0.05 -0.33 11 1 0.04 -0.03 0.05 0.01 -0.05 0.10 0.06 -0.04 0.01 12 1 -0.04 -0.03 -0.05 -0.01 -0.05 -0.10 -0.05 0.00 -0.02 13 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 -0.02 0.06 -0.06 14 1 0.10 0.10 0.06 -0.09 0.09 -0.25 0.16 0.04 0.10 15 1 0.01 0.10 -0.17 -0.07 0.09 -0.12 0.05 0.08 -0.25 16 6 0.02 0.11 0.05 0.03 0.15 0.16 0.01 0.07 0.03 17 1 -0.10 0.10 -0.06 0.09 0.09 0.25 -0.18 0.02 -0.13 18 1 -0.01 0.10 0.17 0.07 0.09 0.12 -0.06 0.07 0.26 19 8 -0.07 -0.03 0.06 -0.01 0.01 0.02 0.05 0.03 -0.06 20 8 0.07 -0.03 -0.06 0.01 0.01 -0.02 -0.05 0.03 0.06 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 23 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 594.6523 704.8740 745.4217 Red. masses -- 5.3960 1.2314 5.5916 Frc consts -- 1.1242 0.3605 1.8306 IR Inten -- 0.9072 31.6489 1.9724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.09 0.01 -0.02 0.03 -0.09 -0.02 -0.09 2 6 0.00 0.31 -0.02 0.02 -0.05 -0.01 -0.01 0.01 0.01 3 6 0.03 -0.31 -0.02 0.02 0.05 -0.01 -0.01 -0.01 0.01 4 6 -0.03 0.02 0.06 0.01 0.02 0.03 -0.09 0.02 -0.09 5 1 -0.23 0.00 0.17 -0.26 0.06 0.19 0.16 0.21 0.01 6 1 -0.18 0.00 0.12 -0.26 -0.06 0.19 0.16 -0.21 0.01 7 6 0.15 0.03 0.15 -0.04 0.02 0.04 -0.03 0.01 0.04 8 1 0.05 -0.22 0.04 0.31 -0.03 -0.25 0.27 -0.07 -0.23 9 6 0.14 -0.02 0.18 -0.05 -0.02 0.04 -0.03 -0.01 0.04 10 1 0.01 0.21 0.11 0.31 0.03 -0.25 0.27 0.07 -0.23 11 1 0.03 -0.30 -0.09 0.39 0.11 -0.24 0.19 0.02 -0.13 12 1 0.05 0.30 -0.09 0.39 -0.11 -0.24 0.19 -0.02 -0.12 13 6 -0.05 -0.06 -0.19 0.00 0.00 -0.02 -0.02 -0.01 0.00 14 1 -0.15 0.11 -0.21 -0.01 0.01 -0.02 0.06 -0.04 0.06 15 1 -0.09 0.03 0.07 0.00 -0.02 -0.02 0.03 0.05 -0.08 16 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 17 1 -0.12 -0.12 -0.18 -0.01 -0.01 -0.02 0.06 0.04 0.05 18 1 -0.08 -0.05 0.02 0.00 0.02 -0.02 0.03 -0.05 -0.08 19 8 -0.02 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 -0.02 -0.01 0.03 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.13 0.00 0.13 22 1 -0.01 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 23 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 16 17 18 A A A Frequencies -- 780.1585 810.3775 833.7242 Red. masses -- 1.2077 1.7991 1.4696 Frc consts -- 0.4331 0.6961 0.6018 IR Inten -- 8.5183 0.0002 19.4491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 2 6 -0.01 0.05 0.00 0.02 0.07 -0.01 -0.02 -0.02 0.01 3 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 4 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.05 0.04 5 1 0.36 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 6 1 0.37 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 7 6 -0.03 0.00 0.03 0.10 -0.04 -0.03 -0.06 0.01 0.00 8 1 0.22 -0.09 -0.21 -0.14 0.00 0.17 0.14 -0.05 -0.18 9 6 -0.03 0.00 0.03 -0.10 -0.04 0.03 0.06 0.01 0.00 10 1 0.22 0.09 -0.21 0.14 0.00 -0.17 -0.14 -0.04 0.18 11 1 0.05 -0.03 -0.07 0.47 0.14 -0.26 -0.17 -0.05 0.11 12 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 13 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.01 0.01 -0.06 14 1 0.16 -0.12 0.15 0.06 -0.03 0.11 -0.06 -0.02 -0.15 15 1 0.07 0.10 -0.16 0.00 -0.04 -0.11 -0.02 -0.01 0.05 16 6 -0.03 0.03 0.02 0.03 -0.02 -0.02 -0.02 0.01 0.06 17 1 0.16 0.12 0.15 -0.06 -0.03 -0.10 0.07 -0.01 0.16 18 1 0.07 -0.10 -0.16 0.00 -0.04 0.10 0.03 -0.02 -0.06 19 8 0.01 -0.04 0.00 0.03 -0.05 0.03 0.00 -0.01 -0.01 20 8 0.01 0.04 0.00 -0.03 -0.05 -0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 837.1954 853.3502 875.6998 Red. masses -- 1.9125 1.6160 3.3423 Frc consts -- 0.7898 0.6934 1.5101 IR Inten -- 0.0228 0.1812 19.3497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 2 6 0.04 -0.07 0.03 -0.02 -0.06 0.06 0.00 -0.04 0.01 3 6 0.04 0.07 0.04 -0.02 0.06 0.06 0.00 -0.04 -0.01 4 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.18 0.08 5 1 -0.09 0.07 0.08 0.19 -0.12 -0.17 -0.35 0.38 0.19 6 1 -0.08 -0.06 0.07 0.18 0.12 -0.16 0.34 0.38 -0.19 7 6 0.05 -0.01 0.04 -0.01 -0.01 0.05 -0.04 0.02 0.03 8 1 -0.03 0.02 0.12 0.28 0.01 -0.14 0.13 0.01 -0.10 9 6 0.05 0.01 0.04 -0.01 0.01 0.04 0.04 0.02 -0.03 10 1 -0.03 -0.02 0.11 0.28 -0.01 -0.14 -0.14 0.01 0.10 11 1 0.03 0.06 0.19 -0.15 0.04 0.23 -0.21 -0.07 0.09 12 1 0.03 -0.06 0.19 -0.15 -0.04 0.23 0.21 -0.07 -0.09 13 6 -0.10 0.11 -0.08 0.03 0.08 -0.10 0.02 0.01 0.01 14 1 0.23 -0.19 0.09 -0.20 0.30 -0.22 0.00 0.03 0.00 15 1 0.10 0.40 -0.35 -0.13 -0.12 0.13 0.02 0.04 0.05 16 6 -0.10 -0.11 -0.08 0.03 -0.08 -0.10 -0.02 0.01 -0.01 17 1 0.22 0.19 0.08 -0.20 -0.30 -0.21 0.00 0.03 0.00 18 1 0.09 -0.40 -0.34 -0.13 0.12 0.13 -0.01 0.04 -0.05 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 23 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.5935 947.0557 960.5595 Red. masses -- 2.2077 3.1316 1.2984 Frc consts -- 1.1120 1.6549 0.7059 IR Inten -- 0.7717 48.1547 1.7232 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 2 6 0.01 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.00 0.06 3 6 -0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 5 1 -0.01 0.11 0.11 0.39 0.20 0.07 0.13 -0.20 -0.15 6 1 0.01 0.11 -0.11 -0.39 0.20 -0.06 0.12 0.21 -0.15 7 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.05 8 1 -0.21 -0.24 -0.07 0.23 0.04 -0.12 -0.27 0.10 0.22 9 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.02 -0.03 10 1 0.21 -0.24 0.07 -0.23 0.04 0.11 -0.20 -0.08 0.17 11 1 -0.06 0.11 0.26 0.06 -0.02 -0.08 0.49 0.06 -0.16 12 1 0.06 0.11 -0.26 -0.06 -0.02 0.09 0.51 -0.08 -0.15 13 6 -0.05 -0.04 -0.13 0.01 0.01 0.04 0.01 0.04 -0.02 14 1 -0.05 -0.19 -0.20 0.00 0.05 0.05 -0.02 0.16 0.01 15 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.02 16 6 0.05 -0.04 0.13 -0.01 0.01 -0.04 0.00 -0.04 -0.01 17 1 0.05 -0.19 0.20 0.00 0.06 -0.05 -0.01 -0.15 0.03 18 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.02 0.00 19 8 0.01 -0.04 0.01 -0.02 -0.16 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.04 -0.01 0.02 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 0.00 0.00 -0.01 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.01 0.00 -0.01 23 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 960.9033 1006.3112 1011.3075 Red. masses -- 1.7659 5.4218 1.7841 Frc consts -- 0.9607 3.2349 1.0751 IR Inten -- 13.2771 19.1171 7.5742 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.21 -0.06 0.19 -0.02 0.02 0.01 2 6 -0.01 -0.10 0.01 0.02 -0.03 -0.04 -0.05 0.09 0.04 3 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 4 6 -0.01 0.01 0.00 0.21 0.06 0.18 0.02 0.02 -0.01 5 1 0.07 0.06 0.00 0.16 -0.24 0.08 0.08 -0.02 -0.06 6 1 -0.09 0.02 0.02 0.15 0.24 0.08 -0.08 -0.01 0.05 7 6 0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 8 1 -0.48 0.12 0.31 0.08 -0.01 -0.03 -0.14 0.03 0.27 9 6 -0.03 0.04 0.12 0.00 0.01 0.03 -0.08 -0.06 -0.05 10 1 0.53 0.14 -0.35 0.08 0.01 -0.03 0.14 0.03 -0.27 11 1 -0.19 -0.12 0.01 -0.24 0.00 0.02 -0.48 0.00 0.34 12 1 0.09 -0.11 0.02 -0.23 0.00 0.02 0.49 0.00 -0.34 13 6 0.02 0.03 -0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 14 1 -0.06 0.06 -0.12 0.04 -0.12 0.00 0.02 -0.05 0.07 15 1 -0.01 0.06 0.09 0.02 0.04 0.00 0.04 -0.01 0.05 16 6 -0.02 0.04 0.07 -0.01 0.02 0.00 -0.02 -0.03 -0.08 17 1 0.06 0.09 0.12 0.04 0.12 0.00 -0.02 -0.05 -0.07 18 1 0.02 0.06 -0.10 0.02 -0.04 0.00 -0.04 -0.01 -0.05 19 8 0.00 -0.03 0.00 -0.05 0.16 -0.02 -0.01 -0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 0.01 -0.01 0.00 21 6 0.00 0.04 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 1 0.00 0.07 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1022.0244 1052.4520 1070.2660 Red. masses -- 2.7538 2.0066 2.0217 Frc consts -- 1.6948 1.3096 1.3644 IR Inten -- 5.2514 5.9234 95.9883 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 2 6 0.05 0.13 -0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 3 6 0.05 -0.13 -0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 4 6 0.01 -0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 5 1 -0.01 0.13 0.09 0.06 0.00 0.03 0.29 0.50 0.17 6 1 -0.01 -0.13 0.09 -0.06 0.00 -0.03 0.29 -0.50 0.16 7 6 -0.11 0.11 -0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 8 1 0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 9 6 -0.11 -0.11 -0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 10 1 0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 11 1 0.15 -0.17 0.32 0.13 0.07 -0.05 0.14 0.03 -0.08 12 1 0.15 0.16 0.33 -0.13 0.07 0.05 0.14 -0.03 -0.08 13 6 0.03 0.15 0.06 0.17 -0.02 -0.01 -0.01 -0.01 -0.02 14 1 0.04 0.17 0.06 -0.26 0.05 -0.37 0.00 0.12 0.05 15 1 0.05 0.32 0.23 -0.02 -0.12 0.44 -0.03 -0.10 -0.07 16 6 0.03 -0.15 0.06 -0.17 -0.02 0.01 -0.01 0.01 -0.02 17 1 0.03 -0.17 0.06 0.26 0.05 0.38 0.00 -0.12 0.05 18 1 0.05 -0.32 0.23 0.02 -0.12 -0.44 -0.03 0.10 -0.07 19 8 0.01 0.00 0.01 0.02 0.01 0.01 0.07 0.00 0.06 20 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.07 0.00 0.06 21 6 -0.04 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.12 22 1 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 23 1 -0.04 0.00 -0.04 0.00 0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1094.6594 1111.3759 1156.7992 Red. masses -- 3.1594 1.7154 1.4842 Frc consts -- 2.2305 1.2484 1.1702 IR Inten -- 0.6394 0.6257 6.7792 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.21 -0.01 0.01 0.00 -0.01 -0.01 -0.01 2 6 -0.02 -0.01 0.02 0.04 0.01 0.06 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 0.04 -0.01 0.06 0.00 0.00 0.00 4 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.01 0.01 -0.01 5 1 0.59 -0.11 -0.04 0.03 0.02 0.00 -0.02 -0.01 -0.01 6 1 -0.58 -0.11 0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 7 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 8 1 0.01 0.01 -0.02 0.13 0.47 0.10 0.01 0.02 0.01 9 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 10 1 -0.01 0.01 0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 11 1 -0.04 -0.03 0.02 0.10 -0.03 0.30 -0.02 0.00 -0.02 12 1 0.04 -0.03 -0.02 0.10 0.03 0.30 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 -0.01 -0.02 -0.02 15 1 0.01 0.04 -0.09 -0.01 -0.16 -0.12 0.01 0.03 0.01 16 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 17 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 -0.01 0.02 -0.02 18 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 0.01 -0.03 0.01 19 8 0.10 0.04 0.10 0.01 0.00 0.00 -0.02 0.01 0.05 20 8 -0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 23 1 0.00 0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1182.8282 1183.8541 1204.8059 Red. masses -- 1.1354 1.1723 1.8575 Frc consts -- 0.9359 0.9680 1.5886 IR Inten -- 45.4528 0.1771 210.5075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 2 6 -0.03 0.00 -0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 3 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 4 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 5 1 0.00 -0.03 -0.04 0.00 0.00 0.00 -0.31 -0.31 -0.18 6 1 0.00 0.03 -0.04 0.00 -0.01 0.01 -0.31 0.32 -0.18 7 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 -0.01 0.00 8 1 0.18 0.39 0.16 0.15 0.33 0.14 -0.10 -0.23 -0.09 9 6 0.01 -0.01 0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 10 1 0.16 -0.35 0.14 -0.17 0.38 -0.15 -0.10 0.23 -0.09 11 1 -0.17 0.02 -0.34 0.31 -0.05 0.48 0.10 0.00 0.17 12 1 -0.20 -0.02 -0.39 -0.28 -0.05 -0.43 0.10 0.00 0.17 13 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 14 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.04 -0.07 -0.27 -0.20 15 1 0.06 0.28 0.19 -0.02 -0.08 -0.05 0.02 0.02 0.02 16 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 17 1 -0.01 0.02 -0.05 0.01 -0.11 0.05 -0.07 0.27 -0.20 18 1 0.06 -0.29 0.20 0.01 -0.04 0.03 0.02 -0.02 0.02 19 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.04 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 23 1 -0.04 0.00 -0.05 0.00 0.02 0.00 -0.09 0.00 -0.09 37 38 39 A A A Frequencies -- 1207.9119 1234.2651 1298.8673 Red. masses -- 1.0524 1.1820 1.0937 Frc consts -- 0.9047 1.0609 1.0871 IR Inten -- 0.0162 22.3019 3.1527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 5 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.05 -0.06 -0.03 6 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.04 -0.06 0.03 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 8 1 0.00 -0.01 0.00 0.06 0.14 0.05 0.02 0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.00 -0.01 0.00 0.06 -0.14 0.05 -0.02 0.03 0.00 11 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 12 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 -0.04 0.00 0.01 0.05 -0.01 -0.02 14 1 0.00 0.01 0.00 0.10 0.41 0.33 0.03 0.51 0.21 15 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 16 6 0.00 0.00 0.00 -0.04 0.00 0.01 -0.05 -0.01 0.02 17 1 0.00 0.01 0.00 0.10 -0.41 0.33 -0.03 0.51 -0.20 18 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 19 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.04 0.00 23 1 0.00 0.71 0.00 -0.02 0.00 -0.03 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1305.6281 1315.3972 1368.8412 Red. masses -- 1.2676 1.9554 1.3181 Frc consts -- 1.2731 1.9934 1.4551 IR Inten -- 0.0024 5.9668 0.9324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 4 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 5 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.03 -0.02 8 1 0.01 0.01 0.00 0.09 0.15 0.09 0.10 0.24 0.09 9 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.03 0.02 10 1 -0.01 0.01 0.00 0.09 -0.15 0.09 -0.10 0.24 -0.08 11 1 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.16 -0.01 -0.27 12 1 0.00 0.00 0.00 0.02 0.02 -0.03 0.16 -0.01 0.27 13 6 0.01 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.07 14 1 0.01 0.07 0.04 -0.08 -0.22 -0.18 -0.09 -0.25 -0.19 15 1 -0.01 -0.06 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 16 6 -0.01 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.07 17 1 -0.01 0.07 -0.04 -0.08 0.24 -0.19 0.09 -0.25 0.19 18 1 0.01 -0.06 0.01 -0.09 0.41 -0.33 0.06 -0.36 0.27 19 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 43 44 45 A A A Frequencies -- 1401.7111 1452.3787 1464.4264 Red. masses -- 1.5837 2.5673 1.3329 Frc consts -- 1.8333 3.1908 1.6842 IR Inten -- 2.7236 80.6686 4.2600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 2 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 5 1 0.01 0.00 -0.01 -0.38 -0.15 -0.17 0.10 0.13 0.05 6 1 -0.01 0.00 0.01 -0.38 0.15 -0.17 -0.10 0.14 -0.05 7 6 0.01 0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 8 1 -0.20 -0.39 -0.16 0.04 0.07 0.00 0.00 -0.01 -0.01 9 6 -0.01 0.06 0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 10 1 0.20 -0.39 0.16 0.04 -0.06 0.00 0.00 -0.01 0.01 11 1 0.21 -0.05 0.30 -0.05 -0.03 -0.28 0.01 0.00 0.00 12 1 -0.21 -0.05 -0.30 -0.05 0.03 -0.28 -0.01 0.00 -0.01 13 6 0.03 0.04 0.09 0.01 0.07 0.00 0.00 0.01 0.00 14 1 -0.08 -0.15 -0.11 -0.03 -0.24 -0.17 0.02 -0.02 0.01 15 1 0.00 -0.22 -0.16 -0.06 -0.19 -0.11 -0.02 -0.05 0.00 16 6 -0.03 0.04 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 17 1 0.08 -0.15 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 18 1 0.00 -0.22 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 19 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 21 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 -0.01 0.01 0.00 0.70 0.00 23 1 0.00 -0.04 0.00 0.02 -0.01 -0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.1384 1522.7461 1538.6654 Red. masses -- 1.9341 1.1033 1.2528 Frc consts -- 2.5032 1.5072 1.7476 IR Inten -- 18.2783 1.4257 5.8905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.01 2 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 3 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 4 6 -0.02 0.08 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 5 1 0.12 0.04 0.07 -0.01 -0.01 0.00 0.06 0.03 0.05 6 1 0.12 -0.05 0.07 0.01 -0.01 0.00 0.06 -0.03 0.05 7 6 -0.03 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.05 -0.01 8 1 -0.20 -0.23 -0.17 -0.02 -0.07 -0.01 0.03 0.04 0.02 9 6 -0.03 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.05 -0.01 10 1 -0.20 0.23 -0.17 0.02 -0.07 0.01 0.03 -0.04 0.02 11 1 -0.31 0.00 -0.41 -0.01 -0.01 -0.02 0.00 -0.01 -0.03 12 1 -0.31 0.00 -0.41 0.01 -0.01 0.02 0.00 0.01 -0.03 13 6 -0.01 0.03 -0.01 -0.01 0.04 -0.03 -0.01 0.04 -0.05 14 1 -0.06 -0.04 -0.10 0.36 -0.25 0.20 0.36 -0.26 0.19 15 1 -0.01 -0.08 -0.17 -0.23 -0.27 0.36 -0.23 -0.26 0.35 16 6 -0.01 -0.03 -0.01 0.01 0.04 0.03 -0.01 -0.04 -0.05 17 1 -0.06 0.04 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.19 18 1 -0.01 0.09 -0.17 0.24 -0.27 -0.36 -0.23 0.26 0.35 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 23 1 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.3413 1582.0519 1600.3963 Red. masses -- 3.2664 1.0964 3.6333 Frc consts -- 4.6796 1.6168 5.4829 IR Inten -- 8.1463 7.2185 1.9231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.06 -0.09 -0.06 0.00 0.00 0.00 0.14 0.08 0.17 3 6 -0.06 0.09 -0.06 0.00 0.00 0.00 -0.15 0.08 -0.17 4 6 0.00 -0.14 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.10 -0.06 -0.15 0.00 0.00 -0.01 -0.02 0.00 0.01 6 1 -0.10 0.06 -0.15 0.00 0.00 -0.01 0.02 0.00 -0.01 7 6 0.08 0.24 0.06 0.00 0.00 0.00 -0.15 -0.12 -0.16 8 1 -0.16 -0.22 -0.10 0.00 0.00 0.00 0.09 0.44 0.04 9 6 0.08 -0.24 0.05 0.00 0.00 0.00 0.16 -0.12 0.16 10 1 -0.16 0.22 -0.10 0.00 0.00 0.00 -0.09 0.44 -0.04 11 1 -0.07 0.10 -0.02 0.00 0.00 0.00 0.14 0.10 0.25 12 1 -0.06 -0.10 -0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 13 6 -0.01 -0.02 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 14 1 0.26 -0.07 0.21 -0.04 0.03 -0.03 0.12 -0.07 0.10 15 1 -0.13 -0.06 0.35 0.03 0.05 -0.03 -0.05 -0.02 0.23 16 6 -0.01 0.02 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 17 1 0.26 0.07 0.21 -0.04 -0.03 -0.03 -0.11 -0.07 -0.09 18 1 -0.13 0.06 0.35 0.03 -0.05 -0.03 0.05 -0.02 -0.23 19 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 -0.02 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.01 0.00 -0.03 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3019.7915 3026.5218 3045.0551 Red. masses -- 1.0557 1.0732 1.0689 Frc consts -- 5.6720 5.7918 5.8396 IR Inten -- 106.8612 20.7502 72.7661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 0.03 0.02 -0.04 -0.02 -0.02 0.04 14 1 -0.01 0.00 0.01 -0.46 -0.22 0.47 0.44 0.21 -0.45 15 1 0.04 -0.01 0.01 0.13 -0.04 0.02 -0.20 0.07 -0.04 16 6 0.00 0.00 0.00 -0.03 0.02 0.04 -0.02 0.02 0.04 17 1 -0.01 0.00 0.01 0.46 -0.21 -0.47 0.45 -0.21 -0.45 18 1 0.04 0.01 0.01 -0.13 -0.04 -0.02 -0.20 -0.07 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.19 0.00 -0.83 0.00 0.00 0.00 0.01 0.00 -0.05 23 1 -0.51 0.00 0.11 0.00 0.00 0.00 0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3059.9218 3076.3519 3094.1373 Red. masses -- 1.1149 1.0904 1.0942 Frc consts -- 6.1503 6.0801 6.1718 IR Inten -- 84.9733 7.3326 36.4873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.01 0.00 14 1 0.01 0.00 -0.01 0.07 0.05 -0.09 0.13 0.07 -0.15 15 1 -0.05 0.02 -0.01 0.63 -0.25 0.18 0.59 -0.24 0.17 16 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 17 1 0.01 0.00 -0.01 -0.07 0.04 0.09 0.13 -0.07 -0.15 18 1 -0.05 -0.02 -0.01 -0.62 -0.24 -0.18 0.61 0.24 0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.09 0.00 0.49 0.00 0.00 0.00 -0.02 0.00 0.08 23 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 0.01 58 59 60 A A A Frequencies -- 3160.8366 3166.2376 3179.2634 Red. masses -- 1.0840 1.0873 1.0920 Frc consts -- 6.3811 6.4223 6.5033 IR Inten -- 6.0155 5.3240 48.3626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 8 1 0.24 -0.24 0.34 -0.14 0.14 -0.20 -0.26 0.26 -0.37 9 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 10 1 -0.24 -0.24 -0.34 -0.15 -0.15 -0.21 0.26 0.26 0.37 11 1 -0.05 0.51 0.05 -0.07 0.63 0.06 -0.05 0.47 0.04 12 1 0.05 0.52 -0.05 -0.07 -0.64 0.06 0.05 0.47 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 15 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 18 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3193.5473 3295.4845 3312.2559 Red. masses -- 1.0971 1.0899 1.1012 Frc consts -- 6.5925 6.9741 7.1178 IR Inten -- 31.1343 0.0938 1.6078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.04 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.05 5 1 0.00 0.00 0.00 0.18 -0.44 0.54 0.17 -0.42 0.51 6 1 0.00 0.00 0.00 -0.18 -0.42 -0.52 0.18 0.44 0.54 7 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.082381778.605891899.22412 X 0.99987 0.00000 0.01614 Y 0.00001 1.00000 -0.00026 Z -0.01614 0.00026 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09174 0.04870 0.04560 Rotational constants (GHZ): 1.91164 1.01469 0.95025 1 imaginary frequencies ignored. Zero-point vibrational energy 509306.8 (Joules/Mol) 121.72725 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.85 184.71 186.97 249.89 291.82 (Kelvin) 352.06 400.90 529.80 728.03 776.66 853.77 855.57 1014.16 1072.49 1122.47 1165.95 1199.54 1204.54 1227.78 1259.94 1330.28 1362.60 1382.03 1382.52 1447.86 1455.04 1470.46 1514.24 1539.87 1574.97 1599.02 1664.37 1701.82 1703.30 1733.44 1737.91 1775.83 1868.78 1878.51 1892.56 1969.45 2016.75 2089.65 2106.98 2132.46 2190.89 2213.79 2243.54 2276.22 2302.61 4344.80 4354.48 4381.15 4402.54 4426.18 4451.77 4547.73 4555.50 4574.25 4594.80 4741.46 4765.59 Zero-point correction= 0.193985 (Hartree/Particle) Thermal correction to Energy= 0.203316 Thermal correction to Enthalpy= 0.204260 Thermal correction to Gibbs Free Energy= 0.159529 Sum of electronic and zero-point Energies= -500.294659 Sum of electronic and thermal Energies= -500.285328 Sum of electronic and thermal Enthalpies= -500.284384 Sum of electronic and thermal Free Energies= -500.329115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.583 36.647 94.145 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.805 30.686 23.631 Vibration 1 0.603 1.953 3.566 Vibration 2 0.611 1.925 2.970 Vibration 3 0.612 1.923 2.947 Vibration 4 0.627 1.875 2.395 Vibration 5 0.639 1.836 2.107 Vibration 6 0.660 1.772 1.768 Vibration 7 0.679 1.713 1.542 Vibration 8 0.741 1.538 1.087 Vibration 9 0.861 1.237 0.643 Vibration 10 0.895 1.162 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.418837D-73 -73.377955 -168.958985 Total V=0 0.705718D+16 15.848631 36.492822 Vib (Bot) 0.888764D-87 -87.051214 -200.442827 Vib (Bot) 1 0.217590D+01 0.337639 0.777443 Vib (Bot) 2 0.158866D+01 0.201032 0.462894 Vib (Bot) 3 0.156884D+01 0.195578 0.450334 Vib (Bot) 4 0.115889D+01 0.064041 0.147460 Vib (Bot) 5 0.982037D+00 -0.007872 -0.018127 Vib (Bot) 6 0.799600D+00 -0.097127 -0.223644 Vib (Bot) 7 0.690496D+00 -0.160839 -0.370345 Vib (Bot) 8 0.495013D+00 -0.305383 -0.703171 Vib (Bot) 9 0.323069D+00 -0.490704 -1.129888 Vib (Bot) 10 0.293558D+00 -0.532306 -1.225681 Vib (Bot) 11 0.253339D+00 -0.596298 -1.373027 Vib (Bot) 12 0.252484D+00 -0.597765 -1.376406 Vib (V=0) 0.149752D+03 2.175372 5.008980 Vib (V=0) 1 0.273261D+01 0.436578 1.005257 Vib (V=0) 2 0.216549D+01 0.335556 0.772647 Vib (V=0) 3 0.214659D+01 0.331748 0.763879 Vib (V=0) 4 0.176215D+01 0.246043 0.566534 Vib (V=0) 5 0.160200D+01 0.204662 0.471251 Vib (V=0) 6 0.144306D+01 0.159284 0.366765 Vib (V=0) 7 0.135252D+01 0.131143 0.301967 Vib (V=0) 8 0.120359D+01 0.080478 0.185308 Vib (V=0) 9 0.109529D+01 0.039530 0.091022 Vib (V=0) 10 0.107981D+01 0.033346 0.076782 Vib (V=0) 11 0.106052D+01 0.025518 0.058758 Vib (V=0) 12 0.106013D+01 0.025360 0.058394 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639263D+06 5.805679 13.368071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000420909 -0.000360635 0.000581674 2 6 0.000264530 -0.000429257 -0.000312128 3 6 0.000337753 0.000413010 -0.000332584 4 6 -0.000535866 0.000353314 0.000616272 5 1 0.000303262 0.000379040 -0.000216157 6 1 0.000331912 -0.000379382 -0.000240678 7 6 0.000138190 -0.000045904 0.000330384 8 1 -0.000258577 0.000237900 -0.000422678 9 6 0.000077495 0.000053756 0.000316305 10 1 -0.000262448 -0.000234530 -0.000419907 11 1 0.000049857 -0.000462377 0.000030758 12 1 0.000072257 0.000457302 0.000019301 13 6 -0.000099656 -0.000029526 -0.000259198 14 1 -0.000358645 -0.000120353 0.000481976 15 1 0.000405577 -0.000113731 0.000123686 16 6 -0.000098409 0.000034597 -0.000286824 17 1 -0.000360790 0.000121160 0.000484090 18 1 0.000416797 0.000114632 0.000134787 19 8 0.000293430 -0.000029253 -0.000068260 20 8 0.000267458 0.000032078 -0.000062950 21 6 -0.000312033 0.000003720 -0.000128292 22 1 -0.000095077 -0.000000172 -0.000199276 23 1 -0.000156110 0.000004612 -0.000170299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616272 RMS 0.000288922 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. ITU= 0 Eigenvalues --- -0.10956 0.00146 0.00168 0.00208 0.00472 Eigenvalues --- 0.00508 0.01121 0.01576 0.01940 0.02127 Eigenvalues --- 0.02283 0.02908 0.03630 0.04143 0.04219 Eigenvalues --- 0.04538 0.05168 0.05304 0.05409 0.05934 Eigenvalues --- 0.05965 0.06426 0.07120 0.07547 0.08720 Eigenvalues --- 0.08783 0.09696 0.10492 0.11648 0.12856 Eigenvalues --- 0.13582 0.14666 0.15476 0.15979 0.17386 Eigenvalues --- 0.19079 0.19332 0.21422 0.22229 0.23040 Eigenvalues --- 0.24654 0.33201 0.37397 0.37429 0.42550 Eigenvalues --- 0.51063 0.54287 0.60008 0.62981 0.72463 Eigenvalues --- 0.75294 0.76585 0.77686 0.79931 0.84395 Eigenvalues --- 0.86822 0.87826 0.92393 0.97916 1.05810 Eigenvalues --- 1.07864 1.22724 1.24964 Eigenvalue 1 is -1.10D-01 should be greater than 0.000000 Eigenvector: X1 X4 X2 X3 Z1 1 0.40346 0.40282 -0.39581 -0.39484 -0.28640 Z4 Z2 Z3 Y4 Y1 1 -0.28587 0.16339 0.16277 0.13395 -0.13385 Angle between quadratic step and forces= 57.75 degrees. Linear search not attempted -- first point. TrRot= 0.000065 -0.000046 -0.000384 0.061005 0.000176 -0.061022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.42789 -0.00042 0.00000 -0.00413 -0.00437 1.42352 Y1 1.31475 -0.00036 0.00000 0.00145 0.00136 1.31611 Z1 -1.83583 0.00058 0.00000 0.00407 0.00342 -1.83241 X2 -2.24946 0.00026 0.00000 0.00127 0.00141 -2.24805 Y2 2.57754 -0.00043 0.00000 0.00001 0.00000 2.57754 Z2 0.15036 -0.00031 0.00000 0.00017 0.00015 0.15051 X3 -2.25348 0.00034 0.00000 0.00398 0.00403 -2.24945 Y3 -2.57774 0.00041 0.00000 0.00091 0.00090 -2.57684 Z3 0.14684 -0.00033 0.00000 -0.00119 -0.00115 0.14569 X4 1.42857 -0.00054 0.00000 -0.00542 -0.00570 1.42287 Y4 -1.31137 0.00035 0.00000 -0.00216 -0.00225 -1.31362 Z4 -1.83897 0.00062 0.00000 0.00478 0.00416 -1.83482 X5 0.94763 0.00030 0.00000 0.00523 0.00474 0.95237 Y5 2.53973 0.00038 0.00000 0.00310 0.00300 2.54272 Z5 -3.38818 -0.00022 0.00000 0.00089 0.00032 -3.38787 X6 0.94521 0.00033 0.00000 0.00650 0.00593 0.95114 Y6 -2.53411 -0.00038 0.00000 -0.00295 -0.00304 -2.53716 Z6 -3.39197 -0.00024 0.00000 -0.00004 -0.00057 -3.39254 X7 -3.98729 0.00014 0.00000 -0.00038 -0.00053 -3.98782 Y7 1.33163 -0.00005 0.00000 -0.00063 -0.00062 1.33100 Z7 -1.36544 0.00033 0.00000 -0.00099 -0.00069 -1.36613 X8 -5.01286 -0.00026 0.00000 0.00165 0.00126 -5.01161 Y8 2.35522 0.00024 0.00000 -0.00017 -0.00016 2.35506 Z8 -2.82277 -0.00042 0.00000 -0.00432 -0.00385 -2.82662 X9 -3.98858 0.00008 0.00000 0.00024 0.00004 -3.98854 Y9 -1.32699 0.00005 0.00000 0.00046 0.00047 -1.32652 Z9 -1.36760 0.00032 0.00000 -0.00134 -0.00101 -1.36861 X10 -5.01517 -0.00026 0.00000 0.00275 0.00228 -5.01289 Y10 -2.34714 -0.00023 0.00000 -0.00017 -0.00016 -2.34730 Z10 -2.82667 -0.00042 0.00000 -0.00485 -0.00433 -2.83099 X11 -2.05657 0.00005 0.00000 -0.00086 -0.00088 -2.05746 Y11 -4.61762 -0.00046 0.00000 -0.00141 -0.00142 -4.61904 Z11 -0.02760 0.00003 0.00000 0.00245 0.00247 -0.02513 X12 -2.05143 0.00007 0.00000 -0.00366 -0.00352 -2.05495 Y12 4.61771 0.00046 0.00000 0.00226 0.00225 4.61995 Z12 -0.01963 0.00002 0.00000 0.00323 0.00316 -0.01647 X13 -1.48826 -0.00010 0.00000 -0.00323 -0.00272 -1.49099 Y13 -1.47442 -0.00003 0.00000 -0.00027 -0.00027 -1.47468 Z13 2.67498 -0.00026 0.00000 0.00277 0.00267 2.67764 X14 -2.83618 -0.00036 0.00000 -0.00449 -0.00374 -2.83992 Y14 -2.16123 -0.00012 0.00000 -0.00025 -0.00021 -2.16144 Z14 4.09498 0.00048 0.00000 0.00410 0.00423 4.09921 X15 0.35087 0.00041 0.00000 -0.00181 -0.00122 0.34965 Y15 -2.24033 -0.00011 0.00000 0.00069 0.00067 -2.23966 Z15 3.23322 0.00012 0.00000 0.00399 0.00357 3.23679 X16 -1.48756 -0.00010 0.00000 -0.00323 -0.00267 -1.49023 Y16 1.46919 0.00003 0.00000 0.00103 0.00103 1.47023 Z16 2.67754 -0.00029 0.00000 0.00300 0.00286 2.68040 X17 -2.83696 -0.00036 0.00000 -0.00272 -0.00190 -2.83886 Y17 2.15422 0.00012 0.00000 0.00074 0.00078 2.15500 Z17 4.09694 0.00048 0.00000 0.00619 0.00628 4.10322 X18 0.35126 0.00042 0.00000 -0.00116 -0.00049 0.35078 Y18 2.23316 0.00011 0.00000 0.00006 0.00004 2.23320 Z18 3.23924 0.00013 0.00000 0.00229 0.00182 3.24106 X19 3.42598 0.00029 0.00000 0.00438 0.00435 3.43032 Y19 -2.16948 -0.00003 0.00000 0.00032 0.00021 -2.16927 Z19 -0.35545 -0.00007 0.00000 -0.00515 -0.00611 -0.36156 X20 3.42658 0.00027 0.00000 0.00480 0.00484 3.43142 Y20 2.16923 0.00003 0.00000 -0.00105 -0.00116 2.16806 Z20 -0.35101 -0.00006 0.00000 -0.00560 -0.00660 -0.35761 X21 4.53984 -0.00031 0.00000 0.00092 0.00112 4.54096 Y21 -0.00135 0.00000 0.00000 -0.00046 -0.00058 -0.00192 Z21 0.78859 -0.00013 0.00000 -0.00286 -0.00404 0.78455 X22 4.15626 -0.00010 0.00000 -0.00399 -0.00343 4.15283 Y22 -0.00355 0.00000 0.00000 -0.00005 -0.00014 -0.00369 Z22 2.82969 -0.00020 0.00000 -0.00413 -0.00524 2.82445 X23 6.58757 -0.00016 0.00000 0.00103 0.00117 6.58874 Y23 -0.00142 0.00000 0.00000 -0.00057 -0.00072 -0.00214 Z23 0.45167 -0.00017 0.00000 0.00003 -0.00151 0.45017 Item Value Threshold Converged? 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GORDON Job cpu time: 0 days 0 hours 4 minutes 56.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 15:17:49 2017.