Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043273/Gau-9897.inp" -scrdir="/home/scan-user-1/run/10043273/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9898. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1144414.cx1/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine 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=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-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 -1.1014 1.36595 0.28622 C -1.10147 -1.366 0.2859 H -0.96316 -2.44436 0.23783 H -0.96303 2.44432 0.23843 C -2.08254 -0.77843 -0.70684 H -1.88514 -1.17161 -1.71229 H -3.08614 -1.13916 -0.4463 C -2.0823 0.77868 -0.70686 H -1.88436 1.17177 -1.71224 H -3.08589 1.13974 -0.44677 C 0.75429 -0.69184 -0.88892 C 2.58789 -0.00006 0.20751 C 0.75431 0.69205 -0.88873 H 0.44644 -1.34328 -1.69468 H 2.85653 -0.00021 1.26782 H 3.49613 -0.00004 -0.42145 H 0.44637 1.34376 -1.69424 O 1.79724 -1.1441 -0.08412 O 1.79737 1.14405 -0.08389 C -0.81347 0.70515 1.46663 H -0.37283 1.24487 2.30008 C -0.81347 -0.70549 1.46646 H -0.37278 -1.24541 2.29976 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 -1.101397 1.365954 0.286220 2 6 0 -1.101472 -1.365995 0.285896 3 1 0 -0.963159 -2.444358 0.237829 4 1 0 -0.963028 2.444324 0.238433 5 6 0 -2.082544 -0.778431 -0.706840 6 1 0 -1.885144 -1.171610 -1.712289 7 1 0 -3.086138 -1.139161 -0.446300 8 6 0 -2.082303 0.778678 -0.706859 9 1 0 -1.884355 1.171769 -1.712239 10 1 0 -3.085894 1.139742 -0.446773 11 6 0 0.754289 -0.691835 -0.888924 12 6 0 2.587886 -0.000064 0.207506 13 6 0 0.754308 0.692051 -0.888734 14 1 0 0.446442 -1.343282 -1.694679 15 1 0 2.856534 -0.000214 1.267819 16 1 0 3.496131 -0.000039 -0.421453 17 1 0 0.446373 1.343757 -1.694242 18 8 0 1.797239 -1.144104 -0.084122 19 8 0 1.797366 1.144047 -0.083886 20 6 0 -0.813465 0.705146 1.466627 21 1 0 -0.372830 1.244866 2.300078 22 6 0 -0.813469 -0.705493 1.466459 23 1 0 -0.372780 -1.245406 2.299755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731949 0.000000 3 H 3.813126 1.088259 0.000000 4 H 1.088261 3.813129 4.888682 0.000000 5 C 2.558751 1.514351 2.218273 3.540199 0.000000 6 H 3.323782 2.155150 2.504577 4.210771 1.097490 7 H 3.278930 2.127549 2.584301 4.221116 1.097820 8 C 1.514356 2.558752 3.540181 2.218272 1.557109 9 H 2.155126 3.323506 4.210432 2.504668 2.203040 10 H 2.127599 3.279246 4.221428 2.584183 2.180306 11 C 3.009822 2.297508 2.700099 3.749081 2.843989 12 C 3.934846 3.934879 4.311080 4.311030 4.822323 13 C 2.297456 3.009855 3.749120 2.700039 3.200489 14 H 3.695907 2.513808 2.633236 4.479898 2.773203 15 H 4.300601 4.300621 4.650244 4.650210 5.375815 16 H 4.848093 4.848106 5.127828 5.127812 5.639943 17 H 2.513626 3.695880 4.479899 2.633038 3.445877 18 O 3.852225 2.930644 3.068242 4.538715 3.946417 19 O 2.930708 3.852312 4.538794 3.068287 4.374665 20 C 1.383088 2.401395 3.384040 2.134378 2.921561 21 H 2.145017 3.377047 4.267521 2.457115 4.007294 22 C 2.401408 1.383090 2.134383 3.384045 2.517757 23 H 3.377041 2.145032 2.457147 4.267499 3.490125 6 7 8 9 10 6 H 0.000000 7 H 1.745327 0.000000 8 C 2.203040 2.180294 0.000000 9 H 2.343379 2.896080 1.097494 0.000000 10 H 2.895804 2.278903 1.097819 1.745315 0.000000 11 C 2.806193 3.891644 3.200283 3.333663 4.277520 12 C 5.006609 5.824050 4.822154 5.005952 5.824004 13 C 3.334394 4.277629 2.843755 2.805500 3.891389 14 H 2.337964 3.752231 3.445730 3.429053 4.494449 15 H 5.721601 6.288939 5.375699 5.721042 6.289020 16 H 5.656585 6.680156 5.639750 5.655872 6.680030 17 H 3.429777 4.494538 2.772804 2.337134 3.751628 18 O 4.026367 4.896792 4.374441 4.644154 5.403004 19 O 4.644873 5.403054 3.946317 4.025838 4.896727 20 C 3.843984 3.496541 2.517816 3.386699 3.002317 21 H 4.921945 4.537424 3.490172 4.288209 3.862248 22 C 3.386767 3.001956 2.921646 3.843830 3.497036 23 H 4.288262 3.861919 4.007382 4.921757 4.537988 11 12 13 14 15 11 C 0.000000 12 C 2.245614 0.000000 13 C 1.383886 2.245612 0.000000 14 H 1.080923 3.163594 2.210635 0.000000 15 H 3.090196 1.093817 3.090195 4.048305 0.000000 16 H 2.866149 1.104762 2.866171 3.567353 1.806301 17 H 2.210652 3.163634 1.080920 2.687039 4.048326 18 O 1.392838 1.420914 2.259772 2.111449 2.063573 19 O 2.259770 1.420852 1.392857 3.256755 2.063559 20 C 3.155634 3.694847 2.829454 3.972062 3.742452 21 H 3.897556 3.833347 3.427035 4.829886 3.611727 22 C 2.829467 3.694835 3.155628 3.462217 3.742432 23 H 3.427010 3.833266 3.897503 4.078751 3.611629 16 17 18 19 20 16 H 0.000000 17 H 3.567465 0.000000 18 O 2.075792 3.256805 0.000000 19 O 2.075738 2.111472 2.288151 0.000000 20 C 4.757599 3.462096 3.555323 3.068088 0.000000 21 H 4.891358 4.078660 4.012579 3.225399 1.086323 22 C 4.757576 3.971984 3.067976 3.555394 1.410639 23 H 4.891256 4.829781 3.225231 4.012576 2.166324 21 22 23 21 H 0.000000 22 C 2.166330 0.000000 23 H 2.490272 1.086322 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 -1.101397 1.365954 0.286220 2 6 0 -1.101472 -1.365995 0.285896 3 1 0 -0.963159 -2.444358 0.237829 4 1 0 -0.963028 2.444324 0.238433 5 6 0 -2.082544 -0.778431 -0.706840 6 1 0 -1.885144 -1.171610 -1.712289 7 1 0 -3.086138 -1.139161 -0.446300 8 6 0 -2.082303 0.778678 -0.706859 9 1 0 -1.884355 1.171769 -1.712239 10 1 0 -3.085894 1.139742 -0.446773 11 6 0 0.754289 -0.691835 -0.888924 12 6 0 2.587886 -0.000064 0.207506 13 6 0 0.754308 0.692051 -0.888734 14 1 0 0.446442 -1.343282 -1.694679 15 1 0 2.856534 -0.000214 1.267819 16 1 0 3.496131 -0.000039 -0.421453 17 1 0 0.446373 1.343757 -1.694242 18 8 0 1.797239 -1.144104 -0.084122 19 8 0 1.797366 1.144047 -0.083886 20 6 0 -0.813465 0.705146 1.466627 21 1 0 -0.372830 1.244866 2.300078 22 6 0 -0.813469 -0.705493 1.466459 23 1 0 -0.372780 -1.245406 2.299755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547035 0.9995141 0.9277732 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.081338180188 2.581279244350 0.540877851618 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 -2.081338180188 2.581279244350 0.540877851618 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 -2.081338180188 2.581279244350 0.540877851618 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.081338180188 2.581279244350 0.540877851618 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.081480475535 -2.581356174645 0.540265580351 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 -2.081480475535 -2.581356174645 0.540265580351 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 -2.081480475535 -2.581356174645 0.540265580351 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.081480475535 -2.581356174645 0.540265580351 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -1.820107008286 -4.619166945132 0.449432114321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -1.820107008286 -4.619166945132 0.449432114321 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 -1.820107008286 -4.619166945132 0.449432114321 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 -1.819858441537 4.619103185609 0.450573508906 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 -1.819858441537 4.619103185609 0.450573508906 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 -1.819858441537 4.619103185609 0.450573508906 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 -3.935437750471 -1.471020925886 -1.335733581906 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 42 - 45 -3.935437750471 -1.471020925886 -1.335733581906 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 46 - 49 -3.935437750471 -1.471020925886 -1.335733581906 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 -3.935437750471 -1.471020925886 -1.335733581906 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 -3.562405893282 -2.214021597977 -3.235756832489 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 57 - 57 -3.562405893282 -2.214021597977 -3.235756832489 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 -3.562405893282 -2.214021597977 -3.235756832489 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 -5.831955633799 -2.152701625921 -0.843384335243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 -5.831955633799 -2.152701625921 -0.843384335243 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 -5.831955633799 -2.152701625921 -0.843384335243 0.1100000000D+01 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 66 - 66 -3.934982003939 1.471488643115 -1.335769486702 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 26 SP 3 bf 67 - 70 -3.934982003939 1.471488643115 -1.335769486702 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 27 SP 1 bf 71 - 74 -3.934982003939 1.471488643115 -1.335769486702 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 75 - 80 -3.934982003939 1.471488643115 -1.335769486702 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 81 - 81 -3.560914413963 2.214322937415 -3.235662346183 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 82 - 82 -3.560914413963 2.214322937415 -3.235662346183 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 P 1 bf 83 - 85 -3.560914413963 2.214322937415 -3.235662346183 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 86 - 86 -5.831494068578 2.153800927440 -0.844278175704 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 87 - 87 -5.831494068578 2.153800927440 -0.844278175704 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 P 1 bf 88 - 90 -5.831494068578 2.153800927440 -0.844278175704 0.1100000000D+01 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 91 - 91 1.425399722198 -1.307378789295 -1.679822475086 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 C11 Shell 36 SP 3 bf 92 - 95 1.425399722198 -1.307378789295 -1.679822475086 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 C11 Shell 37 SP 1 bf 96 - 99 1.425399722198 -1.307378789295 -1.679822475086 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 100 - 105 1.425399722198 -1.307378789295 -1.679822475086 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 4.890396033570 -0.000121432428 0.392129948794 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 40 SP 3 bf 107 - 110 4.890396033570 -0.000121432428 0.392129948794 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 41 SP 1 bf 111 - 114 4.890396033570 -0.000121432428 0.392129948794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 4.890396033570 -0.000121432428 0.392129948794 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 43 S 6 bf 121 - 121 1.425435913648 1.307786749836 -1.679463427121 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 44 SP 3 bf 122 - 125 1.425435913648 1.307786749836 -1.679463427121 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 45 SP 1 bf 126 - 129 1.425435913648 1.307786749836 -1.679463427121 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 46 D 1 bf 130 - 135 1.425435913648 1.307786749836 -1.679463427121 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 136 - 136 0.843653066429 -2.538435145619 -3.202478755289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 48 S 1 bf 137 - 137 0.843653066429 -2.538435145619 -3.202478755289 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 P 1 bf 138 - 140 0.843653066429 -2.538435145619 -3.202478755289 0.1100000000D+01 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 141 - 141 5.398067179686 -0.000404946995 2.395831133932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 142 - 142 5.398067179686 -0.000404946995 2.395831133932 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 52 P 1 bf 143 - 145 5.398067179686 -0.000404946995 2.395831133932 0.1100000000D+01 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 146 - 146 6.606730345138 -0.000074377406 -0.796430310020 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 147 - 147 6.606730345138 -0.000074377406 -0.796430310020 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 P 1 bf 148 - 150 6.606730345138 -0.000074377406 -0.796430310020 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 56 S 3 bf 151 - 151 0.843523231910 2.539332672779 -3.201652944969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 57 S 1 bf 152 - 152 0.843523231910 2.539332672779 -3.201652944969 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 58 P 1 bf 153 - 155 0.843523231910 2.539332672779 -3.201652944969 0.1100000000D+01 0.1000000000D+01 Atom O18 Shell 59 S 6 bf 156 - 156 3.396289498810 -2.162043553722 -0.158967103887 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 O18 Shell 60 SP 3 bf 157 - 160 3.396289498810 -2.162043553722 -0.158967103887 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 O18 Shell 61 SP 1 bf 161 - 164 3.396289498810 -2.162043553722 -0.158967103887 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 62 D 1 bf 165 - 170 3.396289498810 -2.162043553722 -0.158967103887 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 3.396529967989 2.161935186940 -0.158521128520 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 64 SP 3 bf 172 - 175 3.396529967989 2.161935186940 -0.158521128520 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 65 SP 1 bf 176 - 179 3.396529967989 2.161935186940 -0.158521128520 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 3.396529967989 2.161935186940 -0.158521128520 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 67 S 6 bf 186 - 186 -1.537225692172 1.332533038289 2.771523806959 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 C20 Shell 68 SP 3 bf 187 - 190 -1.537225692172 1.332533038289 2.771523806959 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 C20 Shell 69 SP 1 bf 191 - 194 -1.537225692172 1.332533038289 2.771523806959 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 70 D 1 bf 195 - 200 -1.537225692172 1.332533038289 2.771523806959 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 -0.704546105812 2.352455935458 4.346517942139 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 -0.704546105812 2.352455935458 4.346517942139 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 -0.704546105812 2.352455935458 4.346517942139 0.1100000000D+01 0.1000000000D+01 Atom C22 Shell 74 S 6 bf 206 - 206 -1.537233543271 -1.333188344078 2.771206332969 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 C22 Shell 75 SP 3 bf 207 - 210 -1.537233543271 -1.333188344078 2.771206332969 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 C22 Shell 76 SP 1 bf 211 - 214 -1.537233543271 -1.333188344078 2.771206332969 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 77 D 1 bf 215 - 220 -1.537233543271 -1.333188344078 2.771206332969 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -0.704452135332 -2.353476140945 4.345907560598 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -0.704452135332 -2.353476140945 4.345907560598 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -0.704452135332 -2.353476140945 4.345907560598 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2860186302 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=329172976. 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) = -500.508383899 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 9.17D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.17D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32862 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13047 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53150 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73180 0.73724 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00717 Alpha virt. eigenvalues -- 1.03543 1.05393 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17505 1.18894 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29163 1.29974 1.35117 1.35529 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43947 1.46726 1.52501 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63177 1.67227 1.69166 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89308 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94404 1.94934 1.96434 Alpha virt. eigenvalues -- 1.97911 2.00676 2.00979 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05551 2.08376 2.10160 2.14052 2.17035 Alpha virt. eigenvalues -- 2.17829 2.24471 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45239 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48474 2.49922 2.53074 2.54298 Alpha virt. eigenvalues -- 2.55441 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65630 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74493 2.76871 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78802 2.85034 2.86850 2.89115 2.92682 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05993 3.08745 3.13858 Alpha virt. eigenvalues -- 3.23253 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06088 4.19340 Alpha virt. eigenvalues -- 4.25304 4.38481 4.40766 4.48631 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04296 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 1 1 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00026 2 2S -0.00013 -0.00004 0.00008 -0.00039 0.00096 3 2PX 0.00004 0.00003 0.00004 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00003 0.00005 -0.00012 5 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 6 3S 0.00105 0.00018 -0.00056 0.00140 -0.00430 7 3PX -0.00011 -0.00013 -0.00021 0.00081 -0.00127 8 3PY -0.00042 -0.00004 0.00039 -0.00029 0.00142 9 3PZ -0.00030 -0.00022 -0.00034 -0.00002 -0.00039 10 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 11 4YY 0.00000 -0.00002 0.00004 -0.00022 0.00034 12 4ZZ 0.00000 0.00000 0.00002 -0.00011 0.00023 13 4XY 0.00001 0.00000 0.00002 -0.00007 0.00012 14 4XZ 0.00002 0.00000 -0.00002 -0.00009 0.00010 15 4YZ 0.00001 0.00001 0.00001 0.00000 -0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00026 17 2S 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3PY 0.09461 114 3PZ 0.26941 115 4XX -0.00121 116 4YY 0.00390 117 4ZZ -0.00471 118 4XY 0.02522 119 4XZ 0.01518 120 4YZ 0.01255 121 13 C 1S 1.99226 122 2S 0.70640 123 2PX 0.60574 124 2PY 0.75265 125 2PZ 0.64091 126 3S 0.47664 127 3PX 0.26582 128 3PY 0.16790 129 3PZ 0.24146 130 4XX -0.00765 131 4YY 0.00028 132 4ZZ -0.00840 133 4XY 0.01199 134 4XZ 0.01159 135 4YZ 0.01242 136 14 H 1S 0.53365 137 2S 0.33538 138 3PX 0.00314 139 3PY 0.00425 140 3PZ 0.00605 141 15 H 1S 0.54564 142 2S 0.33169 143 3PX 0.00209 144 3PY 0.00107 145 3PZ 0.00775 146 16 H 1S 0.54475 147 2S 0.35758 148 3PX 0.00574 149 3PY 0.00116 150 3PZ 0.00379 151 17 H 1S 0.53366 152 2S 0.33538 153 3PX 0.00314 154 3PY 0.00425 155 3PZ 0.00604 156 18 O 1S 1.99235 157 2S 0.89707 158 2PX 0.90385 159 2PY 0.96602 160 2PZ 1.04383 161 3S 1.02149 162 3PX 0.49057 163 3PY 0.56387 164 3PZ 0.60441 165 4XX 0.00234 166 4YY -0.00214 167 4ZZ -0.00825 168 4XY 0.00883 169 4XZ 0.00471 170 4YZ 0.00587 171 19 O 1S 1.99235 172 2S 0.89707 173 2PX 0.90385 174 2PY 0.96602 175 2PZ 1.04385 176 3S 1.02148 177 3PX 0.49057 178 3PY 0.56385 179 3PZ 0.60442 180 4XX 0.00234 181 4YY -0.00214 182 4ZZ -0.00825 183 4XY 0.00883 184 4XZ 0.00471 185 4YZ 0.00587 186 20 C 1S 1.99202 187 2S 0.70957 188 2PX 0.60571 189 2PY 0.74791 190 2PZ 0.71900 191 3S 0.49298 192 3PX 0.40006 193 3PY 0.19155 194 3PZ 0.20154 195 4XX -0.02170 196 4YY -0.00111 197 4ZZ -0.00426 198 4XY 0.00628 199 4XZ 0.00476 200 4YZ 0.01149 201 21 H 1S 0.53809 202 2S 0.36933 203 3PX 0.00385 204 3PY 0.00353 205 3PZ 0.00561 206 22 C 1S 1.99202 207 2S 0.70957 208 2PX 0.60572 209 2PY 0.74790 210 2PZ 0.71900 211 3S 0.49298 212 3PX 0.40006 213 3PY 0.19157 214 3PZ 0.20153 215 4XX -0.02170 216 4YY -0.00111 217 4ZZ -0.00426 218 4XY 0.00628 219 4XZ 0.00476 220 4YZ 0.01149 221 23 H 1S 0.53809 222 2S 0.36933 223 3PX 0.00385 224 3PY 0.00353 225 3PZ 0.00561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967479 -0.024130 0.000183 0.372388 -0.037164 0.001762 2 C -0.024130 4.967491 0.372389 0.000183 0.370076 -0.037310 3 H 0.000183 0.372389 0.641150 -0.000004 -0.051644 -0.001714 4 H 0.372388 0.000183 -0.000004 0.641150 0.005274 -0.000169 5 C -0.037164 0.370076 -0.051644 0.005274 4.967725 0.365189 6 H 0.001762 -0.037310 -0.001714 -0.000169 0.365189 0.660555 7 H 0.002361 -0.035079 -0.000861 -0.000116 0.378319 -0.043607 8 C 0.370085 -0.037159 0.005274 -0.051646 0.332937 -0.029229 9 H -0.037326 0.001758 -0.000169 -0.001709 -0.029229 -0.012933 10 H -0.035070 0.002365 -0.000116 -0.000865 -0.035252 0.004888 11 C -0.006196 0.111972 -0.008893 0.001023 -0.016306 -0.005760 12 C 0.001016 0.001017 -0.000071 -0.000071 0.000009 -0.000011 13 C 0.111975 -0.006189 0.001023 -0.008895 -0.008330 0.000505 14 H 0.001523 -0.024666 -0.000276 -0.000047 -0.002763 0.007389 15 H 0.000222 0.000222 0.000004 0.000004 -0.000003 -0.000001 16 H -0.000104 -0.000104 0.000000 0.000000 0.000003 0.000001 17 H -0.024674 0.001522 -0.000047 -0.000276 0.000206 -0.000488 18 O -0.000027 -0.020549 0.000674 -0.000014 0.000340 0.000146 19 O -0.020548 -0.000027 -0.000014 0.000674 0.000182 -0.000005 20 C 0.559894 -0.045036 0.007073 -0.037073 -0.028525 0.000902 21 H -0.047153 0.005745 -0.000153 -0.008520 -0.000059 0.000016 22 C -0.045030 0.559877 -0.037075 0.007073 -0.029267 0.003702 23 H 0.005744 -0.047153 -0.008519 -0.000153 0.005447 -0.000195 7 8 9 10 11 12 1 C 0.002361 0.370085 -0.037326 -0.035070 -0.006196 0.001016 2 C -0.035079 -0.037159 0.001758 0.002365 0.111972 0.001017 3 H -0.000861 0.005274 -0.000169 -0.000116 -0.008893 -0.000071 4 H -0.000116 -0.051646 -0.001709 -0.000865 0.001023 -0.000071 5 C 0.378319 0.332937 -0.029229 -0.035252 -0.016306 0.000009 6 H -0.043607 -0.029229 -0.012933 0.004888 -0.005760 -0.000011 7 H 0.635974 -0.035256 0.004891 -0.012370 0.002052 0.000000 8 C -0.035256 4.967741 0.365180 0.378312 -0.008329 0.000009 9 H 0.004891 0.365180 0.660590 -0.043611 0.000505 -0.000011 10 H -0.012370 0.378312 -0.043611 0.635980 0.000407 0.000000 11 C 0.002052 -0.008329 0.000505 0.000407 4.863864 -0.060596 12 C 0.000000 0.000009 -0.000011 0.000000 -0.060596 4.533652 13 C 0.000406 -0.016308 -0.005772 0.002053 0.509244 -0.060598 14 H -0.000261 0.000206 -0.000489 0.000013 0.375798 0.005298 15 H 0.000000 -0.000003 -0.000001 0.000000 0.004915 0.379871 16 H 0.000000 0.000003 0.000001 0.000000 0.004742 0.354450 17 H 0.000013 -0.002771 0.007401 -0.000262 -0.044831 0.005298 18 O -0.000026 0.000181 -0.000005 -0.000001 0.229504 0.265477 19 O -0.000001 0.000339 0.000147 -0.000026 -0.041711 0.265497 20 C 0.001869 -0.029268 0.003700 -0.005949 -0.027199 0.002103 21 H -0.000002 0.005447 -0.000195 -0.000057 0.000268 0.000110 22 C -0.005957 -0.028530 0.000902 0.001866 -0.014382 0.002103 23 H -0.000057 -0.000059 0.000016 -0.000001 -0.000075 0.000110 13 14 15 16 17 18 1 C 0.111975 0.001523 0.000222 -0.000104 -0.024674 -0.000027 2 C -0.006189 -0.024666 0.000222 -0.000104 0.001522 -0.020549 3 H 0.001023 -0.000276 0.000004 0.000000 -0.000047 0.000674 4 H -0.008895 -0.000047 0.000004 0.000000 -0.000276 -0.000014 5 C -0.008330 -0.002763 -0.000003 0.000003 0.000206 0.000340 6 H 0.000505 0.007389 -0.000001 0.000001 -0.000488 0.000146 7 H 0.000406 -0.000261 0.000000 0.000000 0.000013 -0.000026 8 C -0.016308 0.000206 -0.000003 0.000003 -0.002771 0.000181 9 H -0.005772 -0.000489 -0.000001 0.000001 0.007401 -0.000005 10 H 0.002053 0.000013 0.000000 0.000000 -0.000262 -0.000001 11 C 0.509244 0.375798 0.004915 0.004742 -0.044831 0.229504 12 C -0.060598 0.005298 0.379871 0.354450 0.005298 0.265477 13 C 4.863880 -0.044834 0.004914 0.004742 0.375788 -0.041710 14 H -0.044834 0.596145 -0.000319 0.000718 -0.000350 -0.033544 15 H 0.004914 -0.000319 0.635424 -0.069601 -0.000319 -0.033608 16 H 0.004742 0.000718 -0.069601 0.717098 0.000718 -0.049995 17 H 0.375788 -0.000350 -0.000319 0.000718 0.596145 0.002105 18 O -0.041710 -0.033544 -0.033608 -0.049995 0.002105 8.217367 19 O 0.229503 0.002105 -0.033608 -0.050003 -0.033540 -0.045898 20 C -0.014381 0.001154 -0.000030 0.000171 -0.000235 0.002490 21 H -0.000075 0.000012 0.000092 0.000002 -0.000106 -0.000014 22 C -0.027203 -0.000235 -0.000030 0.000171 0.001155 0.001434 23 H 0.000268 -0.000106 0.000092 0.000002 0.000012 0.000501 19 20 21 22 23 1 C -0.020548 0.559894 -0.047153 -0.045030 0.005744 2 C -0.000027 -0.045036 0.005745 0.559877 -0.047153 3 H -0.000014 0.007073 -0.000153 -0.037075 -0.008519 4 H 0.000674 -0.037073 -0.008520 0.007073 -0.000153 5 C 0.000182 -0.028525 -0.000059 -0.029267 0.005447 6 H -0.000005 0.000902 0.000016 0.003702 -0.000195 7 H -0.000001 0.001869 -0.000002 -0.005957 -0.000057 8 C 0.000339 -0.029268 0.005447 -0.028530 -0.000059 9 H 0.000147 0.003700 -0.000195 0.000902 0.000016 10 H -0.000026 -0.005949 -0.000057 0.001866 -0.000001 11 C -0.041711 -0.027199 0.000268 -0.014382 -0.000075 12 C 0.265497 0.002103 0.000110 0.002103 0.000110 13 C 0.229503 -0.014381 -0.000075 -0.027203 0.000268 14 H 0.002105 0.001154 0.000012 -0.000235 -0.000106 15 H -0.033608 -0.000030 0.000092 -0.000030 0.000092 16 H -0.050003 0.000171 0.000002 0.000171 0.000002 17 H -0.033540 -0.000235 -0.000106 0.001155 0.000012 18 O -0.045898 0.002490 -0.000014 0.001434 0.000501 19 O 8.217350 0.001433 0.000500 0.002490 -0.000014 20 C 0.001433 4.818130 0.376925 0.515916 -0.048274 21 H 0.000500 0.376925 0.643526 -0.048276 -0.007616 22 C 0.002490 0.515916 -0.048276 4.818166 0.376925 23 H -0.000014 -0.048274 -0.007616 0.376925 0.643521 Mulliken charges: 1 1 C -0.117212 2 C -0.117216 3 H 0.081785 4 H 0.081787 5 C -0.187164 6 H 0.086368 7 H 0.107706 8 C -0.187159 9 H 0.086358 10 H 0.107694 11 C 0.129984 12 C 0.305337 13 C 0.129993 14 H 0.117529 15 H 0.111763 16 H 0.086985 17 H 0.117534 18 O -0.494831 19 O -0.494825 20 C -0.055790 21 H 0.079583 22 C -0.055796 23 H 0.079584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035424 2 C -0.035430 5 C 0.006911 8 C 0.006893 11 C 0.247513 12 C 0.504086 13 C 0.247527 18 O -0.494831 19 O -0.494825 20 C 0.023793 22 C 0.023788 APT charges: 1 1 C 0.094565 2 C 0.094627 3 H -0.021803 4 H -0.021801 5 C 0.091076 6 H -0.044349 7 H -0.050454 8 C 0.091090 9 H -0.044360 10 H -0.050448 11 C 0.310164 12 C 0.807126 13 C 0.310223 14 H 0.011985 15 H -0.050822 16 H -0.126115 17 H 0.011995 18 O -0.645893 19 O -0.645960 20 C -0.070001 21 H 0.009611 22 C -0.070066 23 H 0.009613 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072764 2 C 0.072824 5 C -0.003727 8 C -0.003719 11 C 0.322149 12 C 0.630189 13 C 0.322217 18 O -0.645893 19 O -0.645960 20 C -0.060390 22 C -0.060453 Electronic spatial extent (au): = 1484.5343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= 0.0003 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4510 YY= -66.3478 ZZ= -62.1798 XY= -0.0005 XZ= 2.8321 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5418 YY= -2.3549 ZZ= 1.8131 XY= -0.0005 XZ= 2.8321 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8760 YYY= 0.0017 ZZZ= -0.9542 XYY= -4.1263 XXY= -0.0010 XXZ= 0.4495 XZZ= 10.9232 YZZ= -0.0013 YYZ= -2.7882 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8490 YYYY= -453.9214 ZZZZ= -375.3080 XXXY= -0.0069 XXXZ= 18.8837 YYYX= 0.0006 YYYZ= 0.0001 ZZZX= 10.4148 ZZZY= 0.0049 XXYY= -281.2540 XXZZ= -254.8953 YYZZ= -134.6244 XXYZ= -0.0019 YYXZ= 1.2664 ZZXY= -0.0005 N-N= 6.492860186302D+02 E-N=-2.463728602713D+03 KE= 4.958946517680D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168652 29.026211 2 O -19.168645 29.026442 3 O -10.286948 15.888969 4 O -10.237828 15.881346 5 O -10.237223 15.892869 6 O -10.186001 15.882232 7 O -10.185833 15.888495 8 O -10.185289 15.892288 9 O -10.185273 15.885727 10 O -10.169312 15.876961 11 O -10.168820 15.886701 12 O -1.102315 2.293203 13 O -1.006620 2.786100 14 O -0.831091 1.397119 15 O -0.761223 1.736977 16 O -0.736252 1.479451 17 O -0.730189 1.516979 18 O -0.641482 1.873023 19 O -0.607599 1.687631 20 O -0.606646 1.521526 21 O -0.585230 1.409150 22 O -0.528298 1.343725 23 O -0.500148 1.235648 24 O -0.494168 0.985927 25 O -0.470212 1.375189 26 O -0.452818 1.139072 27 O -0.450784 1.552645 28 O -0.439632 1.445033 29 O -0.408828 1.373796 30 O -0.396872 1.221318 31 O -0.388219 1.327119 32 O -0.379311 1.734893 33 O -0.362452 1.610012 34 O -0.351007 2.008512 35 O -0.345860 1.369696 36 O -0.328623 2.072702 37 O -0.322255 1.466465 38 O -0.316974 1.375523 39 O -0.274829 1.485610 40 O -0.196860 1.364817 41 O -0.190926 1.730224 42 V -0.005200 1.487569 43 V 0.014633 1.606583 44 V 0.080985 0.916315 45 V 0.108332 1.696303 46 V 0.112366 1.189551 47 V 0.119721 0.933918 48 V 0.130475 1.026718 49 V 0.133628 1.176905 50 V 0.144415 1.764272 51 V 0.154328 1.482243 52 V 0.169335 1.329702 53 V 0.171399 1.174385 54 V 0.174999 1.491880 55 V 0.179412 1.648371 56 V 0.197285 1.279423 57 V 0.203284 1.209701 58 V 0.211852 2.231794 59 V 0.242207 1.370286 60 V 0.242295 1.417792 61 V 0.247984 1.298547 62 V 0.304657 1.654462 63 V 0.315374 1.455463 64 V 0.326510 1.785950 65 V 0.374441 2.399201 66 V 0.432947 1.965928 67 V 0.468332 1.801579 68 V 0.479461 1.845992 69 V 0.483600 1.697226 70 V 0.501958 1.973032 71 V 0.528599 2.056937 72 V 0.531495 2.121387 73 V 0.545313 2.658194 74 V 0.568190 2.009648 75 V 0.571701 2.111213 76 V 0.574406 1.878283 77 V 0.579848 2.302171 78 V 0.604814 2.032071 79 V 0.617118 1.909312 80 V 0.643113 2.544359 81 V 0.649920 2.596736 82 V 0.678482 2.400209 83 V 0.685252 2.202228 84 V 0.719080 2.403492 85 V 0.731803 2.492668 86 V 0.737241 2.069734 87 V 0.756622 2.594932 88 V 0.793088 2.648112 89 V 0.800032 2.447536 90 V 0.812033 2.574509 91 V 0.825482 2.484889 92 V 0.832385 2.418414 93 V 0.834012 2.608177 94 V 0.842917 2.339087 95 V 0.846805 2.592462 96 V 0.866878 2.402250 97 V 0.868541 2.574898 98 V 0.878261 2.663511 99 V 0.883184 2.364496 100 V 0.885867 2.456096 101 V 0.903836 2.566375 102 V 0.934204 2.494667 103 V 0.937536 2.627609 104 V 0.962588 2.426020 105 V 0.972531 2.799647 106 V 1.007173 2.574874 107 V 1.035428 2.338764 108 V 1.053928 2.686140 109 V 1.108612 2.434385 110 V 1.109248 2.619840 111 V 1.127813 2.504026 112 V 1.139311 2.850244 113 V 1.175049 2.704158 114 V 1.188939 2.358164 115 V 1.243601 2.394487 116 V 1.268578 2.649653 117 V 1.291627 2.452611 118 V 1.299744 2.987053 119 V 1.351165 2.490895 120 V 1.355294 2.457220 121 V 1.392040 2.506869 122 V 1.418917 2.577454 123 V 1.439473 2.598812 124 V 1.467258 2.603693 125 V 1.525011 2.817971 126 V 1.534540 2.746154 127 V 1.587126 2.711128 128 V 1.612280 2.746533 129 V 1.631771 2.760340 130 V 1.672265 2.689889 131 V 1.691661 2.728344 132 V 1.692862 2.837446 133 V 1.726028 3.017919 134 V 1.750137 2.893510 135 V 1.828636 3.038874 136 V 1.842192 3.113475 137 V 1.848384 3.109172 138 V 1.874972 3.088028 139 V 1.878891 3.123779 140 V 1.893085 3.191106 141 V 1.894648 3.092100 142 V 1.928987 3.059654 143 V 1.929184 3.275168 144 V 1.944041 3.357059 145 V 1.949335 3.788453 146 V 1.964335 3.320507 147 V 1.979106 3.229046 148 V 2.006760 3.315996 149 V 2.009789 3.273746 150 V 2.044183 3.267796 151 V 2.044603 3.196605 152 V 2.055508 3.261409 153 V 2.083763 3.244352 154 V 2.101600 3.397199 155 V 2.140518 3.307202 156 V 2.170353 3.340988 157 V 2.178294 3.509454 158 V 2.244715 3.494188 159 V 2.249624 3.395905 160 V 2.263736 3.201326 161 V 2.276990 3.444307 162 V 2.299894 3.589990 163 V 2.320200 3.622392 164 V 2.337363 3.579480 165 V 2.366579 3.509947 166 V 2.375496 3.514815 167 V 2.383440 3.645311 168 V 2.419302 3.546164 169 V 2.429237 3.603348 170 V 2.452390 3.675905 171 V 2.454873 3.503474 172 V 2.477348 3.674510 173 V 2.484737 3.736535 174 V 2.499221 3.522370 175 V 2.530744 3.789701 176 V 2.542981 3.702097 177 V 2.554411 3.743702 178 V 2.555990 3.726665 179 V 2.584065 3.741527 180 V 2.591346 3.878036 181 V 2.595238 3.655180 182 V 2.613088 3.790484 183 V 2.626674 3.924494 184 V 2.656297 3.980213 185 V 2.706835 3.819812 186 V 2.731839 4.060915 187 V 2.740729 3.978027 188 V 2.744934 4.004050 189 V 2.768715 3.983273 190 V 2.774757 3.824964 191 V 2.778277 4.075508 192 V 2.788024 4.224865 193 V 2.850343 4.226672 194 V 2.868502 4.589962 195 V 2.891148 4.105074 196 V 2.926821 4.213280 197 V 2.962953 4.313971 198 V 2.982408 4.342964 199 V 3.059932 4.618648 200 V 3.087451 4.566734 201 V 3.138585 4.927176 202 V 3.232527 4.930053 203 V 3.242781 5.004754 204 V 3.254921 4.780668 205 V 3.272154 5.058910 206 V 3.283261 5.042699 207 V 3.332028 5.049401 208 V 3.357357 5.092828 209 V 3.408570 5.023719 210 V 3.416185 5.059393 211 V 3.468043 5.253456 212 V 3.543189 5.190231 213 V 3.646188 5.823334 214 V 3.760948 5.663583 215 V 4.060880 10.844883 216 V 4.193398 10.096438 217 V 4.253035 10.755350 218 V 4.384810 10.037682 219 V 4.407664 10.112855 220 V 4.486309 10.199618 221 V 4.505336 9.839881 222 V 4.582548 10.331113 223 V 4.693472 10.338317 224 V 4.780078 10.414948 225 V 5.042960 11.563841 Total kinetic energy from orbitals= 4.958946517680D+02 Exact polarizability: 114.279 0.000 96.973 -1.759 -0.001 95.988 Approx polarizability: 164.578 0.004 178.095 -17.138 0.000 168.039 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 --- -522.9986 -5.7957 -4.5462 -4.4763 -0.0009 -0.0007 Low frequencies --- 0.0003 66.2148 109.5263 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1742455 6.5679346 5.5758333 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 -- -522.9986 66.2048 109.5256 Red. masses -- 7.0509 3.4197 2.2777 Frc consts -- 1.1363 0.0088 0.0161 IR Inten -- 0.5182 0.3245 1.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 2 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 3 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 4 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 5 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 6 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 7 1 0.06 -0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 8 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 9 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 10 1 0.06 0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 11 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 12 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 13 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 14 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 15 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.56 0.00 0.35 16 1 -0.01 0.00 0.01 0.00 0.02 0.00 0.13 0.00 0.62 17 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 18 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 19 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 20 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 21 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.10 0.00 -0.03 22 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 23 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.10 0.00 -0.03 4 5 6 A A A Frequencies -- 132.0013 162.5646 167.0916 Red. masses -- 4.3935 2.6097 4.6877 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0197 0.0411 1.0333 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 -0.03 0.00 0.08 2 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 -0.03 0.00 0.08 3 1 -0.31 -0.11 0.16 -0.05 0.02 0.13 -0.03 0.00 0.10 4 1 0.31 -0.11 -0.16 0.05 0.02 -0.13 -0.03 0.00 0.10 5 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 0.08 0.00 -0.03 6 1 -0.22 -0.16 0.12 0.40 0.13 -0.09 0.18 0.00 -0.01 7 1 -0.20 0.19 0.12 0.09 -0.18 -0.39 0.05 0.00 -0.14 8 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 0.08 0.00 -0.04 9 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 0.19 0.00 -0.01 10 1 0.20 0.19 -0.12 -0.09 -0.18 0.39 0.05 0.00 -0.15 11 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 -0.03 0.00 0.05 12 6 0.00 0.08 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 13 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 -0.03 0.00 0.05 14 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 -0.13 0.02 0.08 15 1 0.00 0.00 0.00 0.00 -0.09 0.00 -0.19 0.00 0.07 16 1 0.00 0.17 0.00 0.00 0.11 0.00 0.23 0.00 0.24 17 1 0.00 0.04 0.03 0.01 -0.04 0.01 -0.13 -0.02 0.08 18 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 0.14 -0.02 -0.20 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 0.14 0.02 -0.20 20 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 -0.22 0.00 0.13 21 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 -0.38 0.00 0.21 22 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 -0.22 0.00 0.13 23 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 -0.38 0.00 0.21 7 8 9 A A A Frequencies -- 233.0342 265.3187 391.5412 Red. masses -- 4.1751 4.0960 3.2643 Frc consts -- 0.1336 0.1699 0.2948 IR Inten -- 0.0766 0.7661 3.5949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 3 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 4 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 5 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 6 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.18 0.01 -0.06 7 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.06 -0.02 -0.30 8 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 9 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.18 -0.01 -0.06 10 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.06 0.02 -0.30 11 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.10 0.00 0.17 12 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.04 0.00 0.01 13 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.10 0.00 0.17 14 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 15 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.02 16 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 17 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 18 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 21 1 -0.08 -0.03 0.06 0.01 0.01 0.09 0.33 0.02 -0.16 22 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 23 1 0.08 -0.03 -0.06 0.01 -0.01 0.09 0.33 -0.02 -0.16 10 11 12 A A A Frequencies -- 527.8763 548.8419 582.5878 Red. masses -- 3.2739 5.4730 3.7755 Frc consts -- 0.5375 0.9713 0.7550 IR Inten -- 2.8736 0.0042 1.3024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.05 -0.08 -0.06 -0.16 0.07 -0.03 -0.03 2 6 0.09 0.02 -0.05 0.08 -0.06 0.16 -0.07 -0.03 0.03 3 1 -0.04 0.00 0.02 -0.09 -0.07 -0.10 -0.04 -0.03 -0.02 4 1 0.04 0.00 -0.02 0.09 -0.07 0.10 0.04 -0.03 0.02 5 6 0.01 -0.02 0.01 0.16 0.21 0.14 -0.03 0.01 0.00 6 1 -0.14 -0.05 -0.01 0.25 0.16 0.18 0.10 0.03 0.01 7 1 0.07 -0.03 0.20 0.17 0.13 0.06 -0.07 0.02 -0.16 8 6 -0.01 -0.02 -0.01 -0.16 0.21 -0.14 0.03 0.01 0.00 9 1 0.14 -0.05 0.01 -0.25 0.16 -0.18 -0.10 0.03 -0.01 10 1 -0.07 -0.03 -0.20 -0.17 0.13 -0.06 0.07 0.02 0.16 11 6 -0.12 0.01 0.10 0.01 0.02 -0.02 -0.20 0.01 0.22 12 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 13 6 0.12 0.01 -0.10 -0.01 0.02 0.02 0.20 0.01 -0.22 14 1 -0.05 0.05 0.03 0.00 0.04 -0.03 -0.36 -0.06 0.34 15 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 16 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 17 1 0.05 0.05 -0.03 0.00 0.04 0.03 0.36 -0.06 -0.34 18 8 0.03 0.01 -0.05 -0.02 0.01 0.00 0.04 0.01 -0.09 19 8 -0.03 0.01 0.05 0.02 0.01 0.00 -0.04 0.01 0.09 20 6 0.23 -0.03 -0.08 -0.07 -0.18 -0.20 -0.12 -0.03 0.03 21 1 0.52 -0.08 -0.20 -0.04 -0.02 -0.32 -0.27 -0.01 0.09 22 6 -0.23 -0.03 0.08 0.07 -0.18 0.20 0.12 -0.03 -0.03 23 1 -0.52 -0.08 0.20 0.04 -0.02 0.32 0.27 -0.01 -0.09 13 14 15 A A A Frequencies -- 596.8541 701.2095 744.3440 Red. masses -- 5.4456 1.1726 6.5396 Frc consts -- 1.1430 0.3397 2.1348 IR Inten -- 2.3501 18.3910 1.4469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 2 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 3 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 4 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 5 6 0.13 -0.05 0.13 0.00 -0.01 0.00 0.00 -0.01 0.01 6 1 -0.09 0.04 0.05 0.00 -0.02 0.00 0.06 0.03 0.01 7 1 0.09 0.10 0.21 0.00 0.00 0.01 -0.01 -0.03 -0.06 8 6 0.13 0.05 0.13 0.00 0.01 0.00 0.00 0.01 0.01 9 1 -0.09 -0.04 0.05 0.00 0.02 0.00 0.06 -0.03 0.01 10 1 0.09 -0.10 0.21 0.00 0.00 0.01 -0.01 0.03 -0.06 11 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 12 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 13 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 14 1 -0.21 0.01 0.16 -0.26 -0.07 0.21 0.01 -0.27 0.13 15 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 16 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 17 1 -0.21 -0.01 0.16 -0.26 0.07 0.21 0.01 0.27 0.13 18 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 20 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 21 1 -0.03 -0.21 -0.08 0.37 -0.03 -0.18 0.20 -0.05 -0.09 22 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 23 1 -0.03 0.21 -0.08 0.37 0.03 -0.18 0.20 0.05 -0.09 16 17 18 A A A Frequencies -- 777.7424 816.4919 817.5980 Red. masses -- 1.1463 1.5043 1.6577 Frc consts -- 0.4085 0.5909 0.6529 IR Inten -- 15.5569 26.7121 0.3212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.02 0.02 -0.02 -0.03 -0.06 0.01 2 6 -0.01 -0.04 0.01 -0.02 0.02 0.02 0.03 -0.06 -0.01 3 1 0.12 -0.02 -0.04 0.12 0.04 -0.07 -0.48 -0.14 0.29 4 1 0.12 0.02 -0.04 -0.12 0.04 0.07 0.48 -0.14 -0.29 5 6 -0.02 -0.02 0.03 -0.05 -0.01 -0.01 0.04 0.02 -0.01 6 1 0.20 0.11 0.02 0.09 0.02 0.01 -0.08 0.03 -0.04 7 1 -0.05 -0.11 -0.21 -0.10 0.01 -0.15 0.08 0.02 0.11 8 6 -0.02 0.02 0.03 0.05 -0.01 0.01 -0.04 0.02 0.01 9 1 0.20 -0.11 0.02 -0.09 0.02 -0.01 0.08 0.03 0.04 10 1 -0.05 0.11 -0.20 0.10 0.01 0.15 -0.08 0.02 -0.11 11 6 -0.01 -0.02 0.00 -0.11 -0.06 -0.02 -0.06 -0.06 -0.02 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.01 0.02 0.00 0.11 -0.06 0.02 0.06 -0.06 0.02 14 1 0.37 0.18 -0.33 0.37 0.20 -0.43 0.13 0.04 -0.19 15 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 16 1 0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.03 0.00 17 1 0.37 -0.18 -0.33 -0.37 0.20 0.44 -0.13 0.04 0.19 18 8 0.00 -0.01 0.00 0.02 0.01 0.01 -0.03 0.04 -0.02 19 8 0.00 0.01 0.00 -0.02 0.01 -0.01 0.03 0.04 0.02 20 6 -0.04 0.00 0.02 0.01 -0.01 -0.05 -0.07 0.04 0.07 21 1 0.28 -0.08 -0.09 -0.20 0.05 0.02 0.22 0.01 -0.06 22 6 -0.04 0.00 0.02 -0.01 -0.01 0.05 0.07 0.04 -0.07 23 1 0.28 0.08 -0.09 0.20 0.05 -0.02 -0.22 0.01 0.06 19 20 21 A A A Frequencies -- 833.5535 845.7660 866.0642 Red. masses -- 1.7079 1.8835 3.8555 Frc consts -- 0.6992 0.7938 1.7038 IR Inten -- 1.0436 1.4225 11.2073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.05 -0.07 -0.08 -0.02 0.01 -0.03 0.00 2 6 0.00 0.06 -0.05 -0.07 0.08 -0.02 -0.01 -0.03 0.00 3 1 -0.12 0.05 -0.11 -0.26 0.06 -0.03 -0.22 -0.06 0.12 4 1 -0.12 -0.05 -0.11 -0.26 -0.06 -0.03 0.22 -0.06 -0.12 5 6 0.00 0.10 0.12 0.12 0.10 0.04 0.01 0.00 -0.01 6 1 0.34 0.40 0.06 -0.14 -0.10 0.07 -0.03 0.00 -0.01 7 1 0.02 -0.22 -0.24 0.11 0.30 0.28 0.03 0.01 0.05 8 6 0.00 -0.10 0.12 0.12 -0.10 0.04 -0.01 0.01 0.01 9 1 0.34 -0.40 0.06 -0.14 0.10 0.07 0.03 0.00 0.01 10 1 0.02 0.22 -0.24 0.11 -0.30 0.28 -0.03 0.01 -0.05 11 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.10 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.10 14 1 -0.13 -0.08 0.12 0.17 0.10 -0.16 0.31 0.38 -0.15 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 16 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.03 0.00 17 1 -0.13 0.07 0.12 0.17 -0.10 -0.16 -0.31 0.38 0.15 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.10 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.10 20 6 -0.01 0.00 -0.06 -0.05 -0.01 -0.02 -0.04 0.01 0.03 21 1 -0.13 0.02 -0.01 0.26 0.02 -0.20 0.15 -0.01 -0.05 22 6 -0.01 0.00 -0.06 -0.05 0.01 -0.02 0.04 0.01 -0.03 23 1 -0.13 -0.02 -0.01 0.26 -0.02 -0.20 -0.15 -0.01 0.05 22 23 24 A A A Frequencies -- 923.1170 959.7863 960.8230 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7702 0.1632 0.7480 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.03 0.07 0.00 -0.01 -0.01 -0.10 0.00 2 6 -0.08 0.13 -0.03 0.07 0.00 -0.01 0.01 -0.10 0.00 3 1 -0.25 0.12 -0.08 -0.40 -0.08 0.36 -0.03 -0.11 0.10 4 1 0.25 0.12 0.08 -0.40 0.08 0.36 0.03 -0.11 -0.10 5 6 0.10 -0.04 0.10 -0.02 -0.03 -0.01 0.07 0.04 0.01 6 1 0.22 -0.25 0.21 0.01 0.02 -0.03 -0.09 0.05 -0.02 7 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 0.09 0.07 0.12 8 6 -0.10 -0.04 -0.10 -0.02 0.03 -0.01 -0.07 0.04 -0.01 9 1 -0.22 -0.25 -0.21 0.01 -0.02 -0.03 0.09 0.05 0.02 10 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 -0.09 0.07 -0.12 11 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 12 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 13 6 0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 14 1 0.05 0.03 -0.07 -0.08 -0.16 0.12 0.04 0.01 0.00 15 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 16 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 17 1 -0.05 0.03 0.07 -0.08 0.16 0.12 -0.04 0.01 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 20 6 0.02 -0.04 0.05 -0.06 -0.02 0.01 0.13 0.04 0.03 21 1 -0.09 -0.23 0.24 0.31 -0.09 -0.14 -0.53 0.12 0.32 22 6 -0.02 -0.04 -0.05 -0.06 0.02 0.01 -0.13 0.04 -0.03 23 1 0.09 -0.23 -0.24 0.31 0.09 -0.14 0.53 0.12 -0.32 25 26 27 A A A Frequencies -- 970.1122 1007.0409 1015.1296 Red. masses -- 3.5654 1.7362 5.8043 Frc consts -- 1.9770 1.0374 3.5241 IR Inten -- 62.0168 6.5484 2.2709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 2 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 3 1 0.07 -0.03 0.00 -0.50 -0.01 0.25 0.12 0.05 0.04 4 1 -0.07 -0.03 0.00 0.50 -0.01 -0.25 0.12 -0.05 0.04 5 6 0.03 0.01 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.02 6 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 7 1 0.02 0.03 0.02 -0.05 -0.04 -0.05 -0.01 0.04 -0.02 8 6 -0.03 0.01 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 9 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 10 1 -0.02 0.03 -0.02 0.05 -0.04 0.05 -0.01 -0.04 -0.02 11 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 12 6 0.00 0.35 0.00 0.00 0.02 0.00 0.39 0.00 0.14 13 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 14 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.13 -0.13 15 1 0.00 0.51 0.00 0.00 0.05 0.00 0.31 0.00 0.16 16 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.21 17 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 18 8 -0.06 -0.17 0.02 0.00 -0.02 0.00 0.00 -0.18 0.07 19 8 0.06 -0.17 -0.02 0.00 -0.02 0.00 0.00 0.18 0.07 20 6 0.02 0.02 0.02 0.00 -0.05 -0.10 0.01 -0.04 -0.03 21 1 0.02 0.02 0.02 -0.34 0.04 0.02 -0.08 -0.05 0.02 22 6 -0.02 0.02 -0.02 0.00 -0.05 0.10 0.01 0.04 -0.03 23 1 -0.02 0.02 -0.02 0.34 0.04 -0.02 -0.09 0.05 0.02 28 29 30 A A A Frequencies -- 1022.4390 1044.4234 1068.8792 Red. masses -- 2.8213 2.0373 1.8667 Frc consts -- 1.7377 1.3094 1.2565 IR Inten -- 4.5596 5.0423 80.0234 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 -0.04 -0.08 -0.04 0.04 0.04 0.00 -0.01 2 6 0.04 -0.13 -0.04 0.08 -0.04 -0.04 0.04 0.00 -0.01 3 1 -0.19 -0.16 -0.33 -0.12 -0.08 0.08 -0.14 -0.02 0.06 4 1 -0.19 0.16 -0.33 0.12 -0.08 -0.08 -0.14 0.02 0.06 5 6 -0.03 0.15 -0.05 -0.09 0.01 0.15 -0.01 -0.01 -0.01 6 1 -0.18 0.31 -0.14 0.40 0.14 0.19 -0.03 0.06 -0.04 7 1 -0.04 0.19 -0.05 -0.21 -0.05 -0.40 0.05 -0.15 0.04 8 6 -0.03 -0.15 -0.05 0.09 0.01 -0.15 -0.01 0.01 -0.01 9 1 -0.18 -0.31 -0.14 -0.40 0.14 -0.19 -0.03 -0.06 -0.04 10 1 -0.04 -0.19 -0.05 0.21 -0.05 0.40 0.05 0.15 0.04 11 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.05 0.10 0.04 12 6 0.03 0.00 0.01 0.00 0.00 0.00 0.13 0.00 0.01 13 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.05 -0.10 0.04 14 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 15 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 16 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.12 17 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 18 8 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.09 0.00 -0.03 19 8 0.01 0.02 0.01 0.01 0.00 0.00 -0.09 0.00 -0.03 20 6 0.01 0.12 0.13 0.04 0.02 0.06 -0.01 0.04 0.01 21 1 0.18 0.10 0.07 0.06 0.02 0.05 0.03 0.10 -0.05 22 6 0.01 -0.12 0.13 -0.04 0.02 -0.06 -0.01 -0.04 0.01 23 1 0.18 -0.10 0.07 -0.06 0.02 -0.05 0.03 -0.10 -0.05 31 32 33 A A A Frequencies -- 1077.9284 1107.4479 1157.8950 Red. masses -- 3.0384 1.7213 1.5082 Frc consts -- 2.0800 1.2438 1.1913 IR Inten -- 1.2358 4.9620 8.3165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 3 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 4 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 5 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 6 1 -0.02 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 7 1 0.00 0.03 0.04 0.09 -0.24 0.07 0.01 -0.01 0.01 8 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 9 1 0.02 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 10 1 0.00 0.03 -0.04 0.09 0.24 0.07 0.01 0.01 0.01 11 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 12 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 13 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 14 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.12 -0.06 15 1 0.00 -0.01 0.00 0.03 0.00 0.00 0.71 0.00 0.01 16 1 0.00 -0.30 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 17 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.12 -0.06 18 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.02 0.02 -0.04 19 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.02 -0.02 -0.04 20 6 -0.01 0.00 -0.01 0.00 0.10 0.04 0.00 0.00 0.00 21 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 22 6 0.01 0.00 0.01 0.00 -0.10 0.04 0.00 0.00 0.00 23 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 34 35 36 A A A Frequencies -- 1181.5985 1185.4381 1196.5929 Red. masses -- 1.1238 1.1605 2.1787 Frc consts -- 0.9244 0.9608 1.8380 IR Inten -- 43.6347 0.0070 263.6596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.00 0.00 0.00 3 1 0.23 0.02 0.34 -0.24 -0.05 -0.49 0.11 0.00 0.15 4 1 0.23 -0.02 0.34 0.24 -0.05 0.49 0.11 0.00 0.15 5 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 6 1 -0.14 0.29 -0.14 0.02 -0.07 0.03 -0.03 0.08 -0.03 7 1 0.03 -0.01 0.04 0.04 -0.10 0.02 -0.05 0.12 -0.04 8 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 9 1 -0.14 -0.29 -0.14 -0.02 -0.07 -0.03 -0.03 -0.08 -0.03 10 1 0.03 0.01 0.04 -0.04 -0.10 -0.02 -0.05 -0.12 -0.04 11 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.07 -0.04 0.07 12 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.12 0.00 0.06 13 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.07 0.04 0.07 14 1 0.01 0.03 -0.05 -0.03 0.00 0.01 0.38 -0.38 0.22 15 1 -0.10 0.00 -0.01 0.00 -0.01 0.00 0.17 0.00 0.04 16 1 0.03 0.00 0.04 0.00 0.01 0.00 0.03 0.00 -0.06 17 1 0.01 -0.03 -0.05 0.03 0.00 -0.01 0.38 0.37 0.22 18 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.12 -0.03 -0.09 19 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.12 0.03 -0.09 20 6 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 21 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.02 0.18 -0.10 22 6 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 23 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.02 -0.18 -0.10 37 38 39 A A A Frequencies -- 1206.2714 1224.4294 1280.9836 Red. masses -- 1.0779 1.1058 1.0912 Frc consts -- 0.9241 0.9768 1.0549 IR Inten -- 0.3489 2.7657 3.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 3 1 0.00 0.00 0.00 -0.01 -0.02 0.13 -0.03 -0.01 -0.01 4 1 0.00 0.00 0.00 -0.01 0.02 0.13 0.03 -0.01 0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 -0.01 -0.03 6 1 0.00 0.00 0.00 0.14 -0.21 0.15 0.08 -0.42 0.14 7 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.49 -0.15 8 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 9 1 0.00 0.00 0.00 0.14 0.21 0.15 -0.08 -0.42 -0.13 10 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.49 0.15 11 6 -0.02 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.01 -0.01 12 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.00 0.03 0.01 0.00 -0.01 0.01 0.01 0.01 14 1 0.03 -0.08 0.02 -0.12 0.07 -0.02 0.01 -0.05 0.03 15 1 0.00 0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 16 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 17 1 -0.03 -0.08 -0.02 -0.12 -0.07 -0.02 -0.01 -0.05 -0.03 18 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 19 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 21 1 0.00 0.01 0.00 -0.02 0.18 -0.09 0.01 0.02 -0.01 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 23 1 0.00 0.01 0.00 -0.02 -0.18 -0.09 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1300.8711 1315.7696 1359.3638 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6178 8.6584 0.9236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 1 -0.01 0.00 0.01 0.06 -0.02 0.04 0.16 -0.01 0.28 4 1 0.01 0.00 -0.01 0.06 0.02 0.04 -0.16 -0.01 -0.28 5 6 0.00 0.00 0.00 -0.06 0.13 -0.05 -0.05 0.08 -0.05 6 1 0.00 0.05 -0.01 0.23 -0.42 0.23 0.18 -0.37 0.17 7 1 0.02 -0.04 0.02 0.13 -0.27 0.13 0.13 -0.29 0.13 8 6 0.00 0.00 0.00 -0.06 -0.13 -0.05 0.05 0.08 0.05 9 1 0.00 0.05 0.01 0.23 0.42 0.23 -0.18 -0.37 -0.17 10 1 -0.02 -0.04 -0.02 0.13 0.27 0.13 -0.13 -0.29 -0.13 11 6 -0.06 0.06 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.06 0.06 0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 14 1 0.36 -0.46 0.22 0.13 -0.07 0.02 -0.01 0.00 0.00 15 1 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 1 -0.36 -0.46 -0.22 0.13 0.07 0.02 0.01 0.00 0.00 18 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 21 1 0.00 0.02 -0.01 -0.04 0.14 -0.12 -0.03 0.22 -0.12 22 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 23 1 0.00 0.02 0.01 -0.04 -0.14 -0.12 0.03 0.22 0.12 43 44 45 A A A Frequencies -- 1396.4403 1452.0638 1455.9648 Red. masses -- 1.5739 1.3485 2.7890 Frc consts -- 1.8083 1.6753 3.4834 IR Inten -- 2.6860 4.8762 55.4162 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.07 2 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.07 0.06 0.07 3 1 0.16 0.05 0.33 0.01 0.00 0.01 -0.20 0.04 -0.15 4 1 -0.16 0.05 -0.33 -0.01 0.00 -0.01 -0.20 -0.04 -0.15 5 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 6 1 -0.10 0.22 -0.07 -0.01 0.00 0.00 -0.01 0.20 -0.10 7 1 -0.05 0.17 -0.08 -0.01 0.01 -0.02 -0.12 0.24 -0.04 8 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 9 1 0.10 0.22 0.07 0.01 0.00 0.00 -0.01 -0.20 -0.10 10 1 0.05 0.17 0.08 0.01 0.01 0.02 -0.12 -0.24 -0.04 11 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.22 -0.01 12 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.22 -0.01 14 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.40 -0.16 0.17 15 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 16 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 17 1 0.00 0.00 0.00 0.11 0.15 0.05 0.40 0.16 0.17 18 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 19 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 20 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.08 -0.05 21 1 -0.06 0.41 -0.26 0.00 0.01 -0.01 -0.02 -0.09 0.06 22 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.08 -0.05 23 1 0.06 0.41 0.26 0.00 0.01 0.01 -0.02 0.09 0.06 46 47 48 A A A Frequencies -- 1475.5975 1500.6882 1522.8933 Red. masses -- 1.8948 1.0932 1.1547 Frc consts -- 2.4308 1.4505 1.5778 IR Inten -- 13.3632 0.7425 8.9390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.13 0.00 0.00 0.01 0.00 -0.01 0.01 2 6 -0.06 0.01 -0.13 0.00 0.00 -0.01 0.00 0.01 0.01 3 1 0.21 0.01 0.47 0.01 0.00 0.02 -0.02 0.00 -0.02 4 1 0.21 -0.01 0.47 -0.01 0.00 -0.02 -0.02 0.00 -0.02 5 6 0.01 0.02 0.01 0.03 0.04 0.03 -0.04 -0.03 -0.04 6 1 0.12 -0.08 0.08 -0.45 -0.21 0.01 0.45 0.22 -0.02 7 1 0.06 -0.05 0.08 -0.01 -0.24 -0.43 0.01 0.24 0.42 8 6 0.01 -0.02 0.01 -0.03 0.04 -0.03 -0.04 0.03 -0.04 9 1 0.12 0.08 0.08 0.45 -0.21 -0.01 0.45 -0.22 -0.01 10 1 0.06 0.05 0.08 0.01 -0.24 0.43 0.01 -0.24 0.42 11 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 14 1 0.06 -0.03 0.05 0.02 -0.01 0.00 -0.07 0.03 -0.04 15 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 16 1 0.01 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 17 1 0.06 0.03 0.05 -0.02 -0.01 0.00 -0.07 -0.03 -0.04 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.02 0.12 0.03 -0.01 0.01 -0.02 0.00 0.02 -0.01 21 1 0.07 -0.25 0.27 0.00 -0.05 0.01 0.00 -0.01 0.01 22 6 0.02 -0.12 0.03 0.01 0.01 0.02 0.00 -0.02 -0.01 23 1 0.07 0.25 0.27 0.00 -0.05 -0.01 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 1558.5426 1565.1538 1606.7327 Red. masses -- 1.1611 3.7002 3.9084 Frc consts -- 1.6617 5.3406 5.9448 IR Inten -- 11.4321 9.1813 1.7507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.04 -0.09 0.11 0.09 -0.09 0.22 2 6 -0.01 -0.02 -0.02 0.04 0.09 0.11 -0.09 -0.09 -0.22 3 1 0.01 -0.02 0.00 -0.03 0.10 0.01 0.15 -0.11 0.25 4 1 0.01 0.02 0.00 -0.03 -0.10 0.01 -0.15 -0.11 -0.25 5 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.02 0.01 0.03 6 1 0.06 0.00 0.01 -0.27 0.02 -0.07 0.20 0.00 0.07 7 1 0.01 0.01 0.05 -0.06 0.00 -0.22 0.03 0.05 0.12 8 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 0.01 -0.03 9 1 0.06 0.00 0.01 -0.27 -0.02 -0.08 -0.20 0.00 -0.07 10 1 0.01 -0.01 0.05 -0.06 0.00 -0.22 -0.03 0.05 -0.12 11 6 0.01 0.02 0.00 0.01 -0.18 0.02 0.01 0.00 0.00 12 6 -0.08 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 13 6 0.01 -0.02 0.00 0.01 0.18 0.02 -0.01 0.00 0.00 14 1 0.00 0.00 0.02 -0.13 0.08 -0.17 -0.02 -0.01 0.02 15 1 0.66 0.00 -0.20 0.34 0.00 -0.09 0.00 0.00 0.00 16 1 0.38 0.00 0.58 0.18 0.00 0.27 0.00 0.00 0.00 17 1 0.00 0.00 0.02 -0.13 -0.08 -0.17 0.02 -0.01 -0.02 18 8 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 20 6 0.00 -0.04 0.02 -0.02 0.23 -0.11 -0.07 0.12 -0.22 21 1 0.00 0.04 -0.03 0.01 -0.20 0.16 -0.01 -0.45 0.09 22 6 0.00 0.04 0.02 -0.02 -0.23 -0.11 0.07 0.12 0.22 23 1 0.00 -0.04 -0.03 0.01 0.20 0.16 0.01 -0.45 -0.09 52 53 54 A A A Frequencies -- 2952.6756 3014.8035 3030.0709 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5058 5.6815 5.7371 IR Inten -- 202.8086 36.2576 74.7229 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 4 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 6 1 0.00 0.00 0.00 0.09 -0.14 -0.39 -0.10 0.16 0.43 7 1 0.01 0.00 0.00 -0.52 -0.17 0.15 0.48 0.16 -0.14 8 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 9 1 0.00 0.00 0.00 -0.09 -0.14 0.39 -0.10 -0.16 0.43 10 1 0.01 0.00 0.00 0.52 -0.17 -0.15 0.48 -0.16 -0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.04 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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 55 56 57 A A A Frequencies -- 3033.9425 3058.2004 3095.8833 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1879 IR Inten -- 2.6021 52.0563 40.0160 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 1 -0.10 0.20 0.52 -0.09 0.19 0.48 0.00 0.00 0.00 7 1 -0.38 -0.14 0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 8 6 -0.04 0.00 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 9 1 0.10 0.20 -0.52 -0.09 -0.19 0.48 0.00 0.00 0.00 10 1 0.39 -0.14 -0.09 -0.43 0.15 0.11 0.00 0.00 0.00 11 6 0.00 0.00 0.00 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 -0.01 0.00 -0.09 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 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.96 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 18 8 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 58 59 60 A A A Frequencies -- 3158.4341 3161.3392 3181.0515 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5055 IR Inten -- 16.7120 2.0163 26.5460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.30 0.02 4 1 0.09 0.63 -0.03 -0.09 -0.66 0.03 0.04 0.30 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 7 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 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 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 21 1 -0.12 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 22 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 23 1 0.12 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 61 62 63 A A A Frequencies -- 3196.8045 3234.7606 3254.3695 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7143 6.8815 IR Inten -- 22.7687 0.1549 7.2770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.20 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.03 -0.20 0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 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 0.00 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 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 14 1 0.00 0.00 0.00 0.21 0.43 0.52 0.21 0.43 0.51 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.21 -0.44 0.51 18 8 0.00 0.00 0.00 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 6 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.27 0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 923.281301805.618621945.23968 X 0.99964 0.00000 0.02682 Y 0.00000 1.00000 -0.00002 Z -0.02682 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95470 0.99951 0.92777 1 imaginary frequencies ignored. Zero-point vibrational energy 506373.1 (Joules/Mol) 121.02606 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.25 157.58 189.92 233.89 240.41 (Kelvin) 335.28 381.73 563.34 759.50 789.66 838.21 858.74 1008.88 1070.94 1119.00 1174.75 1176.34 1199.30 1216.87 1246.07 1328.16 1380.92 1382.41 1395.77 1448.91 1460.54 1471.06 1502.69 1537.88 1550.90 1593.37 1665.95 1700.05 1705.58 1721.63 1735.55 1761.68 1843.05 1871.66 1893.10 1955.82 2009.16 2089.19 2094.81 2123.05 2159.15 2191.10 2242.39 2251.90 2311.73 4248.24 4337.62 4359.59 4365.16 4400.06 4454.28 4544.28 4548.46 4576.82 4599.48 4654.09 4682.31 Zero-point correction= 0.192867 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157853 Sum of electronic and zero-point Energies= -500.315517 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350531 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.680 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.563 Vibrational 125.211 30.823 25.149 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.942 3.277 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.468 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.247028D-72 -72.607254 -167.184381 Total V=0 0.127456D+17 16.105362 37.083966 Vib (Bot) 0.519821D-86 -86.284147 -198.676590 Vib (Bot) 1 0.311679D+01 0.493707 1.136802 Vib (Bot) 2 0.187018D+01 0.271883 0.626034 Vib (Bot) 3 0.154364D+01 0.188546 0.434143 Vib (Bot) 4 0.124261D+01 0.094336 0.217217 Vib (Bot) 5 0.120722D+01 0.081785 0.188317 Vib (Bot) 6 0.844063D+00 -0.073625 -0.169528 Vib (Bot) 7 0.730139D+00 -0.136595 -0.314521 Vib (Bot) 8 0.458018D+00 -0.339117 -0.780847 Vib (Bot) 9 0.303566D+00 -0.517747 -1.192157 Vib (Bot) 10 0.286252D+00 -0.543252 -1.250884 Vib (Bot) 11 0.260883D+00 -0.583555 -1.343685 Vib (Bot) 12 0.250987D+00 -0.600349 -1.382354 Vib (V=0) 0.268206D+03 2.428469 5.591757 Vib (V=0) 1 0.365664D+01 0.563082 1.296544 Vib (V=0) 2 0.243586D+01 0.386653 0.890301 Vib (V=0) 3 0.212260D+01 0.326868 0.752640 Vib (V=0) 4 0.183944D+01 0.264685 0.609459 Vib (V=0) 5 0.180666D+01 0.256877 0.591482 Vib (V=0) 6 0.148104D+01 0.170567 0.392746 Vib (V=0) 7 0.138493D+01 0.141428 0.325650 Vib (V=0) 8 0.117807D+01 0.071172 0.163878 Vib (V=0) 9 0.108494D+01 0.035405 0.081523 Vib (V=0) 10 0.107614D+01 0.031870 0.073383 Vib (V=0) 11 0.106397D+01 0.026929 0.062005 Vib (V=0) 12 0.105946D+01 0.025084 0.057759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644634D+06 5.809313 13.376438 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001675 0.000001911 -0.000002463 2 6 -0.000001686 -0.000002078 0.000004289 3 1 0.000000823 -0.000000413 0.000000155 4 1 -0.000000597 -0.000000083 0.000000439 5 6 0.000001052 0.000002213 -0.000002575 6 1 0.000002073 0.000000742 -0.000001102 7 1 -0.000000171 0.000000365 -0.000001847 8 6 0.000000052 0.000000191 -0.000001832 9 1 -0.000000537 0.000000053 -0.000001290 10 1 0.000000507 -0.000001521 0.000000085 11 6 -0.000002294 0.000000772 -0.000002638 12 6 -0.000003468 -0.000021642 -0.000000766 13 6 0.000014364 -0.000001677 0.000004545 14 1 -0.000004188 -0.000000175 0.000001812 15 1 0.000000201 0.000001118 0.000002683 16 1 0.000001318 -0.000001889 0.000003689 17 1 0.000004601 -0.000000678 -0.000001527 18 8 0.000009991 0.000012134 0.000002034 19 8 -0.000020036 0.000011845 -0.000001477 20 6 -0.000000139 -0.000000076 0.000000564 21 1 -0.000001452 -0.000000390 0.000000126 22 6 0.000003278 -0.000000288 -0.000003269 23 1 -0.000002016 -0.000000434 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021642 RMS 0.000004948 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 --- -0.10508 0.00055 0.00112 0.00239 0.00419 Eigenvalues --- 0.00522 0.01063 0.01329 0.02064 0.02158 Eigenvalues --- 0.02192 0.02710 0.03537 0.03987 0.04111 Eigenvalues --- 0.04540 0.05169 0.05304 0.05377 0.05874 Eigenvalues --- 0.05903 0.06322 0.06890 0.07535 0.08500 Eigenvalues --- 0.09119 0.09681 0.10158 0.11601 0.12685 Eigenvalues --- 0.14273 0.14635 0.15586 0.16065 0.17640 Eigenvalues --- 0.18775 0.19311 0.20931 0.22143 0.23293 Eigenvalues --- 0.24690 0.33183 0.36718 0.36880 0.43075 Eigenvalues --- 0.52325 0.54182 0.59845 0.62430 0.71983 Eigenvalues --- 0.73904 0.74635 0.77855 0.80077 0.82765 Eigenvalues --- 0.85271 0.87830 0.92146 0.94617 1.06525 Eigenvalues --- 1.07670 1.24116 1.25305 Eigenvalue 1 is -1.05D-01 should be greater than 0.000000 Eigenvector: X13 X11 X1 X2 Z13 1 0.38862 0.38862 -0.33993 -0.33990 -0.32518 Z11 Z1 Z2 Y11 Y13 1 -0.32511 0.24699 0.24699 0.12356 -0.12349 Angle between quadratic step and forces= 82.48 degrees. Linear search not attempted -- first point. TrRot= 0.000011 -0.000001 -0.000041 -0.000002 0.000010 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.08134 0.00000 0.00000 0.00006 0.00009 -2.08125 Y1 2.58128 0.00000 0.00000 0.00006 0.00007 2.58135 Z1 0.54088 0.00000 0.00000 -0.00004 -0.00006 0.54081 X2 -2.08148 0.00000 0.00000 0.00005 0.00005 -2.08143 Y2 -2.58136 0.00000 0.00000 0.00004 0.00004 -2.58131 Z2 0.54027 0.00000 0.00000 0.00004 0.00002 0.54028 X3 -1.82011 0.00000 0.00000 0.00006 0.00005 -1.82005 Y3 -4.61917 0.00000 0.00000 0.00004 0.00004 -4.61913 Z3 0.44943 0.00000 0.00000 0.00007 0.00005 0.44948 X4 -1.81986 0.00000 0.00000 0.00010 0.00013 -1.81973 Y4 4.61910 0.00000 0.00000 0.00005 0.00006 4.61916 Z4 0.45057 0.00000 0.00000 -0.00012 -0.00014 0.45043 X5 -3.93544 0.00000 0.00000 0.00017 0.00016 -3.93528 Y5 -1.47102 0.00000 0.00000 0.00003 0.00004 -1.47098 Z5 -1.33573 0.00000 0.00000 -0.00010 -0.00010 -1.33583 X6 -3.56241 0.00000 0.00000 0.00056 0.00053 -3.56188 Y6 -2.21402 0.00000 0.00000 0.00030 0.00031 -2.21371 Z6 -3.23576 0.00000 0.00000 -0.00013 -0.00014 -3.23589 X7 -5.83196 0.00000 0.00000 0.00017 0.00016 -5.83179 Y7 -2.15270 0.00000 0.00000 -0.00026 -0.00024 -2.15294 Z7 -0.84338 0.00000 0.00000 -0.00050 -0.00048 -0.84386 X8 -3.93498 0.00000 0.00000 -0.00020 -0.00019 -3.93518 Y8 1.47149 0.00000 0.00000 0.00003 0.00004 1.47153 Z8 -1.33577 0.00000 0.00000 0.00024 0.00024 -1.33553 X9 -3.56091 0.00000 0.00000 -0.00079 -0.00081 -3.56172 Y9 2.21432 0.00000 0.00000 0.00029 0.00030 2.21463 Z9 -3.23566 0.00000 0.00000 0.00023 0.00023 -3.23544 X10 -5.83149 0.00000 0.00000 -0.00016 -0.00015 -5.83164 Y10 2.15380 0.00000 0.00000 -0.00030 -0.00028 2.15352 Z10 -0.84428 0.00000 0.00000 0.00084 0.00086 -0.84342 X11 1.42540 0.00000 0.00000 -0.00002 -0.00003 1.42537 Y11 -1.30738 0.00000 0.00000 -0.00006 -0.00007 -1.30745 Z11 -1.67982 0.00000 0.00000 -0.00015 -0.00020 -1.68003 X12 4.89040 0.00000 0.00000 -0.00024 -0.00022 4.89017 Y12 -0.00012 -0.00002 0.00000 -0.00007 -0.00009 -0.00021 Z12 0.39213 0.00000 0.00000 0.00029 0.00020 0.39233 X13 1.42544 0.00001 0.00000 0.00003 0.00003 1.42546 Y13 1.30779 0.00000 0.00000 -0.00009 -0.00009 1.30769 Z13 -1.67946 0.00000 0.00000 -0.00024 -0.00029 -1.67976 X14 0.84365 0.00000 0.00000 -0.00019 -0.00022 0.84344 Y14 -2.53844 0.00000 0.00000 -0.00013 -0.00013 -2.53857 Z14 -3.20248 0.00000 0.00000 -0.00002 -0.00007 -3.20255 X15 5.39807 0.00000 0.00000 -0.00091 -0.00087 5.39720 Y15 -0.00040 0.00000 0.00000 -0.00001 -0.00003 -0.00044 Z15 2.39583 0.00000 0.00000 0.00047 0.00038 2.39621 X16 6.60673 0.00000 0.00000 0.00019 0.00019 6.60692 Y16 -0.00007 0.00000 0.00000 -0.00005 -0.00008 -0.00015 Z16 -0.79643 0.00000 0.00000 0.00092 0.00081 -0.79562 X17 0.84352 0.00000 0.00000 0.00010 0.00009 0.84361 Y17 2.53933 0.00000 0.00000 -0.00016 -0.00016 2.53917 Z17 -3.20165 0.00000 0.00000 -0.00032 -0.00037 -3.20203 X18 3.39629 0.00001 0.00000 0.00001 0.00002 3.39631 Y18 -2.16204 0.00001 0.00000 -0.00006 -0.00007 -2.16211 Z18 -0.15897 0.00000 0.00000 -0.00020 -0.00028 -0.15925 X19 3.39653 -0.00002 0.00000 -0.00009 -0.00007 3.39646 Y19 2.16194 0.00001 0.00000 -0.00002 -0.00003 2.16191 Z19 -0.15852 0.00000 0.00000 -0.00021 -0.00028 -0.15880 X20 -1.53723 0.00000 0.00000 0.00024 0.00028 -1.53694 Y20 1.33253 0.00000 0.00000 0.00010 0.00010 1.33263 Z20 2.77152 0.00000 0.00000 -0.00008 -0.00010 2.77142 X21 -0.70455 0.00000 0.00000 0.00035 0.00042 -0.70413 Y21 2.35246 0.00000 0.00000 0.00009 0.00009 2.35255 Z21 4.34652 0.00000 0.00000 -0.00013 -0.00017 4.34635 X22 -1.53723 0.00000 0.00000 0.00016 0.00020 -1.53704 Y22 -1.33319 0.00000 0.00000 0.00009 0.00009 -1.33310 Z22 2.77121 0.00000 0.00000 -0.00003 -0.00006 2.77115 X23 -0.70445 0.00000 0.00000 0.00011 0.00016 -0.70430 Y23 -2.35348 0.00000 0.00000 0.00008 0.00008 -2.35340 Z23 4.34591 0.00000 0.00000 -0.00001 -0.00004 4.34586 Item Value Threshold Converged? 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 48 minutes 1.8 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Sat Jan 27 16:46:00 2018.