Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1380. 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 19-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\exo ts\exo mo real.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # 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 -2.72446 0.41796 0. C -1.80554 1.07853 0.80175 C -1.80556 -1.64953 0.80172 C -2.72448 -0.98892 -0.00001 H -3.26743 0.95872 -0.77164 H -1.70103 2.15806 0.71062 H -1.7011 -2.72907 0.71058 H -3.26748 -1.52966 -0.77165 C 1.78798 -0.2855 1.14059 C 0.14164 -0.98034 -0.24929 C 0.14165 0.40935 -0.24928 H 1.58438 -0.28551 2.22059 H 2.87168 -0.2855 0.96289 H -0.11333 -1.62798 -1.07093 H -0.11335 1.05701 -1.07089 O 1.19904 -1.43346 0.53603 O 1.19903 0.86246 0.53604 C -1.40142 -1.06436 2.13929 H -2.11502 -1.42736 2.89063 H -0.42824 -1.46916 2.4355 C -1.40143 0.49333 2.13931 H -0.42828 0.89814 2.43559 H -2.11509 0.85628 2.89062 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 -2.724458 0.417957 0.000000 2 6 0 -1.805542 1.078532 0.801753 3 6 0 -1.805560 -1.649531 0.801724 4 6 0 -2.724479 -0.988924 -0.000007 5 1 0 -3.267433 0.958718 -0.771641 6 1 0 -1.701034 2.158064 0.710615 7 1 0 -1.701095 -2.729067 0.710578 8 1 0 -3.267478 -1.529662 -0.771647 9 6 0 1.787979 -0.285501 1.140593 10 6 0 0.141645 -0.980339 -0.249287 11 6 0 0.141655 0.409349 -0.249280 12 1 0 1.584383 -0.285508 2.220586 13 1 0 2.871677 -0.285495 0.962893 14 1 0 -0.113333 -1.627977 -1.070925 15 1 0 -0.113352 1.057006 -1.070891 16 8 0 1.199037 -1.433459 0.536027 17 8 0 1.199032 0.862464 0.536044 18 6 0 -1.401415 -1.064364 2.139290 19 1 0 -2.115020 -1.427355 2.890626 20 1 0 -0.428238 -1.469161 2.435495 21 6 0 -1.401434 0.493332 2.139313 22 1 0 -0.428280 0.898141 2.435587 23 1 0 -2.115087 0.856282 2.890624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386930 0.000000 3 C 2.400342 2.728063 0.000000 4 C 1.406881 2.400341 1.386934 0.000000 5 H 1.087508 2.151058 3.378685 2.164146 0.000000 6 H 2.140174 1.088401 3.810119 3.384665 2.467614 7 H 3.384664 3.810122 1.088402 2.140174 4.272019 8 H 2.164146 3.378686 2.151062 1.087508 2.488380 9 C 4.707217 3.858600 3.858618 4.707234 5.546342 10 C 3.198738 3.022445 2.311720 2.876957 3.956591 11 C 2.876946 2.311721 3.022456 3.198754 3.492356 12 H 4.898160 3.919858 3.919878 4.898175 5.834521 13 H 5.721777 4.874722 4.874743 5.721796 6.499642 14 H 3.485785 3.700768 2.524066 2.893672 4.090099 15 H 2.893625 2.524038 3.700756 3.485772 3.169769 16 O 4.371370 3.925329 3.024051 3.984836 5.232768 17 O 3.984809 3.024029 3.925338 4.371376 4.654956 18 C 2.919637 2.558188 1.514872 2.516502 4.006046 19 H 3.483147 3.276986 2.123356 2.986540 4.520354 20 H 3.842587 3.325180 2.144471 3.381571 4.923550 21 C 2.516492 1.514869 2.558188 2.919627 3.488867 22 H 3.381582 2.144482 3.325213 3.842611 4.283780 23 H 2.986498 2.123345 3.276951 3.483086 3.840648 6 7 8 9 10 6 H 0.000000 7 H 4.887131 0.000000 8 H 4.272022 2.467614 0.000000 9 C 4.281250 4.281304 5.546372 0.000000 10 C 3.763835 2.715710 3.492382 2.263842 0.000000 11 C 2.715678 3.763869 3.956617 2.263834 1.389688 12 H 4.364060 4.364112 5.834546 1.099016 2.943562 13 H 5.190791 5.190853 6.499677 1.098171 3.066800 14 H 4.475353 2.628144 3.169837 3.210614 1.076818 15 H 2.628084 4.475367 4.090099 3.210615 2.211522 16 O 4.619516 3.181169 4.655000 1.424837 1.392880 17 O 3.181106 4.619556 5.232785 1.424837 2.265113 18 C 3.537644 2.214105 3.488875 3.431655 2.844889 19 H 4.216522 2.572625 3.840686 4.427171 3.892482 20 H 4.213310 2.486537 4.283772 2.826560 2.787789 21 C 2.214107 3.537646 4.006035 3.431673 3.202844 22 H 2.486531 4.213354 4.923578 2.826627 3.325966 23 H 2.572648 4.216482 4.520283 4.427211 4.280778 11 12 13 14 15 11 C 0.000000 12 H 2.943557 0.000000 13 H 3.066788 1.799699 0.000000 14 H 2.211519 3.939354 3.853435 0.000000 15 H 1.076816 3.939349 3.853438 2.684983 0.000000 16 O 2.265106 2.074614 2.073104 2.083854 3.241445 17 O 1.392872 2.074612 2.073102 3.241442 2.083852 18 C 3.202837 3.086781 4.499985 3.504611 4.057657 19 H 4.280780 3.929167 5.466914 4.443072 5.086486 20 H 3.325898 2.344752 3.802507 3.524112 4.333061 21 C 2.844917 3.086794 4.500001 4.057682 3.504610 22 H 2.787876 2.344795 3.802570 4.333139 3.524174 23 H 3.892510 3.929213 5.466957 5.086495 4.443066 16 17 18 19 20 16 O 0.000000 17 O 2.295923 0.000000 18 C 3.077180 3.611840 0.000000 19 H 4.065359 4.665862 1.097953 0.000000 20 H 2.501455 3.419415 1.094839 1.747606 0.000000 21 C 3.611855 3.077199 1.557696 2.182364 2.210478 22 H 3.419481 2.501536 2.210477 2.908622 2.367302 23 H 4.665882 4.065399 2.182364 2.283637 2.908657 21 22 23 21 C 0.000000 22 H 1.094841 0.000000 23 H 1.097953 1.747607 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 2.110319 -0.703456 -0.723086 2 6 0 1.191403 -1.364031 0.078667 3 6 0 1.191421 1.364032 0.078638 4 6 0 2.110340 0.703425 -0.723093 5 1 0 2.653294 -1.244217 -1.494727 6 1 0 1.086895 -2.443563 -0.012471 7 1 0 1.086956 2.443568 -0.012508 8 1 0 2.653339 1.244163 -1.494733 9 6 0 -2.402118 0.000002 0.417507 10 6 0 -0.755784 0.694840 -0.972373 11 6 0 -0.755794 -0.694848 -0.972366 12 1 0 -2.198522 0.000009 1.497500 13 1 0 -3.485816 -0.000004 0.239807 14 1 0 -0.500806 1.342478 -1.794011 15 1 0 -0.500787 -1.342505 -1.793977 16 8 0 -1.813176 1.147960 -0.187059 17 8 0 -1.813171 -1.147963 -0.187042 18 6 0 0.787276 0.778865 1.416204 19 1 0 1.500881 1.141856 2.167540 20 1 0 -0.185901 1.183662 1.712409 21 6 0 0.787295 -0.778831 1.416227 22 1 0 -0.185859 -1.183640 1.712501 23 1 0 1.500948 -1.141781 2.167538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116004 1.0147174 0.9502823 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.987925093035 -1.329338980867 -1.366434740978 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 3.987925093035 -1.329338980867 -1.366434740978 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 3.987925093035 -1.329338980867 -1.366434740978 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.987925093035 -1.329338980867 -1.366434740978 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.251425506150 -2.577644810305 0.148658855241 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 2.251425506150 -2.577644810305 0.148658855241 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 2.251425506150 -2.577644810305 0.148658855241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.251425506150 -2.577644810305 0.148658855241 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.251459553263 2.577647132953 0.148604053183 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 2.251459553263 2.577647132953 0.148604053183 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 2.251459553263 2.577647132953 0.148604053183 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.251459553263 2.577647132953 0.148604053183 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.987964793809 1.329280810693 -1.366447969061 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 3.987964793809 1.329280810693 -1.366447969061 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 3.987964793809 1.329280810693 -1.366447969061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.987964793809 1.329280810693 -1.366447969061 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.013999133687 -2.351229180590 -2.824624903884 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 5.013999133687 -2.351229180590 -2.824624903884 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 5.013999133687 -2.351229180590 -2.824624903884 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 2.053933994775 -4.617664640764 -0.023567005058 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 2.053933994775 -4.617664640764 -0.023567005058 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 2.053933994775 -4.617664640764 -0.023567005058 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 2.054049325470 4.617674524771 -0.023636924925 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 2.054049325470 4.617674524771 -0.023636924925 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 2.054049325470 4.617674524771 -0.023636924925 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 5.014084200591 2.351127533959 -2.824636242241 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 5.014084200591 2.351127533959 -2.824636242241 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 5.014084200591 2.351127533959 -2.824636242241 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -4.539345020602 0.000004038121 0.788973658108 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 82 - 85 -4.539345020602 0.000004038121 0.788973658108 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 86 - 89 -4.539345020602 0.000004038121 0.788973658108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -4.539345020602 0.000004038121 0.788973658108 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 -1.428224629183 1.313057545506 -1.837518899467 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 C10 Shell 34 SP 3 bf 97 - 100 -1.428224629183 1.313057545506 -1.837518899467 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 C10 Shell 35 SP 1 bf 101 - 104 -1.428224629183 1.313057545506 -1.837518899467 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 -1.428224629183 1.313057545506 -1.837518899467 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 111 - 111 -1.428243542767 -1.313072184652 -1.837505671384 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 38 SP 3 bf 112 - 115 -1.428243542767 -1.313072184652 -1.837505671384 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 39 SP 1 bf 116 - 119 -1.428243542767 -1.313072184652 -1.837505671384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 120 - 125 -1.428243542767 -1.313072184652 -1.837505671384 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 126 - 126 -4.154604338851 0.000017263812 2.829864653542 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 127 - 127 -4.154604338851 0.000017263812 2.829864653542 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 43 P 1 bf 128 - 130 -4.154604338851 0.000017263812 2.829864653542 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 44 S 3 bf 131 - 131 -6.587237451358 -0.000007287508 0.453169324295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 45 S 1 bf 132 - 132 -6.587237451358 -0.000007287508 0.453169324295 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 46 P 1 bf 133 - 135 -6.587237451358 -0.000007287508 0.453169324295 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 136 - 136 -0.946386031665 2.536915995761 -3.390189699839 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 -0.946386031665 2.536915995761 -3.390189699839 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 P 1 bf 138 - 140 -0.946386031665 2.536915995761 -3.390189699839 0.1100000000D+01 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 141 - 141 -0.946350158405 -2.536966545693 -3.390125449150 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 -0.946350158405 -2.536966545693 -3.390125449150 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 52 P 1 bf 143 - 145 -0.946350158405 -2.536966545693 -3.390125449150 0.1100000000D+01 0.1000000000D+01 Atom O16 Shell 53 S 6 bf 146 - 146 -3.426405918965 2.169330263258 -0.353490511146 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 O16 Shell 54 SP 3 bf 147 - 150 -3.426405918965 2.169330263258 -0.353490511146 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 O16 Shell 55 SP 1 bf 151 - 154 -3.426405918965 2.169330263258 -0.353490511146 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 56 D 1 bf 155 - 160 -3.426405918965 2.169330263258 -0.353490511146 0.8000000000D+00 0.1000000000D+01 Atom O17 Shell 57 S 6 bf 161 - 161 -3.426396497301 -2.169335428935 -0.353458385802 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 O17 Shell 58 SP 3 bf 162 - 165 -3.426396497301 -2.169335428935 -0.353458385802 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 O17 Shell 59 SP 1 bf 166 - 169 -3.426396497301 -2.169335428935 -0.353458385802 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 60 D 1 bf 170 - 175 -3.426396497301 -2.169335428935 -0.353458385802 0.8000000000D+00 0.1000000000D+01 Atom C18 Shell 61 S 6 bf 176 - 176 1.487736178414 1.471841765697 2.676237477843 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 C18 Shell 62 SP 3 bf 177 - 180 1.487736178414 1.471841765697 2.676237477843 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 C18 Shell 63 SP 1 bf 181 - 184 1.487736178414 1.471841765697 2.676237477843 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 64 D 1 bf 185 - 190 1.487736178414 1.471841765697 2.676237477843 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 65 S 3 bf 191 - 191 2.836254199736 2.157795336018 4.096056751621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 66 S 1 bf 192 - 192 2.836254199736 2.157795336018 4.096056751621 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 67 P 1 bf 193 - 195 2.836254199736 2.157795336018 4.096056751621 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 68 S 3 bf 196 - 196 -0.351301825654 2.236797246542 3.235983807034 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 69 S 1 bf 197 - 197 -0.351301825654 2.236797246542 3.235983807034 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 70 P 1 bf 198 - 200 -0.351301825654 2.236797246542 3.235983807034 0.1100000000D+01 0.1000000000D+01 Atom C21 Shell 71 S 6 bf 201 - 201 1.487772064915 -1.471777072594 2.676280941544 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 72 SP 3 bf 202 - 205 1.487772064915 -1.471777072594 2.676280941544 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 73 SP 1 bf 206 - 209 1.487772064915 -1.471777072594 2.676280941544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 74 D 1 bf 210 - 215 1.487772064915 -1.471777072594 2.676280941544 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 -0.351222484962 -2.236755207291 3.236157661838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 -0.351222484962 -2.236755207291 3.236157661838 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 -0.351222484962 -2.236755207291 3.236157661838 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 2.836380784564 -2.157653180907 4.096052972168 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 2.836380784564 -2.157653180907 4.096052972168 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 2.836380784564 -2.157653180907 4.096052972168 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 650.8652585390 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= 1.00D-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=329173426. 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) = -500.506565051 A.U. after 15 cycles NFock= 15 Conv=0.34D-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= 1.79D+02 8.76D+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= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 55 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D-12 2.36D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51124 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37336 -0.35540 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22862 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50602 0.52006 Alpha virt. eigenvalues -- 0.54454 0.54458 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60392 0.60773 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79539 0.81923 Alpha virt. eigenvalues -- 0.83518 0.83625 0.84763 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86784 0.87210 0.87919 0.90080 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01443 1.07571 1.08803 1.09965 1.13572 Alpha virt. eigenvalues -- 1.13781 1.17554 1.19388 1.23494 1.25414 Alpha virt. eigenvalues -- 1.32782 1.33255 1.35518 1.37544 1.37717 Alpha virt. eigenvalues -- 1.39083 1.42797 1.45749 1.46390 1.53864 Alpha virt. eigenvalues -- 1.58276 1.62006 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71891 1.72681 1.75094 1.82024 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93106 1.93643 1.93851 1.94832 1.94979 Alpha virt. eigenvalues -- 1.97465 2.01521 2.01644 2.04340 2.05465 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09076 2.13134 2.14940 Alpha virt. eigenvalues -- 2.21398 2.25845 2.26458 2.27528 2.29604 Alpha virt. eigenvalues -- 2.30062 2.32923 2.33014 2.35663 2.37027 Alpha virt. eigenvalues -- 2.39161 2.42145 2.43429 2.44435 2.44811 Alpha virt. eigenvalues -- 2.45639 2.48158 2.48246 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55562 2.58450 2.59446 2.60119 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73447 2.75380 2.77409 2.77855 2.81132 Alpha virt. eigenvalues -- 2.82602 2.85033 2.85782 2.89834 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07409 3.11397 Alpha virt. eigenvalues -- 3.24275 3.24910 3.26567 3.26793 3.27986 Alpha virt. eigenvalues -- 3.32657 3.36976 3.40039 3.43032 3.47482 Alpha virt. eigenvalues -- 3.55594 3.63655 3.75670 4.05928 4.18898 Alpha virt. eigenvalues -- 4.21724 4.35459 4.41708 4.49210 4.52875 Alpha virt. eigenvalues -- 4.57796 4.65497 4.82764 5.03832 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00009 0.00005 2 2S 0.00011 0.00004 -0.00006 -0.00011 0.00008 3 2PX -0.00001 0.00000 0.00002 0.00006 -0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 -0.00001 5 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S -0.00115 -0.00034 0.00015 0.00049 0.00095 7 3PX 0.00047 0.00011 -0.00024 0.00000 -0.00049 8 3PY -0.00021 0.00016 0.00028 -0.00021 0.00030 9 3PZ -0.00028 -0.00002 0.00019 -0.00005 0.00053 10 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00004 11 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00006 12 4ZZ 0.00003 0.00003 -0.00003 -0.00008 0.00006 13 4XY 0.00000 -0.00001 -0.00001 0.00003 -0.00002 14 4XZ 0.00002 0.00001 -0.00001 0.00001 0.00000 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00007 16 2 C 1S -0.00002 -0.00001 0.00004 -0.00011 0.00024 17 2S 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3PZ 0.00473 196 20 H 1S 0.53585 197 2S 0.34827 198 3PX 0.00651 199 3PY 0.00291 200 3PZ 0.00270 201 21 C 1S 1.99229 202 2S 0.68594 203 2PX 0.72127 204 2PY 0.68397 205 2PZ 0.69442 206 3S 0.57700 207 3PX 0.31307 208 3PY 0.25479 209 3PZ 0.26659 210 4XX -0.00909 211 4YY -0.00422 212 4ZZ -0.00640 213 4XY 0.00657 214 4XZ 0.00885 215 4YZ 0.00725 216 22 H 1S 0.53585 217 2S 0.34828 218 3PX 0.00651 219 3PY 0.00291 220 3PZ 0.00270 221 23 H 1S 0.53368 222 2S 0.34967 223 3PX 0.00455 224 3PY 0.00279 225 3PZ 0.00473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861642 0.546172 -0.048942 0.511648 0.376961 -0.041026 2 C 0.546172 4.971112 -0.023910 -0.048944 -0.050185 0.372416 3 C -0.048942 -0.023910 4.971109 0.546171 0.005961 0.000126 4 C 0.511648 -0.048944 0.546171 4.861643 -0.050025 0.007435 5 H 0.376961 -0.050185 0.005961 -0.050025 0.655786 -0.008626 6 H -0.041026 0.372416 0.000126 0.007435 -0.008626 0.644883 7 H 0.007435 0.000126 0.372415 -0.041026 -0.000152 -0.000005 8 H -0.050025 0.005961 -0.050185 0.376961 -0.007978 -0.000152 9 C -0.000122 0.000223 0.000223 -0.000122 0.000000 -0.000030 10 C -0.022321 -0.007048 0.112287 -0.017741 -0.000046 0.001179 11 C -0.017741 0.112285 -0.007048 -0.022320 0.000521 -0.008886 12 H -0.000063 0.000702 0.000702 -0.000063 0.000000 0.000012 13 H 0.000006 -0.000072 -0.000072 0.000006 0.000000 0.000000 14 H 0.002088 0.001023 -0.018275 -0.004305 0.000019 -0.000035 15 H -0.004306 -0.018274 0.001023 0.002088 0.000358 -0.000750 16 O 0.000486 -0.000381 -0.010666 0.000583 0.000001 -0.000013 17 O 0.000583 -0.010667 -0.000381 0.000486 -0.000015 0.000538 18 C -0.029567 -0.034996 0.372360 -0.028127 -0.000095 0.005246 19 H 0.001736 0.002437 -0.039892 -0.006030 -0.000001 -0.000120 20 H 0.001088 0.001531 -0.033732 0.003712 0.000018 -0.000161 21 C -0.028127 0.372361 -0.034997 -0.029566 0.005509 -0.049689 22 H 0.003712 -0.033729 0.001531 0.001087 -0.000209 -0.001263 23 H -0.006030 -0.039894 0.002437 0.001736 -0.000043 -0.000942 7 8 9 10 11 12 1 C 0.007435 -0.050025 -0.000122 -0.022321 -0.017741 -0.000063 2 C 0.000126 0.005961 0.000223 -0.007048 0.112285 0.000702 3 C 0.372415 -0.050185 0.000223 0.112287 -0.007048 0.000702 4 C -0.041026 0.376961 -0.000122 -0.017741 -0.022320 -0.000063 5 H -0.000152 -0.007978 0.000000 -0.000046 0.000521 0.000000 6 H -0.000005 -0.000152 -0.000030 0.001179 -0.008886 0.000012 7 H 0.644883 -0.008626 -0.000030 -0.008885 0.001179 0.000012 8 H -0.008626 0.655786 0.000000 0.000521 -0.000046 0.000000 9 C -0.000030 0.000000 4.546172 -0.056680 -0.056680 0.371230 10 C -0.008885 0.000521 -0.056680 4.864822 0.487561 0.004751 11 C 0.001179 -0.000046 -0.056680 0.487561 4.864814 0.004751 12 H 0.000012 0.000000 0.371230 0.004751 0.004751 0.698682 13 H 0.000000 0.000000 0.376638 0.003812 0.003812 -0.074249 14 H -0.000749 0.000358 0.005403 0.393093 -0.041982 -0.000396 15 H -0.000035 0.000019 0.005403 -0.041982 0.393094 -0.000396 16 O 0.000538 -0.000015 0.255533 0.227814 -0.039772 -0.050683 17 O -0.000013 0.000001 0.255531 -0.039772 0.227817 -0.050683 18 C -0.049689 0.005509 -0.000351 -0.004406 -0.014403 0.000442 19 H -0.000942 -0.000043 -0.000020 0.001980 0.000382 0.000089 20 H -0.001262 -0.000209 -0.000768 -0.010787 0.000517 -0.002381 21 C 0.005246 -0.000095 -0.000351 -0.014403 -0.004406 0.000441 22 H -0.000161 0.000018 -0.000768 0.000517 -0.010785 -0.002380 23 H -0.000120 -0.000001 -0.000020 0.000382 0.001980 0.000089 13 14 15 16 17 18 1 C 0.000006 0.002088 -0.004306 0.000486 0.000583 -0.029567 2 C -0.000072 0.001023 -0.018274 -0.000381 -0.010667 -0.034996 3 C -0.000072 -0.018275 0.001023 -0.010666 -0.000381 0.372360 4 C 0.000006 -0.004305 0.002088 0.000583 0.000486 -0.028127 5 H 0.000000 0.000019 0.000358 0.000001 -0.000015 -0.000095 6 H 0.000000 -0.000035 -0.000750 -0.000013 0.000538 0.005246 7 H 0.000000 -0.000749 -0.000035 0.000538 -0.000013 -0.049689 8 H 0.000000 0.000358 0.000019 -0.000015 0.000001 0.005509 9 C 0.376638 0.005403 0.005403 0.255533 0.255531 -0.000351 10 C 0.003812 0.393093 -0.041982 0.227814 -0.039772 -0.004406 11 C 0.003812 -0.041982 0.393094 -0.039772 0.227817 -0.014403 12 H -0.074249 -0.000396 -0.000396 -0.050683 -0.050683 0.000442 13 H 0.650519 0.000072 0.000072 -0.035062 -0.035062 0.000060 14 H 0.000072 0.570502 -0.000318 -0.035464 0.002530 0.000394 15 H 0.000072 -0.000318 0.570501 0.002530 -0.035463 0.000296 16 O -0.035062 -0.035464 0.002530 8.207630 -0.042330 -0.005146 17 O -0.035062 0.002530 -0.035463 -0.042330 8.207627 0.000395 18 C 0.000060 0.000394 0.000296 -0.005146 0.000395 4.950584 19 H -0.000002 -0.000067 0.000004 0.000032 -0.000028 0.385656 20 H 0.000254 0.000553 -0.000050 0.013111 0.000136 0.362159 21 C 0.000060 0.000296 0.000394 0.000395 -0.005144 0.338142 22 H 0.000254 -0.000050 0.000552 0.000136 0.013108 -0.028221 23 H -0.000002 0.000004 -0.000067 -0.000028 0.000032 -0.033941 19 20 21 22 23 1 C 0.001736 0.001088 -0.028127 0.003712 -0.006030 2 C 0.002437 0.001531 0.372361 -0.033729 -0.039894 3 C -0.039892 -0.033732 -0.034997 0.001531 0.002437 4 C -0.006030 0.003712 -0.029566 0.001087 0.001736 5 H -0.000001 0.000018 0.005509 -0.000209 -0.000043 6 H -0.000120 -0.000161 -0.049689 -0.001263 -0.000942 7 H -0.000942 -0.001262 0.005246 -0.000161 -0.000120 8 H -0.000043 -0.000209 -0.000095 0.000018 -0.000001 9 C -0.000020 -0.000768 -0.000351 -0.000768 -0.000020 10 C 0.001980 -0.010787 -0.014403 0.000517 0.000382 11 C 0.000382 0.000517 -0.004406 -0.010785 0.001980 12 H 0.000089 -0.002381 0.000441 -0.002380 0.000089 13 H -0.000002 0.000254 0.000060 0.000254 -0.000002 14 H -0.000067 0.000553 0.000296 -0.000050 0.000004 15 H 0.000004 -0.000050 0.000394 0.000552 -0.000067 16 O 0.000032 0.013111 0.000395 0.000136 -0.000028 17 O -0.000028 0.000136 -0.005144 0.013108 0.000032 18 C 0.385656 0.362159 0.338142 -0.028221 -0.033941 19 H 0.636239 -0.042528 -0.033941 0.004604 -0.014117 20 H -0.042528 0.642330 -0.028221 -0.013679 0.004605 21 C -0.033941 -0.028221 4.950579 0.362160 0.385658 22 H 0.004604 -0.013679 0.362160 0.642329 -0.042528 23 H -0.014117 0.004605 0.385658 -0.042528 0.636238 Mulliken charges: 1 1 C -0.065287 2 C -0.118248 3 C -0.118246 4 C -0.065288 5 H 0.072239 6 H 0.079862 7 H 0.079861 8 H 0.072239 9 C 0.299589 10 C 0.125351 11 C 0.125356 12 H 0.099391 13 H 0.108956 14 H 0.125304 15 H 0.125306 16 O -0.489230 17 O -0.489227 18 C -0.192302 19 H 0.104571 20 H 0.103768 21 C -0.192302 22 H 0.103765 23 H 0.104573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006952 2 C -0.038387 3 C -0.038385 4 C 0.006951 9 C 0.507936 10 C 0.250656 11 C 0.250662 16 O -0.489230 17 O -0.489227 18 C 0.016036 21 C 0.016036 APT charges: 1 1 C -0.101134 2 C 0.121112 3 C 0.121120 4 C -0.101140 5 H 0.003830 6 H -0.025328 7 H -0.025330 8 H 0.003831 9 C 0.781674 10 C 0.343627 11 C 0.343641 12 H -0.067910 13 H -0.076073 14 H 0.009955 15 H 0.009957 16 O -0.676999 17 O -0.677002 18 C 0.066261 19 H -0.040480 20 H -0.019695 21 C 0.066264 22 H -0.019698 23 H -0.040480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097305 2 C 0.095783 3 C 0.095790 4 C -0.097310 9 C 0.637691 10 C 0.353582 11 C 0.353598 16 O -0.676999 17 O -0.677002 18 C 0.006086 21 C 0.006085 Electronic spatial extent (au): = 1460.8507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3013 Y= 0.0000 Z= -0.2277 Tot= 0.3777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0163 YY= -66.3015 ZZ= -61.1333 XY= 0.0001 XZ= -2.5792 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5326 YY= -1.8178 ZZ= 3.3504 XY= 0.0001 XZ= -2.5792 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3742 YYY= -0.0002 ZZZ= -4.4617 XYY= 4.5793 XXY= 0.0000 XXZ= 2.4196 XZZ= -4.3619 YZZ= 0.0000 YYZ= -4.5692 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8074 YYYY= -454.4629 ZZZZ= -400.8219 XXXY= 0.0006 XXXZ= -25.0757 YYYX= 0.0005 YYYZ= 0.0003 ZZZX= 1.5723 ZZZY= -0.0001 XXYY= -270.1179 XXZZ= -230.5284 YYZZ= -137.1147 XXYZ= 0.0001 YYXZ= -2.4999 ZZXY= 0.0000 N-N= 6.508652585390D+02 E-N=-2.466744765502D+03 KE= 4.958816023052D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177408 29.026210 2 O -19.177403 29.026387 3 O -10.293249 15.889054 4 O -10.239130 15.881496 5 O -10.238550 15.892767 6 O -10.186750 15.890836 7 O -10.186727 15.884927 8 O -10.180607 15.883419 9 O -10.180430 15.890072 10 O -10.169519 15.876467 11 O -10.169014 15.886375 12 O -1.107422 2.299111 13 O -1.013459 2.787813 14 O -0.829598 1.403785 15 O -0.766032 1.725789 16 O -0.733956 1.479823 17 O -0.728920 1.518942 18 O -0.643853 1.896826 19 O -0.614329 1.758620 20 O -0.603900 1.462015 21 O -0.584604 1.411768 22 O -0.531903 1.336026 23 O -0.511242 1.177409 24 O -0.493637 0.993029 25 O -0.469479 1.355141 26 O -0.446220 1.569118 27 O -0.443178 1.215774 28 O -0.440907 1.502466 29 O -0.405888 1.356198 30 O -0.397287 1.211950 31 O -0.389299 1.709647 32 O -0.383895 1.292440 33 O -0.373360 1.586316 34 O -0.355404 2.366237 35 O -0.349001 1.408417 36 O -0.328274 1.781410 37 O -0.319073 1.470163 38 O -0.316851 1.391174 39 O -0.286387 1.369393 40 O -0.198397 1.279169 41 O -0.186155 1.796822 42 V -0.007624 1.480678 43 V 0.009540 1.671240 44 V 0.083585 0.941414 45 V 0.112347 0.986910 46 V 0.118037 1.786008 47 V 0.120945 1.828731 48 V 0.123106 0.999719 49 V 0.135344 1.073533 50 V 0.143720 1.562896 51 V 0.145461 1.037755 52 V 0.163160 1.617846 53 V 0.171300 1.396884 54 V 0.177259 1.369811 55 V 0.192689 1.270979 56 V 0.196986 2.347163 57 V 0.203312 1.218416 58 V 0.228616 1.305205 59 V 0.235896 1.139597 60 V 0.242039 1.406881 61 V 0.248323 1.431249 62 V 0.303167 1.679666 63 V 0.311638 1.474996 64 V 0.324705 1.763779 65 V 0.368496 2.506186 66 V 0.429409 1.911064 67 V 0.471059 1.799973 68 V 0.475082 1.839858 69 V 0.485079 1.593910 70 V 0.506024 1.998273 71 V 0.520061 2.130098 72 V 0.544542 2.495821 73 V 0.544578 1.918510 74 V 0.546485 1.917678 75 V 0.567826 2.362892 76 V 0.576830 2.179729 77 V 0.603925 2.293867 78 V 0.607729 1.954706 79 V 0.612283 1.907006 80 V 0.631363 2.376030 81 V 0.661820 2.527805 82 V 0.675159 2.540618 83 V 0.703918 2.359742 84 V 0.716057 2.416918 85 V 0.735505 2.508936 86 V 0.747984 2.574663 87 V 0.765301 2.164964 88 V 0.784049 2.360984 89 V 0.787287 2.564248 90 V 0.795389 2.382497 91 V 0.819231 2.476493 92 V 0.835179 2.290472 93 V 0.836253 2.666264 94 V 0.847626 2.529152 95 V 0.860022 2.460666 96 V 0.863664 2.556759 97 V 0.867836 2.411486 98 V 0.872104 2.752436 99 V 0.879189 2.409449 100 V 0.900798 2.602807 101 V 0.915019 2.639589 102 V 0.923419 2.492865 103 V 0.941752 2.594339 104 V 0.994770 2.296234 105 V 1.001131 2.224604 106 V 1.014229 2.834069 107 V 1.014427 2.337011 108 V 1.075711 2.982878 109 V 1.088033 2.552927 110 V 1.099652 2.725314 111 V 1.135715 3.041896 112 V 1.137810 2.581183 113 V 1.175536 2.452585 114 V 1.193875 2.503999 115 V 1.234941 2.356057 116 V 1.254143 2.494512 117 V 1.327821 2.512632 118 V 1.332551 2.666430 119 V 1.355178 2.527592 120 V 1.375443 2.508706 121 V 1.377174 2.450046 122 V 1.390828 2.814565 123 V 1.427975 2.547617 124 V 1.457492 2.581000 125 V 1.463900 2.703836 126 V 1.538640 2.649703 127 V 1.582757 2.718098 128 V 1.620061 2.781969 129 V 1.661302 2.817214 130 V 1.682040 2.687310 131 V 1.701861 2.848347 132 V 1.718913 2.803436 133 V 1.726808 2.920920 134 V 1.750942 3.005849 135 V 1.820241 3.067792 136 V 1.846678 3.167257 137 V 1.857380 3.068212 138 V 1.858559 3.127950 139 V 1.866857 3.032142 140 V 1.892400 3.101623 141 V 1.908243 3.321442 142 V 1.931056 3.281606 143 V 1.936430 3.299101 144 V 1.938510 3.525093 145 V 1.948319 3.218175 146 V 1.949789 3.419913 147 V 1.974649 3.142645 148 V 2.015207 3.249840 149 V 2.016441 3.263087 150 V 2.043403 3.221135 151 V 2.054649 3.464819 152 V 2.056469 3.319738 153 V 2.073527 3.265915 154 V 2.090765 3.273893 155 V 2.131344 3.338088 156 V 2.149401 3.282808 157 V 2.213985 3.412094 158 V 2.258451 3.421612 159 V 2.264585 3.281280 160 V 2.275281 3.505498 161 V 2.296045 3.342503 162 V 2.300620 3.667814 163 V 2.329232 3.562501 164 V 2.330142 3.621891 165 V 2.356630 3.788262 166 V 2.370271 3.507747 167 V 2.391610 3.454380 168 V 2.421449 3.518642 169 V 2.434287 3.756164 170 V 2.444350 3.691550 171 V 2.448107 3.538549 172 V 2.456392 3.674589 173 V 2.481577 3.631222 174 V 2.482455 3.607497 175 V 2.500931 3.544491 176 V 2.535331 3.701422 177 V 2.541710 3.863611 178 V 2.555619 3.714383 179 V 2.584497 3.667461 180 V 2.594461 3.901826 181 V 2.601190 3.852836 182 V 2.607150 3.711777 183 V 2.631360 3.865437 184 V 2.638877 3.980843 185 V 2.700861 3.827972 186 V 2.725906 4.019879 187 V 2.734467 3.883687 188 V 2.753802 4.054107 189 V 2.774088 4.143040 190 V 2.778547 4.123980 191 V 2.811316 4.113068 192 V 2.826016 3.961632 193 V 2.850334 4.178943 194 V 2.857817 4.577950 195 V 2.898337 4.104335 196 V 2.933177 4.205217 197 V 2.956126 4.302181 198 V 2.972566 4.224839 199 V 3.046701 4.645807 200 V 3.074093 4.513435 201 V 3.113966 4.866599 202 V 3.242753 4.741848 203 V 3.249103 4.962809 204 V 3.265669 4.934492 205 V 3.267934 4.985011 206 V 3.279864 5.143022 207 V 3.326572 5.031920 208 V 3.369759 5.092759 209 V 3.400393 5.056319 210 V 3.430319 5.091816 211 V 3.474823 5.238788 212 V 3.555944 5.205211 213 V 3.636553 5.841057 214 V 3.756704 5.671763 215 V 4.059279 10.853688 216 V 4.188985 10.068666 217 V 4.217242 10.648975 218 V 4.354588 10.265745 219 V 4.417080 9.954804 220 V 4.492105 9.942272 221 V 4.528749 10.275702 222 V 4.577957 10.238854 223 V 4.654969 10.193105 224 V 4.827643 10.589015 225 V 5.038317 11.487091 Total kinetic energy from orbitals= 4.958816023052D+02 Exact polarizability: 122.002 0.000 97.332 -6.359 0.000 86.882 Approx polarizability: 206.157 0.001 182.115 -7.887 0.000 129.079 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 --- -530.8316 -6.5859 -0.0013 -0.0012 -0.0008 1.2634 Low frequencies --- 12.5865 99.4669 123.1611 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6846584 4.9888704 9.1123477 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 -- -530.8315 99.4622 123.1578 Red. masses -- 6.9482 4.2786 2.4446 Frc consts -- 1.1536 0.0249 0.0218 IR Inten -- 0.4247 0.0079 10.1792 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 2 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 4 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 5 1 -0.16 0.00 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 6 1 0.15 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 7 1 0.15 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 8 1 -0.16 0.00 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 9 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 10 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 11 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 12 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 13 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 14 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 15 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 16 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 17 8 -0.03 -0.02 0.03 0.03 -0.08 -0.16 -0.09 0.01 -0.13 18 6 0.00 0.00 -0.02 0.08 0.15 -0.02 0.02 0.00 0.04 19 1 -0.11 -0.02 0.10 0.07 0.10 0.01 0.05 -0.01 0.02 20 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.07 21 6 0.00 0.00 -0.02 -0.08 0.15 0.02 0.02 0.00 0.04 22 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.07 23 1 -0.11 0.02 0.10 -0.07 0.10 -0.01 0.05 0.01 0.02 4 5 6 A A A Frequencies -- 135.6639 174.5295 202.7929 Red. masses -- 4.5346 4.1115 1.8503 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5885 0.0374 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.08 0.05 0.00 0.06 -0.02 -0.03 -0.02 2 6 0.21 -0.07 0.16 -0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 -0.07 -0.16 -0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 -0.02 -0.08 0.05 0.00 0.06 0.02 -0.03 0.02 5 1 0.16 -0.05 0.15 0.16 0.00 0.13 -0.06 -0.03 -0.06 6 1 0.28 -0.08 0.22 -0.04 0.00 -0.07 -0.03 -0.01 0.02 7 1 -0.28 -0.08 -0.22 -0.04 0.00 -0.07 0.03 -0.01 -0.02 8 1 -0.16 -0.05 -0.15 0.16 0.00 0.13 0.06 -0.03 0.06 9 6 0.00 -0.02 0.00 0.18 0.00 0.15 0.00 0.00 0.00 10 6 0.06 0.07 0.09 -0.02 -0.01 -0.09 0.01 0.02 0.00 11 6 -0.06 0.07 -0.09 -0.02 0.01 -0.09 -0.01 0.02 0.00 12 1 0.00 -0.21 0.00 0.28 0.00 0.13 0.00 -0.05 0.00 13 1 0.00 0.06 0.00 0.16 0.00 0.25 0.00 0.05 0.00 14 1 -0.09 0.09 0.05 -0.09 0.01 -0.10 0.00 0.03 0.01 15 1 0.09 0.09 -0.05 -0.09 -0.01 -0.10 0.00 0.03 -0.01 16 8 0.08 0.02 0.18 0.12 0.00 0.10 0.04 0.01 0.05 17 8 -0.08 0.02 -0.18 0.12 0.00 0.10 -0.04 0.01 -0.05 18 6 0.03 0.01 -0.05 -0.22 0.00 -0.11 -0.16 0.01 -0.05 19 1 0.20 0.04 -0.23 -0.31 -0.01 -0.02 -0.42 0.21 0.10 20 1 0.10 0.05 0.13 -0.24 0.02 -0.23 -0.31 -0.16 -0.31 21 6 -0.03 0.01 0.05 -0.22 0.00 -0.11 0.16 0.01 0.05 22 1 -0.10 0.05 -0.13 -0.24 -0.02 -0.23 0.31 -0.16 0.31 23 1 -0.20 0.04 0.23 -0.31 0.01 -0.02 0.42 0.21 -0.10 7 8 9 A A A Frequencies -- 245.0965 279.5365 370.5891 Red. masses -- 6.9589 4.5365 3.0120 Frc consts -- 0.2463 0.2089 0.2437 IR Inten -- 0.3911 0.2726 0.6265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 0.25 0.00 0.08 0.04 0.00 0.12 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 0.02 0.12 0.04 0.25 0.00 0.08 0.04 0.00 0.12 5 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.14 0.02 0.18 6 1 0.01 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 7 1 -0.01 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 8 1 0.02 0.14 0.05 0.46 0.00 0.23 0.14 -0.02 0.18 9 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 10 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.11 0.00 -0.16 11 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.11 0.00 -0.16 12 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 13 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 14 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 15 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 16 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 17 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 18 6 0.04 0.07 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 19 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 20 1 0.05 0.10 0.05 0.00 0.00 -0.14 0.19 -0.01 0.28 21 6 -0.04 0.07 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 22 1 -0.05 0.10 -0.05 0.00 0.00 -0.14 0.19 0.01 0.28 23 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 10 11 12 A A A Frequencies -- 508.0360 539.5042 593.4904 Red. masses -- 4.7300 3.9857 3.8641 Frc consts -- 0.7193 0.6835 0.8019 IR Inten -- 6.1513 0.9443 0.0247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.05 -0.20 0.21 -0.14 0.00 0.03 0.06 0.16 2 6 0.11 -0.05 0.01 0.02 -0.03 -0.14 -0.10 0.03 0.01 3 6 -0.11 -0.05 -0.01 -0.02 -0.03 0.14 0.10 0.03 -0.01 4 6 0.13 -0.05 0.20 -0.21 -0.14 0.00 -0.03 0.06 -0.16 5 1 -0.30 0.03 -0.37 0.46 -0.05 0.11 0.17 -0.04 0.33 6 1 -0.03 -0.03 0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 7 1 0.03 -0.03 -0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 8 1 0.30 0.03 0.37 -0.46 -0.05 -0.11 -0.17 -0.04 -0.33 9 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 6 0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 0.18 11 6 -0.20 0.00 -0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 13 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 14 1 0.13 -0.03 0.12 0.10 0.05 0.11 0.24 0.04 0.23 15 1 -0.13 -0.03 -0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 16 8 -0.06 -0.03 -0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 17 8 0.06 -0.03 0.06 0.01 0.01 0.01 0.05 -0.03 0.06 18 6 -0.02 0.12 0.05 -0.03 0.14 0.16 0.01 -0.06 -0.04 19 1 0.10 0.11 -0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 20 1 0.01 0.11 0.18 -0.08 0.09 0.12 -0.05 -0.08 -0.25 21 6 0.02 0.12 -0.05 0.03 0.14 -0.16 -0.01 -0.06 0.04 22 1 -0.01 0.11 -0.18 0.08 0.09 -0.12 0.05 -0.08 0.25 23 1 -0.10 0.11 0.06 0.09 0.09 -0.25 0.17 -0.03 -0.11 13 14 15 A A A Frequencies -- 595.1484 707.7688 745.3474 Red. masses -- 5.3915 1.2407 5.5100 Frc consts -- 1.1251 0.3662 1.8035 IR Inten -- 0.8536 29.5963 2.0122 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 2 6 0.02 0.31 0.02 0.02 -0.05 0.01 -0.01 0.01 0.00 3 6 0.02 -0.31 0.02 0.02 0.05 0.01 -0.01 -0.01 0.00 4 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 5 1 0.03 -0.21 -0.07 0.31 -0.03 0.24 0.28 -0.07 0.23 6 1 0.05 0.30 0.09 0.39 -0.11 0.24 0.20 -0.03 0.13 7 1 0.05 -0.30 0.09 0.39 0.11 0.24 0.20 0.03 0.13 8 1 0.03 0.21 -0.07 0.31 0.03 0.24 0.28 0.07 0.23 9 6 -0.01 0.00 0.01 -0.02 0.00 0.01 0.12 0.00 -0.12 10 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 -0.09 0.02 0.08 11 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.08 12 1 -0.02 0.00 0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 13 1 -0.01 0.00 0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 14 1 -0.21 0.00 -0.15 -0.27 -0.06 -0.20 0.13 -0.22 -0.04 15 1 -0.21 0.00 -0.15 -0.27 0.06 -0.20 0.13 0.22 -0.04 16 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.35 0.00 17 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.35 0.00 18 6 -0.05 -0.05 0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 19 1 -0.14 0.12 0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 20 1 -0.09 0.04 -0.04 0.00 -0.02 0.01 0.03 0.04 0.08 21 6 -0.05 0.05 0.20 0.00 0.00 0.02 -0.02 0.01 0.00 22 1 -0.09 -0.04 -0.04 0.00 0.02 0.01 0.03 -0.04 0.08 23 1 -0.14 -0.12 0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 16 17 18 A A A Frequencies -- 779.3091 811.9161 832.3485 Red. masses -- 1.2026 1.8209 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2638 0.0098 19.5227 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.09 0.04 -0.02 -0.06 0.01 0.00 2 6 0.02 -0.05 0.00 -0.02 -0.06 -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 0.03 0.00 0.03 0.09 0.04 0.02 0.06 0.01 0.00 5 1 -0.22 0.09 -0.22 0.13 0.00 0.16 0.14 -0.04 0.18 6 1 -0.07 -0.03 -0.08 0.47 -0.14 0.25 0.18 -0.05 0.11 7 1 -0.07 0.03 -0.08 -0.47 -0.14 -0.25 -0.18 -0.05 -0.11 8 1 -0.22 -0.09 -0.22 -0.13 0.00 -0.16 -0.14 -0.04 -0.18 9 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.02 0.00 10 6 0.01 0.02 0.01 -0.08 -0.08 0.02 0.08 0.05 -0.04 11 6 0.01 -0.02 0.01 0.08 -0.08 -0.02 -0.08 0.05 0.04 12 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 13 1 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.08 0.00 14 1 -0.36 -0.21 -0.31 0.19 0.06 0.23 -0.36 -0.21 -0.41 15 1 -0.36 0.21 -0.31 -0.19 0.06 -0.23 0.36 -0.21 0.41 16 8 -0.01 0.04 0.00 -0.04 0.05 0.03 -0.01 -0.01 0.01 17 8 -0.01 -0.04 0.00 0.04 0.05 -0.03 0.01 -0.01 -0.01 18 6 0.03 0.03 0.02 0.03 0.02 0.02 0.02 0.01 0.06 19 1 -0.16 0.12 0.15 -0.06 0.03 0.10 -0.07 -0.01 0.16 20 1 -0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.06 21 6 0.03 -0.03 0.02 -0.03 0.02 -0.02 -0.02 0.01 -0.06 22 1 -0.07 0.09 -0.16 0.00 0.04 0.10 0.03 -0.01 0.06 23 1 -0.16 -0.12 0.15 0.06 0.03 -0.10 0.07 -0.01 -0.16 19 20 21 A A A Frequencies -- 837.2258 851.7616 874.7480 Red. masses -- 2.0573 1.5302 3.3626 Frc consts -- 0.8496 0.6541 1.5160 IR Inten -- 0.0190 0.2197 18.2311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.04 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 2 6 -0.03 0.07 0.04 -0.02 -0.06 -0.06 0.00 -0.04 -0.01 3 6 -0.03 -0.07 0.04 -0.02 0.06 -0.06 0.00 -0.04 0.01 4 6 -0.05 -0.01 0.04 -0.01 0.01 -0.04 0.04 0.02 0.03 5 1 0.00 -0.02 0.11 0.27 0.01 0.14 0.14 0.01 0.11 6 1 -0.02 0.06 0.21 -0.13 -0.04 -0.20 0.23 -0.07 0.10 7 1 -0.02 -0.06 0.21 -0.13 0.04 -0.20 -0.23 -0.07 -0.10 8 1 0.00 0.02 0.11 0.27 -0.01 0.14 -0.14 0.01 -0.11 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 10 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.18 -0.08 11 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.18 0.08 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 14 1 0.06 0.05 0.06 0.19 0.12 0.17 0.34 0.38 0.18 15 1 0.06 -0.05 0.06 0.19 -0.12 0.17 -0.34 0.38 -0.18 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 18 6 0.11 -0.13 -0.09 0.04 0.07 0.09 0.02 0.01 -0.01 19 1 -0.22 0.18 0.07 -0.21 0.31 0.21 -0.01 0.03 0.01 20 1 -0.09 -0.41 -0.35 -0.13 -0.15 -0.15 0.01 0.04 -0.06 21 6 0.11 0.13 -0.09 0.04 -0.07 0.09 -0.02 0.01 0.01 22 1 -0.09 0.41 -0.35 -0.13 0.15 -0.15 -0.01 0.04 0.06 23 1 -0.22 -0.18 0.07 -0.21 -0.31 0.21 0.01 0.03 -0.01 22 23 24 A A A Frequencies -- 921.8759 946.4673 959.9861 Red. masses -- 2.2158 3.2340 1.2930 Frc consts -- 1.1095 1.7069 0.7021 IR Inten -- 0.4036 51.3124 1.5201 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 -0.01 0.01 -0.03 0.03 0.03 0.04 2 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.04 0.01 -0.06 3 6 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.04 -0.01 -0.06 4 6 -0.04 0.04 0.04 0.01 0.01 0.03 0.03 -0.03 0.04 5 1 0.21 0.24 -0.07 0.20 0.04 0.10 -0.24 0.10 -0.20 6 1 -0.05 -0.11 -0.25 -0.04 -0.03 -0.07 0.50 -0.07 0.16 7 1 0.05 -0.11 0.25 0.04 -0.03 0.07 0.50 0.07 0.16 8 1 -0.21 0.24 0.07 -0.20 0.04 -0.10 -0.25 -0.10 -0.20 9 6 0.00 -0.05 0.00 0.00 0.33 0.00 -0.01 0.00 0.01 10 6 0.03 0.00 -0.01 -0.04 0.02 0.03 0.00 0.03 -0.03 11 6 -0.03 0.00 0.01 0.04 0.02 -0.03 0.00 -0.03 -0.03 12 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 13 1 0.00 -0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 14 1 -0.01 -0.10 -0.11 -0.40 0.21 0.07 0.12 0.20 0.15 15 1 0.01 -0.10 0.11 0.40 0.21 -0.07 0.12 -0.20 0.15 16 8 -0.01 0.03 0.01 -0.02 -0.17 0.03 -0.01 0.02 0.01 17 8 0.01 0.03 -0.01 0.02 -0.17 -0.03 -0.01 -0.02 0.01 18 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 19 1 0.05 0.20 -0.21 0.00 0.06 -0.05 -0.01 0.15 -0.02 20 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 21 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 22 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 23 1 -0.05 0.20 0.21 0.00 0.06 0.05 -0.01 -0.15 -0.02 25 26 27 A A A Frequencies -- 961.9282 1005.3541 1010.8863 Red. masses -- 1.7947 5.3328 1.7146 Frc consts -- 0.9784 3.1757 1.0323 IR Inten -- 10.6083 19.1993 7.5939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 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 -0.01 0.02 0.03 0.04 -0.05 -0.09 -0.04 4 6 0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 0.06 -0.05 5 1 0.52 -0.13 0.33 0.09 -0.01 0.03 0.16 -0.03 0.28 6 1 -0.11 0.11 0.02 -0.24 0.00 -0.02 -0.48 0.00 -0.33 7 1 0.11 0.11 -0.02 -0.24 0.00 -0.02 0.48 0.00 0.33 8 1 -0.52 -0.13 -0.33 0.09 0.01 0.03 -0.16 -0.03 -0.28 9 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 10 6 0.01 -0.01 0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 11 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 12 1 0.00 -0.03 0.00 -0.26 0.00 0.26 0.00 0.00 0.00 13 1 0.00 -0.05 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 14 1 0.06 -0.04 0.00 0.15 0.25 -0.08 0.08 0.01 0.05 15 1 -0.06 -0.04 0.00 0.15 -0.25 -0.08 -0.08 0.01 -0.05 16 8 0.00 0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 17 8 0.00 0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 18 6 -0.02 -0.04 -0.07 -0.01 -0.02 0.00 -0.02 0.03 0.08 19 1 0.06 -0.07 -0.13 0.04 -0.12 0.00 -0.01 0.05 0.06 20 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 21 6 0.02 -0.04 0.07 -0.01 0.02 0.00 0.02 0.03 -0.08 22 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 23 1 -0.06 -0.07 0.13 0.04 0.12 0.00 0.01 0.05 -0.06 28 29 30 A A A Frequencies -- 1019.5494 1046.9811 1067.8777 Red. masses -- 2.7414 2.0066 2.0183 Frc consts -- 1.6790 1.2959 1.3560 IR Inten -- 5.2808 5.5851 94.0477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.06 0.03 -0.02 -0.06 -0.01 0.03 0.00 2 6 0.05 0.13 0.03 0.07 0.04 0.05 0.03 0.00 0.04 3 6 0.05 -0.13 0.03 -0.07 0.04 -0.05 0.03 0.00 0.04 4 6 -0.11 -0.10 0.06 -0.03 -0.02 0.06 -0.01 -0.03 0.00 5 1 0.03 0.06 0.21 0.01 -0.01 -0.08 0.05 0.08 0.02 6 1 0.14 0.16 -0.32 -0.13 0.07 -0.06 -0.14 0.03 -0.08 7 1 0.14 -0.16 -0.32 0.13 0.07 0.06 -0.14 -0.03 -0.08 8 1 0.03 -0.06 0.21 -0.01 -0.01 0.08 0.05 -0.08 0.02 9 6 -0.04 0.00 0.03 0.00 -0.01 0.00 0.12 0.00 -0.13 10 6 0.01 -0.03 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 11 6 0.01 0.03 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 12 1 -0.02 0.00 0.03 0.00 0.05 0.00 0.09 0.00 -0.11 13 1 -0.04 0.00 0.04 0.00 0.02 0.00 0.12 0.00 -0.11 14 1 0.00 -0.13 -0.09 -0.05 0.00 0.03 -0.29 0.50 0.16 15 1 0.00 0.13 -0.09 0.05 0.00 -0.03 -0.29 -0.50 0.16 16 8 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.07 0.00 0.06 17 8 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.07 0.00 0.06 18 6 0.03 0.15 -0.06 0.17 -0.02 0.01 0.01 0.02 -0.02 19 1 0.04 0.17 -0.07 -0.26 0.05 0.37 0.00 -0.12 0.05 20 1 0.05 0.32 -0.23 -0.02 -0.13 -0.44 0.03 0.10 -0.07 21 6 0.03 -0.15 -0.06 -0.17 -0.02 -0.01 0.01 -0.02 -0.02 22 1 0.05 -0.32 -0.23 0.02 -0.13 0.44 0.03 -0.10 -0.07 23 1 0.04 -0.17 -0.07 0.26 0.05 -0.37 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1092.6414 1107.5018 1152.1179 Red. masses -- 3.2119 1.6988 1.4847 Frc consts -- 2.2593 1.2276 1.1611 IR Inten -- 0.6375 0.6557 6.7054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.04 0.10 0.03 0.00 0.00 0.00 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 0.02 0.01 -0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 0.01 0.02 0.14 0.46 -0.10 -0.01 -0.02 0.01 6 1 0.04 -0.02 0.01 0.11 0.03 -0.31 0.02 0.00 -0.02 7 1 -0.04 -0.02 -0.01 0.11 -0.03 -0.31 0.02 0.00 -0.02 8 1 -0.01 0.01 -0.02 0.14 -0.46 -0.10 -0.01 0.02 0.01 9 6 0.00 -0.12 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.14 10 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 -0.01 11 6 0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 -0.01 12 1 0.00 0.20 0.00 -0.01 0.00 0.01 0.61 0.00 -0.28 13 1 0.00 0.17 0.00 -0.01 0.00 0.01 -0.27 0.00 0.65 14 1 -0.58 -0.11 -0.04 0.03 -0.03 0.00 0.02 0.00 -0.01 15 1 0.58 -0.11 0.04 0.03 0.03 0.00 0.02 0.00 -0.01 16 8 0.10 0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 0.05 17 8 -0.10 0.04 0.10 0.01 0.00 0.00 0.02 0.01 0.05 18 6 -0.03 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 19 1 0.04 -0.01 -0.07 -0.03 -0.25 0.12 0.01 0.03 -0.02 20 1 0.01 0.04 0.08 -0.01 -0.15 0.11 -0.01 -0.03 0.02 21 6 0.03 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 22 1 -0.01 0.04 -0.08 -0.01 0.15 0.11 -0.01 0.03 0.02 23 1 -0.04 -0.01 0.07 -0.03 0.25 0.12 0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1178.5417 1179.0378 1201.7713 Red. masses -- 1.1272 1.1699 1.0529 Frc consts -- 0.9225 0.9582 0.8960 IR Inten -- 41.2176 0.0020 0.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 2 6 -0.02 0.00 0.01 0.04 0.04 -0.05 0.00 0.00 0.00 3 6 -0.02 0.00 0.01 -0.04 0.04 0.05 0.00 0.00 0.00 4 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 5 1 0.17 0.38 -0.15 -0.16 -0.36 0.15 0.00 0.01 0.00 6 1 -0.18 -0.02 0.37 0.29 0.05 -0.46 -0.01 0.00 0.02 7 1 -0.18 0.02 0.37 -0.29 0.05 0.46 0.01 0.00 -0.02 8 1 0.17 -0.38 -0.15 0.16 -0.36 -0.14 0.00 0.01 0.00 9 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 10 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.05 0.00 -0.01 0.00 0.02 0.00 0.00 0.71 0.00 13 1 -0.04 0.00 0.05 0.00 -0.02 0.00 0.00 -0.70 0.00 14 1 0.01 0.02 0.04 0.00 0.00 0.00 -0.02 0.03 0.02 15 1 0.01 -0.02 0.04 0.00 0.00 -0.01 0.01 0.03 -0.02 16 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.02 -0.01 0.02 17 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.02 18 6 0.01 0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 1 -0.02 -0.03 0.05 0.01 0.11 -0.05 0.00 -0.01 0.00 20 1 0.06 0.29 -0.19 0.01 0.06 -0.04 0.00 0.01 0.00 21 6 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 22 1 0.06 -0.29 -0.19 -0.01 0.06 0.04 0.00 0.01 0.00 23 1 -0.02 0.03 0.05 -0.01 0.11 0.05 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1201.9730 1228.2933 1289.4779 Red. masses -- 1.7794 1.2337 1.0925 Frc consts -- 1.5146 1.0967 1.0703 IR Inten -- 201.3714 36.8876 3.1103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 0.02 0.01 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 3 6 0.02 -0.01 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 5 1 0.10 0.23 -0.09 -0.05 -0.13 0.04 0.02 0.02 0.00 6 1 -0.10 0.01 0.16 0.10 -0.02 -0.01 -0.01 -0.01 0.05 7 1 -0.10 -0.01 0.16 0.10 0.02 -0.01 0.01 -0.01 -0.05 8 1 0.10 -0.23 -0.09 -0.05 0.13 0.04 -0.02 0.02 0.00 9 6 0.09 0.00 -0.06 0.03 0.00 -0.03 0.00 0.00 0.00 10 6 0.06 -0.05 -0.05 0.01 -0.02 -0.03 0.00 0.00 0.01 11 6 0.06 0.05 -0.05 0.01 0.02 -0.03 0.00 0.00 -0.01 12 1 -0.03 0.00 -0.02 0.02 0.00 -0.02 0.00 0.02 0.00 13 1 0.08 0.00 -0.09 0.03 0.00 -0.03 0.00 -0.01 0.00 14 1 0.28 -0.29 -0.17 0.24 -0.18 -0.09 0.02 -0.03 -0.01 15 1 0.28 0.29 -0.17 0.24 0.18 -0.09 -0.02 -0.03 0.01 16 8 -0.09 -0.02 0.08 -0.04 -0.01 0.04 0.00 0.00 0.00 17 8 -0.09 0.02 0.08 -0.04 0.01 0.04 0.00 0.00 0.00 18 6 -0.02 0.00 0.01 0.04 0.00 0.00 0.05 -0.01 0.03 19 1 0.08 0.31 -0.24 -0.10 -0.39 0.32 0.04 0.51 -0.21 20 1 -0.03 -0.05 0.05 0.06 0.21 -0.20 -0.07 -0.40 0.13 21 6 -0.02 0.00 0.01 0.04 0.00 0.00 -0.05 -0.01 -0.03 22 1 -0.03 0.05 0.05 0.06 -0.21 -0.20 0.07 -0.40 -0.13 23 1 0.08 -0.31 -0.24 -0.10 0.39 0.32 -0.04 0.51 0.21 40 41 42 A A A Frequencies -- 1302.8926 1310.9617 1360.9053 Red. masses -- 1.2653 1.9382 1.3196 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0063 5.1669 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.03 -0.02 2 6 0.00 0.00 0.00 -0.04 0.02 0.10 0.02 0.01 -0.03 3 6 0.00 0.00 0.00 -0.04 -0.02 0.10 -0.02 0.01 0.03 4 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.03 0.02 5 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.10 -0.23 0.08 6 1 0.00 0.00 0.00 0.02 0.02 0.03 -0.16 0.01 0.27 7 1 0.00 0.00 0.00 0.02 -0.02 0.03 0.16 0.01 -0.27 8 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.10 -0.23 -0.08 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 -0.06 -0.05 -0.02 0.02 -0.01 0.00 0.00 0.00 11 6 -0.06 -0.06 0.05 -0.02 -0.02 -0.01 0.00 0.00 0.00 12 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 13 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 14 1 -0.38 0.47 0.23 0.15 -0.08 -0.04 0.00 0.00 0.00 15 1 0.38 0.47 -0.23 0.15 0.08 -0.04 0.00 0.00 0.00 16 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.12 -0.08 -0.02 -0.08 0.07 19 1 0.01 0.03 -0.02 -0.08 -0.22 0.17 0.08 0.24 -0.18 20 1 -0.01 -0.02 0.00 -0.09 -0.42 0.34 0.06 0.37 -0.28 21 6 0.00 0.00 0.00 0.01 -0.12 -0.08 0.02 -0.08 -0.07 22 1 0.01 -0.02 0.00 -0.09 0.42 0.34 -0.06 0.37 0.28 23 1 -0.01 0.03 0.02 -0.08 0.22 0.17 -0.08 0.24 0.18 43 44 45 A A A Frequencies -- 1394.7327 1447.7599 1456.6666 Red. masses -- 1.5802 2.5165 1.3340 Frc consts -- 1.8111 3.1077 1.6677 IR Inten -- 2.6607 75.9228 3.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 2 6 -0.04 0.04 0.09 -0.03 -0.05 0.09 0.00 0.00 0.00 3 6 0.04 0.04 -0.09 -0.03 0.05 0.09 0.00 0.00 0.00 4 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 5 1 0.20 0.39 -0.16 -0.03 -0.05 -0.01 0.00 -0.01 0.01 6 1 0.21 0.05 -0.30 0.07 -0.03 -0.31 -0.01 0.00 0.00 7 1 -0.21 0.05 0.30 0.07 0.03 -0.31 0.01 0.00 0.00 8 1 -0.20 0.39 0.16 -0.03 0.05 -0.01 0.00 -0.01 -0.01 9 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 10 6 0.00 0.00 0.00 -0.06 0.20 0.01 0.04 -0.03 -0.03 11 6 0.00 0.00 0.00 -0.06 -0.20 0.01 -0.04 -0.03 0.03 12 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.70 0.00 13 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 14 1 0.01 0.00 0.01 0.37 -0.15 -0.16 -0.10 0.14 0.05 15 1 -0.01 0.00 -0.01 0.37 0.15 -0.16 0.10 0.14 -0.05 16 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 17 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 18 6 -0.03 -0.04 0.09 0.00 -0.07 0.00 0.00 0.01 0.00 19 1 0.07 0.14 -0.10 0.02 0.24 -0.17 0.03 -0.02 -0.01 20 1 0.00 0.22 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 21 6 0.03 -0.04 -0.09 0.00 0.07 0.00 0.00 0.01 0.00 22 1 0.00 0.22 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 23 1 -0.07 0.14 0.10 0.02 -0.24 -0.17 -0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1475.1590 1503.8998 1524.8224 Red. masses -- 1.9646 1.0957 1.1682 Frc consts -- 2.5188 1.4602 1.6004 IR Inten -- 21.4431 1.2703 5.8948 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 -0.03 0.02 0.01 -0.01 0.01 0.02 -0.01 2 6 -0.09 0.00 0.11 -0.01 -0.01 0.00 -0.01 -0.01 0.01 3 6 -0.09 0.00 0.11 0.01 -0.01 0.00 -0.01 0.01 0.01 4 6 0.02 0.12 -0.03 -0.02 0.01 0.01 0.01 -0.02 -0.01 5 1 0.20 0.24 -0.18 -0.01 -0.06 0.01 -0.01 -0.01 0.01 6 1 0.31 0.00 -0.40 0.01 -0.01 -0.02 0.01 -0.01 -0.04 7 1 0.31 0.00 -0.40 -0.01 -0.01 0.02 0.01 0.01 -0.04 8 1 0.20 -0.24 -0.18 0.01 -0.06 -0.01 -0.01 0.01 0.01 9 6 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 10 6 0.02 -0.09 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 11 6 0.02 0.09 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 12 1 -0.02 0.00 0.00 0.00 -0.03 0.00 0.08 0.00 -0.02 13 1 0.01 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 -0.08 14 1 -0.13 0.05 0.07 0.01 -0.01 0.00 -0.05 0.02 0.03 15 1 -0.13 -0.05 0.07 -0.01 -0.01 0.00 -0.05 -0.02 0.03 16 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.01 -0.02 -0.01 -0.01 0.04 0.03 0.01 -0.04 -0.05 19 1 0.07 0.02 -0.10 0.36 -0.25 -0.21 -0.36 0.25 0.20 20 1 0.00 0.07 -0.18 -0.23 -0.26 -0.37 0.23 0.25 0.36 21 6 0.01 0.02 -0.01 0.01 0.04 -0.03 0.01 0.04 -0.05 22 1 0.00 -0.07 -0.18 0.23 -0.26 0.37 0.23 -0.25 0.36 23 1 0.07 -0.02 -0.10 -0.36 -0.25 0.21 -0.36 -0.25 0.20 49 50 51 A A A Frequencies -- 1554.5445 1568.2354 1595.2904 Red. masses -- 4.1183 1.0961 3.7622 Frc consts -- 5.8638 1.5883 5.6412 IR Inten -- 9.2038 6.3354 1.9258 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.28 -0.07 0.00 0.00 0.00 -0.16 -0.12 0.16 2 6 -0.07 -0.10 0.07 0.00 0.00 0.00 0.15 0.09 -0.17 3 6 -0.07 0.10 0.07 0.00 0.00 0.00 -0.15 0.09 0.17 4 6 0.09 -0.28 -0.07 0.00 0.00 0.00 0.16 -0.12 -0.16 5 1 -0.19 -0.26 0.12 0.00 0.01 0.00 0.09 0.45 -0.04 6 1 -0.07 -0.11 0.01 0.00 0.00 0.00 -0.14 0.11 0.25 7 1 -0.07 0.11 0.01 0.00 0.00 0.00 0.14 0.11 -0.25 8 1 -0.19 0.26 0.12 0.00 -0.01 0.00 -0.09 0.45 0.04 9 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 10 6 0.01 -0.17 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 11 6 0.01 0.17 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.01 0.00 -0.01 0.70 0.00 -0.12 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.09 0.00 -0.68 0.00 0.00 0.00 14 1 -0.13 0.07 0.18 0.00 0.00 -0.01 0.02 0.00 0.01 15 1 -0.13 -0.07 0.18 0.00 0.00 -0.01 -0.02 0.00 -0.01 16 8 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 -0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 18 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.02 0.00 -0.03 19 1 0.20 -0.02 -0.18 0.04 -0.03 -0.03 0.10 -0.06 -0.08 20 1 -0.09 0.00 -0.30 -0.03 -0.04 -0.03 -0.04 -0.01 -0.21 21 6 0.00 0.03 0.02 0.00 -0.01 0.00 -0.02 0.00 0.03 22 1 -0.09 0.00 -0.30 -0.03 0.04 -0.03 0.04 -0.01 0.21 23 1 0.20 0.02 -0.18 0.04 0.03 -0.03 -0.10 -0.06 0.08 52 53 54 A A A Frequencies -- 3005.3506 3017.0421 3034.9924 Red. masses -- 1.0555 1.0723 1.0685 Frc consts -- 5.6171 5.7509 5.7987 IR Inten -- 111.4567 20.9260 71.2463 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 -0.01 0.00 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.19 0.00 0.82 0.00 0.00 0.00 -0.01 0.00 -0.05 13 1 -0.52 0.00 -0.11 0.00 0.00 0.00 -0.02 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.02 0.03 0.04 19 1 -0.01 0.00 -0.01 0.46 0.22 0.47 -0.44 -0.21 -0.45 20 1 0.03 -0.01 -0.01 -0.15 0.05 0.03 0.21 -0.08 -0.05 21 6 0.00 0.00 0.00 0.03 -0.02 0.04 0.02 -0.03 0.04 22 1 0.03 0.01 -0.01 0.15 0.05 -0.03 0.21 0.08 -0.05 23 1 -0.01 0.00 -0.01 -0.46 0.22 -0.47 -0.44 0.21 -0.45 55 56 57 A A A Frequencies -- 3047.4057 3067.1549 3085.0460 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0988 6.0509 6.1396 IR Inten -- 78.3855 6.6651 35.0989 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 0.02 0.00 0.00 0.03 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 0.00 0.51 0.00 0.00 0.00 0.01 0.00 0.06 13 1 0.83 0.00 0.15 0.00 0.00 0.00 0.03 0.00 0.01 14 1 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.06 0.02 0.01 0.06 -0.01 0.00 19 1 -0.01 0.00 -0.01 0.08 0.05 0.10 -0.14 -0.08 -0.16 20 1 0.04 -0.02 -0.01 0.62 -0.24 -0.18 -0.60 0.24 0.18 21 6 0.00 0.00 0.00 0.06 0.02 -0.01 0.06 0.01 0.00 22 1 0.04 0.02 -0.01 -0.62 -0.24 0.18 -0.60 -0.24 0.18 23 1 -0.01 0.00 -0.01 -0.08 0.05 -0.10 -0.14 0.08 -0.16 58 59 60 A A A Frequencies -- 3152.0572 3157.4402 3170.3712 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3653 4.7001 44.0655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 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 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 5 1 0.24 -0.24 -0.34 0.15 -0.15 -0.21 -0.26 0.25 0.37 6 1 0.05 0.51 0.05 0.07 0.63 0.06 0.05 0.47 0.04 7 1 -0.05 0.51 -0.05 0.07 -0.63 0.06 -0.05 0.47 -0.04 8 1 -0.24 -0.24 0.34 0.15 0.15 -0.21 0.26 0.25 -0.37 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 20 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3184.5152 3285.0742 3302.0316 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5584 6.9291 7.0754 IR Inten -- 28.1409 0.0122 1.4080 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 -0.32 0.45 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 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 11 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 15 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 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 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 -- 944.099621778.565361899.16317 X 0.99987 0.00000 -0.01615 Y 0.00000 1.00000 0.00000 Z 0.01615 0.00000 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 0.04561 Rotational constants (GHZ): 1.91160 1.01472 0.95028 1 imaginary frequencies ignored. Zero-point vibrational energy 507719.3 (Joules/Mol) 121.34784 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.10 177.20 195.19 251.11 291.77 (Kelvin) 352.64 402.19 533.19 730.95 776.23 853.90 856.28 1018.32 1072.39 1121.25 1168.16 1197.56 1204.58 1225.49 1258.57 1326.37 1361.75 1381.20 1384.00 1446.48 1454.44 1466.90 1506.37 1536.44 1572.07 1593.45 1657.64 1695.66 1696.37 1729.08 1729.37 1767.24 1855.27 1874.57 1886.18 1958.04 2006.71 2083.00 2095.82 2122.42 2163.77 2193.88 2236.64 2256.34 2295.26 4324.02 4340.85 4366.67 4384.53 4412.95 4438.69 4535.10 4542.85 4561.45 4581.80 4726.48 4750.88 Zero-point correction= 0.193380 (Hartree/Particle) Thermal correction to Energy= 0.202700 Thermal correction to Enthalpy= 0.203645 Thermal correction to Gibbs Free Energy= 0.158970 Sum of electronic and zero-point Energies= -500.313185 Sum of electronic and thermal Energies= -500.303865 Sum of electronic and thermal Enthalpies= -500.302920 Sum of electronic and thermal Free Energies= -500.347595 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.196 36.701 94.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.512 Vibration 1 0.604 1.949 3.465 Vibration 2 0.610 1.930 3.050 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.108 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.756872D-73 -73.120978 -168.367273 Total V=0 0.672198D+16 15.827497 36.444160 Vib (Bot) 0.160610D-86 -86.794228 -199.851097 Vib (Bot) 1 0.206359D+01 0.314623 0.724446 Vib (Bot) 2 0.165809D+01 0.219607 0.505664 Vib (Bot) 3 0.150055D+01 0.176250 0.405830 Vib (Bot) 4 0.115295D+01 0.061812 0.142328 Vib (Bot) 5 0.982190D+00 -0.007804 -0.017970 Vib (Bot) 6 0.798140D+00 -0.097921 -0.225471 Vib (Bot) 7 0.687956D+00 -0.162439 -0.374030 Vib (Bot) 8 0.491072D+00 -0.308855 -0.711165 Vib (Bot) 9 0.321192D+00 -0.493235 -1.135715 Vib (Bot) 10 0.293805D+00 -0.531940 -1.224838 Vib (Bot) 11 0.253279D+00 -0.596401 -1.373264 Vib (Bot) 12 0.252146D+00 -0.598348 -1.377746 Vib (V=0) 0.142642D+03 2.154247 4.960336 Vib (V=0) 1 0.262330D+01 0.418848 0.964432 Vib (V=0) 2 0.223183D+01 0.348662 0.802824 Vib (V=0) 3 0.208166D+01 0.318409 0.733164 Vib (V=0) 4 0.175670D+01 0.244699 0.563439 Vib (V=0) 5 0.160213D+01 0.204699 0.471336 Vib (V=0) 6 0.144182D+01 0.158912 0.365907 Vib (V=0) 7 0.135046D+01 0.130482 0.300446 Vib (V=0) 8 0.120082D+01 0.079479 0.183006 Vib (V=0) 9 0.109428D+01 0.039127 0.090093 Vib (V=0) 10 0.107993D+01 0.033397 0.076898 Vib (V=0) 11 0.106049D+01 0.025507 0.058732 Vib (V=0) 12 0.105998D+01 0.025298 0.058250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639251D+06 5.805671 13.368052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001723 0.000000357 0.000000003 2 6 0.000001819 0.000000582 -0.000000025 3 6 -0.000001629 0.000000954 0.000000505 4 6 0.000001639 -0.000001153 0.000001345 5 1 -0.000000280 -0.000000075 0.000000346 6 1 -0.000000575 0.000000081 0.000000132 7 1 0.000000672 0.000000227 -0.000000580 8 1 0.000000034 0.000000022 0.000000262 9 6 0.000000906 -0.000000255 0.000000630 10 6 0.000001536 -0.000000307 -0.000001277 11 6 -0.000003825 -0.000000019 -0.000000050 12 1 -0.000000270 0.000000014 0.000000397 13 1 0.000000474 -0.000000270 -0.000000415 14 1 -0.000001075 0.000000365 0.000000765 15 1 -0.000000096 0.000000081 -0.000000630 16 8 -0.000000525 -0.000001892 -0.000001015 17 8 0.000001123 0.000001786 -0.000001017 18 6 -0.000000215 -0.000000015 -0.000000393 19 1 0.000000076 -0.000000070 0.000000205 20 1 0.000000973 -0.000000478 0.000000112 21 6 0.000000731 -0.000000005 0.000001693 22 1 -0.000000211 0.000000150 -0.000001495 23 1 0.000000441 -0.000000083 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003825 RMS 0.000000923 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 --- -0.10835 0.00153 0.00163 0.00218 0.00480 Eigenvalues --- 0.00523 0.01134 0.01582 0.01929 0.02140 Eigenvalues --- 0.02288 0.02888 0.03631 0.04123 0.04203 Eigenvalues --- 0.04507 0.05138 0.05273 0.05373 0.05893 Eigenvalues --- 0.05898 0.06350 0.07095 0.07501 0.08658 Eigenvalues --- 0.08700 0.09626 0.10391 0.11572 0.12702 Eigenvalues --- 0.13542 0.14589 0.15427 0.15845 0.17259 Eigenvalues --- 0.18923 0.19181 0.21430 0.22039 0.22828 Eigenvalues --- 0.24601 0.33026 0.37087 0.37114 0.42431 Eigenvalues --- 0.50951 0.53952 0.59608 0.62640 0.72026 Eigenvalues --- 0.74938 0.76101 0.77232 0.79510 0.83914 Eigenvalues --- 0.86330 0.86915 0.91952 0.97340 1.05421 Eigenvalues --- 1.07415 1.22267 1.24465 Eigenvalue 1 is -1.08D-01 should be greater than 0.000000 Eigenvector: X11 X10 X3 X2 Z11 1 0.40328 0.40328 -0.39558 -0.39558 -0.28607 Z10 Z2 Z3 Y10 Y11 1 -0.28606 0.16326 0.16326 0.13358 -0.13357 Angle between quadratic step and forces= 79.26 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000000 -0.000009 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.14848 0.00000 0.00000 -0.00001 -0.00001 -5.14849 Y1 0.78982 0.00000 0.00000 -0.00001 -0.00001 0.78981 Z1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 X2 -3.41198 0.00000 0.00000 0.00000 0.00000 -3.41198 Y2 2.03813 0.00000 0.00000 0.00000 0.00000 2.03813 Z2 1.51509 0.00000 0.00000 0.00000 0.00000 1.51510 X3 -3.41201 0.00000 0.00000 0.00002 0.00003 -3.41199 Y3 -3.11716 0.00000 0.00000 0.00000 0.00000 -3.11716 Z3 1.51504 0.00000 0.00000 0.00000 0.00000 1.51504 X4 -5.14852 0.00000 0.00000 0.00002 0.00002 -5.14850 Y4 -1.86880 0.00000 0.00000 -0.00001 -0.00001 -1.86881 Z4 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 X5 -6.17455 0.00000 0.00000 -0.00004 -0.00004 -6.17459 Y5 1.81171 0.00000 0.00000 -0.00002 -0.00002 1.81170 Z5 -1.45819 0.00000 0.00000 0.00003 0.00004 -1.45816 X6 -3.21449 0.00000 0.00000 -0.00004 -0.00004 -3.21452 Y6 4.07815 0.00000 0.00000 0.00001 0.00000 4.07815 Z6 1.34287 0.00000 0.00000 0.00001 0.00001 1.34288 X7 -3.21460 0.00000 0.00000 0.00007 0.00007 -3.21453 Y7 -5.15719 0.00000 0.00000 0.00001 0.00001 -5.15718 Z7 1.34280 0.00000 0.00000 -0.00002 -0.00002 1.34278 X8 -6.17464 0.00000 0.00000 0.00004 0.00004 -6.17460 Y8 -2.89064 0.00000 0.00000 -0.00001 -0.00002 -2.89066 Z8 -1.45820 0.00000 0.00000 -0.00001 0.00000 -1.45820 X9 3.37879 0.00000 0.00000 -0.00006 -0.00005 3.37874 Y9 -0.53952 0.00000 0.00000 -0.00001 -0.00001 -0.53953 Z9 2.15541 0.00000 0.00000 0.00004 0.00002 2.15543 X10 0.26767 0.00000 0.00000 0.00000 0.00000 0.26767 Y10 -1.85257 0.00000 0.00000 0.00001 0.00001 -1.85256 Z10 -0.47108 0.00000 0.00000 -0.00002 -0.00003 -0.47112 X11 0.26769 0.00000 0.00000 -0.00001 -0.00001 0.26768 Y11 0.77356 0.00000 0.00000 0.00001 0.00001 0.77357 Z11 -0.47107 0.00000 0.00000 -0.00001 -0.00002 -0.47109 X12 2.99405 0.00000 0.00000 -0.00023 -0.00021 2.99383 Y12 -0.53953 0.00000 0.00000 -0.00002 -0.00002 -0.53955 Z12 4.19630 0.00000 0.00000 0.00001 0.00000 4.19630 X13 5.42668 0.00000 0.00000 -0.00003 -0.00003 5.42665 Y13 -0.53951 0.00000 0.00000 -0.00002 -0.00002 -0.53953 Z13 1.81960 0.00000 0.00000 0.00020 0.00018 1.81978 X14 -0.21417 0.00000 0.00000 -0.00005 -0.00005 -0.21422 Y14 -3.07643 0.00000 0.00000 0.00001 0.00001 -3.07642 Z14 -2.02375 0.00000 0.00000 0.00000 -0.00001 -2.02377 X15 -0.21420 0.00000 0.00000 -0.00001 -0.00001 -0.21422 Y15 1.99745 0.00000 0.00000 0.00001 0.00001 1.99746 Z15 -2.02369 0.00000 0.00000 -0.00001 -0.00002 -2.02371 X16 2.26585 0.00000 0.00000 0.00002 0.00003 2.26588 Y16 -2.70885 0.00000 0.00000 0.00000 0.00000 -2.70885 Z16 1.01294 0.00000 0.00000 -0.00006 -0.00008 1.01287 X17 2.26584 0.00000 0.00000 0.00004 0.00004 2.26588 Y17 1.62982 0.00000 0.00000 0.00000 0.00000 1.62982 Z17 1.01298 0.00000 0.00000 -0.00005 -0.00006 1.01291 X18 -2.64829 0.00000 0.00000 0.00000 0.00001 -2.64828 Y18 -2.01136 0.00000 0.00000 0.00000 0.00000 -2.01135 Z18 4.04267 0.00000 0.00000 0.00001 0.00001 4.04268 X19 -3.99681 0.00000 0.00000 -0.00003 -0.00002 -3.99683 Y19 -2.69731 0.00000 0.00000 0.00003 0.00003 -2.69728 Z19 5.46249 0.00000 0.00000 -0.00001 -0.00001 5.46248 X20 -0.80925 0.00000 0.00000 -0.00002 0.00000 -0.80926 Y20 -2.77631 0.00000 0.00000 -0.00002 -0.00002 -2.77633 Z20 4.60242 0.00000 0.00000 0.00004 0.00003 4.60245 X21 -2.64833 0.00000 0.00000 0.00004 0.00005 -2.64828 Y21 0.93226 0.00000 0.00000 0.00001 0.00001 0.93227 Z21 4.04272 0.00000 0.00000 0.00000 -0.00001 4.04271 X22 -0.80933 0.00000 0.00000 0.00007 0.00008 -0.80925 Y22 1.69724 0.00000 0.00000 -0.00001 -0.00001 1.69723 Z22 4.60259 0.00000 0.00000 -0.00008 -0.00009 4.60250 X23 -3.99694 0.00000 0.00000 0.00010 0.00011 -3.99682 Y23 1.61814 0.00000 0.00000 0.00003 0.00003 1.61817 Z23 5.46249 0.00000 0.00000 0.00004 0.00004 5.46253 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-3.557088D-10 Optimization completed. -- Stationary point found. 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 14 minutes 11.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 23:18:26 2017.