Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11408. 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 25-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 2\exo_TS\exo_TS_freq_631Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-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; ----------------- exo_TS_freq_631Gd ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.10959 -0.70399 -0.72662 C -1.19394 -1.36452 0.07833 C -1.19412 1.36453 0.07814 C -2.10969 0.70376 -0.72671 C 0.75851 -0.69468 -0.97093 H 0.50625 -1.34474 -1.79208 C 0.7585 0.69454 -0.97105 H 0.50621 1.34448 -1.79229 H -1.08881 2.44471 -0.01249 H -1.08848 -2.44469 -0.01212 C -0.79228 0.77922 1.41662 H 0.18116 1.18368 1.71501 H -1.50738 1.14214 2.16793 C -0.79233 -0.77896 1.41677 H 0.18103 -1.1834 1.71549 H -1.50764 -1.14168 2.16797 O 1.81587 1.14792 -0.18581 O 1.81587 -1.14792 -0.18562 C 2.4041 0.00005 0.41867 H 3.48751 0.00004 0.24027 H 2.19994 0.00014 1.4982 H -2.64941 1.24419 -1.50198 H -2.64922 -1.24459 -1.50183 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 -2.109594 -0.703994 -0.726622 2 6 0 -1.193942 -1.364522 0.078333 3 6 0 -1.194123 1.364534 0.078144 4 6 0 -2.109691 0.703761 -0.726711 5 6 0 0.758508 -0.694676 -0.970926 6 1 0 0.506246 -1.344738 -1.792080 7 6 0 0.758503 0.694544 -0.971047 8 1 0 0.506207 1.344484 -1.792288 9 1 0 -1.088808 2.444705 -0.012488 10 1 0 -1.088481 -2.444694 -0.012119 11 6 0 -0.792282 0.779221 1.416620 12 1 0 0.181164 1.183678 1.715012 13 1 0 -1.507384 1.142137 2.167933 14 6 0 -0.792325 -0.778956 1.416768 15 1 0 0.181029 -1.183398 1.715488 16 1 0 -1.507638 -1.141683 2.167973 17 8 0 1.815869 1.147922 -0.185813 18 8 0 1.815874 -1.147924 -0.185616 19 6 0 2.404098 0.000048 0.418666 20 1 0 3.487507 0.000035 0.240265 21 1 0 2.199935 0.000139 1.498199 22 1 0 -2.649413 1.244187 -1.501975 23 1 0 -2.649222 -1.244593 -1.501830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386603 0.000000 3 C 2.400946 2.729056 0.000000 4 C 1.407755 2.400935 1.386606 0.000000 5 C 2.878503 2.315534 3.025502 3.200286 0.000000 6 H 2.896269 2.527741 3.705286 3.489196 1.077270 7 C 3.200255 3.025391 2.315694 2.878597 1.389220 8 H 3.489172 3.705191 2.527853 2.896360 2.212796 9 H 3.386192 3.811760 1.089071 2.140842 3.766549 10 H 2.140846 1.089071 3.811761 3.386190 2.719052 11 C 2.920398 2.558902 1.515119 2.516968 3.205885 12 H 3.843495 3.326103 2.145568 3.382358 3.328033 13 H 3.485585 3.278416 2.124808 2.988965 4.284925 14 C 2.516930 1.515121 2.558887 2.920343 2.848380 15 H 3.382408 2.145607 3.326244 3.843579 2.790905 16 H 2.988746 2.124772 3.278231 3.485302 3.897168 17 O 4.373937 3.929518 3.029298 3.987464 2.264858 18 O 3.987363 3.029121 3.929643 4.373966 1.392899 19 C 4.709647 3.863130 3.863285 4.709712 2.263089 20 H 5.723466 4.878955 4.879119 5.723539 3.065460 21 H 4.900783 3.923865 3.923998 4.900835 2.942288 22 H 2.165176 3.379517 2.151541 1.088299 3.956656 23 H 1.088298 2.151543 3.379523 2.165176 3.492405 6 7 8 9 10 6 H 0.000000 7 C 2.212781 0.000000 8 H 2.689222 1.077271 0.000000 9 H 4.480070 2.719275 2.631016 0.000000 10 H 2.630840 3.766392 4.479944 4.889399 0.000000 11 C 4.061174 2.848343 3.507519 2.214523 3.538737 12 H 4.335696 2.790607 3.525998 2.487423 4.214269 13 H 5.091263 3.897150 4.447341 2.574126 4.218230 14 C 3.507578 3.205921 4.061185 3.538738 2.214522 15 H 3.526305 3.328305 4.335945 4.214442 2.487398 16 H 4.447357 4.284924 5.091195 4.218057 2.574166 17 O 3.241691 1.392899 2.081973 3.185724 4.623019 18 O 2.081967 2.264867 3.241716 4.623217 3.185434 19 C 3.209001 2.263097 3.209021 4.285164 4.284909 20 H 3.850553 3.065466 3.850580 5.194512 5.194234 21 H 3.937412 2.942295 3.937421 4.367369 4.367144 22 H 4.092050 3.492547 3.170533 2.468867 4.273643 23 H 3.170371 3.956586 4.091994 4.273634 2.468885 11 12 13 14 15 11 C 0.000000 12 H 1.095546 0.000000 13 H 1.098886 1.748730 0.000000 14 C 1.558177 2.211009 2.183153 0.000000 15 H 2.211002 2.367076 2.909219 1.095548 0.000000 16 H 2.183149 2.909386 2.283820 1.098887 1.748736 17 O 3.083210 2.507324 4.072366 3.617154 3.423843 18 O 3.617116 3.423599 4.672003 3.083257 2.507623 19 C 3.438003 2.832477 4.434410 3.438048 2.832724 20 H 4.506388 3.808910 5.474417 4.506434 3.809146 21 H 3.093055 2.350151 3.936612 3.093096 2.350310 22 H 3.490462 4.285421 3.844850 4.007611 4.925103 23 H 4.007668 4.925003 4.524095 3.490430 4.285464 16 17 18 19 20 16 H 0.000000 17 O 4.672076 0.000000 18 O 4.072487 2.295846 0.000000 19 C 4.434558 1.424438 1.424431 0.000000 20 H 5.474582 2.072091 2.072086 1.097999 0.000000 21 H 3.936807 2.073839 2.073833 1.098669 1.800067 22 H 4.523775 4.656210 5.233907 5.547496 6.499623 23 H 3.844640 5.233839 4.656055 5.547385 6.499495 21 22 23 21 H 0.000000 22 H 5.836512 0.000000 23 H 5.836425 2.488780 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 2.109594 0.703994 -0.726622 2 6 0 1.193942 1.364522 0.078333 3 6 0 1.194123 -1.364534 0.078144 4 6 0 2.109691 -0.703761 -0.726711 5 6 0 -0.758508 0.694676 -0.970926 6 1 0 -0.506246 1.344738 -1.792080 7 6 0 -0.758503 -0.694544 -0.971047 8 1 0 -0.506207 -1.344484 -1.792288 9 1 0 1.088808 -2.444705 -0.012488 10 1 0 1.088481 2.444694 -0.012119 11 6 0 0.792282 -0.779221 1.416620 12 1 0 -0.181164 -1.183678 1.715012 13 1 0 1.507384 -1.142137 2.167933 14 6 0 0.792325 0.778956 1.416768 15 1 0 -0.181029 1.183398 1.715488 16 1 0 1.507638 1.141683 2.167973 17 8 0 -1.815869 -1.147922 -0.185813 18 8 0 -1.815874 1.147924 -0.185616 19 6 0 -2.404098 -0.000048 0.418666 20 1 0 -3.487507 -0.000035 0.240265 21 1 0 -2.199935 -0.000139 1.498199 22 1 0 2.649413 -1.244187 -1.501975 23 1 0 2.649222 1.244593 -1.501830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100645 1.0127464 0.9486857 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986554847923 1.330355980967 -1.373116766493 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 3.986554847923 1.330355980967 -1.373116766493 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 3.986554847923 1.330355980967 -1.373116766493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986554847923 1.330355980967 -1.373116766493 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256223318413 2.578572981224 0.148027732804 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 2.256223318413 2.578572981224 0.148027732804 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 2.256223318413 2.578572981224 0.148027732804 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256223318413 2.578572981224 0.148027732804 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256565426935 -2.578595460080 0.147670574565 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 2.256565426935 -2.578595460080 0.147670574565 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 2.256565426935 -2.578595460080 0.147670574565 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256565426935 -2.578595460080 0.147670574565 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986738186482 -1.329915431231 -1.373284952119 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 3.986738186482 -1.329915431231 -1.373284952119 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 3.986738186482 -1.329915431231 -1.373284952119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986738186482 -1.329915431231 -1.373284952119 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.433372453027 1.312747441299 -1.834784419662 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.433372453027 1.312747441299 -1.834784419662 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.433372453027 1.312747441299 -1.834784419662 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.433372453027 1.312747441299 -1.834784419662 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.956666375512 2.541186596989 -3.386540592585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.956666375512 2.541186596989 -3.386540592585 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -1.433362969734 -1.312497897028 -1.835013076524 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 -1.433362969734 -1.312497897028 -1.835013076524 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 -1.433362969734 -1.312497897028 -1.835013076524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -1.433362969734 -1.312497897028 -1.835013076524 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.956592609094 -2.540706493541 -3.386933655621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.956592609094 -2.540706493541 -3.386933655621 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.057548946202 -4.619822829393 -0.023599084311 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 96 - 96 2.057548946202 -4.619822829393 -0.023599084311 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.056930883761 4.619802235004 -0.022901775368 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.056930883761 4.619802235004 -0.022901775368 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 1.497195973366 -1.472514198089 2.677023650005 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 34 SP 3 bf 100 - 103 1.497195973366 -1.472514198089 2.677023650005 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 35 SP 1 bf 104 - 107 1.497195973366 -1.472514198089 2.677023650005 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 1.497195973366 -1.472514198089 2.677023650005 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -0.342350361695 -2.236827184906 3.240902810249 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -0.342350361695 -2.236827184906 3.240902810249 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 2.848542919500 -2.158326029489 4.096799460082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 2.848542919500 -2.158326029489 4.096799460082 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 1.497277192712 1.472013598474 2.677303329473 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 C14 Shell 42 SP 3 bf 119 - 122 1.497277192712 1.472013598474 2.677303329473 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 C14 Shell 43 SP 1 bf 123 - 126 1.497277192712 1.472013598474 2.677303329473 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 1.497277192712 1.472013598474 2.677303329473 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.342095307728 2.236298190824 3.241802319888 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.342095307728 2.236298190824 3.241802319888 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 2.849022852955 2.157468307325 4.096875049127 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 2.849022852955 2.157468307325 4.096875049127 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.431495120646 -2.169258178086 -0.351135866293 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 50 SP 3 bf 138 - 141 -3.431495120646 -2.169258178086 -0.351135866293 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 51 SP 1 bf 142 - 145 -3.431495120646 -2.169258178086 -0.351135866293 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.431495120646 -2.169258178086 -0.351135866293 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.431504626560 2.169262005195 -0.350763590245 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 54 SP 3 bf 153 - 156 -3.431504626560 2.169262005195 -0.350763590245 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 55 SP 1 bf 157 - 160 -3.431504626560 2.169262005195 -0.350763590245 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.431504626560 2.169262005195 -0.350763590245 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -4.543086862708 -0.000090697703 0.791163896787 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 -4.543086862708 -0.000090697703 0.791163896787 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 -4.543086862708 -0.000090697703 0.791163896787 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -4.543086862708 -0.000090697703 0.791163896787 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -6.590433162612 -0.000066158295 0.454034864954 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -6.590433162612 -0.000066158295 0.454034864954 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -4.157274706237 -0.000262657687 2.831185618200 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -4.157274706237 -0.000262657687 2.831185618200 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.006664967860 -2.351172552855 -2.838321592804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.006664967860 -2.351172552855 -2.838321592804 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.006303968071 2.351940052143 -2.838047582515 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.006303968071 2.351940052143 -2.838047582515 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5339882864 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.95D-13 1.00D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.50D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04160 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16020 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27990 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00007 0.00009 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 0.00002 0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00086 -0.00079 0.00019 0.00040 0.00110 7 3PX -0.00035 0.00030 -0.00024 0.00002 -0.00054 8 3PY -0.00027 -0.00003 -0.00025 0.00017 -0.00035 9 3PZ 0.00025 -0.00014 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00001 0.00002 -0.00002 0.00000 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00006 16 2 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00010 -0.00011 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00086 0.00076 -0.00079 0.00149 -0.00368 22 3PX 0.00005 0.00012 0.00019 -0.00090 0.00076 23 3PY 0.00040 -0.00028 0.00067 -0.00037 0.00137 24 3PZ -0.00008 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 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0.00000 172 3S 0.00030 -0.02762 0.21128 0.00000 0.00000 173 3PX 0.00012 0.00000 0.00000 0.08854 0.00000 174 3PY 0.00005 0.00000 0.00000 0.00000 0.04043 175 3PZ 0.00021 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00141 0.00019 0.00000 0.00000 177 4YY 0.00010 -0.00104 -0.00728 0.00000 0.00000 178 4ZZ 0.00000 -0.00140 -0.00031 0.00000 0.00000 179 4XY 0.00010 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 -0.00189 0.03335 0.09740 0.00000 183 2S 0.00001 -0.00112 0.01682 0.05688 0.00000 184 21 H 1S 0.00003 -0.00189 0.03298 0.00488 0.00000 185 2S -0.00016 -0.00105 0.01599 0.00409 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 2PZ 0.42488 172 3S 0.00000 0.23348 173 3PX 0.00000 0.00000 0.06207 174 3PY 0.00000 0.00000 0.00000 0.02606 175 3PZ 0.08273 0.00000 0.00000 0.00000 0.06494 176 4XX 0.00000 0.00151 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00812 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00201 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00386 0.03985 0.04872 0.00000 0.00026 183 2S 0.00315 0.02109 0.04010 0.00000 -0.00020 184 21 H 1S 0.09572 0.04348 0.00168 0.00000 0.04186 185 2S 0.05686 0.03018 0.00184 0.00000 0.02576 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 4XX 0.00335 177 4YY -0.00041 0.00343 178 4ZZ -0.00055 -0.00046 0.00350 179 4XY 0.00000 0.00000 0.00000 0.00248 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00896 -0.00137 -0.00146 0.00000 0.00049 183 2S 0.00902 -0.00240 -0.00536 0.00000 0.00008 184 21 H 1S -0.00142 -0.00145 0.00894 0.00000 0.00061 185 2S -0.00569 -0.00314 0.01031 0.00000 0.00010 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YZ 0.00274 182 20 H 1S 0.00000 0.22350 183 2S 0.00000 0.11454 0.16573 184 21 H 1S 0.00000 -0.00073 -0.01185 0.22401 185 2S 0.00000 -0.01284 -0.04733 0.12138 0.19877 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.21693 187 2S 0.11783 0.17164 188 23 H 1S -0.00001 -0.00093 0.21693 189 2S -0.00093 -0.00553 0.11783 0.17164 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32196 8 3PY 0.20204 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61236 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64895 49 2PY 0.74796 50 2PZ 0.68315 51 3S 0.50002 52 3PX 0.32197 53 3PY 0.20202 54 3PZ 0.30110 55 4XX -0.01176 56 4YY 0.00154 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 C 1S 1.99219 62 2S 0.70394 63 2PX 0.59317 64 2PY 0.75710 65 2PZ 0.65429 66 3S 0.49498 67 3PX 0.25385 68 3PY 0.17399 69 3PZ 0.26762 70 4XX -0.00742 71 4YY 0.00527 72 4ZZ -0.00003 73 4XY 0.01112 74 4XZ 0.01091 75 4YZ 0.01425 76 6 H 1S 0.52971 77 2S 0.30213 78 7 C 1S 1.99219 79 2S 0.70394 80 2PX 0.59317 81 2PY 0.75708 82 2PZ 0.65430 83 3S 0.49498 84 3PX 0.25386 85 3PY 0.17399 86 3PZ 0.26762 87 4XX -0.00743 88 4YY 0.00526 89 4ZZ -0.00003 90 4XY 0.01112 91 4XZ 0.01091 92 4YZ 0.01425 93 8 H 1S 0.52970 94 2S 0.30213 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53359 98 2S 0.34361 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72499 102 2PY 0.68460 103 2PZ 0.69614 104 3S 0.58935 105 3PX 0.33284 106 3PY 0.27010 107 3PZ 0.28727 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00968 113 4YZ 0.00762 114 12 H 1S 0.53199 115 2S 0.32147 116 13 H 1S 0.52953 117 2S 0.32409 118 14 C 1S 1.99220 119 2S 0.68132 120 2PX 0.72499 121 2PY 0.68460 122 2PZ 0.69614 123 3S 0.58934 124 3PX 0.33283 125 3PY 0.27009 126 3PZ 0.28728 127 4XX 0.00505 128 4YY -0.00217 129 4ZZ -0.00062 130 4XY 0.00716 131 4XZ 0.00969 132 4YZ 0.00762 133 15 H 1S 0.53199 134 2S 0.32148 135 16 H 1S 0.52953 136 2S 0.32409 137 17 O 1S 1.99234 138 2S 0.89932 139 2PX 0.93697 140 2PY 0.96358 141 2PZ 1.01235 142 3S 1.00625 143 3PX 0.52122 144 3PY 0.55961 145 3PZ 0.56878 146 4XX 0.00128 147 4YY -0.00122 148 4ZZ -0.00484 149 4XY 0.00766 150 4XZ 0.00371 151 4YZ 0.00696 152 18 O 1S 1.99234 153 2S 0.89932 154 2PX 0.93697 155 2PY 0.96356 156 2PZ 1.01237 157 3S 1.00625 158 3PX 0.52122 159 3PY 0.55959 160 3PZ 0.56879 161 4XX 0.00128 162 4YY -0.00122 163 4ZZ -0.00484 164 4XY 0.00765 165 4XZ 0.00371 166 4YZ 0.00696 167 19 C 1S 1.99193 168 2S 0.70992 169 2PX 0.73001 170 2PY 0.53059 171 2PZ 0.72492 172 3S 0.45533 173 3PX 0.24765 174 3PY 0.09849 175 3PZ 0.23700 176 4XX 0.01406 177 4YY 0.00335 178 4ZZ 0.01373 179 4XY 0.01768 180 4XZ 0.00681 181 4YZ 0.01937 182 20 H 1S 0.54013 183 2S 0.30933 184 21 H 1S 0.54160 185 2S 0.31784 186 22 H 1S 0.53307 187 2S 0.35110 188 23 H 1S 0.53307 189 2S 0.35110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906257 0.553405 -0.043944 0.509928 -0.016902 -0.004215 2 C 0.553405 4.999284 -0.022710 -0.043944 0.109665 -0.018630 3 C -0.043944 -0.022710 4.999254 0.553430 -0.006324 0.001041 4 C 0.509928 -0.043944 0.553430 4.906207 -0.022832 0.002106 5 C -0.016902 0.109665 -0.006324 -0.022832 4.923715 0.381032 6 H -0.004215 -0.018630 0.001041 0.002106 0.381032 0.540700 7 C -0.022838 -0.006325 0.109652 -0.016887 0.490222 -0.042178 8 H 0.002106 0.001041 -0.018623 -0.004214 -0.042178 -0.000192 9 H 0.007379 0.000137 0.361913 -0.042415 0.001099 -0.000034 10 H -0.042416 0.361914 0.000137 0.007379 -0.008904 -0.000381 11 C -0.031232 -0.033021 0.374478 -0.023519 -0.014419 0.000286 12 H 0.001074 0.001388 -0.033820 0.003492 0.000553 -0.000050 13 H 0.001687 0.002385 -0.039431 -0.005861 0.000341 0.000003 14 C -0.023518 0.374475 -0.033026 -0.031229 -0.004124 0.000461 15 H 0.003493 -0.033812 0.001390 0.001073 -0.010503 0.000522 16 H -0.005865 -0.039437 0.002383 0.001689 0.002065 -0.000059 17 O 0.000474 -0.000389 -0.010794 0.000580 -0.039177 0.002500 18 O 0.000580 -0.010799 -0.000388 0.000474 0.230646 -0.036733 19 C -0.000126 0.000260 0.000261 -0.000126 -0.058175 0.005649 20 H 0.000006 -0.000074 -0.000074 0.000006 0.003982 0.000081 21 H -0.000062 0.000715 0.000714 -0.000062 0.004888 -0.000394 22 H -0.051752 0.006077 -0.052126 0.367130 -0.000074 0.000020 23 H 0.367131 -0.052128 0.006077 -0.051750 0.000631 0.000298 7 8 9 10 11 12 1 C -0.022838 0.002106 0.007379 -0.042416 -0.031232 0.001074 2 C -0.006325 0.001041 0.000137 0.361914 -0.033021 0.001388 3 C 0.109652 -0.018623 0.361913 0.000137 0.374478 -0.033820 4 C -0.016887 -0.004214 -0.042415 0.007379 -0.023519 0.003492 5 C 0.490222 -0.042178 0.001099 -0.008904 -0.014419 0.000553 6 H -0.042178 -0.000192 -0.000034 -0.000381 0.000286 -0.000050 7 C 4.923717 0.381030 -0.008900 0.001100 -0.004117 -0.010513 8 H 0.381030 0.540693 -0.000379 -0.000034 0.000461 0.000522 9 H -0.008900 -0.000379 0.613634 -0.000004 -0.051200 -0.000665 10 H 0.001100 -0.000034 -0.000004 0.613632 0.005215 -0.000156 11 C -0.004117 0.000461 -0.051200 0.005215 5.060594 0.352743 12 H -0.010513 0.000522 -0.000665 -0.000156 0.352743 0.605950 13 H 0.002064 -0.000059 -0.000657 -0.000112 0.375819 -0.042570 14 C -0.014423 0.000286 0.005215 -0.051199 0.333679 -0.027675 15 H 0.000553 -0.000050 -0.000156 -0.000667 -0.027676 -0.012412 16 H 0.000341 0.000003 -0.000112 -0.000656 -0.034060 0.004405 17 O 0.230649 -0.036732 0.000523 -0.000011 -0.004501 0.013084 18 O -0.039176 0.002500 -0.000011 0.000524 0.000320 0.000124 19 C -0.058174 0.005649 -0.000038 -0.000038 -0.000448 -0.000292 20 H 0.003982 0.000081 0.000000 0.000000 0.000065 0.000259 21 H 0.004888 -0.000394 0.000009 0.000009 0.000523 -0.001805 22 H 0.000631 0.000298 -0.007995 -0.000145 0.005698 -0.000199 23 H -0.000074 0.000020 -0.000145 -0.007994 -0.000156 0.000017 13 14 15 16 17 18 1 C 0.001687 -0.023518 0.003493 -0.005865 0.000474 0.000580 2 C 0.002385 0.374475 -0.033812 -0.039437 -0.000389 -0.010799 3 C -0.039431 -0.033026 0.001390 0.002383 -0.010794 -0.000388 4 C -0.005861 -0.031229 0.001073 0.001689 0.000580 0.000474 5 C 0.000341 -0.004124 -0.010503 0.002065 -0.039177 0.230646 6 H 0.000003 0.000461 0.000522 -0.000059 0.002500 -0.036733 7 C 0.002064 -0.014423 0.000553 0.000341 0.230649 -0.039176 8 H -0.000059 0.000286 -0.000050 0.000003 -0.036732 0.002500 9 H -0.000657 0.005215 -0.000156 -0.000112 0.000523 -0.000011 10 H -0.000112 -0.051199 -0.000667 -0.000656 -0.000011 0.000524 11 C 0.375819 0.333679 -0.027676 -0.034060 -0.004501 0.000320 12 H -0.042570 -0.027675 -0.012412 0.004405 0.013084 0.000124 13 H 0.602096 -0.034061 0.004404 -0.012447 0.000029 -0.000028 14 C -0.034061 5.060580 0.352750 0.375820 0.000321 -0.004494 15 H 0.004404 0.352750 0.605942 -0.042567 0.000123 0.013074 16 H -0.012447 0.375820 -0.042567 0.602094 -0.000028 0.000029 17 O 0.000029 0.000321 0.000123 -0.000028 8.190562 -0.042486 18 O -0.000028 -0.004494 0.013074 0.000029 -0.042486 8.190572 19 C -0.000014 -0.000448 -0.000291 -0.000014 0.255652 0.255655 20 H -0.000002 0.000066 0.000259 -0.000002 -0.035471 -0.035472 21 H 0.000088 0.000521 -0.001802 0.000088 -0.050943 -0.050944 22 H -0.000050 -0.000156 0.000017 -0.000001 -0.000014 0.000001 23 H -0.000001 0.005698 -0.000199 -0.000050 0.000001 -0.000014 19 20 21 22 23 1 C -0.000126 0.000006 -0.000062 -0.051752 0.367131 2 C 0.000260 -0.000074 0.000715 0.006077 -0.052128 3 C 0.000261 -0.000074 0.000714 -0.052126 0.006077 4 C -0.000126 0.000006 -0.000062 0.367130 -0.051750 5 C -0.058175 0.003982 0.004888 -0.000074 0.000631 6 H 0.005649 0.000081 -0.000394 0.000020 0.000298 7 C -0.058174 0.003982 0.004888 0.000631 -0.000074 8 H 0.005649 0.000081 -0.000394 0.000298 0.000020 9 H -0.000038 0.000000 0.000009 -0.007995 -0.000145 10 H -0.000038 0.000000 0.000009 -0.000145 -0.007994 11 C -0.000448 0.000065 0.000523 0.005698 -0.000156 12 H -0.000292 0.000259 -0.001805 -0.000199 0.000017 13 H -0.000014 -0.000002 0.000088 -0.000050 -0.000001 14 C -0.000448 0.000066 0.000521 -0.000156 0.005698 15 H -0.000291 0.000259 -0.001802 0.000017 -0.000199 16 H -0.000014 -0.000002 0.000088 -0.000001 -0.000050 17 O 0.255652 -0.035471 -0.050943 -0.000014 0.000001 18 O 0.255655 -0.035472 -0.050944 0.000001 -0.000014 19 C 4.669066 0.366225 0.360621 0.000000 0.000000 20 H 0.366225 0.618301 -0.072753 0.000000 0.000000 21 H 0.360621 -0.072753 0.665537 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.624219 -0.007408 23 H 0.000000 0.000000 0.000000 -0.007408 0.624218 Mulliken charges: 1 1 C -0.110653 2 C -0.149476 3 C -0.149467 4 C -0.110655 5 C 0.074773 6 H 0.168164 7 C 0.074774 8 H 0.168164 9 H 0.122802 10 H 0.122807 11 C -0.285531 12 H 0.146544 13 H 0.146375 14 C -0.285518 15 H 0.146534 16 H 0.146381 17 O -0.473954 18 O -0.473956 19 C 0.199147 20 H 0.150534 21 H 0.140556 22 H 0.115828 23 H 0.115827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C -0.026669 3 C -0.026665 4 C 0.005173 5 C 0.242938 7 C 0.242938 11 C 0.007388 14 C 0.007396 17 O -0.473954 18 O -0.473956 19 C 0.490237 APT charges: 1 1 C -0.099222 2 C 0.123532 3 C 0.123496 4 C -0.099155 5 C 0.345732 6 H 0.008166 7 C 0.345742 8 H 0.008169 9 H -0.027093 10 H -0.027088 11 C 0.068938 12 H -0.021292 13 H -0.041895 14 C 0.068947 15 H -0.021301 16 H -0.041896 17 O -0.678521 18 O -0.678479 19 C 0.788433 20 H -0.078348 21 H -0.070690 22 H 0.001911 23 H 0.001913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097309 2 C 0.096444 3 C 0.096402 4 C -0.097243 5 C 0.353897 7 C 0.353912 11 C 0.005751 14 C 0.005750 17 O -0.678521 18 O -0.678479 19 C 0.639395 Electronic spatial extent (au): = 1462.8723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0617 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= -2.5923 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7850 ZZ= 3.3744 XY= 0.0000 XZ= -2.5923 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3317 YYY= 0.0011 ZZZ= -4.5898 XYY= 4.5858 XXY= -0.0010 XXZ= 2.3233 XZZ= -4.2929 YZZ= -0.0002 YYZ= -4.6297 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3414 YYYY= -454.0208 ZZZZ= -400.8090 XXXY= 0.0009 XXXZ= -25.2457 YYYX= -0.0016 YYYZ= -0.0009 ZZZX= 1.4221 ZZZY= 0.0017 XXYY= -270.3052 XXZZ= -230.4590 YYZZ= -137.0171 XXYZ= -0.0017 YYXZ= -2.4753 ZZXY= -0.0006 N-N= 6.505339882864D+02 E-N=-2.466036496214D+03 KE= 4.958567200112D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026215 2 O -19.176831 29.026287 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890009 7 O -10.186414 15.884505 8 O -10.180369 15.882764 9 O -10.180193 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107169 2.296508 13 O -1.013194 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721685 16 O -0.733695 1.473754 17 O -0.728677 1.513929 18 O -0.643758 1.895233 19 O -0.614529 1.756542 20 O -0.603988 1.457198 21 O -0.584676 1.408521 22 O -0.532374 1.336083 23 O -0.511539 1.178824 24 O -0.494177 0.996027 25 O -0.470196 1.352493 26 O -0.446712 1.573915 27 O -0.443553 1.142908 28 O -0.441046 1.573870 29 O -0.405579 1.357445 30 O -0.397903 1.212975 31 O -0.389634 1.719143 32 O -0.384147 1.292298 33 O -0.373289 1.575075 34 O -0.355257 2.366667 35 O -0.348818 1.413661 36 O -0.328580 1.796910 37 O -0.319424 1.470139 38 O -0.317079 1.391308 39 O -0.286259 1.368464 40 O -0.198005 1.279523 41 O -0.185597 1.798740 42 V -0.006986 1.479532 43 V 0.010188 1.673709 44 V 0.083785 0.940061 45 V 0.112324 0.984493 46 V 0.119132 1.770410 47 V 0.122469 1.842652 48 V 0.123158 0.999995 49 V 0.135170 1.073440 50 V 0.144244 1.535433 51 V 0.145258 1.041205 52 V 0.163941 1.653339 53 V 0.171442 1.388413 54 V 0.177647 1.367783 55 V 0.192700 1.270979 56 V 0.197769 2.353327 57 V 0.203001 1.219668 58 V 0.228880 1.314466 59 V 0.236118 1.143570 60 V 0.242720 1.412608 61 V 0.249116 1.439822 62 V 0.304390 1.683469 63 V 0.313625 1.479595 64 V 0.326617 1.752288 65 V 0.370133 2.525652 66 V 0.432159 1.929589 67 V 0.473980 1.814288 68 V 0.477971 1.842656 69 V 0.491400 1.616027 70 V 0.508304 2.036371 71 V 0.523167 2.095535 72 V 0.546531 2.522594 73 V 0.547872 1.755763 74 V 0.548668 2.108113 75 V 0.568905 2.371551 76 V 0.579345 2.171906 77 V 0.607435 2.323821 78 V 0.613355 1.950983 79 V 0.618226 1.942443 80 V 0.636306 2.358906 81 V 0.663090 2.521668 82 V 0.678634 2.532041 83 V 0.712831 2.399506 84 V 0.722928 2.418491 85 V 0.740942 2.512545 86 V 0.751900 2.579577 87 V 0.775362 2.174549 88 V 0.795749 2.393712 89 V 0.798774 2.614826 90 V 0.810704 2.533068 91 V 0.828474 2.500812 92 V 0.842101 2.285759 93 V 0.854433 2.766063 94 V 0.864506 2.706413 95 V 0.880607 2.597094 96 V 0.884451 2.489190 97 V 0.885197 2.710979 98 V 0.887089 2.868312 99 V 0.898055 2.577248 100 V 0.913848 2.700563 101 V 0.937167 2.656026 102 V 0.940301 2.589400 103 V 0.951234 2.714946 104 V 1.007937 2.256273 105 V 1.014391 2.336252 106 V 1.022953 2.836219 107 V 1.027245 2.464986 108 V 1.092087 3.076117 109 V 1.099203 2.654223 110 V 1.114143 2.823507 111 V 1.149209 2.616008 112 V 1.151866 2.999925 113 V 1.189457 2.470874 114 V 1.204053 2.548136 115 V 1.251268 2.394755 116 V 1.264393 2.522645 117 V 1.367267 2.620164 118 V 1.370453 2.851783 119 V 1.398335 2.557566 120 V 1.427056 2.655207 121 V 1.432162 2.569739 122 V 1.438598 2.643791 123 V 1.475739 2.604532 124 V 1.492043 2.727383 125 V 1.526425 2.731799 126 V 1.585291 2.729113 127 V 1.639986 2.848141 128 V 1.661090 2.867835 129 V 1.720440 2.847395 130 V 1.723417 2.956385 131 V 1.758452 2.890040 132 V 1.770893 3.084049 133 V 1.794191 3.089685 134 V 1.860009 3.080345 135 V 1.877779 3.223066 136 V 1.885340 3.369060 137 V 1.908421 3.243928 138 V 1.935617 3.247703 139 V 1.958247 3.419485 140 V 1.976518 3.549604 141 V 1.978377 3.699629 142 V 1.981017 3.551385 143 V 2.000537 3.502460 144 V 2.019368 3.666408 145 V 2.041596 3.521319 146 V 2.088897 3.490914 147 V 2.120237 3.689753 148 V 2.140824 3.517913 149 V 2.160204 3.640603 150 V 2.230119 3.505975 151 V 2.254877 3.549637 152 V 2.262029 3.557640 153 V 2.279899 3.600182 154 V 2.291935 3.680163 155 V 2.309606 3.817548 156 V 2.318547 3.601908 157 V 2.371175 3.779161 158 V 2.401508 3.844965 159 V 2.434361 3.875102 160 V 2.448088 3.771395 161 V 2.451440 3.854186 162 V 2.484077 3.927506 163 V 2.522255 3.909256 164 V 2.545382 4.007341 165 V 2.598900 4.362540 166 V 2.627403 4.427860 167 V 2.645180 4.262197 168 V 2.675688 4.223221 169 V 2.692960 4.304454 170 V 2.694418 4.369066 171 V 2.736158 4.291618 172 V 2.765922 4.303041 173 V 2.803895 4.577654 174 V 2.866862 4.485889 175 V 2.879946 4.651912 176 V 2.944564 4.768115 177 V 3.105765 4.916555 178 V 3.131189 4.838732 179 V 4.006228 10.862487 180 V 4.105772 10.794556 181 V 4.127666 10.147712 182 V 4.252020 10.394637 183 V 4.268090 10.250194 184 V 4.362067 10.479363 185 V 4.370179 10.258844 186 V 4.448579 10.340576 187 V 4.489350 10.367748 188 V 4.649656 10.705344 189 V 4.874520 11.552615 Total kinetic energy from orbitals= 4.958567200112D+02 Exact polarizability: 121.187 0.000 96.577 -6.401 0.000 86.090 Approx polarizability: 204.011 0.003 180.117 -8.211 0.002 127.240 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 --- -528.8236 -6.6002 -0.0009 -0.0009 -0.0007 1.2483 Low frequencies --- 12.4809 98.5289 123.3202 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5986672 5.1133601 9.0065917 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 -- -528.8236 98.5242 123.3167 Red. masses -- 6.9480 4.2689 2.4724 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4123 0.0098 10.1054 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 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 0.02 6 1 0.23 0.15 0.19 -0.07 0.18 0.15 -0.04 0.00 0.01 7 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 0.02 8 1 0.23 -0.15 0.19 0.07 0.18 -0.15 -0.04 0.00 0.01 9 1 0.16 -0.06 0.05 -0.31 0.06 0.07 0.02 0.00 -0.03 10 1 0.16 0.06 0.05 0.31 0.06 -0.07 0.02 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.07 0.15 0.02 -0.03 0.00 -0.04 12 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 -0.04 0.01 -0.08 13 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 -0.06 -0.01 -0.02 14 6 0.00 0.00 -0.02 0.07 0.15 -0.02 -0.03 0.00 -0.04 15 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 -0.04 -0.01 -0.08 16 1 -0.11 -0.02 0.10 0.07 0.10 0.02 -0.06 0.01 -0.02 17 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 0.09 -0.01 0.13 18 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 0.09 0.01 0.13 19 6 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.18 0.00 -0.15 20 1 -0.04 0.00 0.01 0.00 -0.18 0.00 -0.11 0.00 -0.63 21 1 -0.04 0.00 0.01 0.00 -0.30 0.00 -0.67 0.00 -0.06 22 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 0.03 0.00 -0.01 23 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 0.03 0.00 -0.01 4 5 6 A A A Frequencies -- 135.1387 173.0584 200.0911 Red. masses -- 4.5145 4.0365 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4429 0.0462 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 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 6 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 7 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 8 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 9 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 10 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 11 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 12 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 13 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 14 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 15 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 16 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 17 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 18 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 19 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 20 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 21 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 22 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 23 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 7 8 9 A A A Frequencies -- 244.2578 278.3708 369.6604 Red. masses -- 6.9579 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2552 0.6304 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 3 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 6 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 7 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 8 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 9 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 10 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 11 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 12 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 13 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 14 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 15 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 16 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 17 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 18 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 19 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 20 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 21 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 22 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 23 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 10 11 12 A A A Frequencies -- 507.8263 539.4787 592.9163 Red. masses -- 4.7175 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5670 0.8390 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 2 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 0.11 0.03 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 5 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 6 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 7 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 8 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 9 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 10 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 11 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 12 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 13 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 14 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 15 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 16 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 17 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 18 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 19 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 20 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 23 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 13 14 15 A A A Frequencies -- 595.6408 707.3952 745.7547 Red. masses -- 5.4318 1.2350 5.6445 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5985 1.8726 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 0.01 0.05 0.01 0.01 0.01 0.01 3 6 -0.02 -0.31 -0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 5 6 0.05 -0.02 0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 6 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 7 6 0.05 0.02 0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 8 1 0.20 0.00 0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 9 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 10 1 -0.04 0.30 -0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 11 6 0.05 -0.05 -0.20 0.00 0.00 0.02 0.02 -0.01 0.00 12 1 0.09 0.04 0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 13 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 14 6 0.05 0.05 -0.20 0.00 0.00 0.02 0.02 0.01 0.00 15 1 0.09 -0.04 0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 16 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 17 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 18 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 19 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 20 1 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 21 1 0.02 0.00 -0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 22 1 -0.03 0.21 0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 23 1 -0.03 -0.21 0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 16 17 18 A A A Frequencies -- 782.8959 811.9930 834.9220 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7266 0.0033 19.2695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.10 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 -0.10 0.04 -0.02 0.06 -0.01 0.00 5 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 6 1 0.36 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 7 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 8 1 0.37 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 9 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 10 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 11 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 12 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 13 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 14 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 15 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.02 0.05 16 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 17 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 18 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 19 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 20 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 21 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 22 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 23 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 19 20 21 A A A Frequencies -- 840.1796 855.6463 875.8235 Red. masses -- 2.2464 1.4310 3.2616 Frc consts -- 0.9343 0.6173 1.4740 IR Inten -- 0.0201 0.2015 20.3571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 0.02 -0.01 0.04 0.04 0.02 0.03 2 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 3 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.01 0.01 0.04 -0.04 0.02 -0.03 5 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 6 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 7 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 8 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 9 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 10 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 11 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 12 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 13 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 14 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 15 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 16 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 19 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 20 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 23 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 22 23 24 A A A Frequencies -- 924.8040 948.6781 961.8724 Red. masses -- 2.2214 3.1665 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6122 48.4208 1.5856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 2 6 0.02 -0.12 0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 3 6 -0.02 -0.12 -0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 4 6 0.04 0.04 -0.04 0.02 -0.01 0.04 0.03 0.03 0.04 5 6 0.03 0.00 -0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 6 1 -0.01 -0.10 -0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 7 6 -0.03 0.00 0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 8 1 0.01 -0.10 0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 9 1 -0.05 -0.11 -0.25 0.05 0.02 0.08 0.50 -0.07 0.15 10 1 0.05 -0.11 0.26 -0.06 0.02 -0.08 0.50 0.07 0.15 11 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 12 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 13 1 -0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 14 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 15 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 16 1 0.05 0.20 -0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 17 8 0.01 0.04 -0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 18 8 -0.01 0.04 0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 19 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 20 1 0.00 -0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 21 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 22 1 0.22 0.24 -0.07 -0.22 -0.03 -0.11 -0.24 0.10 -0.20 23 1 -0.22 0.24 0.07 0.22 -0.03 0.11 -0.24 -0.10 -0.20 25 26 27 A A A Frequencies -- 962.4933 1007.0719 1012.0959 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9710 19.6721 7.3886 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 -0.02 0.02 0.03 0.04 -0.05 -0.09 -0.04 3 6 0.01 0.10 0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 5 6 0.01 -0.01 0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 6 1 0.07 -0.04 0.01 0.15 0.24 -0.08 0.08 0.01 0.05 7 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 8 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 9 1 -0.13 0.11 0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.34 10 1 0.13 0.11 -0.01 -0.23 0.00 -0.02 0.49 0.00 0.33 11 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 12 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 13 1 -0.06 -0.08 0.12 0.04 0.12 0.00 0.01 0.05 -0.06 14 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 15 1 0.02 -0.06 0.09 0.02 0.04 0.00 -0.04 0.01 0.05 16 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 17 8 0.00 0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 18 8 0.00 0.02 0.00 -0.05 0.17 0.02 0.01 0.01 0.00 19 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 20 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 21 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 22 1 0.51 -0.13 0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 23 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 28 29 30 A A A Frequencies -- 1022.2368 1053.6323 1071.1426 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1898 5.9466 96.9539 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 2 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 3 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 5 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 6 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 7 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 8 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 9 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 10 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 11 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 12 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 13 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 14 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 15 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 16 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 17 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 18 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 19 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 20 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 21 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 22 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 23 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 31 32 33 A A A Frequencies -- 1095.3046 1111.4546 1158.1948 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6398 0.6254 6.9895 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 0.00 -0.06 0.00 0.00 0.00 3 6 -0.02 -0.01 -0.02 0.04 0.00 -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 6 -0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 6 1 -0.58 -0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 7 6 0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 8 1 0.58 -0.12 0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 9 1 0.04 -0.03 0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 10 1 -0.04 -0.03 -0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 11 6 0.04 0.00 0.01 -0.02 0.11 0.05 0.00 0.00 0.00 12 1 -0.01 0.05 -0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 13 1 -0.05 -0.01 0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 14 6 -0.04 0.00 -0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 15 1 0.01 0.05 0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 16 1 0.05 -0.01 -0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 17 8 -0.10 0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 18 8 0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 19 6 0.00 -0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 20 1 0.00 0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 21 1 0.00 0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 22 1 0.01 0.01 0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 23 1 -0.01 0.01 -0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1184.5430 1184.7825 1206.1935 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0210 0.0017 208.2293 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 0.01 0.00 2 6 -0.02 0.00 0.01 -0.04 0.04 0.05 -0.01 0.01 0.00 3 6 -0.02 0.00 0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 4 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 5 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 6 1 0.00 0.03 0.05 0.00 0.00 0.01 -0.31 0.31 0.18 7 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 8 1 0.00 -0.03 0.05 0.00 0.00 -0.01 -0.31 -0.31 0.18 9 1 -0.18 -0.02 0.37 0.29 0.05 -0.46 0.10 0.00 -0.18 10 1 -0.18 0.02 0.37 -0.29 0.05 0.46 0.10 0.00 -0.18 11 6 0.01 -0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 12 1 0.06 -0.28 -0.19 -0.01 0.06 0.04 0.02 -0.01 -0.02 13 1 -0.02 0.03 0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 14 6 0.01 0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 15 1 0.06 0.28 -0.19 0.01 0.06 -0.04 0.02 0.01 -0.02 16 1 -0.02 -0.03 0.05 0.01 0.10 -0.05 -0.07 -0.27 0.20 17 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 18 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 19 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 0.06 20 1 -0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 21 1 0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.03 22 1 0.17 0.38 -0.15 -0.16 -0.36 0.15 -0.10 -0.23 0.09 23 1 0.17 -0.38 -0.15 0.16 -0.36 -0.15 -0.10 0.23 0.09 37 38 39 A A A Frequencies -- 1208.1240 1236.3031 1298.8961 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2956 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 6 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 7 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 8 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 9 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 10 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 11 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 12 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 13 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 14 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 15 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 16 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 17 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 18 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 19 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 20 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 22 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 23 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 40 41 42 A A A Frequencies -- 1307.2811 1318.7107 1371.3558 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 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 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 5 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 6 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 7 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 8 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 10 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 11 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 12 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 13 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 14 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 15 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 16 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 17 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 21 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 23 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 43 44 45 A A A Frequencies -- 1403.4389 1453.8208 1464.5506 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0477 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 0.09 -0.02 0.05 0.08 0.00 0.00 0.00 3 6 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 6 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 7 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 8 1 0.01 0.00 0.01 0.39 0.15 -0.17 -0.10 -0.14 0.05 9 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 10 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 11 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 12 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 13 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 14 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 15 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 0.02 0.05 0.00 16 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 17 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 18 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 19 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 20 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 21 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 22 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 23 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 0.01 46 47 48 A A A Frequencies -- 1482.8110 1521.1454 1540.2817 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0279 1.3329 6.2116 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 2 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 3 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 4 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 5 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 6 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 7 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 8 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 9 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 10 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 11 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 12 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 13 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 14 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 15 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 16 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 21 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 22 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 0.03 0.05 -0.02 23 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 49 50 51 A A A Frequencies -- 1559.5832 1583.0497 1601.7084 Red. masses -- 2.9907 1.0960 3.6474 Frc consts -- 4.2859 1.6183 5.5132 IR Inten -- 8.0779 7.1252 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 2 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 3 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 7 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 9 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 10 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 11 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 12 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 13 1 -0.28 -0.09 0.22 -0.04 -0.03 0.03 0.11 0.07 -0.09 14 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 15 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 16 1 -0.28 0.08 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 17 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 21 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 22 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 23 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 52 53 54 A A A Frequencies -- 3017.4216 3020.9007 3036.3443 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5769 106.6624 72.4722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 12 1 0.12 0.04 -0.02 -0.04 -0.01 0.01 -0.19 -0.07 0.04 13 1 -0.46 0.22 -0.47 0.02 -0.01 0.01 0.45 -0.21 0.45 14 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 15 1 -0.12 0.04 0.02 -0.04 0.01 0.01 -0.19 0.07 0.04 16 1 0.46 0.22 0.47 0.02 0.01 0.01 0.45 0.21 0.45 17 8 0.00 0.00 0.00 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 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.52 0.00 0.11 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 -0.82 0.01 0.00 0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1994 3069.1151 3087.3839 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1576 6.0495 6.1418 IR Inten -- 86.5089 7.6576 35.9208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 12 1 0.06 0.02 -0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 13 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 14 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 15 1 0.06 -0.02 -0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 16 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 17 8 0.00 0.00 0.00 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 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 20 1 0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 21 1 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4892 3159.2479 3171.8839 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9273 5.7940 49.5530 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 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 0.50 0.04 0.07 0.63 0.06 -0.05 -0.49 -0.04 10 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 0.05 -0.49 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.01 16 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 17 8 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 0.25 -0.25 -0.36 23 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 -0.25 -0.25 0.36 61 62 63 A A A Frequencies -- 3185.8105 3290.9065 3307.6452 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7717 0.0858 1.5881 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 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 6 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 7 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 9 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.30 0.02 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 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.32 -0.32 0.45 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.858751782.026741902.35947 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 -0.00002 Z 0.01599 0.00002 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) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.3 (Joules/Mol) 121.69916 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.42 194.43 248.99 287.89 (Kelvin) 351.43 400.51 531.86 730.65 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.26 1208.83 1231.08 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.22 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.62 4404.38 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429380D-73 -73.367158 -168.934125 Total V=0 0.689981D+16 15.838837 36.470270 Vib (Bot) 0.909137D-87 -87.041371 -200.420163 Vib (Bot) 1 0.208361D+01 0.318816 0.734102 Vib (Bot) 2 0.165589D+01 0.219031 0.504337 Vib (Bot) 3 0.150659D+01 0.177994 0.409846 Vib (Bot) 4 0.116333D+01 0.065701 0.151283 Vib (Bot) 5 0.996488D+00 -0.001528 -0.003518 Vib (Bot) 6 0.801193D+00 -0.096263 -0.221654 Vib (Bot) 7 0.691260D+00 -0.160358 -0.369239 Vib (Bot) 8 0.492618D+00 -0.307490 -0.708022 Vib (Bot) 9 0.321386D+00 -0.492974 -1.135114 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253673D+00 -0.595727 -1.371711 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146091D+03 2.164624 4.984232 Vib (V=0) 1 0.264276D+01 0.422058 0.971825 Vib (V=0) 2 0.222973D+01 0.348252 0.801880 Vib (V=0) 3 0.208739D+01 0.319603 0.735913 Vib (V=0) 4 0.176623D+01 0.247046 0.568845 Vib (V=0) 5 0.161489D+01 0.208144 0.479269 Vib (V=0) 6 0.144441D+01 0.159690 0.367701 Vib (V=0) 7 0.135314D+01 0.131341 0.302425 Vib (V=0) 8 0.120191D+01 0.079871 0.183909 Vib (V=0) 9 0.109438D+01 0.039169 0.090189 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640668D+06 5.806633 13.370267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002069 0.000000832 0.000000501 2 6 0.000002705 -0.000000178 -0.000000088 3 6 -0.000002307 -0.000003732 -0.000001695 4 6 0.000002938 0.000001114 0.000004097 5 6 -0.000006503 -0.000002948 0.000000555 6 1 -0.000000661 -0.000000615 -0.000000635 7 6 0.000001032 0.000002346 -0.000001000 8 1 -0.000001208 -0.000000176 0.000000608 9 1 0.000001015 -0.000000281 -0.000001730 10 1 -0.000000915 0.000000375 -0.000001399 11 6 0.000000340 0.000000779 -0.000000370 12 1 0.000000497 0.000001046 0.000001740 13 1 -0.000000968 0.000000611 0.000000301 14 6 -0.000000030 -0.000000050 0.000003363 15 1 -0.000000152 -0.000001011 -0.000001827 16 1 0.000000730 -0.000000388 0.000001168 17 8 0.000000729 0.000002364 0.000001002 18 8 0.000002144 -0.000001712 -0.000000892 19 6 0.000002607 0.000000870 -0.000000026 20 1 -0.000000770 0.000000442 -0.000000088 21 1 -0.000000445 0.000000312 -0.000002183 22 1 0.000000895 -0.000000030 -0.000000636 23 1 0.000000397 0.000000029 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006503 RMS 0.000001640 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 --- -0.10737 0.00155 0.00159 0.00214 0.00471 Eigenvalues --- 0.00511 0.01131 0.01575 0.01924 0.02144 Eigenvalues --- 0.02292 0.02916 0.03657 0.04158 0.04248 Eigenvalues --- 0.04545 0.05191 0.05320 0.05424 0.05961 Eigenvalues --- 0.05986 0.06410 0.07134 0.07570 0.08729 Eigenvalues --- 0.08797 0.09705 0.10511 0.11661 0.12872 Eigenvalues --- 0.13614 0.14670 0.15469 0.15993 0.17396 Eigenvalues --- 0.19046 0.19319 0.21473 0.22241 0.23048 Eigenvalues --- 0.24660 0.33179 0.37333 0.37349 0.42583 Eigenvalues --- 0.51174 0.54232 0.59793 0.62989 0.72216 Eigenvalues --- 0.75214 0.76358 0.77514 0.79776 0.84385 Eigenvalues --- 0.86549 0.87891 0.92137 0.97635 1.05775 Eigenvalues --- 1.07388 1.22769 1.24947 Eigenvalue 1 is -1.07D-01 should be greater than 0.000000 Eigenvector: X5 X7 X2 X3 Z5 1 0.40368 0.40362 -0.39517 -0.39511 -0.28604 Z7 Z2 Z3 Y7 Y5 1 -0.28597 0.16226 0.16222 -0.13301 0.13299 Angle between quadratic step and forces= 76.12 degrees. Linear search not attempted -- first point. TrRot= 0.000006 0.000003 -0.000007 0.000000 0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.98655 0.00000 0.00000 -0.00004 -0.00004 -3.98659 Y1 -1.33036 0.00000 0.00000 0.00004 0.00004 -1.33031 Z1 -1.37312 0.00000 0.00000 0.00003 0.00004 -1.37307 X2 -2.25622 0.00000 0.00000 -0.00011 -0.00011 -2.25633 Y2 -2.57857 0.00000 0.00000 -0.00002 -0.00002 -2.57859 Z2 0.14803 0.00000 0.00000 0.00007 0.00008 0.14810 X3 -2.25657 0.00000 0.00000 0.00014 0.00014 -2.25642 Y3 2.57860 0.00000 0.00000 -0.00004 -0.00004 2.57856 Z3 0.14767 0.00000 0.00000 -0.00002 -0.00002 0.14766 X4 -3.98674 0.00000 0.00000 0.00010 0.00010 -3.98664 Y4 1.32992 0.00000 0.00000 0.00003 0.00004 1.32995 Z4 -1.37328 0.00000 0.00000 -0.00003 -0.00002 -1.37331 X5 1.43337 -0.00001 0.00000 -0.00001 -0.00002 1.43336 Y5 -1.31275 0.00000 0.00000 -0.00002 -0.00002 -1.31276 Z5 -1.83478 0.00000 0.00000 0.00001 0.00000 -1.83478 X6 0.95667 0.00000 0.00000 -0.00008 -0.00009 0.95658 Y6 -2.54119 0.00000 0.00000 -0.00004 -0.00004 -2.54123 Z6 -3.38654 0.00000 0.00000 0.00005 0.00004 -3.38650 X7 1.43336 0.00000 0.00000 -0.00004 -0.00005 1.43332 Y7 1.31250 0.00000 0.00000 0.00000 0.00000 1.31250 Z7 -1.83501 0.00000 0.00000 0.00001 0.00000 -1.83501 X8 0.95659 0.00000 0.00000 -0.00009 -0.00010 0.95650 Y8 2.54071 0.00000 0.00000 -0.00003 -0.00003 2.54068 Z8 -3.38693 0.00000 0.00000 0.00000 -0.00001 -3.38694 X9 -2.05755 0.00000 0.00000 0.00025 0.00026 -2.05729 Y9 4.61982 0.00000 0.00000 -0.00005 -0.00005 4.61977 Z9 -0.02360 0.00000 0.00000 -0.00006 -0.00006 -0.02366 X10 -2.05693 0.00000 0.00000 -0.00020 -0.00019 -2.05713 Y10 -4.61980 0.00000 0.00000 -0.00003 -0.00003 -4.61983 Z10 -0.02290 0.00000 0.00000 0.00005 0.00005 -0.02285 X11 -1.49720 0.00000 0.00000 -0.00010 -0.00009 -1.49728 Y11 1.47251 0.00000 0.00000 -0.00003 -0.00003 1.47248 Z11 2.67702 0.00000 0.00000 0.00006 0.00006 2.67709 X12 0.34235 0.00000 0.00000 -0.00021 -0.00019 0.34216 Y12 2.23683 0.00000 0.00000 0.00005 0.00005 2.23688 Z12 3.24090 0.00000 0.00000 0.00033 0.00032 3.24122 X13 -2.84854 0.00000 0.00000 -0.00033 -0.00031 -2.84886 Y13 2.15833 0.00000 0.00000 -0.00011 -0.00010 2.15822 Z13 4.09680 0.00000 0.00000 -0.00011 -0.00011 4.09669 X14 -1.49728 0.00000 0.00000 0.00003 0.00004 -1.49723 Y14 -1.47201 0.00000 0.00000 -0.00004 -0.00004 -1.47205 Z14 2.67730 0.00000 0.00000 0.00004 0.00004 2.67734 X15 0.34210 0.00000 0.00000 0.00011 0.00013 0.34223 Y15 -2.23630 0.00000 0.00000 0.00001 0.00001 -2.23629 Z15 3.24180 0.00000 0.00000 -0.00018 -0.00018 3.24162 X16 -2.84902 0.00000 0.00000 0.00021 0.00023 -2.84879 Y16 -2.15747 0.00000 0.00000 -0.00012 -0.00012 -2.15759 Z16 4.09688 0.00000 0.00000 0.00018 0.00019 4.09706 X17 3.43150 0.00000 0.00000 0.00003 0.00004 3.43153 Y17 2.16926 0.00000 0.00000 0.00003 0.00003 2.16929 Z17 -0.35114 0.00000 0.00000 -0.00010 -0.00012 -0.35126 X18 3.43150 0.00000 0.00000 0.00009 0.00010 3.43160 Y18 -2.16926 0.00000 0.00000 0.00003 0.00003 -2.16923 Z18 -0.35076 0.00000 0.00000 -0.00009 -0.00011 -0.35088 X19 4.54309 0.00000 0.00000 0.00000 0.00001 4.54309 Y19 0.00009 0.00000 0.00000 0.00005 0.00005 0.00015 Z19 0.79116 0.00000 0.00000 -0.00003 -0.00006 0.79111 X20 6.59043 0.00000 0.00000 0.00001 0.00002 6.59045 Y20 0.00007 0.00000 0.00000 0.00008 0.00008 0.00015 Z20 0.45404 0.00000 0.00000 0.00009 0.00006 0.45410 X21 4.15727 0.00000 0.00000 -0.00014 -0.00012 4.15715 Y21 0.00026 0.00000 0.00000 0.00005 0.00006 0.00032 Z21 2.83119 0.00000 0.00000 -0.00006 -0.00008 2.83110 X22 -5.00666 0.00000 0.00000 0.00026 0.00025 -5.00641 Y22 2.35117 0.00000 0.00000 0.00005 0.00005 2.35122 Z22 -2.83832 0.00000 0.00000 -0.00013 -0.00012 -2.83844 X23 -5.00630 0.00000 0.00000 -0.00002 -0.00003 -5.00633 Y23 -2.35194 0.00000 0.00000 0.00006 0.00007 -2.35187 Z23 -2.83805 0.00000 0.00000 0.00000 0.00002 -2.83803 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.667504D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|SPK15|25-J an-2018|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint||exo_TS_freq_631Gd||0,1|C,-2.109594,-0.703994,-0 .726622|C,-1.193942,-1.364522,0.078333|C,-1.194123,1.364534,0.078144|C ,-2.109691,0.703761,-0.726711|C,0.758508,-0.694676,-0.970926|H,0.50624 6,-1.344738,-1.79208|C,0.758503,0.694544,-0.971047|H,0.506207,1.344484 ,-1.792288|H,-1.088808,2.444705,-0.012488|H,-1.088481,-2.444694,-0.012 119|C,-0.792282,0.779221,1.41662|H,0.181164,1.183678,1.715012|H,-1.507 384,1.142137,2.167933|C,-0.792325,-0.778956,1.416768|H,0.181029,-1.183 398,1.715488|H,-1.507638,-1.141683,2.167973|O,1.815869,1.147922,-0.185 813|O,1.815874,-1.147924,-0.185616|C,2.404098,0.000048,0.418666|H,3.48 7507,0.000035,0.240265|H,2.199935,0.000139,1.498199|H,-2.649413,1.2441 87,-1.501975|H,-2.649222,-1.244593,-1.50183||Version=EM64W-G09RevD.01| State=1-A|HF=-500.488669|RMSD=4.585e-009|RMSF=1.640e-006|ZeroPoint=0.1 9394|Thermal=0.2032601|Dipole=0.1145267,-0.0000186,-0.0985145|DipoleDe riv=-0.2425885,-0.0826446,0.1428668,0.0495893,-0.0183069,0.0043675,0.1 005186,0.2329291,-0.0367695,0.1018898,0.0857494,-0.0386153,-0.0105146, 0.1298619,0.0104616,-0.0908524,-0.1438045,0.1388443,0.1018168,-0.08574 92,-0.0385542,0.0105718,0.1298765,-0.0104789,-0.0908116,0.1437845,0.13 87934,-0.2424511,0.0826323,0.1428454,-0.0496401,-0.0182812,-0.0043426, 0.1005628,-0.2328895,-0.0367314,0.7731931,-0.2543043,0.1134476,-0.5450 305,0.1428109,-0.0064481,0.5186584,0.0747986,0.1211905,-0.0513693,0.02 51371,-0.0023597,0.0128264,0.0721257,-0.0311869,0.0036871,-0.0670494,0 .0037414,0.7732529,0.2543463,0.1134218,0.5450801,0.1428032,0.006453,0. 518587,-0.0747873,0.1211708,-0.0513773,-0.0251437,-0.0023526,-0.012802 8,0.0721501,0.0311652,0.0037044,0.0670359,0.0037354,0.0532333,0.026677 7,-0.0115965,-0.0002265,-0.1443243,0.0197776,0.0008547,-0.0033529,0.00 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,0.0000089,0.0560376,-0.000005,0.0226623,-0.0000035,0.0066556,-0.01198 07,0.0000073,0.0721813,-0.0000023,0.0023976,-0.0000188,-0.0793556,-0.0 00018,-0.2024876,0.0376339,0.0278362,-0.0753049,0.0562623,0.0071624,0. 0598361,-0.1370292,0.0872209,-0.0390619,0.0376547,-0.0278303,-0.075290 2,-0.0562718,0.0071328,-0.0598515,-0.1370056,-0.0872472,-0.0390498|Pol ar=121.1871219,0.0003376,96.5769352,6.4012348,0.0003249,86.0900612|PG= C01 [X(C9H12O2)]|NImag=1||0.39327974,-0.01320701,0.65396721,0.28754157 ,0.04436824,0.47240528,-0.17079489,0.04472295,-0.12136113,0.25906128,0 .10429474,-0.17032519,0.07948175,-0.14180406,0.66543919,-0.14304255,0. 06591870,-0.19240196,0.21634850,-0.01096891,0.46160645,0.01649534,-0.0 7072851,0.02139831,-0.05321156,0.00647020,-0.00609299,0.25904948,-0.01 939202,-0.03648736,-0.01814691,-0.00647601,-0.00526171,-0.00480667,0.1 4177560,0.66547328,0.00412649,-0.02092872,0.01048033,-0.00609448,0.004 80633,-0.00543010,0.21633640,0.01095918,0.46158393,-0.07456266,0.01640 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 14:43:31 2018.