Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yw14115\Desktop\yr3 com\ex2\endo ts\endo mo real.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop= full gfprint ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.04334 -0.01548 0. C -2.33152 -0.67607 -1.18047 C -2.33116 2.05588 -1.1804 C -2.04318 1.39516 0.00006 H -1.60268 -0.55537 0.83332 H -2.19328 -1.75445 -1.22843 H -2.19272 3.13423 -1.2283 H -1.60239 1.9349 0.83341 C -3.31251 -0.08851 -2.17328 H -4.31613 -0.44928 -1.91289 H -3.11497 -0.48163 -3.17873 C -3.31234 1.4686 -2.17321 H -4.31586 1.82958 -1.91275 H -3.11475 1.86175 -3.17864 C -0.47573 1.38191 -2.3553 C 1.35785 0.68983 -1.25902 C -0.4757 -0.00198 -2.35547 H -0.78355 2.03353 -3.16092 H 2.26609 0.68985 -1.88798 H 1.62651 0.68972 -0.19871 H -0.7836 -0.65347 -3.16116 O 0.56724 -0.4542 -1.55064 O 0.56727 1.83395 -1.55039 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 -2.043344 -0.015480 0.000000 2 6 0 -2.331518 -0.676075 -1.180467 3 6 0 -2.331160 2.055877 -1.180397 4 6 0 -2.043185 1.395157 0.000057 5 1 0 -1.602677 -0.555375 0.833319 6 1 0 -2.193281 -1.754453 -1.228433 7 1 0 -2.192716 3.134232 -1.228295 8 1 0 -1.602393 1.934895 0.833412 9 6 0 -3.312509 -0.088506 -2.173280 10 1 0 -4.316127 -0.449280 -1.912891 11 1 0 -3.114969 -0.481626 -3.178726 12 6 0 -3.312337 1.468599 -2.173212 13 1 0 -4.315859 1.829582 -1.912748 14 1 0 -3.114746 1.861751 -3.178636 15 6 0 -0.475733 1.381905 -2.355302 16 6 0 1.357849 0.689825 -1.259019 17 6 0 -0.475700 -0.001979 -2.355465 18 1 0 -0.783554 2.033534 -3.160923 19 1 0 2.266093 0.689846 -1.887982 20 1 0 1.626505 0.689722 -0.198707 21 1 0 -0.783604 -0.653471 -3.161159 22 8 0 0.567237 -0.454196 -1.550639 23 8 0 0.567265 1.833953 -1.550389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.401394 2.731952 0.000000 4 C 1.410637 2.401411 1.383095 0.000000 5 H 1.086322 2.145020 3.377037 2.166321 0.000000 6 H 2.134375 1.088260 3.813126 3.384045 2.457117 7 H 3.384037 3.813134 1.088260 2.134383 4.267505 8 H 2.166328 3.377054 2.145033 1.086322 2.490270 9 C 2.517788 1.514351 2.558758 2.921615 3.490148 10 H 3.002145 2.127570 3.279093 3.496796 3.862090 11 H 3.386735 2.155144 3.323642 3.843917 4.288236 12 C 2.921589 2.558745 1.514360 2.517784 4.007323 13 H 3.496739 3.279049 2.127576 3.002098 4.537649 14 H 3.843908 3.323656 2.155145 3.386745 4.921853 15 C 3.155556 3.009893 2.297226 2.829275 3.897481 16 C 3.694685 3.934880 3.934599 3.694563 3.833160 17 C 2.829471 2.297626 3.009699 3.155548 3.427049 18 H 3.972023 3.695995 2.513576 3.462079 4.829843 19 H 4.757437 4.848128 4.847830 4.757314 4.891159 20 H 3.742270 4.300605 4.300373 3.742161 3.611504 21 H 3.462211 2.513899 3.695797 3.971990 4.078769 22 O 3.067912 2.930706 3.852045 3.555147 3.225216 23 O 3.555192 3.852275 2.930360 3.067715 4.012431 6 7 8 9 10 6 H 0.000000 7 H 4.888685 0.000000 8 H 4.267510 2.457138 0.000000 9 C 2.218285 3.540194 4.007349 0.000000 10 H 2.584267 4.221268 4.537711 1.097820 0.000000 11 H 2.504644 4.210601 4.921861 1.097491 1.745327 12 C 3.540192 2.218277 3.490147 1.557105 2.180280 13 H 4.221248 2.584245 3.862044 2.180287 2.278862 14 H 4.210620 2.504631 4.288250 2.203033 2.895909 15 C 3.749206 2.699782 3.426815 3.200397 4.277568 16 C 4.311143 4.310752 3.832949 4.822231 5.824012 17 C 2.700269 3.748930 3.897416 2.843970 3.891636 18 H 4.480033 2.632931 4.078595 3.445882 4.494555 19 H 5.127925 5.127493 4.890942 5.639861 6.680108 20 H 4.650279 4.649960 3.611303 5.375727 6.288929 21 H 2.633397 4.479760 4.829767 2.773166 3.752144 22 O 3.068378 4.538509 4.012325 3.946370 4.896784 23 O 4.538824 3.067893 3.224921 4.374527 5.402969 11 12 13 14 15 11 H 0.000000 12 C 2.203041 0.000000 13 H 2.895949 1.097819 0.000000 14 H 2.343377 1.097492 1.745331 0.000000 15 C 3.334118 2.843764 3.891380 2.805801 0.000000 16 C 5.006363 4.822124 5.823862 5.006241 2.245626 17 C 2.805987 3.200363 4.277550 3.334016 1.383884 18 H 3.429554 2.772989 3.751895 2.337580 1.080925 19 H 5.656341 5.639742 6.679948 5.656198 2.866172 20 H 5.721376 5.375638 6.288792 5.721284 3.090214 21 H 2.337756 3.445825 4.494542 3.429413 2.210644 22 O 4.026172 4.374452 5.402906 4.644457 2.259765 23 O 4.644592 3.946227 4.896552 4.026061 1.392867 16 17 18 19 20 16 C 0.000000 17 C 2.245593 0.000000 18 H 3.163605 2.210622 0.000000 19 H 1.104763 2.866111 3.567383 0.000000 20 H 1.093818 3.090198 4.048325 1.806301 0.000000 21 H 3.163606 1.080921 2.687005 3.567370 4.048322 22 O 1.420878 1.392825 3.256755 2.075751 2.063569 23 O 1.420897 2.259772 2.111484 2.075805 2.063564 21 22 23 21 H 0.000000 22 O 2.111458 0.000000 23 O 3.256794 2.288149 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813379 -0.705399 1.466494 2 6 0 -1.101553 -1.365994 0.286027 3 6 0 -1.101195 1.365958 0.286097 4 6 0 -0.813220 0.705238 1.466551 5 1 0 -0.372712 -1.245294 2.299813 6 1 0 -0.963316 -2.444372 0.238061 7 1 0 -0.962751 2.444313 0.238199 8 1 0 -0.372428 1.244976 2.299906 9 6 0 -2.082544 -0.778425 -0.706786 10 1 0 -3.086162 -1.139199 -0.446397 11 1 0 -1.885004 -1.171545 -1.712232 12 6 0 -2.082372 0.778680 -0.706718 13 1 0 -3.085894 1.139663 -0.446254 14 1 0 -1.884781 1.171832 -1.712142 15 6 0 0.754232 0.691986 -0.888808 16 6 0 2.587814 -0.000094 0.207475 17 6 0 0.754265 -0.691898 -0.888971 18 1 0 0.446411 1.343615 -1.694429 19 1 0 3.496058 -0.000073 -0.421488 20 1 0 2.856470 -0.000197 1.267787 21 1 0 0.446361 -1.343390 -1.694665 22 8 0 1.797202 -1.144115 -0.084145 23 8 0 1.797230 1.144034 -0.083895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547291 0.9995652 0.9278125 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537063407550 -1.333010823640 2.771271920293 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537063407550 -1.333010823640 2.771271920293 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537063407550 -1.333010823640 2.771271920293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537063407550 -1.333010823640 2.771271920293 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.081633296994 -2.581354479845 0.540512581384 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 -2.081633296994 -2.581354479845 0.540512581384 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 -2.081633296994 -2.581354479845 0.540512581384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.081633296994 -2.581354479845 0.540512581384 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.080956978402 2.581286608371 0.540644862213 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 -2.080956978402 2.581286608371 0.540644862213 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 -2.080956978402 2.581286608371 0.540644862213 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.080956978402 2.581286608371 0.540644862213 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.536763046101 1.332706779287 2.771379634682 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.536763046101 1.332706779287 2.771379634682 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.536763046101 1.332706779287 2.771379634682 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.536763046101 1.332706779287 2.771379634682 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.704323421560 -2.353264481352 4.346016611623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.704323421560 -2.353264481352 4.346016611623 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 -0.704323421560 -2.353264481352 4.346016611623 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 -1.820403145289 -4.619193557284 0.449869977694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 -1.820403145289 -4.619193557284 0.449869977694 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 -1.820403145289 -4.619193557284 0.449869977694 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 71 - 71 -1.819335813932 4.619082242704 0.450130759900 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 72 - 72 -1.819335813932 4.619082242704 0.450130759900 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 P 1 bf 73 - 75 -1.819335813932 4.619082242704 0.450130759900 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 26 S 3 bf 76 - 76 -0.703786924711 2.352663815610 4.346192356153 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 27 S 1 bf 77 - 77 -0.703786924711 2.352663815610 4.346192356153 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 28 P 1 bf 78 - 80 -0.703786924711 2.352663815610 4.346192356153 0.1100000000D+01 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 81 - 81 -3.935437669557 -1.471010058696 -1.335632089785 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 82 - 85 -3.935437669557 -1.471010058696 -1.335632089785 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 86 - 89 -3.935437669557 -1.471010058696 -1.335632089785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 90 - 95 -3.935437669557 -1.471010058696 -1.335632089785 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 33 S 3 bf 96 - 96 -5.832000804736 -2.152774189269 -0.843568191769 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 34 S 1 bf 97 - 97 -5.832000804736 -2.152774189269 -0.843568191769 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 35 P 1 bf 98 - 100 -5.832000804736 -2.152774189269 -0.843568191769 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 36 S 3 bf 101 - 101 -3.562141140004 -2.213899181351 -3.235649671190 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 37 S 1 bf 102 - 102 -3.562141140004 -2.213899181351 -3.235649671190 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 38 P 1 bf 103 - 105 -3.562141140004 -2.213899181351 -3.235649671190 0.1100000000D+01 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -3.935112752572 1.471491951464 -1.335503588408 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 40 SP 3 bf 107 - 110 -3.935112752572 1.471491951464 -1.335503588408 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 41 SP 1 bf 111 - 114 -3.935112752572 1.471491951464 -1.335503588408 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -3.935112752572 1.471491951464 -1.335503588408 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -5.831494527768 2.153650885391 -0.843297960932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -5.831494527768 2.153650885391 -0.843297960932 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -5.831494527768 2.153650885391 -0.843297960932 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -3.561719905514 2.214441574769 -3.235479595838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -3.561719905514 2.214441574769 -3.235479595838 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -3.561719905514 2.214441574769 -3.235479595838 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 1.425291961330 1.307664245253 -1.679603819945 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 1.425291961330 1.307664245253 -1.679603819945 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 1.425291961330 1.307664245253 -1.679603819945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 1.425291961330 1.307664245253 -1.679603819945 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 4.890259835036 -0.000177280305 0.392070814193 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 147 - 150 4.890259835036 -0.000177280305 0.392070814193 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 151 - 154 4.890259835036 -0.000177280305 0.392070814193 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 4.890259835036 -0.000177280305 0.392070814193 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 1.425354425307 -1.307497514427 -1.679911845305 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 C17 Shell 58 SP 3 bf 162 - 165 1.425354425307 -1.307497514427 -1.679911845305 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 C17 Shell 59 SP 1 bf 166 - 169 1.425354425307 -1.307497514427 -1.679911845305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 1.425354425307 -1.307497514427 -1.679911845305 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 0.843594524872 2.539064572586 -3.202006876846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 0.843594524872 2.539064572586 -3.202006876846 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 0.843594524872 2.539064572586 -3.202006876846 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 6.606592256871 -0.000137528447 -0.796497003525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 6.606592256871 -0.000137528447 -0.796497003525 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 6.606592256871 -0.000137528447 -0.796497003525 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 5.397946099000 -0.000371902098 2.395770109605 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 5.397946099000 -0.000371902098 2.395770109605 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 5.397946099000 -0.000371902098 2.395770109605 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 0.843500238583 -2.538638995113 -3.202452852214 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 0.843500238583 -2.538638995113 -3.202452852214 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 0.843500238583 -2.538638995113 -3.202452852214 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 3.396219762823 -2.162063719427 -0.159011120679 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 O22 Shell 74 SP 3 bf 197 - 200 3.396219762823 -2.162063719427 -0.159011120679 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 O22 Shell 75 SP 1 bf 201 - 204 3.396219762823 -2.162063719427 -0.159011120679 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 3.396219762823 -2.162063719427 -0.159011120679 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 3.396272504827 2.161911241811 -0.158538689146 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 O23 Shell 78 SP 3 bf 212 - 215 3.396272504827 2.161911241811 -0.158538689146 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 O23 Shell 79 SP 1 bf 216 - 219 3.396272504827 2.161911241811 -0.158538689146 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 3.396272504827 2.161911241811 -0.158538689146 0.8000000000D+00 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2928414137 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508383896 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.22D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.77D-13 1.10D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16865 -19.16864 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10231 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60664 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43964 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32862 -0.32225 -0.31697 -0.27482 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08099 0.10834 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14442 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68525 0.71908 0.73180 0.73725 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80004 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83239 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97252 1.00718 Alpha virt. eigenvalues -- 1.03544 1.05394 1.10862 1.10926 1.12782 Alpha virt. eigenvalues -- 1.13932 1.17506 1.18895 1.24360 1.26860 Alpha virt. eigenvalues -- 1.29165 1.29975 1.35117 1.35530 1.39205 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46727 1.52503 1.53453 Alpha virt. eigenvalues -- 1.58714 1.61229 1.63177 1.67228 1.69165 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89309 1.89465 Alpha virt. eigenvalues -- 1.92898 1.92919 1.94404 1.94933 1.96435 Alpha virt. eigenvalues -- 1.97911 2.00677 2.00979 2.04419 2.04461 Alpha virt. eigenvalues -- 2.05551 2.08380 2.10161 2.14053 2.17036 Alpha virt. eigenvalues -- 2.17829 2.24472 2.24962 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33737 2.36659 2.37549 Alpha virt. eigenvalues -- 2.38346 2.41931 2.42924 2.45240 2.45488 Alpha virt. eigenvalues -- 2.47736 2.48474 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55442 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62668 2.65631 2.70684 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74493 2.76871 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78803 2.85035 2.86850 2.89116 2.92681 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05995 3.08744 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24278 3.25493 3.27216 3.28327 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64618 3.76095 4.06089 4.19341 Alpha virt. eigenvalues -- 4.25309 4.38481 4.40767 4.48633 4.50535 Alpha virt. eigenvalues -- 4.58256 4.69347 4.78009 5.04300 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16865 -19.16864 -10.28695 -10.23783 -10.23722 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 2 2S 0.00007 -0.00003 -0.00003 -0.00022 -0.00033 3 2PX 0.00007 0.00001 -0.00004 -0.00010 -0.00005 4 2PY -0.00001 0.00000 -0.00002 -0.00005 0.00003 5 2PZ -0.00002 -0.00001 -0.00004 0.00013 0.00014 6 3S -0.00083 0.00046 0.00061 0.00019 0.00044 7 3PX -0.00011 0.00004 0.00005 0.00014 0.00042 8 3PY -0.00027 0.00013 -0.00014 0.00020 0.00129 9 3PZ 0.00030 -0.00010 -0.00014 -0.00013 0.00061 10 4XX 0.00008 0.00000 -0.00003 -0.00016 -0.00016 11 4YY 0.00006 0.00000 0.00000 -0.00014 -0.00015 12 4ZZ 0.00004 0.00000 0.00001 -0.00017 -0.00014 13 4XY -0.00001 0.00001 -0.00002 0.00004 0.00009 14 4XZ -0.00002 0.00000 0.00002 -0.00004 -0.00002 15 4YZ 0.00001 0.00000 -0.00001 0.00006 0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00026 17 2S 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66 6 H 1S 0.53782 67 2S 0.36761 68 3PX 0.00279 69 3PY 0.00785 70 3PZ 0.00214 71 7 H 1S 0.53782 72 2S 0.36760 73 3PX 0.00279 74 3PY 0.00785 75 3PZ 0.00214 76 8 H 1S 0.53809 77 2S 0.36933 78 3PX 0.00385 79 3PY 0.00353 80 3PZ 0.00561 81 9 C 1S 1.99227 82 2S 0.68618 83 2PX 0.70622 84 2PY 0.68370 85 2PZ 0.70752 86 3S 0.57360 87 3PX 0.29143 88 3PY 0.25752 89 3PZ 0.28568 90 4XX -0.00591 91 4YY -0.00427 92 4ZZ -0.00581 93 4XY 0.00671 94 4XZ 0.00532 95 4YZ 0.00702 96 10 H 1S 0.53340 97 2S 0.34685 98 3PX 0.00652 99 3PY 0.00279 100 3PZ 0.00275 101 11 H 1S 0.53739 102 2S 0.36439 103 3PX 0.00258 104 3PY 0.00281 105 3PZ 0.00646 106 12 C 1S 1.99227 107 2S 0.68618 108 2PX 0.70622 109 2PY 0.68370 110 2PZ 0.70752 111 3S 0.57359 112 3PX 0.29141 113 3PY 0.25754 114 3PZ 0.28567 115 4XX -0.00591 116 4YY -0.00427 117 4ZZ -0.00581 118 4XY 0.00671 119 4XZ 0.00532 120 4YZ 0.00702 121 13 H 1S 0.53340 122 2S 0.34684 123 3PX 0.00652 124 3PY 0.00279 125 3PZ 0.00275 126 14 H 1S 0.53739 127 2S 0.36440 128 3PX 0.00258 129 3PY 0.00281 130 3PZ 0.00646 131 15 C 1S 1.99226 132 2S 0.70639 133 2PX 0.60574 134 2PY 0.75264 135 2PZ 0.64092 136 3S 0.47666 137 3PX 0.26584 138 3PY 0.16791 139 3PZ 0.24144 140 4XX -0.00765 141 4YY 0.00028 142 4ZZ -0.00839 143 4XY 0.01199 144 4XZ 0.01159 145 4YZ 0.01242 146 16 C 1S 1.99198 147 2S 0.71895 148 2PX 0.67302 149 2PY 0.53289 150 2PZ 0.76890 151 3S 0.41938 152 3PX 0.17459 153 3PY 0.09462 154 3PZ 0.26941 155 4XX -0.00121 156 4YY 0.00390 157 4ZZ -0.00471 158 4XY 0.02522 159 4XZ 0.01518 160 4YZ 0.01255 161 17 C 1S 1.99226 162 2S 0.70640 163 2PX 0.60574 164 2PY 0.75263 165 2PZ 0.64094 166 3S 0.47662 167 3PX 0.26585 168 3PY 0.16789 169 3PZ 0.24143 170 4XX -0.00765 171 4YY 0.00028 172 4ZZ -0.00839 173 4XY 0.01199 174 4XZ 0.01159 175 4YZ 0.01242 176 18 H 1S 0.53366 177 2S 0.33538 178 3PX 0.00314 179 3PY 0.00425 180 3PZ 0.00604 181 19 H 1S 0.54474 182 2S 0.35758 183 3PX 0.00574 184 3PY 0.00116 185 3PZ 0.00379 186 20 H 1S 0.54564 187 2S 0.33169 188 3PX 0.00209 189 3PY 0.00107 190 3PZ 0.00775 191 21 H 1S 0.53366 192 2S 0.33538 193 3PX 0.00314 194 3PY 0.00425 195 3PZ 0.00605 196 22 O 1S 1.99235 197 2S 0.89707 198 2PX 0.90386 199 2PY 0.96604 200 2PZ 1.04382 201 3S 1.02148 202 3PX 0.49057 203 3PY 0.56386 204 3PZ 0.60440 205 4XX 0.00234 206 4YY -0.00214 207 4ZZ -0.00825 208 4XY 0.00883 209 4XZ 0.00471 210 4YZ 0.00587 211 23 O 1S 1.99235 212 2S 0.89707 213 2PX 0.90385 214 2PY 0.96601 215 2PZ 1.04383 216 3S 1.02150 217 3PX 0.49058 218 3PY 0.56386 219 3PZ 0.60442 220 4XX 0.00234 221 4YY -0.00214 222 4ZZ -0.00825 223 4XY 0.00883 224 4XZ 0.00471 225 4YZ 0.00587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818121 0.559889 -0.045030 0.515929 0.376924 -0.037075 2 C 0.559889 4.967459 -0.024129 -0.045036 -0.047153 0.372390 3 C -0.045030 -0.024129 4.967522 0.559858 0.005745 0.000183 4 C 0.515929 -0.045036 0.559858 4.818178 -0.048277 0.007073 5 H 0.376924 -0.047153 0.005745 -0.048277 0.643526 -0.008520 6 H -0.037075 0.372390 0.000183 0.007073 -0.008520 0.641151 7 H 0.007073 0.000183 0.372388 -0.037074 -0.000153 -0.000004 8 H -0.048274 0.005745 -0.047152 0.376926 -0.007616 -0.000153 9 C -0.029269 0.370089 -0.037160 -0.028527 0.005447 -0.051644 10 H -0.005954 -0.035078 0.002364 0.001868 -0.000057 -0.000863 11 H 0.003701 -0.037314 0.001760 0.000902 -0.000195 -0.001712 12 C -0.028526 -0.037164 0.370072 -0.029265 -0.000059 0.005274 13 H 0.001868 0.002363 -0.035071 -0.005954 -0.000001 -0.000116 14 H 0.000902 0.001760 -0.037320 0.003701 0.000016 -0.000169 15 C -0.027200 -0.006191 0.112008 -0.014399 0.000268 0.001023 16 C 0.002103 0.001016 0.001017 0.002104 0.000110 -0.000070 17 C -0.014372 0.111973 -0.006201 -0.027210 -0.000075 -0.008890 18 H 0.001155 0.001523 -0.024681 -0.000233 0.000012 -0.000047 19 H 0.000171 -0.000104 -0.000104 0.000171 0.000002 0.000000 20 H -0.000030 0.000222 0.000222 -0.000030 0.000092 0.000004 21 H -0.000235 -0.024660 0.001523 0.001155 -0.000106 -0.000275 22 O 0.001432 -0.020549 -0.000027 0.002493 0.000500 0.000674 23 O 0.002490 -0.000026 -0.020565 0.001433 -0.000014 -0.000014 7 8 9 10 11 12 1 C 0.007073 -0.048274 -0.029269 -0.005954 0.003701 -0.028526 2 C 0.000183 0.005745 0.370089 -0.035078 -0.037314 -0.037164 3 C 0.372388 -0.047152 -0.037160 0.002364 0.001760 0.370072 4 C -0.037074 0.376926 -0.028527 0.001868 0.000902 -0.029265 5 H -0.000153 -0.007616 0.005447 -0.000057 -0.000195 -0.000059 6 H -0.000004 -0.000153 -0.051644 -0.000863 -0.001712 0.005274 7 H 0.641148 -0.008519 0.005274 -0.000116 -0.000169 -0.051642 8 H -0.008519 0.643519 -0.000059 -0.000001 0.000016 0.005447 9 C 0.005274 -0.000059 4.967709 0.378317 0.365187 0.332940 10 H -0.000116 -0.000001 0.378317 0.635985 -0.043610 -0.035258 11 H -0.000169 0.000016 0.365187 -0.043610 0.660567 -0.029229 12 C -0.051642 0.005447 0.332940 -0.035258 -0.029229 4.967745 13 H -0.000863 -0.000057 -0.035254 -0.012370 0.004889 0.378312 14 H -0.001711 -0.000195 -0.029231 0.004890 -0.012933 0.365184 15 C -0.008900 -0.000076 -0.008328 0.000407 0.000505 -0.016321 16 C -0.000071 0.000110 0.000009 0.000000 -0.000011 0.000009 17 C 0.001024 0.000268 -0.016297 0.002052 -0.005765 -0.008331 18 H -0.000277 -0.000106 0.000206 0.000013 -0.000488 -0.002767 19 H 0.000000 0.000002 0.000003 0.000000 0.000001 0.000003 20 H 0.000004 0.000092 -0.000003 0.000000 -0.000001 -0.000003 21 H -0.000047 0.000012 -0.002766 -0.000261 0.007392 0.000207 22 O -0.000014 -0.000014 0.000339 -0.000026 0.000146 0.000182 23 O 0.000675 0.000501 0.000182 -0.000001 -0.000005 0.000340 13 14 15 16 17 18 1 C 0.001868 0.000902 -0.027200 0.002103 -0.014372 0.001155 2 C 0.002363 0.001760 -0.006191 0.001016 0.111973 0.001523 3 C -0.035071 -0.037320 0.112008 0.001017 -0.006201 -0.024681 4 C -0.005954 0.003701 -0.014399 0.002104 -0.027210 -0.000233 5 H -0.000001 0.000016 0.000268 0.000110 -0.000075 0.000012 6 H -0.000116 -0.000169 0.001023 -0.000070 -0.008890 -0.000047 7 H -0.000863 -0.001711 -0.008900 -0.000071 0.001024 -0.000277 8 H -0.000057 -0.000195 -0.000076 0.000110 0.000268 -0.000106 9 C -0.035254 -0.029231 -0.008328 0.000009 -0.016297 0.000206 10 H -0.012370 0.004890 0.000407 0.000000 0.002052 0.000013 11 H 0.004889 -0.012933 0.000505 -0.000011 -0.005765 -0.000488 12 C 0.378312 0.365184 -0.016321 0.000009 -0.008331 -0.002767 13 H 0.635977 -0.043607 0.002053 0.000000 0.000407 -0.000262 14 H -0.043607 0.660574 -0.005766 -0.000011 0.000505 0.007396 15 C 0.002053 -0.005766 4.863930 -0.060596 0.509229 0.375791 16 C 0.000000 -0.000011 -0.060596 4.533661 -0.060598 0.005298 17 C 0.000407 0.000505 0.509229 -0.060598 4.863857 -0.044832 18 H -0.000262 0.007396 0.375791 0.005298 -0.044832 0.596158 19 H 0.000000 0.000001 0.004740 0.354448 0.004741 0.000718 20 H 0.000000 -0.000001 0.004915 0.379871 0.004915 -0.000319 21 H 0.000013 -0.000488 -0.044836 0.005298 0.375796 -0.000350 22 O -0.000001 -0.000005 -0.041712 0.265485 0.229510 0.002105 23 O -0.000026 0.000147 0.229483 0.265484 -0.041709 -0.033540 19 20 21 22 23 1 C 0.000171 -0.000030 -0.000235 0.001432 0.002490 2 C -0.000104 0.000222 -0.024660 -0.020549 -0.000026 3 C -0.000104 0.000222 0.001523 -0.000027 -0.020565 4 C 0.000171 -0.000030 0.001155 0.002493 0.001433 5 H 0.000002 0.000092 -0.000106 0.000500 -0.000014 6 H 0.000000 0.000004 -0.000275 0.000674 -0.000014 7 H 0.000000 0.000004 -0.000047 -0.000014 0.000675 8 H 0.000002 0.000092 0.000012 -0.000014 0.000501 9 C 0.000003 -0.000003 -0.002766 0.000339 0.000182 10 H 0.000000 0.000000 -0.000261 -0.000026 -0.000001 11 H 0.000001 -0.000001 0.007392 0.000146 -0.000005 12 C 0.000003 -0.000003 0.000207 0.000182 0.000340 13 H 0.000000 0.000000 0.000013 -0.000001 -0.000026 14 H 0.000001 -0.000001 -0.000488 -0.000005 0.000147 15 C 0.004740 0.004915 -0.044836 -0.041712 0.229483 16 C 0.354448 0.379871 0.005298 0.265485 0.265484 17 C 0.004741 0.004915 0.375796 0.229510 -0.041709 18 H 0.000718 -0.000319 -0.000350 0.002105 -0.033540 19 H 0.717097 -0.069599 0.000718 -0.050000 -0.049995 20 H -0.069599 0.635419 -0.000319 -0.033606 -0.033608 21 H 0.000718 -0.000319 0.596142 -0.033543 0.002105 22 O -0.050000 -0.033606 -0.033543 8.217339 -0.045900 23 O -0.049995 -0.033608 0.002105 -0.045900 8.217404 Mulliken charges: 1 1 C -0.055793 2 C -0.117208 3 C -0.117222 4 C -0.055786 5 H 0.079583 6 H 0.081781 7 H 0.081792 8 H 0.079584 9 C -0.187166 10 H 0.107699 11 H 0.086366 12 C -0.187151 13 H 0.107698 14 H 0.086360 15 C 0.129972 16 C 0.305333 17 C 0.130003 18 H 0.117530 19 H 0.086985 20 H 0.111763 21 H 0.117526 22 O -0.494809 23 O -0.494840 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023790 2 C -0.035427 3 C -0.035430 4 C 0.023798 9 C 0.006899 12 C 0.006907 15 C 0.247501 16 C 0.504081 17 C 0.247529 22 O -0.494809 23 O -0.494840 APT charges: 1 1 C -0.069970 2 C 0.094556 3 C 0.094611 4 C -0.070080 5 H 0.009608 6 H -0.021808 7 H -0.021796 8 H 0.009615 9 C 0.091090 10 H -0.050457 11 H -0.044352 12 C 0.091088 13 H -0.050454 14 H -0.044357 15 C 0.310144 16 C 0.807113 17 C 0.310218 18 H 0.011987 19 H -0.126113 20 H -0.050815 21 H 0.011974 22 O -0.645922 23 O -0.645879 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060362 2 C 0.072748 3 C 0.072815 4 C -0.060465 9 C -0.003720 12 C -0.003723 15 C 0.322131 16 C 0.630185 17 C 0.322191 22 O -0.645922 23 O -0.645879 Electronic spatial extent (au): = 1484.4851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= 0.0000 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4508 YY= -66.3478 ZZ= -62.1798 XY= -0.0003 XZ= 2.8320 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5421 YY= -2.3550 ZZ= 1.8130 XY= -0.0003 XZ= 2.8320 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8744 YYY= 0.0004 ZZZ= -0.9562 XYY= -4.1259 XXY= -0.0020 XXZ= 0.4502 XZZ= 10.9234 YZZ= -0.0016 YYZ= -2.7879 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.7999 YYYY= -453.9207 ZZZZ= -375.2997 XXXY= -0.0078 XXXZ= 18.8770 YYYX= 0.0027 YYYZ= -0.0012 ZZZX= 10.4170 ZZZY= 0.0015 XXYY= -281.2443 XXZZ= -254.8843 YYZZ= -134.6227 XXYZ= -0.0011 YYXZ= 1.2666 ZZXY= 0.0002 N-N= 6.492928414137D+02 E-N=-2.463742350574D+03 KE= 4.958946810633D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168653 29.026258 2 O -19.168641 29.026394 3 O -10.286948 15.888969 4 O -10.237828 15.881346 5 O -10.237223 15.892870 6 O -10.186000 15.882231 7 O -10.185831 15.888493 8 O -10.185288 15.892281 9 O -10.185273 15.885738 10 O -10.169311 15.876961 11 O -10.168819 15.886701 12 O -1.102314 2.293197 13 O -1.006618 2.786098 14 O -0.831090 1.397119 15 O -0.761222 1.736976 16 O -0.736251 1.479451 17 O -0.730188 1.516980 18 O -0.641483 1.873017 19 O -0.607595 1.687693 20 O -0.606645 1.521462 21 O -0.585230 1.409148 22 O -0.528297 1.343725 23 O -0.500148 1.235636 24 O -0.494167 0.985945 25 O -0.470210 1.375196 26 O -0.452816 1.139031 27 O -0.450783 1.552655 28 O -0.439637 1.445039 29 O -0.408826 1.373800 30 O -0.396872 1.221322 31 O -0.388218 1.327102 32 O -0.379309 1.734898 33 O -0.362453 1.610061 34 O -0.351007 2.008406 35 O -0.345861 1.369715 36 O -0.328620 2.072662 37 O -0.322253 1.466522 38 O -0.316973 1.375523 39 O -0.274822 1.485672 40 O -0.196859 1.364873 41 O -0.190931 1.730171 42 V -0.005197 1.487586 43 V 0.014633 1.606550 44 V 0.080986 0.916309 45 V 0.108335 1.696330 46 V 0.112368 1.189503 47 V 0.119719 0.933914 48 V 0.130478 1.026754 49 V 0.133631 1.176870 50 V 0.144416 1.764282 51 V 0.154329 1.482201 52 V 0.169337 1.329708 53 V 0.171399 1.174312 54 V 0.174999 1.491982 55 V 0.179406 1.648336 56 V 0.197287 1.279458 57 V 0.203285 1.209696 58 V 0.211852 2.231872 59 V 0.242208 1.370108 60 V 0.242295 1.417937 61 V 0.247983 1.298535 62 V 0.304658 1.654464 63 V 0.315372 1.455468 64 V 0.326509 1.785928 65 V 0.374442 2.399229 66 V 0.432947 1.965960 67 V 0.468332 1.801593 68 V 0.479457 1.845960 69 V 0.483595 1.697208 70 V 0.501963 1.973039 71 V 0.528599 2.056851 72 V 0.531494 2.121430 73 V 0.545313 2.658165 74 V 0.568186 2.009672 75 V 0.571703 2.111099 76 V 0.574412 1.878282 77 V 0.579852 2.302288 78 V 0.604813 2.032105 79 V 0.617118 1.909329 80 V 0.643114 2.544373 81 V 0.649919 2.596759 82 V 0.678487 2.400255 83 V 0.685247 2.202244 84 V 0.719082 2.403476 85 V 0.731804 2.492676 86 V 0.737252 2.069716 87 V 0.756629 2.594959 88 V 0.793088 2.648127 89 V 0.800036 2.447610 90 V 0.812040 2.574554 91 V 0.825482 2.484887 92 V 0.832385 2.418388 93 V 0.834010 2.608123 94 V 0.842918 2.339010 95 V 0.846805 2.592516 96 V 0.866883 2.402223 97 V 0.868541 2.574900 98 V 0.878263 2.663521 99 V 0.883181 2.364613 100 V 0.885863 2.456038 101 V 0.903839 2.566386 102 V 0.934201 2.494639 103 V 0.937538 2.627619 104 V 0.962590 2.426059 105 V 0.972524 2.799500 106 V 1.007180 2.574954 107 V 1.035445 2.338711 108 V 1.053939 2.686124 109 V 1.108622 2.433803 110 V 1.109256 2.620484 111 V 1.127815 2.503990 112 V 1.139317 2.850035 113 V 1.175059 2.704304 114 V 1.188947 2.358105 115 V 1.243599 2.394447 116 V 1.268601 2.650113 117 V 1.291649 2.452753 118 V 1.299754 2.986804 119 V 1.351172 2.490905 120 V 1.355297 2.457198 121 V 1.392050 2.506883 122 V 1.418917 2.577492 123 V 1.439479 2.598847 124 V 1.467265 2.603707 125 V 1.525031 2.818013 126 V 1.534526 2.746151 127 V 1.587141 2.711147 128 V 1.612290 2.746547 129 V 1.631768 2.760324 130 V 1.672278 2.689918 131 V 1.691647 2.728208 132 V 1.692859 2.837530 133 V 1.726027 3.017922 134 V 1.750143 2.893520 135 V 1.828641 3.038906 136 V 1.842191 3.113456 137 V 1.848390 3.109170 138 V 1.874981 3.088009 139 V 1.878893 3.123786 140 V 1.893087 3.191140 141 V 1.894648 3.092081 142 V 1.928985 3.059635 143 V 1.929193 3.275210 144 V 1.944044 3.357086 145 V 1.949331 3.788457 146 V 1.964347 3.320443 147 V 1.979105 3.229042 148 V 2.006767 3.316005 149 V 2.009794 3.273759 150 V 2.044195 3.267883 151 V 2.044605 3.196536 152 V 2.055514 3.261391 153 V 2.083796 3.244466 154 V 2.101605 3.397201 155 V 2.140531 3.307190 156 V 2.170361 3.341019 157 V 2.178287 3.509423 158 V 2.244725 3.494249 159 V 2.249623 3.395936 160 V 2.263740 3.201265 161 V 2.276997 3.444350 162 V 2.299899 3.590000 163 V 2.320204 3.622393 164 V 2.337370 3.579457 165 V 2.366587 3.509902 166 V 2.375492 3.514822 167 V 2.383456 3.645350 168 V 2.419306 3.546162 169 V 2.429239 3.603342 170 V 2.452397 3.675911 171 V 2.454876 3.503471 172 V 2.477360 3.674566 173 V 2.484744 3.736571 174 V 2.499220 3.522362 175 V 2.530750 3.789662 176 V 2.542985 3.702095 177 V 2.554425 3.743717 178 V 2.555994 3.726684 179 V 2.584066 3.741579 180 V 2.591349 3.878009 181 V 2.595239 3.655187 182 V 2.613088 3.790470 183 V 2.626683 3.924491 184 V 2.656308 3.980231 185 V 2.706836 3.819837 186 V 2.731838 4.060914 187 V 2.740728 3.977957 188 V 2.744928 4.004101 189 V 2.768714 3.983484 190 V 2.774756 3.824761 191 V 2.778275 4.075479 192 V 2.788033 4.224886 193 V 2.850354 4.226672 194 V 2.868500 4.589956 195 V 2.891157 4.105102 196 V 2.926814 4.213281 197 V 2.962953 4.313963 198 V 2.982415 4.342995 199 V 3.059946 4.618626 200 V 3.087444 4.566713 201 V 3.138593 4.927156 202 V 3.232522 4.930054 203 V 3.242781 5.004746 204 V 3.254926 4.780679 205 V 3.272155 5.058958 206 V 3.283270 5.042660 207 V 3.332039 5.049431 208 V 3.357360 5.092865 209 V 3.408570 5.023730 210 V 3.416188 5.059388 211 V 3.468044 5.253447 212 V 3.543187 5.190228 213 V 3.646179 5.823334 214 V 3.760948 5.663605 215 V 4.060891 10.844973 216 V 4.193406 10.096352 217 V 4.253087 10.755213 218 V 4.384811 10.037676 219 V 4.407668 10.112829 220 V 4.486330 10.199695 221 V 4.505348 9.840092 222 V 4.582555 10.331117 223 V 4.693468 10.338332 224 V 4.780092 10.414961 225 V 5.043003 11.564002 Total kinetic energy from orbitals= 4.958946810633D+02 Exact polarizability: 114.277 0.001 96.972 -1.759 0.000 95.988 Approx polarizability: 164.574 0.002 178.093 -17.136 0.006 168.040 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 --- -523.0487 -5.8104 -4.5691 -4.5228 -0.0008 0.0006 Low frequencies --- 0.0008 66.2150 109.5960 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1728619 6.5673926 5.5698494 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 -- -523.0487 66.2054 109.5952 Red. masses -- 7.0511 3.4196 2.2779 Frc consts -- 1.1366 0.0088 0.0161 IR Inten -- 0.5181 0.3245 1.3472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.10 0.00 -0.03 6 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 7 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 8 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.10 0.00 -0.03 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 1 0.06 -0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 11 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 13 1 0.06 0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 14 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 15 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 16 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 17 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 18 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 19 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.13 0.00 0.62 20 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.56 0.00 0.35 21 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 22 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.9992 162.5594 167.1374 Red. masses -- 4.3919 2.6098 4.6863 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0198 0.0411 1.0341 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.24 0.10 -0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 3 6 -0.24 0.10 0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.08 0.04 0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 5 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 6 1 0.31 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 7 1 -0.31 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 8 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.38 0.00 -0.21 9 6 0.14 0.02 -0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 10 1 0.20 -0.19 -0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 11 1 0.22 0.16 -0.12 0.40 0.13 -0.09 -0.18 0.00 0.01 12 6 -0.14 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.04 13 1 -0.20 -0.19 0.12 -0.09 -0.18 0.39 -0.05 0.00 0.15 14 1 -0.22 0.16 0.12 -0.40 0.13 0.09 -0.19 0.00 0.01 15 6 0.07 -0.05 -0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 16 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 17 6 -0.07 -0.05 0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 18 1 0.00 -0.04 -0.03 0.01 -0.04 0.01 0.13 0.02 -0.08 19 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.24 20 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 -0.07 21 1 0.00 -0.04 0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.08 22 8 -0.06 -0.05 0.10 0.09 -0.05 -0.12 -0.14 0.02 0.19 23 8 0.06 -0.05 -0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 233.0380 265.3239 391.5540 Red. masses -- 4.1764 4.0961 3.2644 Frc consts -- 0.1336 0.1699 0.2949 IR Inten -- 0.0766 0.7659 3.5940 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 4 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 5 1 0.08 -0.03 -0.06 0.01 -0.01 0.09 -0.33 0.02 0.16 6 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 8 1 -0.08 -0.03 0.06 0.01 0.01 0.09 -0.33 -0.02 0.16 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 10 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.06 0.02 0.30 11 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.18 -0.01 0.06 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.06 -0.02 0.30 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.18 0.01 0.06 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.10 0.00 -0.17 16 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.04 0.00 -0.01 17 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.10 0.00 -0.17 18 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 19 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 20 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.02 21 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.8799 548.8460 582.5854 Red. masses -- 3.2743 5.4728 3.7750 Frc consts -- 0.5376 0.9713 0.7549 IR Inten -- 2.8725 0.0041 1.3029 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 2 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 0.07 0.03 -0.03 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 -0.07 0.03 0.03 4 6 -0.23 0.03 0.08 0.07 0.18 0.20 0.12 0.03 -0.03 5 1 0.52 0.08 -0.20 -0.04 0.02 -0.32 -0.27 0.01 0.09 6 1 0.04 0.00 -0.02 0.09 0.07 0.10 0.04 0.03 0.02 7 1 -0.04 0.00 0.02 -0.09 0.07 -0.10 -0.04 0.03 -0.02 8 1 -0.52 0.08 0.20 0.04 0.02 0.32 0.27 0.01 -0.09 9 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 10 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 0.07 -0.02 0.16 11 1 0.14 0.05 0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 12 6 0.01 0.02 0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 13 1 0.07 0.03 0.20 0.17 -0.13 0.06 -0.07 -0.02 -0.16 14 1 -0.14 0.05 -0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 15 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 16 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 17 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 18 1 -0.05 -0.05 0.03 0.00 -0.04 -0.03 -0.36 0.06 0.34 19 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 20 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 21 1 0.05 -0.05 -0.03 0.00 -0.04 0.03 0.36 0.06 -0.34 22 8 -0.03 -0.01 0.05 0.02 -0.01 0.00 -0.04 -0.01 0.09 23 8 0.03 -0.01 -0.05 -0.02 -0.01 0.00 0.04 -0.01 -0.09 13 14 15 A A A Frequencies -- 596.8560 701.2167 744.3436 Red. masses -- 5.4457 1.1726 6.5388 Frc consts -- 1.1430 0.3397 2.1345 IR Inten -- 2.3496 18.3918 1.4479 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 2 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 3 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.07 -0.03 0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 5 1 0.03 -0.21 0.08 0.37 0.03 -0.18 0.20 0.05 -0.09 6 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 7 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 8 1 0.03 0.21 0.08 0.37 -0.03 -0.18 0.20 -0.05 -0.09 9 6 -0.13 0.05 -0.13 0.00 -0.01 0.00 0.00 -0.01 0.01 10 1 -0.09 -0.10 -0.21 0.00 0.00 0.01 -0.01 -0.03 -0.06 11 1 0.09 -0.04 -0.05 0.00 -0.02 0.00 0.06 0.03 0.01 12 6 -0.13 -0.05 -0.13 0.00 0.01 0.00 0.00 0.01 0.01 13 1 -0.09 0.10 -0.21 0.00 0.00 0.01 -0.01 0.03 -0.06 14 1 0.09 0.04 -0.05 0.00 0.02 0.00 0.06 -0.03 0.01 15 6 0.06 0.02 -0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 16 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 17 6 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 18 1 0.21 0.01 -0.16 -0.26 0.07 0.20 0.01 0.27 0.13 19 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 20 1 0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 21 1 0.21 -0.01 -0.16 -0.26 -0.07 0.21 0.01 -0.27 0.13 22 8 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 -0.01 0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 777.7520 816.5111 817.6049 Red. masses -- 1.1463 1.5046 1.6577 Frc consts -- 0.4085 0.5910 0.6529 IR Inten -- 15.5533 26.7127 0.3126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.01 -0.01 0.05 -0.07 -0.04 0.07 2 6 -0.01 -0.04 0.01 -0.02 0.02 0.02 -0.03 0.06 0.01 3 6 -0.01 0.04 0.01 0.02 0.02 -0.02 0.03 0.06 -0.01 4 6 -0.04 0.00 0.02 0.01 -0.01 -0.05 0.07 -0.04 -0.07 5 1 0.28 0.08 -0.09 0.20 0.05 -0.02 0.22 -0.01 -0.06 6 1 0.12 -0.02 -0.04 0.12 0.04 -0.07 0.48 0.14 -0.29 7 1 0.12 0.02 -0.04 -0.12 0.04 0.07 -0.48 0.14 0.29 8 1 0.28 -0.08 -0.09 -0.20 0.05 0.02 -0.22 -0.01 0.06 9 6 -0.02 -0.02 0.03 -0.05 -0.01 -0.01 -0.05 -0.02 0.01 10 1 -0.05 -0.11 -0.21 -0.09 0.02 -0.15 -0.08 -0.02 -0.11 11 1 0.20 0.11 0.02 0.09 0.01 0.01 0.08 -0.03 0.04 12 6 -0.02 0.02 0.03 0.05 -0.01 0.01 0.04 -0.02 -0.01 13 1 -0.05 0.11 -0.20 0.10 0.01 0.15 0.08 -0.02 0.11 14 1 0.20 -0.11 0.02 -0.09 0.02 -0.01 -0.08 -0.03 -0.04 15 6 -0.01 0.02 0.00 0.11 -0.06 0.02 -0.06 0.06 -0.02 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 6 -0.01 -0.02 0.00 -0.11 -0.06 -0.02 0.06 0.06 0.02 18 1 0.37 -0.18 -0.33 -0.38 0.20 0.44 0.13 -0.04 -0.19 19 1 0.01 0.00 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.00 21 1 0.37 0.18 -0.33 0.37 0.20 -0.43 -0.13 -0.04 0.19 22 8 0.00 -0.01 0.00 0.02 0.01 0.01 0.03 -0.04 0.02 23 8 0.00 0.01 0.00 -0.02 0.01 -0.01 -0.03 -0.04 -0.02 19 20 21 A A A Frequencies -- 833.5583 845.7701 866.0682 Red. masses -- 1.7082 1.8831 3.8543 Frc consts -- 0.6993 0.7936 1.7033 IR Inten -- 1.0431 1.4223 11.2072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.05 0.01 -0.02 0.04 0.01 -0.03 2 6 0.00 0.06 -0.05 -0.07 0.08 -0.02 -0.01 -0.03 0.00 3 6 0.00 -0.06 -0.05 -0.07 -0.08 -0.02 0.01 -0.03 0.00 4 6 -0.01 0.00 -0.06 -0.05 -0.01 -0.02 -0.04 0.01 0.03 5 1 -0.13 -0.02 -0.01 0.26 -0.02 -0.20 -0.15 -0.01 0.05 6 1 -0.12 0.05 -0.11 -0.26 0.06 -0.03 -0.22 -0.06 0.12 7 1 -0.12 -0.05 -0.11 -0.26 -0.06 -0.03 0.22 -0.06 -0.12 8 1 -0.13 0.02 -0.01 0.26 0.02 -0.20 0.15 -0.01 -0.05 9 6 0.00 0.10 0.12 0.12 0.10 0.04 0.01 0.00 -0.01 10 1 0.02 -0.22 -0.24 0.11 0.30 0.28 0.03 0.01 0.05 11 1 0.34 0.40 0.06 -0.14 -0.10 0.07 -0.03 0.00 -0.01 12 6 0.00 -0.10 0.12 0.12 -0.10 0.04 -0.01 0.01 0.01 13 1 0.02 0.22 -0.24 0.11 -0.30 0.28 -0.03 0.01 -0.05 14 1 0.34 -0.40 0.06 -0.14 0.10 0.07 0.03 0.00 0.01 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.10 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.10 18 1 -0.13 0.08 0.12 0.17 -0.10 -0.16 -0.31 0.38 0.15 19 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 21 1 -0.13 -0.07 0.12 0.17 0.10 -0.16 0.31 0.38 -0.15 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.10 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.10 22 23 24 A A A Frequencies -- 923.1151 959.7901 960.8230 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7692 0.1628 0.7459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 -0.13 0.04 -0.03 2 6 -0.08 0.13 -0.03 -0.07 0.00 0.01 0.01 -0.10 0.00 3 6 0.08 0.13 0.03 -0.07 0.00 0.01 -0.01 -0.10 0.00 4 6 0.02 -0.04 0.05 0.06 0.02 -0.01 0.12 0.04 0.03 5 1 0.09 -0.23 -0.24 -0.31 -0.09 0.13 0.53 0.12 -0.32 6 1 -0.25 0.12 -0.08 0.40 0.08 -0.36 -0.03 -0.11 0.10 7 1 0.25 0.12 0.08 0.40 -0.08 -0.36 0.03 -0.11 -0.10 8 1 -0.09 -0.23 0.24 -0.32 0.09 0.14 -0.53 0.12 0.32 9 6 0.10 -0.04 0.10 0.02 0.04 0.01 0.07 0.04 0.01 10 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.09 0.07 0.12 11 1 0.22 -0.25 0.21 -0.01 -0.02 0.03 -0.09 0.05 -0.02 12 6 -0.10 -0.04 -0.10 0.02 -0.03 0.01 -0.07 0.04 -0.01 13 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.09 0.07 -0.12 14 1 -0.22 -0.25 -0.21 -0.01 0.02 0.03 0.09 0.05 0.02 15 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 16 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 17 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 18 1 -0.05 0.03 0.07 0.08 -0.16 -0.12 -0.04 0.01 0.00 19 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 21 1 0.05 0.03 -0.07 0.08 0.16 -0.12 0.04 0.01 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 970.0988 1007.0439 1015.1245 Red. masses -- 3.5656 1.7362 5.8042 Frc consts -- 1.9771 1.0374 3.5239 IR Inten -- 62.0235 6.5470 2.2659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 -0.05 0.10 0.01 0.04 -0.03 2 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 3 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 4 6 0.02 0.02 0.02 0.00 -0.05 -0.10 0.01 -0.04 -0.03 5 1 -0.02 0.02 -0.02 0.34 0.04 -0.02 -0.08 0.05 0.02 6 1 0.07 -0.03 0.00 -0.50 -0.01 0.25 0.12 0.05 0.04 7 1 -0.07 -0.03 0.00 0.50 -0.01 -0.25 0.12 -0.05 0.04 8 1 0.02 0.02 0.02 -0.34 0.04 0.02 -0.09 -0.05 0.02 9 6 0.03 0.01 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.01 10 1 0.02 0.03 0.02 -0.05 -0.04 -0.05 -0.01 0.04 -0.02 11 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 12 6 -0.03 0.01 -0.01 0.06 -0.03 0.06 0.02 0.03 0.02 13 1 -0.02 0.03 -0.02 0.05 -0.04 0.05 -0.01 -0.04 -0.02 14 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 15 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 16 6 0.00 0.35 0.00 0.00 0.02 0.00 0.39 0.00 0.14 17 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 18 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.13 -0.13 19 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.21 20 1 0.00 0.51 0.00 0.00 0.05 0.00 0.31 0.00 0.16 21 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.13 22 8 -0.06 -0.17 0.02 0.00 -0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 0.00 -0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1022.4428 1044.4272 1068.8810 Red. masses -- 2.8213 2.0373 1.8667 Frc consts -- 1.7377 1.3094 1.2566 IR Inten -- 4.5598 5.0421 80.0348 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.06 -0.01 -0.04 0.01 2 6 0.04 -0.13 -0.04 0.08 -0.04 -0.04 0.04 0.00 -0.01 3 6 0.04 0.13 -0.04 -0.08 -0.04 0.04 0.04 0.00 -0.01 4 6 0.01 0.12 0.13 0.04 0.02 0.06 -0.01 0.04 0.01 5 1 0.18 -0.10 0.07 -0.06 0.02 -0.05 0.03 -0.10 -0.05 6 1 -0.19 -0.16 -0.33 -0.12 -0.08 0.08 -0.14 -0.02 0.06 7 1 -0.19 0.16 -0.33 0.12 -0.08 -0.08 -0.14 0.03 0.06 8 1 0.18 0.10 0.07 0.06 0.02 0.05 0.03 0.10 -0.05 9 6 -0.03 0.15 -0.05 -0.09 0.01 0.15 -0.01 -0.01 -0.01 10 1 -0.04 0.19 -0.05 -0.21 -0.05 -0.40 0.05 -0.15 0.04 11 1 -0.18 0.31 -0.14 0.40 0.14 0.19 -0.03 0.06 -0.04 12 6 -0.03 -0.15 -0.05 0.09 0.01 -0.15 -0.01 0.01 -0.01 13 1 -0.04 -0.19 -0.05 0.21 -0.05 0.40 0.05 0.15 0.04 14 1 -0.18 -0.31 -0.14 -0.40 0.14 -0.19 -0.03 -0.06 -0.04 15 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.05 -0.10 0.04 16 6 0.03 0.00 0.01 0.00 0.00 0.00 0.13 0.00 0.01 17 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.05 0.10 0.04 18 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 19 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.12 20 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 21 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 22 8 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.09 0.00 -0.03 23 8 0.01 0.02 0.01 0.01 0.00 0.00 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1077.9265 1107.4508 1157.8942 Red. masses -- 3.0382 1.7213 1.5082 Frc consts -- 2.0799 1.2438 1.1913 IR Inten -- 1.2364 4.9604 8.3178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 3 6 -0.01 -0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 0.01 0.00 0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 5 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 6 1 0.02 -0.01 0.02 0.19 0.02 0.24 0.01 0.00 0.05 7 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 0.01 0.00 0.05 8 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 9 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 10 1 0.00 -0.03 -0.04 -0.09 0.24 -0.07 0.01 -0.01 0.01 11 1 0.02 0.03 0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 12 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 13 1 0.00 -0.03 0.04 -0.09 -0.24 -0.07 0.01 0.01 0.01 14 1 -0.02 0.03 -0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 15 6 0.13 0.00 0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 16 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 17 6 -0.13 0.00 -0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 18 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 -0.07 -0.12 -0.06 19 1 0.00 0.30 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 20 1 0.00 0.01 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 21 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 -0.07 0.12 -0.06 22 8 0.12 0.05 0.09 -0.01 0.00 0.00 0.02 0.02 -0.04 23 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 0.02 -0.02 -0.04 34 35 36 A A A Frequencies -- 1181.5969 1185.4360 1196.5869 Red. masses -- 1.1238 1.1605 2.1786 Frc consts -- 0.9244 0.9608 1.8379 IR Inten -- 43.6413 0.0069 263.6056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 -0.04 0.06 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 5 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.02 -0.18 -0.10 6 1 -0.23 -0.02 -0.34 -0.24 -0.05 -0.49 0.11 0.00 0.15 7 1 -0.23 0.02 -0.34 0.24 -0.05 0.49 0.11 0.00 0.15 8 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.02 0.18 -0.10 9 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 10 1 -0.03 0.01 -0.04 0.04 -0.10 0.02 -0.05 0.12 -0.04 11 1 0.14 -0.29 0.14 0.02 -0.07 0.03 -0.03 0.08 -0.03 12 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 13 1 -0.03 -0.01 -0.04 -0.04 -0.10 -0.02 -0.05 -0.12 -0.04 14 1 0.14 0.29 0.14 -0.02 -0.07 -0.03 -0.03 -0.08 -0.03 15 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 0.04 0.07 16 6 0.03 0.00 0.03 0.00 0.00 0.00 0.12 0.00 0.06 17 6 0.03 0.00 0.01 0.00 0.00 0.00 0.07 -0.04 0.07 18 1 -0.01 0.03 0.05 0.03 0.00 -0.01 0.38 0.37 0.22 19 1 -0.03 0.00 -0.04 0.00 0.01 0.00 0.03 0.00 -0.06 20 1 0.10 0.00 0.01 0.00 -0.01 0.00 0.17 0.00 0.04 21 1 -0.01 -0.03 0.05 -0.03 0.00 0.01 0.38 -0.38 0.22 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 -0.03 -0.09 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 0.03 -0.09 37 38 39 A A A Frequencies -- 1206.2709 1224.4385 1280.9877 Red. masses -- 1.0779 1.1058 1.0912 Frc consts -- 0.9241 0.9768 1.0549 IR Inten -- 0.3489 2.7721 3.4830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 -0.18 -0.09 -0.01 0.02 0.01 6 1 0.00 0.00 0.00 -0.01 -0.02 0.13 -0.03 -0.01 -0.01 7 1 0.00 0.00 0.00 -0.01 0.02 0.13 0.03 -0.01 0.01 8 1 0.00 -0.01 0.00 -0.02 0.18 -0.09 0.01 0.02 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 -0.01 -0.03 10 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.49 -0.15 11 1 0.00 0.00 0.00 0.14 -0.21 0.15 0.08 -0.42 0.13 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.49 0.15 14 1 0.00 0.00 0.00 0.14 0.21 0.15 -0.08 -0.42 -0.13 15 6 -0.02 0.00 -0.03 0.01 0.00 -0.01 0.01 0.01 0.01 16 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.00 0.03 0.01 0.00 -0.01 -0.01 0.01 -0.01 18 1 0.03 0.08 0.02 -0.12 -0.07 -0.02 -0.01 -0.05 -0.03 19 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 20 1 0.00 -0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 21 1 -0.03 0.08 -0.02 -0.12 0.07 -0.02 0.01 -0.05 0.03 22 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1300.8726 1315.7674 1359.3633 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6175 8.6581 0.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 5 1 0.00 -0.02 -0.01 -0.04 -0.14 -0.12 0.03 0.22 0.12 6 1 0.01 0.00 -0.01 0.06 -0.02 0.04 0.16 -0.01 0.28 7 1 -0.01 0.00 0.01 0.06 0.02 0.04 -0.16 -0.01 -0.28 8 1 0.00 -0.02 0.01 -0.04 0.14 -0.12 -0.03 0.22 -0.12 9 6 0.00 0.00 0.00 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 -0.02 0.04 -0.02 0.13 -0.27 0.13 0.13 -0.29 0.13 11 1 0.00 -0.05 0.01 0.23 -0.42 0.23 0.18 -0.37 0.17 12 6 0.00 0.00 0.00 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 0.02 0.04 0.02 0.13 0.27 0.13 -0.13 -0.29 -0.13 14 1 0.00 -0.05 -0.01 0.23 0.42 0.23 -0.18 -0.37 -0.17 15 6 -0.06 -0.06 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.02 0.00 0.00 0.00 0.00 18 1 0.36 0.46 0.22 0.13 0.07 0.02 0.01 0.00 0.00 19 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 -0.36 0.46 -0.22 0.13 -0.07 0.02 -0.01 0.00 0.00 22 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4396 1452.0598 1455.9678 Red. masses -- 1.5739 1.3486 2.7888 Frc consts -- 1.8083 1.6753 3.4831 IR Inten -- 2.6867 4.8761 55.3942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.08 0.05 2 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.07 -0.06 -0.07 3 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.07 0.06 -0.07 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.08 0.05 5 1 -0.06 -0.41 -0.26 0.00 0.01 0.01 0.02 -0.09 -0.06 6 1 -0.16 -0.05 -0.33 0.01 0.00 0.01 0.20 -0.04 0.15 7 1 0.16 -0.05 0.33 -0.01 0.00 -0.01 0.20 0.04 0.15 8 1 0.06 -0.41 0.26 0.00 0.01 -0.01 0.02 0.09 -0.06 9 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 0.05 -0.17 0.08 -0.01 0.01 -0.02 0.12 -0.24 0.04 11 1 0.10 -0.22 0.07 -0.01 0.00 0.00 0.01 -0.20 0.10 12 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 -0.05 -0.17 -0.08 0.01 0.01 0.02 0.12 0.24 0.04 14 1 -0.10 -0.22 -0.07 0.01 0.00 0.00 0.01 0.20 0.10 15 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.22 0.01 16 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.02 17 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.22 0.01 18 1 0.00 0.00 0.00 0.11 0.15 0.05 -0.40 -0.16 -0.17 19 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 20 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 21 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.40 0.16 -0.17 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 46 47 48 A A A Frequencies -- 1475.5973 1500.6865 1522.8935 Red. masses -- 1.8949 1.0932 1.1547 Frc consts -- 2.4309 1.4505 1.5778 IR Inten -- 13.3728 0.7424 8.9378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 -0.01 -0.01 -0.02 0.00 -0.02 -0.01 2 6 0.06 -0.01 0.13 0.00 0.00 0.01 0.00 0.01 0.01 3 6 0.06 0.01 0.13 0.00 0.00 -0.01 0.00 -0.01 0.01 4 6 -0.02 -0.12 -0.03 0.01 -0.01 0.02 0.00 0.02 -0.01 5 1 -0.07 -0.25 -0.27 0.00 0.05 0.01 0.00 0.01 0.01 6 1 -0.21 -0.01 -0.47 -0.01 0.00 -0.02 -0.02 0.00 -0.02 7 1 -0.21 0.01 -0.47 0.01 0.00 0.02 -0.02 0.00 -0.02 8 1 -0.07 0.25 -0.27 0.00 0.05 -0.01 0.00 -0.01 0.01 9 6 -0.01 -0.02 -0.01 -0.03 -0.04 -0.03 -0.04 -0.03 -0.04 10 1 -0.06 0.05 -0.08 0.01 0.24 0.43 0.01 0.24 0.42 11 1 -0.12 0.08 -0.08 0.45 0.21 -0.01 0.45 0.22 -0.01 12 6 -0.01 0.02 -0.01 0.03 -0.04 0.03 -0.04 0.03 -0.04 13 1 -0.06 -0.05 -0.08 -0.01 0.24 -0.43 0.01 -0.24 0.42 14 1 -0.12 -0.08 -0.08 -0.45 0.21 0.01 0.45 -0.22 -0.01 15 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 18 1 -0.06 -0.03 -0.05 0.02 0.01 0.00 -0.07 -0.03 -0.04 19 1 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.03 20 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.01 21 1 -0.06 0.03 -0.05 -0.02 0.01 0.00 -0.07 0.03 -0.04 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1558.5410 1565.1566 1606.7263 Red. masses -- 1.1611 3.7002 3.9084 Frc consts -- 1.6617 5.3407 5.9447 IR Inten -- 11.4297 9.1851 1.7506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.02 0.23 0.11 0.07 0.12 0.22 2 6 -0.01 -0.02 -0.02 -0.04 -0.09 -0.11 -0.09 -0.09 -0.22 3 6 -0.01 0.02 -0.02 -0.04 0.09 -0.11 0.09 -0.09 0.22 4 6 0.00 -0.04 0.02 0.02 -0.23 0.11 -0.07 0.12 -0.22 5 1 0.00 -0.04 -0.03 -0.01 -0.20 -0.16 0.01 -0.45 -0.09 6 1 0.01 -0.02 0.00 0.03 -0.10 -0.01 0.15 -0.11 0.25 7 1 0.01 0.02 0.00 0.03 0.10 -0.01 -0.15 -0.11 -0.25 8 1 0.00 0.04 -0.03 -0.01 0.20 -0.16 -0.01 -0.45 0.09 9 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.02 0.01 0.03 10 1 0.01 0.01 0.05 0.06 0.00 0.22 0.03 0.05 0.12 11 1 0.06 0.00 0.01 0.27 -0.02 0.07 0.20 0.00 0.07 12 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 0.01 -0.03 13 1 0.01 -0.01 0.05 0.06 0.00 0.22 -0.03 0.05 -0.12 14 1 0.06 0.00 0.01 0.27 0.02 0.07 -0.20 0.00 -0.07 15 6 0.01 -0.02 0.00 -0.01 -0.18 -0.02 -0.01 0.00 0.00 16 6 -0.08 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 17 6 0.01 0.02 0.00 -0.01 0.18 -0.02 0.01 0.00 0.00 18 1 0.00 0.00 0.02 0.13 0.08 0.17 0.02 -0.01 -0.02 19 1 0.38 0.00 0.58 -0.18 0.00 -0.27 0.00 0.00 0.00 20 1 0.66 0.00 -0.20 -0.34 0.00 0.09 0.00 0.00 0.00 21 1 0.00 0.00 0.02 0.13 -0.08 0.17 -0.02 -0.01 0.02 22 8 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.01 0.02 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.6658 3014.8002 3030.0700 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5057 5.6815 5.7370 IR Inten -- 202.8008 36.2522 74.7303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.01 0.00 0.00 -0.52 -0.17 0.15 0.48 0.16 -0.14 11 1 0.00 0.00 0.00 0.09 -0.14 -0.39 -0.10 0.16 0.43 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 13 1 0.01 0.00 0.00 0.52 -0.17 -0.15 0.48 -0.16 -0.14 14 1 0.00 0.00 0.00 -0.09 -0.14 0.39 -0.10 -0.16 0.43 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.02 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.9469 3058.2048 3095.8780 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1879 IR Inten -- 2.6050 52.0555 40.0110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.38 -0.14 0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 11 1 -0.10 0.20 0.52 -0.09 0.19 0.48 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.39 -0.14 -0.09 -0.43 0.15 0.11 0.00 0.00 0.00 14 1 0.10 0.20 -0.52 -0.09 -0.19 0.48 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.96 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3158.4343 3161.3386 3181.0557 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5056 IR Inten -- 16.7178 2.0156 26.5390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.04 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 3 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 4 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.02 0.02 0.04 5 1 0.12 -0.16 0.24 0.08 -0.10 0.16 0.26 -0.31 0.49 6 1 -0.08 0.62 0.03 -0.09 0.67 0.03 0.04 -0.30 -0.02 7 1 0.09 0.63 -0.03 -0.09 -0.66 0.03 -0.04 -0.30 0.02 8 1 -0.12 -0.16 -0.24 0.08 0.10 0.16 -0.26 -0.31 -0.49 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8095 3234.7418 3254.3516 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7142 6.8814 IR Inten -- 22.7690 0.1551 7.2794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 18 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.21 -0.43 0.51 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.21 0.43 0.52 0.21 0.44 0.51 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.269231805.526251945.15725 X 0.99964 0.00000 0.02682 Y 0.00000 1.00000 -0.00003 Z -0.02682 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95473 0.99957 0.92781 1 imaginary frequencies ignored. Zero-point vibrational energy 506373.9 (Joules/Mol) 121.02627 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.25 157.68 189.92 233.89 240.47 (Kelvin) 335.29 381.74 563.36 759.50 789.67 838.21 858.74 1008.89 1070.94 1119.01 1174.78 1176.35 1199.30 1216.87 1246.08 1328.16 1380.92 1382.41 1395.75 1448.91 1460.54 1471.07 1502.70 1537.88 1550.89 1593.37 1665.95 1700.05 1705.58 1721.62 1735.55 1761.69 1843.05 1871.66 1893.09 1955.82 2009.16 2089.19 2094.81 2123.05 2159.15 2191.10 2242.39 2251.91 2311.72 4248.22 4337.62 4359.59 4365.17 4400.07 4454.27 4544.28 4548.46 4576.82 4599.49 4654.07 4682.28 Zero-point correction= 0.192868 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157854 Sum of electronic and zero-point Energies= -500.315516 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350530 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.678 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.562 Vibrational 125.211 30.823 25.148 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.942 3.276 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.467 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.626 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.246763D-72 -72.607720 -167.185454 Total V=0 0.127364D+17 16.105046 37.083239 Vib (Bot) 0.519291D-86 -86.284589 -198.677609 Vib (Bot) 1 0.311676D+01 0.493703 1.136793 Vib (Bot) 2 0.186896D+01 0.271601 0.625383 Vib (Bot) 3 0.154367D+01 0.188553 0.434160 Vib (Bot) 4 0.124266D+01 0.094351 0.217250 Vib (Bot) 5 0.120687D+01 0.081660 0.188029 Vib (Bot) 6 0.844048D+00 -0.073633 -0.169546 Vib (Bot) 7 0.730123D+00 -0.136604 -0.314543 Vib (Bot) 8 0.457999D+00 -0.339136 -0.780889 Vib (Bot) 9 0.303563D+00 -0.517752 -1.192167 Vib (Bot) 10 0.286248D+00 -0.543257 -1.250895 Vib (Bot) 11 0.260884D+00 -0.583552 -1.343678 Vib (Bot) 12 0.250986D+00 -0.600351 -1.382359 Vib (V=0) 0.268026D+03 2.428177 5.591084 Vib (V=0) 1 0.365661D+01 0.563078 1.296536 Vib (V=0) 2 0.243469D+01 0.386443 0.889819 Vib (V=0) 3 0.212262D+01 0.326873 0.752652 Vib (V=0) 4 0.183947D+01 0.264694 0.609480 Vib (V=0) 5 0.180634D+01 0.256800 0.591304 Vib (V=0) 6 0.148103D+01 0.170563 0.392737 Vib (V=0) 7 0.138492D+01 0.141424 0.325641 Vib (V=0) 8 0.117806D+01 0.071167 0.163867 Vib (V=0) 9 0.108494D+01 0.035404 0.081521 Vib (V=0) 10 0.107614D+01 0.031869 0.073381 Vib (V=0) 11 0.106397D+01 0.026929 0.062006 Vib (V=0) 12 0.105946D+01 0.025084 0.057758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644599D+06 5.809290 13.376384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000305 0.000003143 -0.000000471 2 6 0.000002239 0.000001345 -0.000001858 3 6 -0.000000460 -0.000000096 -0.000005780 4 6 -0.000002038 -0.000003540 0.000004035 5 1 -0.000001275 -0.000000554 0.000000771 6 1 0.000000269 0.000000173 -0.000001617 7 1 -0.000001264 0.000000186 0.000000829 8 1 -0.000001947 -0.000000333 0.000000030 9 6 -0.000000232 -0.000000288 -0.000000021 10 1 0.000000259 -0.000000758 -0.000002256 11 1 0.000001367 -0.000000042 -0.000000799 12 6 -0.000001580 0.000001665 -0.000000492 13 1 0.000000589 0.000000223 -0.000002114 14 1 0.000000786 0.000000514 -0.000000800 15 6 0.000006498 0.000010356 0.000006828 16 6 -0.000006439 0.000009303 0.000000855 17 6 -0.000005387 -0.000004556 0.000000464 18 1 0.000002287 -0.000000527 -0.000000392 19 1 -0.000000696 0.000003649 0.000002817 20 1 -0.000000125 -0.000001569 0.000001634 21 1 -0.000000481 -0.000001405 0.000001337 22 8 0.000002980 -0.000006089 0.000003100 23 8 0.000004343 -0.000010799 -0.000006102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010799 RMS 0.000003315 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 --- -0.10511 0.00055 0.00112 0.00239 0.00419 Eigenvalues --- 0.00522 0.01063 0.01329 0.02064 0.02158 Eigenvalues --- 0.02192 0.02710 0.03537 0.03987 0.04111 Eigenvalues --- 0.04540 0.05169 0.05304 0.05377 0.05874 Eigenvalues --- 0.05903 0.06322 0.06890 0.07536 0.08500 Eigenvalues --- 0.09119 0.09681 0.10158 0.11601 0.12685 Eigenvalues --- 0.14273 0.14635 0.15586 0.16065 0.17640 Eigenvalues --- 0.18775 0.19311 0.20931 0.22143 0.23294 Eigenvalues --- 0.24690 0.33183 0.36718 0.36880 0.43074 Eigenvalues --- 0.52325 0.54182 0.59844 0.62430 0.71982 Eigenvalues --- 0.73904 0.74635 0.77855 0.80077 0.82765 Eigenvalues --- 0.85271 0.87830 0.92146 0.94617 1.06525 Eigenvalues --- 1.07670 1.24115 1.25305 Eigenvalue 1 is -1.05D-01 should be greater than 0.000000 Eigenvector: X15 X17 X3 X2 Z15 1 0.38867 0.38857 -0.33996 -0.33983 -0.32520 Z17 Z3 Z2 Y17 Y15 1 -0.32511 0.24708 0.24698 0.12354 -0.12353 Angle between quadratic step and forces= 78.29 degrees. Linear search not attempted -- first point. TrRot= 0.000049 -0.000016 -0.000074 -0.000002 0.000013 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.86136 0.00000 0.00000 0.00010 0.00015 -3.86121 Y1 -0.02925 0.00000 0.00000 0.00006 0.00007 -0.02919 Z1 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 X2 -4.40593 0.00000 0.00000 0.00027 0.00028 -4.40565 Y2 -1.27760 0.00000 0.00000 0.00012 0.00012 -1.27747 Z2 -2.23076 0.00000 0.00000 -0.00008 -0.00010 -2.23086 X3 -4.40525 0.00000 0.00000 -0.00016 -0.00012 -4.40537 Y3 3.88504 0.00000 0.00000 0.00008 0.00009 3.88513 Z3 -2.23063 -0.00001 0.00000 0.00011 0.00009 -2.23053 X4 -3.86106 0.00000 0.00000 -0.00006 0.00000 -3.86106 Y4 2.63646 0.00000 0.00000 0.00004 0.00004 2.63651 Z4 0.00011 0.00000 0.00000 0.00008 0.00006 0.00017 X5 -3.02862 0.00000 0.00000 0.00011 0.00018 -3.02844 Y5 -1.04951 0.00000 0.00000 0.00005 0.00005 -1.04946 Z5 1.57474 0.00000 0.00000 0.00001 -0.00002 1.57472 X6 -4.14470 0.00000 0.00000 0.00031 0.00031 -4.14439 Y6 -3.31544 0.00000 0.00000 0.00012 0.00012 -3.31531 Z6 -2.32140 0.00000 0.00000 -0.00012 -0.00014 -2.32154 X7 -4.14363 0.00000 0.00000 -0.00030 -0.00026 -4.14389 Y7 5.92284 0.00000 0.00000 0.00011 0.00011 5.92295 Z7 -2.32114 0.00000 0.00000 0.00020 0.00018 -2.32096 X8 -3.02808 0.00000 0.00000 -0.00019 -0.00010 -3.02818 Y8 3.65642 0.00000 0.00000 0.00007 0.00007 3.65649 Z8 1.57492 0.00000 0.00000 0.00013 0.00010 1.57502 X9 -6.25973 0.00000 0.00000 0.00010 0.00009 -6.25964 Y9 -0.16725 0.00000 0.00000 0.00003 0.00005 -0.16720 Z9 -4.10690 0.00000 0.00000 0.00001 0.00002 -4.10688 X10 -8.15630 0.00000 0.00000 0.00016 0.00016 -8.15614 Y10 -0.84902 0.00000 0.00000 -0.00012 -0.00010 -0.84911 Z10 -3.61484 0.00000 0.00000 0.00002 0.00005 -3.61479 X11 -5.88644 0.00000 0.00000 0.00013 0.00009 -5.88635 Y11 -0.91014 0.00000 0.00000 0.00011 0.00012 -0.91002 Z11 -6.00692 0.00000 0.00000 -0.00001 -0.00001 -6.00693 X12 -6.25941 0.00000 0.00000 -0.00008 -0.00008 -6.25948 Y12 2.77525 0.00000 0.00000 0.00004 0.00005 2.77530 Z12 -4.10678 0.00000 0.00000 0.00007 0.00008 -4.10669 X13 -8.15579 0.00000 0.00000 -0.00014 -0.00012 -8.15591 Y13 3.45741 0.00000 0.00000 -0.00008 -0.00006 3.45735 Z13 -3.61457 0.00000 0.00000 0.00003 0.00006 -3.61451 X14 -5.88602 0.00000 0.00000 -0.00009 -0.00010 -5.88611 Y14 3.51820 0.00000 0.00000 0.00010 0.00012 3.51832 Z14 -6.00675 0.00000 0.00000 0.00010 0.00010 -6.00665 X15 -0.89900 0.00001 0.00000 0.00004 0.00004 -0.89896 Y15 2.61142 0.00001 0.00000 -0.00003 -0.00005 2.61138 Z15 -4.45088 0.00001 0.00000 -0.00013 -0.00019 -4.45107 X16 2.56596 -0.00001 0.00000 -0.00008 -0.00006 2.56590 Y16 1.30358 0.00001 0.00000 -0.00009 -0.00012 1.30346 Z16 -2.37920 0.00000 0.00000 0.00014 0.00003 -2.37917 X17 -0.89894 -0.00001 0.00000 -0.00015 -0.00016 -0.89911 Y17 -0.00374 0.00000 0.00000 -0.00007 -0.00008 -0.00382 Z17 -4.45118 0.00000 0.00000 0.00001 -0.00005 -4.45123 X18 -1.48070 0.00000 0.00000 -0.00003 -0.00004 -1.48074 Y18 3.84282 0.00000 0.00000 -0.00006 -0.00007 3.84275 Z18 -5.97328 0.00000 0.00000 -0.00012 -0.00018 -5.97346 X19 4.28230 0.00000 0.00000 0.00030 0.00031 4.28261 Y19 1.30362 0.00000 0.00000 -0.00014 -0.00018 1.30344 Z19 -3.56777 0.00000 0.00000 0.00071 0.00058 -3.56718 X20 3.07365 0.00000 0.00000 -0.00068 -0.00063 3.07302 Y20 1.30339 0.00000 0.00000 -0.00005 -0.00008 1.30331 Z20 -0.37550 0.00000 0.00000 0.00030 0.00019 -0.37531 X21 -1.48080 0.00000 0.00000 -0.00019 -0.00022 -1.48102 Y21 -1.23488 0.00000 0.00000 -0.00006 -0.00007 -1.23495 Z21 -5.97372 0.00000 0.00000 0.00001 -0.00005 -5.97377 X22 1.07192 0.00000 0.00000 0.00004 0.00005 1.07197 Y22 -0.85831 -0.00001 0.00000 -0.00010 -0.00013 -0.85843 Z22 -2.93028 0.00000 0.00000 -0.00022 -0.00031 -2.93060 X23 1.07198 0.00000 0.00000 0.00020 0.00023 1.07221 Y23 3.46567 -0.00001 0.00000 -0.00006 -0.00009 3.46558 Z23 -2.92981 -0.00001 0.00000 -0.00043 -0.00052 -2.93033 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-3.236620D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 23:11:56 2017.