Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5028. 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 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\ internal-diels-alder-ts2(ENDO)_(frequency).chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21622 -1.28283 1.58571 C 0.27022 0.09732 1.45659 C -0.90438 -1.39117 -0.53609 C -0.39576 -2.05554 0.57746 H -1.19653 -1.9405 -1.43316 H 0.82142 0.69881 2.18008 O 0.79433 -0.81558 -1.21485 S 1.62003 0.1221 -0.43751 O 1.88446 1.51011 -0.63208 H -0.33258 -3.13789 0.60068 H 0.74607 -1.78402 2.39631 C -1.41976 -0.00326 -0.39004 C -0.77557 0.80093 0.68206 C -2.40541 0.44715 -1.17819 H -2.82479 1.4409 -1.09845 H -2.86165 -0.1437 -1.95953 C -1.11544 2.06889 0.95781 H -0.64529 2.65312 1.73506 H -1.87813 2.61438 0.42276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216217 -1.282825 1.585708 2 6 0 0.270223 0.097320 1.456592 3 6 0 -0.904380 -1.391174 -0.536092 4 6 0 -0.395763 -2.055540 0.577455 5 1 0 -1.196530 -1.940497 -1.433157 6 1 0 0.821418 0.698814 2.180084 7 8 0 0.794328 -0.815575 -1.214852 8 16 0 1.620028 0.122103 -0.437513 9 8 0 1.884462 1.510110 -0.632075 10 1 0 -0.332578 -3.137886 0.600682 11 1 0 0.746071 -1.784019 2.396314 12 6 0 -1.419764 -0.003264 -0.390040 13 6 0 -0.775566 0.800929 0.682059 14 6 0 -2.405410 0.447150 -1.178185 15 1 0 -2.824792 1.440898 -1.098445 16 1 0 -2.861646 -0.143697 -1.959525 17 6 0 -1.115437 2.068895 0.957813 18 1 0 -0.645289 2.653122 1.735062 19 1 0 -1.878132 2.614375 0.422756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387223 0.000000 3 C 2.401981 2.750654 0.000000 4 C 1.410029 2.418931 1.392860 0.000000 5 H 3.397342 3.828147 1.091711 2.167262 0.000000 6 H 2.155561 1.090436 3.837192 3.411219 4.908522 7 O 2.897528 2.871354 1.917717 2.483182 2.297090 8 S 2.835125 2.325988 2.944887 3.136192 3.630238 9 O 3.937269 2.994040 4.025457 4.401846 4.694777 10 H 2.170876 3.400369 2.161068 1.084438 2.513296 11 H 1.090423 2.156141 3.387819 2.164661 4.296863 12 C 2.866582 2.505239 1.487698 2.489269 2.211515 13 C 2.478355 1.479406 2.511135 2.883506 3.488089 14 C 4.183879 3.771398 2.458619 3.658471 2.688356 15 H 4.885804 4.232320 3.467687 4.575358 3.767904 16 H 4.831100 4.640749 2.722729 4.021441 2.505627 17 C 3.660817 2.460882 3.774702 4.203994 4.668890 18 H 4.031895 2.729072 4.645600 4.855287 5.607389 19 H 4.574595 3.466960 4.232258 4.901985 4.965466 6 7 8 9 10 6 H 0.000000 7 O 3.717485 0.000000 8 S 2.796817 1.471488 0.000000 9 O 3.113921 2.633787 1.426304 0.000000 10 H 4.306563 3.155821 3.939295 5.295170 0.000000 11 H 2.493370 3.739082 3.525291 4.617181 2.494140 12 C 3.481573 2.498473 3.042746 3.642361 3.462565 13 C 2.192000 2.945492 2.730040 3.050514 3.964483 14 C 4.664089 3.440079 4.105898 4.453215 4.507048 15 H 4.959263 4.266527 4.683212 4.732797 5.483013 16 H 5.604565 3.791056 4.740524 5.198340 4.681454 17 C 2.668797 4.085076 3.635891 3.440840 5.277403 18 H 2.483665 4.775599 4.032096 3.648212 5.909347 19 H 3.747685 4.646328 4.380480 4.060688 5.958935 11 12 13 14 15 11 H 0.000000 12 C 3.952935 0.000000 13 C 3.454852 1.486981 0.000000 14 C 5.261843 1.339979 2.498411 0.000000 15 H 5.946805 2.135777 2.789101 1.081561 0.000000 16 H 5.888940 2.135891 3.496000 1.080622 1.803818 17 C 4.514360 2.490615 1.341376 2.976000 2.746720 18 H 4.696952 3.488876 2.134574 4.056026 3.774716 19 H 5.488829 2.778988 2.138101 2.745523 2.141790 16 17 18 19 16 H 0.000000 17 C 4.056559 0.000000 18 H 5.136576 1.080035 0.000000 19 H 3.774854 1.079601 1.800986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.216217 1.282825 1.585708 2 6 0 -0.270223 -0.097320 1.456592 3 6 0 0.904380 1.391174 -0.536092 4 6 0 0.395763 2.055540 0.577455 5 1 0 1.196530 1.940497 -1.433157 6 1 0 -0.821418 -0.698814 2.180084 7 8 0 -0.794328 0.815575 -1.214852 8 16 0 -1.620028 -0.122103 -0.437513 9 8 0 -1.884462 -1.510110 -0.632075 10 1 0 0.332578 3.137886 0.600682 11 1 0 -0.746071 1.784019 2.396314 12 6 0 1.419764 0.003264 -0.390040 13 6 0 0.775566 -0.800929 0.682059 14 6 0 2.405410 -0.447150 -1.178185 15 1 0 2.824792 -1.440898 -1.098445 16 1 0 2.861646 0.143697 -1.959525 17 6 0 1.115437 -2.068895 0.957813 18 1 0 0.645290 -2.653122 1.735062 19 1 0 1.878133 -2.614375 0.422756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955709 1.1015911 0.9364081 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.408591076705 2.424187519429 2.996553696407 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.510647221527 -0.183908570079 2.752559817033 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.709030326856 2.628937784803 -1.013067212350 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.747883295509 3.884407427658 1.091231653746 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.261113655496 3.667007898968 -2.708274385747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.552254640962 -1.320567662284 4.119761556367 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O7 Shell 7 SP 6 bf 19 - 22 -1.501062404099 1.541212814315 -2.295737722308 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S8 Shell 8 SPD 6 bf 23 - 31 -3.061408997060 -0.230742048644 -0.826779899896 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O9 Shell 9 SP 6 bf 32 - 35 -3.561116430267 -2.853695226714 -1.194448795763 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 36 - 36 0.628480632417 5.929744930154 1.135124322635 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 37 - 37 -1.409870174089 3.371306763502 4.528377038081 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 38 - 41 2.682965347115 0.006168138840 -0.737068931190 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 42 - 45 1.465607787582 -1.513536578047 1.288904566151 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 4.545566483167 -0.844990678549 -2.226447134193 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 5.338083899634 -2.722902120673 -2.075760372357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 5.407727401872 0.271548471674 -3.702965750862 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 2.107871269908 -3.909644964194 1.810004106198 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.219420479301 -5.013674131497 3.278791853258 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 3.549156102784 -4.940452551510 0.798892910715 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5554501950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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. SCF Done: E(RPM6) = 0.953542093998E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.99D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16843 -1.10721 -1.07133 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58672 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17306 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16843 -1.10721 -1.07133 -1.01435 -0.99006 1 1 C 1S 0.09749 -0.28301 -0.16304 0.39600 -0.11297 2 1PX 0.00426 -0.03990 -0.03121 0.01925 0.03171 3 1PY -0.03262 0.04339 0.03448 0.00730 0.12225 4 1PZ -0.03772 0.08731 0.03380 -0.06431 -0.04832 5 2 C 1S 0.13614 -0.25188 -0.18792 0.16743 -0.33903 6 1PX 0.00151 -0.06309 -0.05365 -0.03929 -0.04864 7 1PY 0.01138 -0.07121 -0.01117 0.16976 0.05829 8 1PZ -0.05514 0.04924 0.02277 0.03359 0.00312 9 3 C 1S 0.08535 -0.30687 -0.16312 0.07350 0.37937 10 1PX -0.02480 0.03351 -0.03789 -0.08463 0.03943 11 1PY -0.03188 0.05138 0.02829 0.11769 -0.01502 12 1PZ 0.02667 -0.07936 -0.05416 0.10504 0.00062 13 4 C 1S 0.07804 -0.28538 -0.14955 0.33852 0.18681 14 1PX -0.00909 0.00766 -0.01279 -0.05070 0.06060 15 1PY -0.04381 0.11362 0.05617 -0.06448 -0.01348 16 1PZ -0.00471 0.01956 -0.00357 0.05450 -0.11479 17 5 H 1S 0.02076 -0.09667 -0.05227 0.00664 0.17539 18 6 H 1S 0.04513 -0.06916 -0.06751 0.04975 -0.16008 19 7 O 1S 0.37413 -0.27277 0.59721 -0.10075 0.01971 20 1PX -0.09401 -0.01976 -0.13307 0.02327 0.05903 21 1PY -0.16052 0.01287 -0.12023 0.03722 0.02314 22 1PZ 0.11544 -0.08210 0.09267 0.00981 0.00276 23 8 S 1S 0.61125 0.09349 0.11889 -0.00068 -0.01375 24 1PX 0.10420 -0.14140 0.14548 -0.02204 -0.02979 25 1PY -0.13463 -0.27099 0.30277 -0.02922 -0.03418 26 1PZ -0.12867 -0.01756 -0.14969 0.05173 -0.03986 27 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 28 1D+1 -0.02008 0.00941 -0.03638 0.00885 -0.00191 29 1D-1 -0.01505 0.02116 -0.04634 0.00977 0.00683 30 1D+2 -0.05942 -0.04308 0.01945 -0.00414 -0.00795 31 1D-2 0.05846 0.00230 0.02860 -0.00221 0.00452 32 9 O 1S 0.47361 0.42972 -0.33874 0.05211 0.09467 33 1PX 0.07207 0.01600 -0.00637 -0.00252 -0.00486 34 1PY 0.25706 0.15234 -0.07581 0.01189 0.02036 35 1PZ 0.02069 0.02008 -0.03885 0.01026 -0.00906 36 10 H 1S 0.01823 -0.08180 -0.04338 0.12600 0.07648 37 11 H 1S 0.02571 -0.08305 -0.04979 0.15431 -0.04955 38 12 C 1S 0.09643 -0.29665 -0.24433 -0.34327 0.25807 39 1PX -0.03862 0.04825 -0.00088 -0.09981 0.08187 40 1PY 0.00443 -0.03582 0.00900 0.13132 0.13767 41 1PZ 0.01847 -0.03499 -0.02843 0.05443 -0.14811 42 13 C 1S 0.12208 -0.26227 -0.25378 -0.26374 -0.35630 43 1PX -0.03357 0.00489 -0.00988 -0.11110 0.06802 44 1PY 0.03011 -0.07159 -0.01768 0.11341 0.12595 45 1PZ -0.01254 0.01807 0.00648 0.07667 -0.13453 46 14 C 1S 0.02795 -0.12914 -0.14399 -0.36942 0.27121 47 1PX -0.01888 0.05782 0.04950 0.08637 -0.05891 48 1PY 0.00559 -0.02882 -0.01941 -0.01334 0.08019 49 1PZ 0.01251 -0.04588 -0.04694 -0.07871 0.02172 50 15 H 1S 0.00938 -0.04274 -0.05451 -0.15694 0.07423 51 16 H 1S 0.00801 -0.04388 -0.04802 -0.13013 0.12840 52 17 C 1S 0.04180 -0.10380 -0.14566 -0.28328 -0.36014 53 1PX -0.01340 0.01271 0.01486 -0.00355 0.05866 54 1PY 0.02798 -0.06513 -0.07023 -0.08498 -0.10817 55 1PZ -0.00763 0.01555 0.01749 0.04935 -0.00808 56 18 H 1S 0.01454 -0.03215 -0.04941 -0.09149 -0.15499 57 19 H 1S 0.01221 -0.03654 -0.05408 -0.13038 -0.11568 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71658 1 1 C 1S 0.29882 0.26218 -0.04294 -0.15159 0.21143 2 1PX -0.07651 0.01665 -0.08205 0.01037 -0.11089 3 1PY -0.13487 0.25074 -0.19084 -0.00726 -0.01519 4 1PZ 0.09298 -0.02092 0.09140 -0.08065 0.13661 5 2 C 1S 0.26470 -0.26040 0.27556 0.04588 -0.13656 6 1PX -0.06608 -0.04446 -0.12065 -0.06014 -0.12133 7 1PY 0.15826 0.10311 -0.05331 -0.10343 0.22558 8 1PZ 0.07083 0.06084 0.16307 -0.06813 0.08531 9 3 C 1S -0.33546 -0.18357 0.25067 0.03591 0.13538 10 1PX 0.05829 -0.05441 0.02302 0.03279 0.13156 11 1PY -0.12475 0.14171 0.12681 0.11894 -0.20572 12 1PZ -0.05988 0.06651 -0.16676 0.07629 -0.11325 13 4 C 1S -0.24211 0.32345 -0.10592 0.11444 -0.23693 14 1PX -0.09562 -0.09876 0.06956 0.05359 -0.02413 15 1PY -0.02689 0.08063 0.00925 0.05518 -0.13167 16 1PZ 0.19832 0.16184 -0.17870 -0.08846 0.07238 17 5 H 1S -0.14882 -0.07830 0.24036 0.01709 0.07499 18 6 H 1S 0.11423 -0.11201 0.24347 0.04741 -0.06641 19 7 O 1S -0.05035 0.05064 0.13603 -0.46260 -0.15592 20 1PX -0.06769 -0.08127 0.09732 -0.18373 -0.01982 21 1PY -0.04200 0.00064 0.08560 -0.16077 -0.08155 22 1PZ -0.00739 -0.02128 -0.03071 0.16084 0.04603 23 8 S 1S 0.04864 -0.00908 -0.07797 0.48621 0.16517 24 1PX 0.00664 -0.04608 -0.00324 0.00177 -0.02102 25 1PY 0.02471 0.02008 -0.01872 0.05945 0.01558 26 1PZ 0.02891 -0.06765 0.04459 0.06963 -0.00786 27 1D 0 0.00809 -0.00215 0.00032 0.00772 0.00094 28 1D+1 0.00058 -0.00781 0.00486 0.00258 -0.00357 29 1D-1 -0.00381 -0.00578 0.00430 -0.00638 0.00474 30 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 31 1D-2 -0.00062 0.00759 -0.00102 -0.00608 0.00178 32 9 O 1S -0.05660 0.04159 0.08328 -0.46894 -0.14913 33 1PX -0.00089 -0.01636 -0.00749 0.04852 0.00606 34 1PY 0.00396 0.00395 -0.03591 0.22332 0.09513 35 1PZ 0.00642 -0.01892 0.01489 0.05225 0.00176 36 10 H 1S -0.11856 0.19703 -0.04711 0.08138 -0.18727 37 11 H 1S 0.15836 0.17144 -0.00708 -0.11082 0.18936 38 12 C 1S 0.11453 -0.15042 -0.23552 -0.10152 0.18764 39 1PX 0.15810 0.17222 0.10657 0.04916 -0.04388 40 1PY -0.10562 -0.14109 0.17714 0.00793 0.17909 41 1PZ -0.11525 -0.08500 -0.21662 -0.03613 -0.06272 42 13 C 1S -0.14365 -0.12557 -0.21661 -0.03477 -0.20506 43 1PX -0.04405 0.13563 -0.14331 -0.08781 0.13443 44 1PY 0.15778 -0.24447 -0.14882 -0.02409 -0.07254 45 1PZ -0.02108 0.00192 0.22550 0.04802 -0.10416 46 14 C 1S 0.37688 0.25395 0.17506 0.10575 -0.22435 47 1PX -0.01631 0.06089 0.11030 0.06741 -0.15780 48 1PY 0.00807 -0.06978 0.04447 -0.01533 0.12663 49 1PZ 0.01200 -0.02088 -0.14250 -0.05517 0.09113 50 15 H 1S 0.16069 0.17270 0.08386 0.07089 -0.19839 51 16 H 1S 0.16672 0.11898 0.18434 0.08560 -0.14789 52 17 C 1S -0.31330 0.32634 0.18664 -0.00416 0.24492 53 1PX 0.01842 0.05535 -0.03909 -0.02799 0.09299 54 1PY -0.03382 -0.06702 -0.13312 -0.01891 -0.20267 55 1PZ 0.00026 -0.01790 0.10704 0.02077 0.00347 56 18 H 1S -0.13801 0.15017 0.18449 0.01924 0.16158 57 19 H 1S -0.12192 0.20297 0.08705 -0.00998 0.20651 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58672 -0.54655 1 1 C 1S 0.02568 -0.00276 0.16625 -0.06207 0.01400 2 1PX -0.13836 0.17892 -0.06991 -0.10956 0.13507 3 1PY 0.20490 0.20087 0.15804 0.16883 -0.05290 4 1PZ 0.27304 -0.11685 0.09382 -0.12461 -0.11961 5 2 C 1S 0.02497 -0.03155 -0.19435 0.00671 0.01799 6 1PX -0.08869 0.18943 0.13275 -0.20746 0.09524 7 1PY -0.22093 -0.18536 0.05512 -0.16334 0.04544 8 1PZ 0.17321 -0.10033 -0.16713 -0.14019 0.00414 9 3 C 1S 0.01777 -0.08545 0.12923 -0.10519 -0.04558 10 1PX 0.14262 0.14211 -0.02173 -0.21247 -0.05813 11 1PY 0.10336 -0.26802 -0.00754 -0.15054 0.01232 12 1PZ -0.22028 0.05101 -0.25306 -0.11502 -0.01726 13 4 C 1S 0.05133 0.05354 -0.17599 0.04423 0.02461 14 1PX -0.00521 -0.04659 -0.10297 -0.22708 -0.02621 15 1PY 0.37516 -0.04611 -0.13170 0.11043 -0.09765 16 1PZ 0.05535 0.27901 0.07117 0.06445 0.05885 17 5 H 1S 0.18596 -0.13239 0.20922 -0.07828 -0.01421 18 6 H 1S 0.18974 -0.04801 -0.23820 0.07853 -0.03626 19 7 O 1S 0.02525 -0.02452 -0.01035 0.07325 0.25965 20 1PX -0.06845 -0.07716 0.18729 0.42659 0.11844 21 1PY -0.01286 -0.11994 0.01720 0.09770 0.35945 22 1PZ -0.11538 -0.05207 0.02296 0.17447 -0.32365 23 8 S 1S 0.03186 -0.05678 0.05921 0.02810 0.06490 24 1PX -0.06202 0.02468 0.03832 0.21757 -0.34979 25 1PY -0.01930 0.00621 -0.07846 -0.12511 -0.19325 26 1PZ -0.06147 -0.10200 0.04249 0.35093 0.04439 27 1D 0 0.01043 0.01007 -0.01309 -0.02746 -0.01871 28 1D+1 -0.00405 -0.01061 0.00633 0.01264 0.03871 29 1D-1 -0.00604 -0.00951 0.02105 0.01384 0.03300 30 1D+2 -0.00446 0.00744 0.00373 0.00857 -0.04227 31 1D-2 -0.00694 -0.00214 -0.00775 -0.01597 0.00763 32 9 O 1S -0.06901 0.03819 -0.11012 -0.05865 -0.29031 33 1PX -0.01208 0.00783 0.06289 0.18283 -0.17717 34 1PY 0.06421 -0.05239 0.11263 0.00561 0.49734 35 1PZ -0.01492 -0.06068 0.03374 0.25405 0.10878 36 10 H 1S 0.26499 0.00287 -0.17096 0.10625 -0.05223 37 11 H 1S 0.25637 -0.05649 0.20640 -0.00569 -0.12398 38 12 C 1S 0.10193 0.05182 -0.19240 0.06079 0.01380 39 1PX 0.10619 0.03509 -0.17834 -0.09604 0.11205 40 1PY -0.05231 0.28937 0.06665 -0.07534 -0.03548 41 1PZ -0.09403 -0.14280 0.02765 -0.15029 -0.02895 42 13 C 1S 0.10777 -0.00393 0.20181 -0.07765 -0.01246 43 1PX 0.01852 -0.20452 -0.02403 -0.15946 0.02566 44 1PY -0.13198 0.01923 -0.13033 0.00028 0.02387 45 1PZ 0.03494 0.23204 0.02466 -0.13320 0.08840 46 14 C 1S -0.08614 0.02135 0.04890 -0.00330 0.00371 47 1PX -0.19245 -0.01491 0.23061 -0.13395 -0.07499 48 1PY 0.13865 0.32320 -0.04143 -0.01132 0.03677 49 1PZ 0.12261 -0.13214 -0.27552 0.00278 0.09419 50 15 H 1S -0.17564 -0.20034 0.09356 -0.02902 -0.04084 51 16 H 1S -0.10106 0.17809 0.21320 -0.04767 -0.05553 52 17 C 1S -0.09740 0.04190 -0.04108 0.01148 0.00164 53 1PX -0.11124 -0.20699 -0.09417 -0.05517 -0.00448 54 1PY 0.23961 -0.05012 0.27957 -0.16014 0.00213 55 1PZ -0.00748 0.25406 -0.07178 -0.00953 0.07403 56 18 H 1S -0.10087 0.21093 -0.13442 0.07789 0.03605 57 19 H 1S -0.18188 -0.14751 -0.13376 0.03763 -0.02825 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.02834 -0.05016 0.02261 -0.04488 0.00276 2 1PX -0.03669 -0.09590 0.08074 0.02829 0.19230 3 1PY -0.04059 0.23748 -0.03077 -0.16053 0.22093 4 1PZ -0.16131 0.19208 -0.06373 -0.09635 -0.26354 5 2 C 1S -0.05824 -0.05730 -0.01959 0.07288 0.08065 6 1PX -0.11947 -0.20909 -0.10605 -0.10229 -0.06889 7 1PY 0.08149 -0.28571 0.00237 0.11474 -0.26490 8 1PZ -0.02406 0.24680 0.18121 0.05561 0.03933 9 3 C 1S -0.00236 0.05704 0.02045 -0.08678 0.06669 10 1PX -0.08820 -0.06083 -0.09753 0.02730 0.13650 11 1PY 0.07358 -0.24044 0.01334 -0.07867 -0.08487 12 1PZ 0.05963 0.35176 0.18179 0.02256 -0.23624 13 4 C 1S -0.00799 0.01972 0.05442 0.06014 0.00989 14 1PX -0.07398 0.08711 0.06306 -0.00191 -0.15046 15 1PY -0.23081 -0.14877 -0.26763 0.15231 -0.17530 16 1PZ -0.07599 -0.08058 -0.05561 0.03503 0.33397 17 5 H 1S -0.03019 -0.28481 -0.12011 -0.07546 0.18254 18 6 H 1S -0.03167 0.27621 0.10793 0.04783 0.19477 19 7 O 1S -0.03158 0.06175 -0.01903 0.03928 -0.03524 20 1PX -0.14936 -0.02167 0.22485 0.03974 -0.08644 21 1PY 0.22513 0.11545 -0.27634 -0.01790 -0.03497 22 1PZ 0.30945 0.03242 -0.14429 -0.08265 -0.03474 23 8 S 1S 0.08327 0.01491 -0.10241 -0.01644 0.02615 24 1PX -0.09760 -0.14718 0.24763 0.01292 -0.07339 25 1PY 0.22125 0.01622 -0.22176 -0.05158 0.07826 26 1PZ 0.22395 0.05491 -0.19152 0.01763 -0.04109 27 1D 0 -0.02788 -0.01571 0.01899 0.00639 0.01885 28 1D+1 0.00693 0.00166 -0.01650 -0.00017 0.00072 29 1D-1 -0.03852 -0.01423 0.04612 0.00328 -0.00692 30 1D+2 -0.01762 -0.01373 0.01089 -0.00043 0.02015 31 1D-2 0.04275 0.02791 -0.04997 -0.00844 0.00589 32 9 O 1S 0.15558 -0.02216 -0.11522 -0.02896 0.04483 33 1PX -0.18885 -0.15487 0.36811 0.03611 -0.13916 34 1PY -0.18116 0.07442 0.10688 0.03684 -0.07086 35 1PZ 0.18318 0.09336 -0.19423 0.02589 -0.06821 36 10 H 1S -0.16429 -0.09937 -0.16772 0.14527 -0.11330 37 11 H 1S -0.07439 0.19908 -0.06665 -0.14976 -0.14790 38 12 C 1S -0.02940 0.06387 -0.03985 -0.01767 -0.04792 39 1PX 0.20821 -0.15394 0.11835 -0.05726 -0.02200 40 1PY -0.04339 0.19293 -0.03209 0.09032 0.09054 41 1PZ -0.15740 0.16799 -0.14629 0.00048 -0.09801 42 13 C 1S 0.00138 -0.01612 -0.07046 0.02139 -0.04279 43 1PX 0.06586 0.09333 0.05945 0.11366 -0.08133 44 1PY -0.30187 -0.04396 -0.28491 -0.09302 -0.06074 45 1PZ 0.07364 -0.05240 0.04332 -0.08590 0.04562 46 14 C 1S 0.00735 0.00818 0.01622 -0.03557 -0.03444 47 1PX -0.16028 0.20433 -0.12067 0.06119 -0.01430 48 1PY 0.19011 -0.06478 -0.02417 0.41037 -0.23049 49 1PZ 0.08664 -0.11363 0.11227 -0.28400 0.08337 50 15 H 1S -0.16842 0.10084 -0.00895 -0.27114 0.15715 51 16 H 1S -0.01989 0.09430 -0.10274 0.31301 -0.16072 52 17 C 1S 0.00514 -0.01666 -0.00597 0.03883 -0.02538 53 1PX -0.13140 0.00140 -0.08926 0.27787 0.20254 54 1PY 0.29837 0.05370 0.22730 0.10758 0.02137 55 1PZ -0.01438 -0.01388 -0.04683 -0.35418 -0.26564 56 18 H 1S -0.08173 -0.02853 -0.08721 -0.28987 -0.22506 57 19 H 1S -0.17432 -0.02103 -0.11516 0.22607 0.19407 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01886 0.01848 -0.02198 -0.01486 -0.01092 2 1PX 0.12870 -0.08649 0.06723 0.07199 -0.16962 3 1PY 0.04815 0.24699 0.00821 0.03767 -0.07962 4 1PZ 0.11682 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8 S 1S 1.88224 24 1PX 0.81772 25 1PY 0.79139 26 1PZ 0.86870 27 1D 0 0.06628 28 1D+1 0.02984 29 1D-1 0.09131 30 1D+2 0.12343 31 1D-2 0.15912 32 9 O 1S 1.87499 33 1PX 1.59867 34 1PY 1.44910 35 1PZ 1.68965 36 10 H 1S 0.83327 37 11 H 1S 0.86340 38 12 C 1S 1.10025 39 1PX 0.97744 40 1PY 0.96960 41 1PZ 0.97454 42 13 C 1S 1.08381 43 1PX 0.94746 44 1PY 0.95042 45 1PZ 0.94873 46 14 C 1S 1.12365 47 1PX 1.02647 48 1PY 1.12476 49 1PZ 1.04502 50 15 H 1S 0.83887 51 16 H 1S 0.84340 52 17 C 1S 1.12163 53 1PX 1.09720 54 1PY 1.03472 55 1PZ 1.10446 56 18 H 1S 0.83898 57 19 H 1S 0.84105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005614 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345862 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877226 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339839 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856817 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832232 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.610806 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 4.830035 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.612412 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833274 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863398 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021831 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.930424 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319904 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843402 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.358019 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838983 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 O 0.000000 8 S 0.000000 9 O 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841048 Mulliken charges: 1 1 C -0.005614 2 C -0.345862 3 C 0.122774 4 C -0.339839 5 H 0.143183 6 H 0.167768 7 O -0.610806 8 S 1.169965 9 O -0.612412 10 H 0.166726 11 H 0.136602 12 C -0.021831 13 C 0.069576 14 C -0.319904 15 H 0.161127 16 H 0.156598 17 C -0.358019 18 H 0.161017 19 H 0.158952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130988 2 C -0.178094 3 C 0.265957 4 C -0.173113 7 O -0.610806 8 S 1.169965 9 O -0.612412 12 C -0.021831 13 C 0.069576 14 C -0.002178 17 C -0.038051 APT charges: 1 1 C 0.316118 2 C -0.604951 3 C 0.317546 4 C -0.749274 5 H 0.142612 6 H 0.180111 7 O -0.518583 8 S 1.197426 9 O -0.678120 10 H 0.217143 11 H 0.156102 12 C -0.021201 13 C 0.124573 14 C -0.384276 15 H 0.162704 16 H 0.211952 17 C -0.441896 18 H 0.213614 19 H 0.158404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472220 2 C -0.424840 3 C 0.460158 4 C -0.532131 7 O -0.518583 8 S 1.197426 9 O -0.678120 12 C -0.021201 13 C 0.124573 14 C -0.009621 17 C -0.069878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6162 Y= 1.0777 Z= 1.4837 Tot= 1.9346 N-N= 3.495554501950D+02 E-N=-6.274444229747D+02 KE=-3.453939076597D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168426 -0.927412 2 O -1.107211 -1.027351 3 O -1.071331 -0.931083 4 O -1.014348 -1.021959 5 O -0.990059 -1.003306 6 O -0.899027 -0.909162 7 O -0.848097 -0.862474 8 O -0.772123 -0.773496 9 O -0.748561 -0.638233 10 O -0.716579 -0.719260 11 O -0.633573 -0.629359 12 O -0.607323 -0.580559 13 O -0.601213 -0.604218 14 O -0.586720 -0.497830 15 O -0.546550 -0.405686 16 O -0.539334 -0.464928 17 O -0.525067 -0.511749 18 O -0.518669 -0.434612 19 O -0.510343 -0.528884 20 O -0.490990 -0.485133 21 O -0.471887 -0.380368 22 O -0.454006 -0.435109 23 O -0.443494 -0.394738 24 O -0.433309 -0.382239 25 O -0.426184 -0.355355 26 O -0.402677 -0.386127 27 O -0.369114 -0.361222 28 O -0.350111 -0.281340 29 O -0.307684 -0.336506 30 V -0.030758 -0.281963 31 V -0.015050 -0.177767 32 V 0.022345 -0.140891 33 V 0.028398 -0.244961 34 V 0.044700 -0.247367 35 V 0.084175 -0.212023 36 V 0.101589 -0.067990 37 V 0.133936 -0.221183 38 V 0.138738 -0.224534 39 V 0.152075 -0.239691 40 V 0.166333 -0.180802 41 V 0.173059 -0.214221 42 V 0.188414 -0.249070 43 V 0.195942 -0.212903 44 V 0.208032 -0.210125 45 V 0.209868 -0.233961 46 V 0.211692 -0.217181 47 V 0.214692 -0.225435 48 V 0.219741 -0.241863 49 V 0.222782 -0.243518 50 V 0.227007 -0.244671 51 V 0.228418 -0.232248 52 V 0.238946 -0.253143 53 V 0.275055 -0.067948 54 V 0.285038 -0.126672 55 V 0.290437 -0.107160 56 V 0.297722 -0.108777 57 V 0.326600 -0.045362 Total kinetic energy from orbitals=-3.453939076597D+01 Exact polarizability: 93.873 11.234 130.067 -19.070 -6.213 92.197 Approx polarizability: 69.778 17.952 123.270 -17.774 -5.498 75.214 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 --- -482.8854 -1.9123 -1.6032 -0.9652 0.0202 0.1887 Low frequencies --- 0.3299 53.3890 97.5845 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9160169 14.0290759 46.6209491 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 -- -482.8854 53.3890 97.5845 Red. masses -- 9.3156 4.0852 6.4750 Frc consts -- 1.2798 0.0069 0.0363 IR Inten -- 36.8309 0.2387 1.9952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 0.07 0.11 0.02 2 6 0.24 0.05 0.29 0.05 0.01 -0.01 0.02 0.11 0.07 3 6 0.45 0.19 0.24 -0.02 0.00 -0.06 -0.02 0.01 -0.03 4 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 0.05 0.06 -0.03 5 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 -0.03 -0.03 -0.06 6 1 0.11 -0.02 0.13 0.08 0.02 0.03 0.04 0.16 0.13 7 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 -0.10 0.09 0.08 8 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 0.03 -0.06 0.05 9 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 0.41 -0.12 -0.07 10 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 0.07 0.07 -0.07 11 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 0.13 0.16 0.03 12 6 0.02 0.04 0.02 0.07 0.04 0.02 -0.06 0.00 0.00 13 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 -0.11 0.02 -0.01 14 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 -0.07 -0.05 0.02 15 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 -0.10 -0.06 0.04 16 1 0.03 -0.01 0.03 0.32 0.17 0.25 -0.04 -0.07 0.01 17 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 -0.32 -0.06 -0.14 18 1 0.01 0.01 0.00 -0.21 -0.12 -0.28 -0.38 -0.05 -0.17 19 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 -0.45 -0.15 -0.24 4 5 6 A A A Frequencies -- 146.6770 181.2476 222.2437 Red. masses -- 6.8141 10.3113 5.5509 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2124 0.3192 14.8902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 0.04 0.12 0.16 0.09 0.03 -0.02 0.09 2 6 -0.06 0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 3 6 0.04 0.09 0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 4 6 -0.08 0.05 0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 5 1 0.12 0.16 0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 6 1 -0.07 -0.03 -0.04 0.18 0.20 0.24 0.30 -0.02 0.34 7 8 0.25 -0.14 -0.13 0.14 -0.14 0.12 0.04 0.02 -0.16 8 16 0.14 -0.01 -0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 9 8 0.00 -0.03 0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 10 1 -0.10 0.04 0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 11 1 -0.18 -0.04 0.03 0.20 0.18 0.12 0.07 0.00 0.10 12 6 -0.01 0.07 0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 13 6 -0.04 0.04 -0.01 0.02 0.10 0.08 0.06 -0.05 0.12 14 6 -0.20 0.00 -0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 15 1 -0.32 -0.06 -0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 16 1 -0.24 0.01 -0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 17 6 -0.14 -0.02 -0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 18 1 -0.21 -0.07 -0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 19 1 -0.16 -0.01 -0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 7 8 9 A A A Frequencies -- 252.7814 296.5070 327.8614 Red. masses -- 4.6276 11.4261 3.0712 Frc consts -- 0.1742 0.5919 0.1945 IR Inten -- 13.9304 40.6072 16.2993 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 2 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 3 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 4 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 5 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 6 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.00 -0.03 -0.04 7 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 8 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 9 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 10 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 11 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 12 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 13 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 14 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 15 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 16 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 17 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 18 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 19 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.27 0.37 10 11 12 A A A Frequencies -- 334.9733 401.4427 427.4734 Red. masses -- 7.2736 2.5836 3.0198 Frc consts -- 0.4809 0.2453 0.3251 IR Inten -- 72.0571 0.0323 2.6841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 2 6 0.15 0.03 0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 3 6 -0.01 -0.09 0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 4 6 0.01 0.02 -0.03 0.16 0.02 0.00 0.05 0.01 0.03 5 1 0.01 -0.11 -0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 6 1 0.15 0.05 0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 7 8 0.16 0.08 0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 8 16 -0.21 -0.01 -0.19 0.02 0.00 0.02 0.00 -0.01 0.00 9 8 0.01 -0.08 0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 10 1 0.00 0.02 -0.12 0.40 0.03 0.05 0.10 0.02 0.05 11 1 -0.19 0.05 -0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 12 6 0.15 -0.04 0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 13 6 0.16 0.00 0.11 -0.06 -0.07 0.11 0.17 0.04 0.16 14 6 0.03 0.11 -0.16 -0.06 0.13 0.02 -0.06 -0.02 -0.01 15 1 0.21 0.19 -0.31 0.15 0.21 -0.11 0.09 0.05 0.14 16 1 -0.26 0.23 -0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 17 6 -0.08 -0.08 0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 18 1 -0.24 -0.02 0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 19 1 -0.17 -0.21 0.08 0.07 0.10 -0.30 0.17 0.05 0.12 13 14 15 A A A Frequencies -- 455.3390 490.9805 550.0975 Red. masses -- 2.7444 3.6161 3.3706 Frc consts -- 0.3353 0.5136 0.6010 IR Inten -- 7.1848 3.2513 3.2716 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 2 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 3 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 4 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 5 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 6 1 -0.08 0.10 -0.02 0.16 -0.03 -0.06 0.02 0.13 -0.17 7 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 8 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 9 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 10 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 11 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 12 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 13 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 14 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 15 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 16 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 17 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 18 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 19 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.30 16 17 18 A A A Frequencies -- 596.8253 603.7587 720.9669 Red. masses -- 1.1845 1.4060 3.5498 Frc consts -- 0.2486 0.3020 1.0871 IR Inten -- 5.4601 5.3266 5.5905 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 -0.01 0.05 0.03 -0.02 -0.02 -0.07 2 6 -0.06 -0.02 -0.04 0.03 0.05 -0.03 0.02 -0.03 0.07 3 6 0.05 0.02 0.00 0.02 0.00 0.07 -0.07 -0.03 0.02 4 6 -0.02 -0.02 -0.02 -0.04 0.05 0.02 0.04 0.05 0.02 5 1 0.08 0.02 0.01 0.13 0.04 0.13 -0.32 -0.15 -0.14 6 1 -0.15 -0.03 -0.12 0.08 0.05 0.02 0.27 0.03 0.31 7 8 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.13 -0.02 -0.04 -0.03 0.05 -0.02 0.10 0.05 0.05 11 1 0.11 -0.02 0.05 0.01 0.00 0.07 -0.06 -0.02 -0.09 12 6 0.00 0.01 0.01 -0.05 -0.06 -0.07 0.24 0.09 0.20 13 6 0.02 0.02 0.04 -0.04 -0.05 -0.06 -0.22 -0.08 -0.20 14 6 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 -0.03 15 1 0.20 0.12 0.20 0.48 0.21 0.43 0.06 0.00 0.00 16 1 -0.24 -0.09 -0.20 -0.37 -0.21 -0.38 -0.30 -0.16 -0.31 17 6 -0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 0.01 18 1 0.39 0.18 0.36 -0.12 -0.09 -0.13 0.30 0.17 0.30 19 1 -0.43 -0.19 -0.42 0.21 0.07 0.19 -0.03 0.02 -0.03 19 20 21 A A A Frequencies -- 779.3253 823.6136 840.7437 Red. masses -- 1.4030 5.1093 2.8440 Frc consts -- 0.5021 2.0420 1.1844 IR Inten -- 112.3125 0.7720 1.6226 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 2 6 0.00 0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 3 6 -0.03 0.00 0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 4 6 0.06 0.01 0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 5 1 -0.49 -0.12 -0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 6 1 -0.37 -0.02 -0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 7 8 -0.02 -0.07 0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 8 16 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 9 8 0.02 0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 10 1 -0.44 -0.01 -0.22 -0.25 0.26 0.07 0.30 0.07 0.31 11 1 -0.35 0.04 -0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 12 6 -0.01 0.00 -0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 13 6 -0.01 -0.02 -0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 14 6 0.00 0.00 -0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 15 1 0.03 0.01 0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 16 1 0.01 -0.02 -0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 17 6 0.00 -0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 18 1 0.00 -0.02 -0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 19 1 0.05 0.02 0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 22 23 24 A A A Frequencies -- 856.1415 916.8224 947.1541 Red. masses -- 2.6343 1.4187 1.5576 Frc consts -- 1.1377 0.7026 0.8233 IR Inten -- 6.6338 2.7786 7.9031 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.04 -0.07 0.02 -0.03 -0.02 0.00 0.04 2 6 -0.03 0.00 0.05 -0.07 0.01 -0.06 0.03 0.02 -0.05 3 6 0.02 0.06 -0.04 0.03 0.00 0.01 0.03 0.12 -0.07 4 6 0.09 -0.02 0.07 0.08 -0.04 0.05 -0.02 -0.01 0.02 5 1 0.06 0.17 0.04 -0.26 -0.03 -0.10 -0.29 0.09 -0.18 6 1 -0.03 0.06 0.10 0.56 0.07 0.48 0.18 -0.02 0.04 7 8 0.10 0.14 -0.13 -0.02 -0.03 0.02 0.01 0.01 0.00 8 16 -0.05 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 9 8 -0.04 -0.14 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 10 1 -0.68 -0.04 -0.28 -0.35 -0.05 -0.21 -0.06 -0.01 0.19 11 1 -0.38 0.10 -0.27 0.28 0.01 0.21 -0.06 -0.08 0.06 12 6 0.01 0.03 -0.04 -0.02 0.01 -0.02 0.00 -0.04 0.00 13 6 -0.03 -0.04 0.03 0.03 0.00 0.03 0.00 0.00 0.01 14 6 0.03 0.01 -0.03 -0.01 0.03 -0.01 0.01 -0.13 0.06 15 1 -0.02 -0.01 0.08 -0.09 0.00 0.12 0.42 0.06 -0.45 16 1 0.09 -0.11 -0.08 0.09 -0.07 -0.01 -0.35 0.39 0.17 17 6 0.00 -0.05 0.03 0.01 -0.02 0.01 -0.02 0.00 0.03 18 1 0.06 -0.15 -0.02 0.01 -0.07 -0.02 0.08 -0.14 -0.03 19 1 0.05 0.04 -0.01 -0.05 -0.03 -0.06 0.01 0.14 -0.09 25 26 27 A A A Frequencies -- 949.9031 980.5480 989.4122 Red. masses -- 1.5537 1.5749 1.5623 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4853 2.6498 47.8630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.01 0.12 0.00 0.07 -0.05 0.00 -0.05 2 6 -0.08 -0.01 0.10 -0.11 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 0.03 0.00 -0.04 0.02 -0.03 -0.12 0.01 -0.06 4 6 0.02 0.03 0.00 -0.03 0.00 -0.01 0.10 0.01 0.05 5 1 -0.16 -0.02 -0.09 0.31 0.15 0.18 0.63 0.27 0.35 6 1 -0.19 0.03 0.02 0.31 0.12 0.39 -0.16 -0.01 -0.14 7 8 0.01 0.02 -0.01 -0.04 -0.04 0.03 -0.04 -0.04 0.02 8 16 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 9 8 0.00 -0.02 0.00 0.01 0.05 0.01 0.01 0.05 0.00 10 1 -0.06 0.03 -0.04 0.05 0.00 0.08 -0.39 -0.01 -0.15 11 1 0.23 0.15 0.10 -0.53 0.09 -0.40 0.24 -0.01 0.14 12 6 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.03 0.01 0.01 13 6 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 14 6 0.01 -0.05 0.01 0.02 -0.02 0.00 0.02 -0.04 0.02 15 1 0.15 0.02 -0.13 0.03 -0.02 -0.11 0.07 -0.02 -0.20 16 1 -0.10 0.12 0.06 -0.03 0.03 0.00 -0.11 0.08 0.01 17 6 0.11 -0.03 -0.10 0.04 -0.01 -0.02 -0.01 -0.01 0.00 18 1 -0.30 0.45 0.08 -0.11 0.11 -0.01 0.07 -0.02 0.03 19 1 -0.05 -0.56 0.33 -0.07 -0.21 0.04 0.03 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5592 1039.6115 1138.5985 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1736 IR Inten -- 34.0349 102.9346 7.8923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.04 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 5 1 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 -0.33 0.47 0.25 6 1 0.06 0.01 0.06 -0.03 -0.01 -0.03 -0.27 0.59 0.16 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 10 1 0.02 0.00 0.01 0.01 0.00 -0.01 -0.08 -0.12 0.23 11 1 -0.03 0.01 -0.02 0.02 0.00 0.01 0.11 0.05 -0.10 12 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 0.01 0.02 -0.01 13 6 0.04 0.02 0.04 -0.01 0.00 -0.01 -0.03 0.00 0.04 14 6 0.04 0.02 0.04 0.11 0.06 0.11 0.00 0.00 0.00 15 1 -0.16 -0.08 -0.14 -0.45 -0.22 -0.42 0.00 0.00 0.01 16 1 -0.14 -0.08 -0.14 -0.44 -0.23 -0.43 -0.02 0.03 0.01 17 6 -0.11 -0.05 -0.11 0.04 0.02 0.04 0.01 0.01 -0.02 18 1 0.44 0.22 0.43 -0.16 -0.07 -0.15 -0.06 0.09 0.01 19 1 0.45 0.20 0.43 -0.15 -0.07 -0.15 0.00 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.1794 1168.0953 1182.6575 Red. masses -- 1.4807 9.6108 1.0943 Frc consts -- 1.1461 7.7262 0.9018 IR Inten -- 31.9733 180.9757 7.8429 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 2 6 -0.05 -0.04 0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 3 6 -0.02 -0.04 0.08 -0.09 0.00 -0.02 -0.01 0.00 0.03 4 6 0.00 -0.02 -0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 5 1 -0.20 0.34 0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 6 1 0.07 -0.23 -0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 7 8 0.00 -0.01 0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 8 16 0.01 0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 9 8 -0.01 -0.04 -0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 10 1 0.28 0.01 -0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 11 1 0.14 0.44 -0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 12 6 0.00 0.09 -0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 13 6 0.06 0.00 -0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 14 6 -0.02 -0.04 0.04 0.01 0.01 -0.02 0.00 0.01 0.00 15 1 0.07 0.02 -0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 16 1 -0.15 0.16 0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 17 6 -0.03 -0.03 0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 18 1 0.11 -0.18 -0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 19 1 0.01 0.08 -0.05 0.03 0.00 0.03 0.01 0.04 -0.03 34 35 36 A A A Frequencies -- 1243.9181 1305.8576 1328.8549 Red. masses -- 1.3949 1.3364 1.2511 Frc consts -- 1.2717 1.3427 1.3016 IR Inten -- 0.6704 15.7649 19.1266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.02 0.04 -0.02 0.02 -0.01 -0.03 2 6 -0.03 -0.01 0.02 -0.05 0.05 0.05 0.02 0.03 -0.02 3 6 -0.01 -0.02 0.04 0.02 -0.09 0.00 -0.01 -0.01 0.04 4 6 0.00 -0.02 0.01 0.02 0.01 -0.05 -0.01 -0.04 0.01 5 1 0.25 -0.55 -0.21 -0.07 0.14 0.10 0.06 -0.16 -0.04 6 1 -0.30 0.56 0.27 0.05 -0.17 -0.06 0.09 -0.11 -0.08 7 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.02 -0.02 -0.19 -0.01 0.40 0.02 -0.03 -0.02 11 1 -0.02 -0.04 0.02 -0.13 -0.39 0.15 0.02 -0.01 -0.03 12 6 -0.01 0.11 -0.06 0.02 0.05 -0.04 -0.02 0.08 -0.02 13 6 0.08 0.00 -0.08 0.03 0.02 -0.04 -0.06 0.03 0.05 14 6 -0.01 -0.03 0.03 0.00 -0.01 0.00 -0.02 0.00 0.02 15 1 0.07 0.02 -0.08 -0.19 -0.07 0.23 0.32 0.12 -0.40 16 1 -0.11 0.11 0.05 -0.24 0.30 0.09 0.25 -0.34 -0.09 17 6 -0.02 -0.02 0.03 -0.01 0.00 0.01 0.00 0.03 -0.02 18 1 0.08 -0.13 -0.02 0.24 -0.31 -0.09 0.25 -0.32 -0.11 19 1 0.01 0.08 -0.06 -0.06 -0.26 0.19 -0.10 -0.41 0.31 37 38 39 A A A Frequencies -- 1344.5185 1371.1096 1433.9642 Red. masses -- 1.3759 2.4252 4.2638 Frc consts -- 1.4654 2.6863 5.1656 IR Inten -- 4.7703 26.3709 10.1220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 0.02 0.00 -0.04 0.11 -0.02 -0.19 2 6 0.05 -0.03 -0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 3 6 -0.02 0.08 -0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 4 6 -0.02 0.00 0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 5 1 0.08 -0.13 -0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 6 1 -0.05 0.13 0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.13 0.02 -0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 11 1 0.09 0.26 -0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 12 6 0.03 -0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 13 6 -0.05 0.03 0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 14 6 0.04 -0.01 -0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 15 1 -0.29 -0.12 0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 16 1 -0.23 0.33 0.07 -0.26 0.36 0.07 0.00 0.01 0.00 17 6 -0.01 0.05 -0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 18 1 0.23 -0.27 -0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 19 1 -0.10 -0.34 0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 40 41 42 A A A Frequencies -- 1491.2008 1600.4372 1761.1763 Red. masses -- 9.7075 8.6319 9.9171 Frc consts -- 12.7183 13.0267 18.1235 IR Inten -- 233.3976 50.8709 3.2630 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 -0.25 0.02 0.46 0.01 0.00 -0.02 0.01 2 6 0.00 -0.22 0.10 0.05 -0.43 -0.05 0.04 -0.05 -0.03 3 6 0.21 -0.11 -0.22 -0.16 0.22 0.26 -0.01 -0.01 0.01 4 6 -0.26 -0.06 0.51 0.13 -0.21 -0.28 0.01 0.00 -0.02 5 1 0.09 -0.15 -0.24 0.01 -0.16 0.07 -0.04 0.02 0.04 6 1 -0.07 -0.28 -0.12 -0.13 -0.02 0.12 -0.06 0.12 0.03 7 8 -0.09 -0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 8 16 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 0.00 -0.07 -0.13 -0.15 0.28 -0.01 -0.01 0.00 11 1 -0.06 0.01 -0.09 -0.18 -0.20 0.21 0.00 0.00 -0.03 12 6 -0.03 0.01 0.01 -0.01 -0.03 0.02 -0.17 0.01 0.17 13 6 0.02 0.02 -0.07 -0.02 -0.01 0.03 -0.15 0.63 -0.15 14 6 -0.02 0.02 0.02 0.04 -0.02 -0.03 0.12 -0.05 -0.10 15 1 0.02 0.03 -0.03 0.01 -0.04 0.03 0.03 -0.08 0.01 16 1 0.00 -0.03 -0.01 0.00 0.02 -0.02 0.06 0.02 -0.07 17 6 -0.01 -0.01 0.02 -0.02 0.06 -0.01 0.13 -0.49 0.11 18 1 0.01 -0.05 -0.01 0.03 0.00 -0.03 -0.11 -0.15 0.19 19 1 0.01 0.07 -0.01 -0.05 0.00 0.04 0.19 -0.14 -0.14 43 44 45 A A A Frequencies -- 1767.6600 2723.0458 2728.1439 Red. masses -- 9.8022 1.0946 1.0950 Frc consts -- 18.0456 4.7818 4.8015 IR Inten -- 3.6648 37.0506 40.8871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 6 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 0.06 0.07 -0.08 7 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.03 12 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 -0.01 0.00 15 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 -0.03 0.07 0.00 16 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 0.03 0.04 -0.05 17 6 0.05 -0.17 0.03 -0.01 0.00 0.01 0.06 0.00 -0.06 18 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 -0.26 -0.40 0.47 19 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 -0.50 0.40 0.33 46 47 48 A A A Frequencies -- 2736.1351 2743.3593 2753.0502 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7934 IR Inten -- 96.1405 23.7528 127.2389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 2 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 3 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 5 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 6 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 11 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 16 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 49 50 51 A A A Frequencies -- 2771.0448 2779.5156 2788.2686 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3580 220.5198 122.7403 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.04 0.07 -0.11 0.01 0.02 -0.04 -0.01 -0.02 0.03 6 1 -0.05 -0.06 0.07 0.00 0.00 0.00 0.03 0.04 -0.05 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 0.94 0.03 -0.01 0.13 0.00 0.00 -0.08 0.00 11 1 -0.10 0.10 0.16 -0.01 0.01 0.01 0.02 -0.02 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 -0.04 0.02 0.04 0.02 -0.01 -0.02 15 1 -0.04 0.11 -0.01 0.23 -0.54 0.04 -0.12 0.28 -0.02 16 1 -0.05 -0.07 0.09 0.28 0.35 -0.47 -0.14 -0.18 0.24 17 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.01 -0.05 0.01 18 1 0.01 0.01 -0.01 0.15 0.18 -0.24 0.28 0.35 -0.47 19 1 -0.02 0.02 0.01 -0.22 0.16 0.16 -0.42 0.30 0.30 ------------------- - 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 8 and mass 15.99491 Atom 8 has atomic number 16 and mass 31.97207 Atom 9 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 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 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.008441638.304041927.30197 X 0.99028 -0.11565 -0.07722 Y 0.11413 0.99318 -0.02374 Z 0.07944 0.01469 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29557 1.10159 0.93641 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.8 (Joules/Mol) 82.37017 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.40 211.04 260.77 319.76 (Kelvin) 363.70 426.61 471.72 481.95 577.59 615.04 655.13 706.41 791.47 858.70 868.67 1037.31 1121.27 1184.99 1209.64 1231.80 1319.10 1362.74 1366.70 1410.79 1423.54 1479.87 1495.77 1638.19 1649.09 1680.63 1701.58 1789.72 1878.84 1911.92 1934.46 1972.72 2063.15 2145.50 2302.67 2533.94 2543.27 3917.85 3925.19 3936.68 3947.08 3961.02 3986.91 3999.10 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151055 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.437 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115955D-43 -43.935711 -101.165712 Total V=0 0.276677D+17 16.441973 37.859043 Vib (Bot) 0.180418D-57 -57.743720 -132.959829 Vib (Bot) 1 0.387070D+01 0.587790 1.353436 Vib (Bot) 2 0.210405D+01 0.323056 0.743863 Vib (Bot) 3 0.138373D+01 0.141052 0.324783 Vib (Bot) 4 0.110768D+01 0.044414 0.102267 Vib (Bot) 5 0.889190D+00 -0.051005 -0.117444 Vib (Bot) 6 0.771075D+00 -0.112904 -0.259970 Vib (Bot) 7 0.642646D+00 -0.192028 -0.442161 Vib (Bot) 8 0.570642D+00 -0.243636 -0.560994 Vib (Bot) 9 0.556080D+00 -0.254863 -0.586844 Vib (Bot) 10 0.443520D+00 -0.353086 -0.813012 Vib (Bot) 11 0.408404D+00 -0.388910 -0.895499 Vib (Bot) 12 0.374978D+00 -0.425994 -0.980888 Vib (Bot) 13 0.337415D+00 -0.471836 -1.086442 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254373 Vib (Bot) 15 0.251007D+00 -0.600315 -1.382276 Vib (Bot) 16 0.246360D+00 -0.608429 -1.400960 Vib (V=0) 0.430491D+03 2.633964 6.064926 Vib (V=0) 1 0.440286D+01 0.643735 1.482255 Vib (V=0) 2 0.266264D+01 0.425313 0.979319 Vib (V=0) 3 0.197130D+01 0.294752 0.678691 Vib (V=0) 4 0.171530D+01 0.234340 0.539588 Vib (V=0) 5 0.152013D+01 0.181880 0.418794 Vib (V=0) 6 0.141900D+01 0.151982 0.349951 Vib (V=0) 7 0.131424D+01 0.118676 0.273262 Vib (V=0) 8 0.125870D+01 0.099924 0.230083 Vib (V=0) 9 0.124781D+01 0.096150 0.221393 Vib (V=0) 10 0.116836D+01 0.067578 0.155604 Vib (V=0) 11 0.114560D+01 0.059031 0.135925 Vib (V=0) 12 0.112499D+01 0.051147 0.117771 Vib (V=0) 13 0.110320D+01 0.042654 0.098214 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025088 0.057767 Vib (V=0) 16 0.105740D+01 0.024239 0.055812 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750750D+06 5.875495 13.528828 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000381 -0.000048941 -0.000015608 2 6 0.000010222 0.000042511 -0.000004491 3 6 -0.000014325 0.000015201 -0.000018199 4 6 0.000043724 -0.000003635 0.000018554 5 1 -0.000009513 -0.000001611 0.000001723 6 1 -0.000004460 0.000001097 0.000009683 7 8 -0.000025452 -0.000033727 -0.000018731 8 16 0.000019198 0.000015686 0.000025444 9 8 -0.000001480 0.000004139 0.000002702 10 1 -0.000004582 -0.000000789 0.000003843 11 1 -0.000004026 -0.000000510 0.000002428 12 6 0.000001008 0.000004544 -0.000002523 13 6 -0.000013628 0.000004549 -0.000002264 14 6 0.000001011 0.000001249 0.000000872 15 1 0.000000607 0.000000160 -0.000000899 16 1 0.000000157 -0.000000043 -0.000000139 17 6 0.000001417 -0.000000298 -0.000001624 18 1 -0.000000045 -0.000000021 0.000000012 19 1 0.000000548 0.000000438 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048941 RMS 0.000014236 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 --- -0.11664 0.00046 0.00315 0.00664 0.00868 Eigenvalues --- 0.01002 0.01111 0.01154 0.01433 0.01549 Eigenvalues --- 0.01820 0.02514 0.02958 0.04216 0.05046 Eigenvalues --- 0.05257 0.05348 0.06289 0.06720 0.07230 Eigenvalues --- 0.07931 0.08232 0.08663 0.10057 0.10485 Eigenvalues --- 0.10682 0.13178 0.13821 0.15546 0.18328 Eigenvalues --- 0.19509 0.20875 0.24037 0.28952 0.33018 Eigenvalues --- 0.34240 0.43649 0.48041 0.51608 0.59671 Eigenvalues --- 0.60209 0.62434 0.62780 0.76063 0.82872 Eigenvalues --- 0.97777 1.02751 1.18676 1.20152 1.45318 Eigenvalues --- 1.46742 Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector: X7 X3 Z2 Z8 X2 1 0.49570 -0.48083 0.30781 -0.28165 -0.26434 Z3 Z7 Y3 X8 Y7 1 0.26245 -0.21660 -0.20318 0.16650 0.16066 Angle between quadratic step and forces= 74.22 degrees. Linear search not attempted -- first point. TrRot= -0.000036 -0.000019 -0.000007 0.000002 0.000011 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.40859 0.00000 0.00000 0.00040 0.00041 0.40900 Y1 -2.42419 -0.00005 0.00000 -0.00009 -0.00011 -2.42430 Z1 2.99655 -0.00002 0.00000 -0.00014 -0.00015 2.99640 X2 0.51065 0.00001 0.00000 0.00010 0.00010 0.51074 Y2 0.18391 0.00004 0.00000 0.00010 0.00008 0.18399 Z2 2.75256 0.00000 0.00000 -0.00004 -0.00005 2.75251 X3 -1.70903 -0.00001 0.00000 -0.00003 -0.00007 -1.70910 Y3 -2.62894 0.00002 0.00000 0.00003 0.00001 -2.62893 Z3 -1.01307 -0.00002 0.00000 0.00008 0.00009 -1.01297 X4 -0.74788 0.00004 0.00000 0.00048 0.00047 -0.74741 Y4 -3.88441 0.00000 0.00000 -0.00005 -0.00007 -3.88448 Z4 1.09123 0.00002 0.00000 0.00000 0.00000 1.09124 X5 -2.26111 -0.00001 0.00000 -0.00086 -0.00091 -2.26202 Y5 -3.66701 0.00000 0.00000 -0.00020 -0.00023 -3.66724 Z5 -2.70827 0.00000 0.00000 0.00048 0.00050 -2.70778 X6 1.55226 0.00000 0.00000 -0.00037 -0.00036 1.55189 Y6 1.32057 0.00000 0.00000 0.00004 0.00003 1.32060 Z6 4.11976 0.00001 0.00000 0.00040 0.00037 4.12013 X7 1.50106 -0.00003 0.00000 -0.00044 -0.00049 1.50057 Y7 -1.54121 -0.00003 0.00000 -0.00030 -0.00032 -1.54153 Z7 -2.29574 -0.00002 0.00000 0.00001 -0.00001 -2.29575 X8 3.06141 0.00002 0.00000 -0.00024 -0.00028 3.06112 Y8 0.23074 0.00002 0.00000 -0.00014 -0.00015 0.23059 Z8 -0.82678 0.00003 0.00000 0.00012 0.00008 -0.82670 X9 3.56112 0.00000 0.00000 -0.00051 -0.00056 3.56055 Y9 2.85369 0.00000 0.00000 -0.00006 -0.00006 2.85363 Z9 -1.19445 0.00000 0.00000 -0.00003 -0.00008 -1.19453 X10 -0.62848 0.00000 0.00000 0.00043 0.00043 -0.62806 Y10 -5.92975 0.00000 0.00000 -0.00005 -0.00007 -5.92982 Z10 1.13512 0.00000 0.00000 -0.00006 -0.00006 1.13506 X11 1.40987 0.00000 0.00000 0.00050 0.00053 1.41039 Y11 -3.37131 0.00000 0.00000 0.00004 0.00003 -3.37128 Z11 4.52838 0.00000 0.00000 -0.00012 -0.00015 4.52823 X12 -2.68297 0.00000 0.00000 -0.00001 -0.00005 -2.68302 Y12 -0.00617 0.00000 0.00000 0.00004 0.00001 -0.00615 Z12 -0.73707 0.00000 0.00000 0.00007 0.00009 -0.73697 X13 -1.46561 -0.00001 0.00000 -0.00012 -0.00015 -1.46575 Y13 1.51354 0.00000 0.00000 0.00000 -0.00003 1.51351 Z13 1.28890 0.00000 0.00000 0.00015 0.00016 1.28906 X14 -4.54557 0.00000 0.00000 0.00038 0.00032 -4.54525 Y14 0.84499 0.00000 0.00000 0.00026 0.00023 0.84522 Z14 -2.22645 0.00000 0.00000 -0.00030 -0.00025 -2.22670 X15 -5.33808 0.00000 0.00000 0.00070 0.00063 -5.33745 Y15 2.72290 0.00000 0.00000 0.00042 0.00038 2.72328 Z15 -2.07576 0.00000 0.00000 -0.00056 -0.00051 -2.07627 X16 -5.40773 0.00000 0.00000 0.00046 0.00039 -5.40734 Y16 -0.27155 0.00000 0.00000 0.00033 0.00030 -0.27125 Z16 -3.70297 0.00000 0.00000 -0.00040 -0.00035 -3.70331 X17 -2.10787 0.00000 0.00000 -0.00011 -0.00014 -2.10801 Y17 3.90964 0.00000 0.00000 0.00001 -0.00002 3.90963 Z17 1.81000 0.00000 0.00000 0.00010 0.00012 1.81012 X18 -1.21942 0.00000 0.00000 -0.00012 -0.00013 -1.21955 Y18 5.01367 0.00000 0.00000 0.00002 0.00000 5.01367 Z18 3.27879 0.00000 0.00000 0.00010 0.00010 3.27890 X19 -3.54916 0.00000 0.00000 -0.00007 -0.00011 -3.54927 Y19 4.94045 0.00000 0.00000 0.00001 -0.00002 4.94044 Z19 0.79889 0.00000 0.00000 0.00005 0.00008 0.79898 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-4.344477D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RPM6|ZDO|C8H8O2S1|DY815|26-Feb-201 8|0||# freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Title Card Required||0,1|C,0.216217,-1.282825,1.585708|C,0.27022 3,0.09732,1.456592|C,-0.90438,-1.391174,-0.536092|C,-0.395763,-2.05554 ,0.577455|H,-1.19653,-1.940497,-1.433157|H,0.821418,0.698814,2.180084| O,0.794328,-0.815575,-1.214852|S,1.620028,0.122103,-0.437513|O,1.88446 2,1.51011,-0.632075|H,-0.332578,-3.137886,0.600682|H,0.746071,-1.78401 9,2.396314|C,-1.419764,-0.003264,-0.39004|C,-0.775566,0.800929,0.68205 9|C,-2.40541,0.44715,-1.178185|H,-2.824792,1.440898,-1.098445|H,-2.861 646,-0.143697,-1.959525|C,-1.115437,2.068895,0.957813|H,-0.645289,2.65 3122,1.735062|H,-1.878132,2.614375,0.422756||Version=EM64W-G09RevD.01| State=1-A|HF=0.0095354|RMSD=3.235e-009|RMSF=1.424e-005|ZeroPoint=0.131 2652|Thermal=0.1415192|Dipole=-0.2424318,-0.4240174,0.5837481|DipoleDe 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000087,-0.00000061,-0.00000016,0.00000090,-0.00000016,0.00000004,0.000 00014,-0.00000142,0.00000030,0.00000162,0.00000005,0.00000002,-0.00000 001,-0.00000055,-0.00000044,0.00000078|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 23:46:45 2018.