Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7712. 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 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 3\ cheletropic-pro1(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 -0.69875 0.7097 0.00004 C -0.69863 -0.70952 -0.00007 C -1.9035 -1.40902 -0.00023 C -3.11226 -0.69804 -0.0001 C -3.1124 0.69774 0.00023 C -1.90377 1.40895 0.00027 H -1.90877 -2.49742 -0.00051 H -4.05572 -1.24275 -0.00021 H -4.05597 1.24226 0.00044 H -1.90924 2.49735 0.00043 C 0.64735 1.34962 -0.0005 H 0.7809 2.01809 -0.87654 H 0.78152 2.02014 0.87369 C 0.64765 -1.34921 0.00031 H 0.78104 -2.01852 0.87576 H 0.78155 -2.01924 -0.87446 S 1.80748 -0.00008 0.00017 O 2.54301 -0.00015 -1.24551 O 2.54333 0.00017 1.24538 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 -0.698746 0.709700 0.000041 2 6 0 -0.698629 -0.709517 -0.000072 3 6 0 -1.903496 -1.409016 -0.000234 4 6 0 -3.112263 -0.698044 -0.000095 5 6 0 -3.112397 0.697740 0.000228 6 6 0 -1.903770 1.408949 0.000274 7 1 0 -1.908769 -2.497421 -0.000505 8 1 0 -4.055723 -1.242750 -0.000209 9 1 0 -4.055967 1.242259 0.000440 10 1 0 -1.909241 2.497353 0.000427 11 6 0 0.647349 1.349615 -0.000495 12 1 0 0.780901 2.018087 -0.876535 13 1 0 0.781515 2.020144 0.873685 14 6 0 0.647650 -1.349212 0.000311 15 1 0 0.781039 -2.018524 0.875756 16 1 0 0.781551 -2.019235 -0.874459 17 16 0 1.807484 -0.000084 0.000166 18 8 0 2.543011 -0.000152 -1.245510 19 8 0 2.543333 0.000170 1.245383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419217 0.000000 3 C 2.437290 1.393199 0.000000 4 C 2.794066 2.413661 1.402355 0.000000 5 C 2.413681 2.794038 2.428963 1.395784 0.000000 6 C 1.393209 2.437266 2.817965 2.428966 1.402354 7 H 3.427795 2.158944 1.088418 2.164753 3.414348 8 H 3.883472 3.399179 2.158640 1.089413 2.157630 9 H 3.399199 3.883445 3.415024 2.157627 1.089415 10 H 2.158935 3.427768 3.906373 3.414356 2.164761 11 C 1.490457 2.460017 3.757240 4.281073 3.815840 12 H 2.160930 3.224441 4.440600 4.827239 4.203546 13 H 2.161409 3.225729 4.442089 4.828410 4.204073 14 C 2.460061 1.490529 2.551847 3.815883 4.281117 15 H 3.224879 2.161016 2.888873 4.203401 4.827368 16 H 3.225386 2.161214 2.888964 4.203789 4.828029 17 S 2.604800 2.604592 3.969441 4.969010 4.969123 18 O 3.544612 3.544368 4.827736 5.832687 5.832886 19 O 3.544769 3.544733 4.828214 5.833051 5.833035 6 7 8 9 10 6 C 0.000000 7 H 3.906373 0.000000 8 H 3.415027 2.486687 0.000000 9 H 2.158643 4.312269 2.485009 0.000000 10 H 1.088418 4.994774 4.312280 2.486703 0.000000 11 C 2.551809 4.618812 5.370218 4.704541 2.802402 12 H 2.889170 5.328374 5.898639 4.976574 2.869777 13 H 2.889145 5.330125 5.899919 4.976836 2.868881 14 C 3.757286 2.802439 4.704578 5.370264 4.618848 15 H 4.440973 2.869189 4.976284 5.898772 5.328879 16 H 4.441683 2.868846 4.976591 5.899523 5.329667 17 S 3.969733 4.477413 5.993448 5.993619 4.477861 18 O 4.828189 5.254021 6.829210 6.829531 5.254754 19 O 4.828217 5.254656 6.829633 6.829599 5.254641 11 12 13 14 15 11 C 0.000000 12 H 1.110017 0.000000 13 H 1.109865 1.750221 0.000000 14 C 2.698827 3.482143 3.483283 0.000000 15 H 3.482822 4.400540 4.038669 1.110034 0.000000 16 H 3.482955 4.037323 4.401430 1.109992 1.750215 17 S 1.779776 2.428063 2.428368 1.779146 2.427828 18 O 2.639217 2.704526 3.416936 2.639020 3.417329 19 O 2.639691 3.417703 2.706004 2.639062 2.705075 16 17 18 19 16 H 0.000000 17 S 2.427855 0.000000 18 O 2.705017 1.446620 0.000000 19 O 3.416958 1.446388 2.490893 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 0.698746 0.709700 -0.000041 2 6 0 0.698629 -0.709517 0.000072 3 6 0 1.903496 -1.409016 0.000234 4 6 0 3.112263 -0.698044 0.000095 5 6 0 3.112397 0.697740 -0.000228 6 6 0 1.903770 1.408949 -0.000274 7 1 0 1.908769 -2.497421 0.000505 8 1 0 4.055723 -1.242750 0.000209 9 1 0 4.055967 1.242259 -0.000440 10 1 0 1.909241 2.497353 -0.000427 11 6 0 -0.647349 1.349615 0.000495 12 1 0 -0.780901 2.018087 0.876535 13 1 0 -0.781515 2.020144 -0.873685 14 6 0 -0.647650 -1.349212 -0.000311 15 1 0 -0.781039 -2.018524 -0.875756 16 1 0 -0.781551 -2.019235 0.874459 17 16 0 -1.807484 -0.000084 -0.000166 18 8 0 -2.543011 -0.000152 1.245510 19 8 0 -2.543333 0.000170 -1.245383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275769 0.6758147 0.5999722 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320438253537 1.341138678587 -0.000077736461 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 1.320217371893 -1.340792774566 0.000135802592 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 3.597086135060 -2.662654131151 0.000441938225 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 5.881324615165 -1.319111578764 0.000179266293 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 C5 Shell 5 SP 6 bf 17 - 20 5.881577625726 1.318537921921 -0.000431115248 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 C6 Shell 6 SP 6 bf 21 - 24 3.597603490514 2.662527970948 -0.000518042650 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 H7 Shell 7 S 6 bf 25 - 25 3.607050826851 -4.719441502010 0.000954054007 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 H8 Shell 8 S 6 bf 26 - 26 7.664205715520 -2.348456597903 0.000394695072 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 H9 Shell 9 S 6 bf 27 - 27 7.664666429938 2.347529849890 -0.000831737188 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 H10 Shell 10 S 6 bf 28 - 28 3.607942016295 4.719313453719 -0.000807170749 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 C11 Shell 11 SP 6 bf 29 - 32 -1.223312742844 2.550402571745 0.000935156746 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 H12 Shell 12 S 6 bf 33 - 33 -1.475689549230 3.813631558891 1.656410838199 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 H13 Shell 13 S 6 bf 34 - 34 -1.476849841389 3.817518725453 -1.651025634100 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 C14 Shell 14 SP 6 bf 35 - 38 -1.223881139062 -2.549641338339 -0.000587962517 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 39 - 39 -1.475949716186 -3.814457736123 -1.654939256921 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 40 - 40 -1.476917255858 -3.815801331482 1.652487766747 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.415649964301 -0.000159076910 -0.000313952228 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 O18 Shell 18 SP 6 bf 50 - 53 -4.805594557634 -0.000287690394 2.353672538080 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 O19 Shell 19 SP 6 bf 54 - 57 -4.806203049498 0.000320801372 -2.353433058241 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 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 340.9520551948 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=1902639. 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) = -0.101645010886 A.U. after 20 cycles NFock= 19 Conv=0.65D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17790 -1.11935 -1.04464 -1.03176 -0.99817 Alpha occ. eigenvalues -- -0.91464 -0.89282 -0.79311 -0.76059 -0.72278 Alpha occ. eigenvalues -- -0.64536 -0.59845 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52355 -0.52252 Alpha occ. eigenvalues -- -0.48034 -0.47608 -0.45929 -0.43301 -0.42814 Alpha occ. eigenvalues -- -0.42110 -0.40654 -0.37286 -0.36101 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10708 0.12246 0.13355 0.13876 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16959 0.17226 Alpha virt. eigenvalues -- 0.17723 0.18793 0.19784 0.20410 0.20668 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32220 0.32729 Alpha virt. eigenvalues -- 0.32958 0.34533 0.36202 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17790 -1.11935 -1.04464 -1.03176 -0.99817 1 1 C 1S 0.19740 0.37290 -0.00099 -0.23053 -0.28966 2 1PX -0.06147 0.09871 0.00102 0.17682 -0.02734 3 1PY -0.04086 -0.06813 0.00016 0.04611 -0.20375 4 1PZ 0.00002 0.00001 -0.01281 0.00002 -0.00002 5 2 C 1S 0.19746 0.37292 -0.00090 -0.23077 0.28925 6 1PX -0.06151 0.09873 0.00100 0.17686 0.02745 7 1PY 0.04082 0.06809 -0.00022 -0.04597 -0.20388 8 1PZ -0.00002 0.00000 -0.01281 0.00009 -0.00002 9 3 C 1S 0.06686 0.33436 0.00091 0.13754 0.38409 10 1PX -0.03218 -0.01604 0.00068 0.14984 -0.05666 11 1PY 0.02943 0.12999 0.00031 0.04884 0.00719 12 1PZ -0.00001 -0.00003 -0.00267 0.00001 -0.00001 13 4 C 1S 0.03574 0.31604 0.00188 0.35821 0.15514 14 1PX -0.02236 -0.11102 -0.00022 -0.02773 -0.07835 15 1PY 0.00806 0.06032 0.00037 0.07521 -0.11336 16 1PZ 0.00000 -0.00001 -0.00056 -0.00001 0.00002 17 5 C 1S 0.03574 0.31603 0.00186 0.35828 -0.15477 18 1PX -0.02236 -0.11102 -0.00021 -0.02778 0.07835 19 1PY -0.00806 -0.06031 -0.00039 -0.07515 -0.11345 20 1PZ 0.00000 0.00002 -0.00056 0.00002 0.00001 21 6 C 1S 0.06684 0.33432 0.00084 0.13777 -0.38401 22 1PX -0.03217 -0.01606 0.00071 0.14976 0.05686 23 1PY -0.02942 -0.12999 -0.00031 -0.04888 0.00718 24 1PZ 0.00001 0.00003 -0.00267 0.00001 -0.00002 25 7 H 1S 0.01995 0.09571 0.00026 0.03822 0.17245 26 8 H 1S 0.00705 0.08881 0.00067 0.13346 0.06557 27 9 H 1S 0.00705 0.08881 0.00067 0.13349 -0.06542 28 10 H 1S 0.01994 0.09569 0.00023 0.03832 -0.17242 29 11 C 1S 0.24853 0.08736 -0.00165 -0.28011 -0.30522 30 1PX -0.03778 0.09861 -0.00022 -0.07435 -0.07726 31 1PY -0.10562 -0.02276 0.00041 0.06470 -0.02092 32 1PZ -0.00005 0.00002 -0.05003 0.00026 0.00000 33 12 H 1S 0.08548 0.02939 -0.02167 -0.09900 -0.13857 34 13 H 1S 0.08545 0.02934 0.02044 -0.09917 -0.13860 35 14 C 1S 0.24882 0.08734 -0.00144 -0.28051 0.30499 36 1PX -0.03786 0.09865 -0.00023 -0.07442 0.07714 37 1PY 0.10567 0.02273 -0.00038 -0.06469 -0.02105 38 1PZ -0.00001 0.00003 -0.05009 0.00024 0.00001 39 15 H 1S 0.08557 0.02937 0.02058 -0.09937 0.13852 40 16 H 1S 0.08555 0.02938 -0.02157 -0.09913 0.13852 41 17 S 1S 0.62018 -0.17533 -0.00023 0.05219 -0.00001 42 1PX -0.05313 0.13035 -0.00128 -0.25448 -0.00002 43 1PY -0.00009 0.00000 0.00001 0.00013 -0.12056 44 1PZ -0.00025 0.00028 -0.45509 0.00225 0.00005 45 1D 0 0.04017 -0.02980 0.00021 0.04991 0.00000 46 1D+1 0.00009 -0.00008 0.09996 -0.00048 -0.00003 47 1D-1 -0.00001 0.00001 -0.00001 -0.00002 0.00000 48 1D+2 0.01767 -0.00610 0.00007 0.01160 0.00000 49 1D-2 -0.00003 0.00000 -0.00002 0.00002 -0.01982 50 18 O 1S 0.32616 -0.17509 -0.58621 0.25293 0.00011 51 1PX 0.12025 -0.03549 -0.13610 0.01147 0.00001 52 1PY 0.00000 0.00000 -0.00001 0.00003 -0.02788 53 1PZ -0.20505 0.09346 0.15641 -0.10044 -0.00003 54 19 O 1S 0.32683 -0.17581 0.58819 0.24710 -0.00011 55 1PX 0.12049 -0.03570 0.13608 0.01017 -0.00002 56 1PY -0.00006 0.00002 -0.00005 0.00001 -0.02788 57 1PZ 0.20524 -0.09367 0.15696 0.09891 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89282 -0.79311 -0.76059 -0.72278 1 1 C 1S -0.05304 -0.22479 -0.20003 0.24563 -0.06349 2 1PX 0.17169 -0.19172 0.07534 0.09806 0.11074 3 1PY -0.03506 0.05690 0.31939 0.15731 -0.09862 4 1PZ -0.00009 0.00003 -0.00001 -0.00006 -0.00009 5 2 C 1S 0.05220 -0.22513 -0.20025 -0.24556 -0.06323 6 1PX -0.17206 -0.19127 0.07529 -0.09779 0.11095 7 1PY -0.03526 -0.05663 -0.31927 0.15765 0.09845 8 1PZ -0.00007 -0.00003 0.00003 -0.00005 0.00001 9 3 C 1S -0.29579 -0.16040 0.30735 -0.07733 0.08790 10 1PX -0.13174 0.17554 0.02067 0.32333 0.06166 11 1PY -0.00998 -0.02236 -0.18922 -0.00578 0.02923 12 1PZ -0.00002 0.00000 0.00003 0.00000 0.00001 13 4 C 1S -0.24065 0.32307 -0.09265 0.28155 -0.06379 14 1PX 0.06937 0.14479 -0.11907 0.05300 -0.14111 15 1PY 0.16993 0.12221 -0.19278 -0.18931 -0.07415 16 1PZ -0.00004 -0.00003 0.00004 0.00004 0.00002 17 5 C 1S 0.24164 0.32236 -0.09281 -0.28166 -0.06347 18 1PX -0.06900 0.14493 -0.11905 -0.05319 -0.14098 19 1PY 0.16961 -0.12273 0.19269 -0.18930 0.07439 20 1PZ -0.00003 0.00002 -0.00003 0.00005 -0.00002 21 6 C 1S 0.29546 -0.16108 0.30737 0.07732 0.08772 22 1PX 0.13229 0.17505 0.02051 -0.32333 0.06202 23 1PY -0.00994 0.02235 0.18920 -0.00589 -0.02923 24 1PZ -0.00003 -0.00001 -0.00002 0.00002 -0.00003 25 7 H 1S -0.12769 -0.05749 0.25066 -0.02975 0.02042 26 8 H 1S -0.12143 0.18175 -0.04460 0.21180 -0.08187 27 9 H 1S 0.12195 0.18137 -0.04472 -0.21193 -0.08160 28 10 H 1S 0.12758 -0.05779 0.25066 0.02964 0.02035 29 11 C 1S -0.38399 0.24523 0.16191 -0.17573 -0.14963 30 1PX 0.02027 -0.09925 -0.06429 0.20992 -0.18817 31 1PY -0.02815 -0.01694 0.16501 -0.04863 -0.22153 32 1PZ -0.00004 0.00000 0.00004 -0.00009 -0.00015 33 12 H 1S -0.17956 0.10700 0.13428 -0.11092 -0.13496 34 13 H 1S -0.17959 0.10703 0.13445 -0.11097 -0.13502 35 14 C 1S 0.38450 0.24411 0.16185 0.17535 -0.14990 36 1PX -0.02063 -0.09933 -0.06446 -0.21012 -0.18813 37 1PY -0.02818 0.01711 -0.16504 -0.04832 0.22191 38 1PZ -0.00003 -0.00004 -0.00003 -0.00008 0.00001 39 15 H 1S 0.17980 0.10645 0.13433 0.11064 -0.13527 40 16 H 1S 0.17980 0.10644 0.13438 0.11064 -0.13529 41 17 S 1S 0.00017 0.12756 0.02474 0.00017 0.39205 42 1PX 0.00033 0.20993 0.00848 0.00007 0.12893 43 1PY -0.20758 0.00022 -0.00008 -0.21007 0.00008 44 1PZ 0.00000 -0.00012 -0.00001 -0.00004 -0.00005 45 1D 0 -0.00007 -0.04121 -0.00724 -0.00002 -0.01806 46 1D+1 -0.00003 0.00002 0.00000 -0.00002 -0.00001 47 1D-1 0.00000 0.00002 0.00001 0.00000 0.00001 48 1D+2 -0.00004 -0.02025 -0.01690 -0.00001 -0.00974 49 1D-2 -0.03248 0.00003 -0.00001 -0.02236 0.00000 50 18 O 1S -0.00029 -0.22351 -0.05100 -0.00014 -0.38917 51 1PX 0.00004 0.03439 0.00710 0.00003 0.13470 52 1PY -0.05628 0.00007 -0.00002 -0.08292 0.00005 53 1PZ 0.00004 0.03053 -0.00385 -0.00006 -0.16283 54 19 O 1S -0.00046 -0.22318 -0.05095 -0.00024 -0.38921 55 1PX 0.00003 0.03446 0.00711 0.00006 0.13488 56 1PY -0.05630 0.00006 -0.00003 -0.08295 0.00001 57 1PZ -0.00009 -0.03047 0.00386 0.00004 0.16289 11 12 13 14 15 O O O O O Eigenvalues -- -0.64536 -0.59845 -0.59573 -0.59534 -0.55559 1 1 C 1S -0.06698 -0.18965 -0.00301 -0.09018 -0.10915 2 1PX 0.20882 0.16460 -0.00143 -0.14151 -0.15249 3 1PY 0.02671 -0.08514 -0.00391 -0.17974 -0.01088 4 1PZ 0.00000 -0.00198 0.27413 -0.00497 0.00014 5 2 C 1S -0.06701 0.18949 -0.00034 -0.09032 0.10917 6 1PX 0.20895 -0.16474 -0.00370 -0.14135 0.15289 7 1PY -0.02674 -0.08506 0.00271 0.17985 -0.01122 8 1PZ -0.00001 -0.00194 0.27427 -0.00511 0.00002 9 3 C 1S -0.07108 -0.18956 -0.00077 0.02945 0.02310 10 1PX -0.06024 0.00775 0.00607 0.33080 -0.04622 11 1PY 0.29969 0.21585 0.00268 0.06091 0.37276 12 1PZ -0.00008 -0.00103 0.14019 -0.00260 -0.00007 13 4 C 1S -0.02049 0.19511 0.00134 -0.00071 0.05038 14 1PX -0.23818 0.16034 -0.00472 -0.31858 -0.12765 15 1PY 0.24117 -0.10142 -0.00350 -0.15386 0.00244 16 1PZ -0.00005 -0.00053 0.08118 -0.00146 0.00001 17 5 C 1S -0.02043 -0.19511 -0.00137 -0.00050 -0.05042 18 1PX -0.23817 -0.16080 -0.00700 -0.31836 0.12811 19 1PY -0.24108 -0.10133 0.00214 0.15403 0.00215 20 1PZ 0.00007 -0.00052 0.08116 -0.00151 0.00003 21 6 C 1S -0.07115 0.18960 0.00187 0.02924 -0.02305 22 1PX -0.06025 -0.00739 0.00609 0.33080 0.04571 23 1PY -0.29966 0.21571 0.00042 -0.06119 0.37284 24 1PZ 0.00006 -0.00102 0.14011 -0.00259 0.00001 25 7 H 1S -0.22663 -0.24508 -0.00221 -0.02668 -0.25638 26 8 H 1S -0.22356 0.22908 -0.00090 -0.13624 -0.05303 27 9 H 1S -0.22348 -0.22931 -0.00412 -0.13599 0.05321 28 10 H 1S -0.22664 0.24499 0.00123 -0.02693 0.25645 29 11 C 1S 0.09141 -0.03113 0.00081 0.05941 0.02784 30 1PX -0.15536 -0.31265 -0.00337 -0.07507 0.16505 31 1PY 0.23936 0.08012 -0.00198 -0.12256 0.22376 32 1PZ 0.00010 -0.00311 0.45595 -0.00816 0.00019 33 12 H 1S 0.14217 0.04176 0.22770 -0.01626 0.08955 34 13 H 1S 0.14240 0.04506 -0.22741 -0.00823 0.08960 35 14 C 1S 0.09132 0.03120 0.00133 0.05940 -0.02786 36 1PX -0.15548 0.31267 0.00057 -0.07540 -0.16537 37 1PY -0.23941 0.08017 0.00266 0.12279 0.22401 38 1PZ -0.00009 -0.00297 0.45663 -0.00857 -0.00023 39 15 H 1S 0.14224 -0.04183 -0.22841 -0.00804 -0.08956 40 16 H 1S 0.14228 -0.04491 0.22735 -0.01662 -0.08984 41 17 S 1S 0.00401 0.00002 -0.00177 -0.09696 -0.00002 42 1PX -0.05859 0.00009 0.00400 0.22269 0.00023 43 1PY -0.00008 0.22140 0.00132 -0.00022 -0.34343 44 1PZ 0.00001 -0.00104 0.16706 -0.00307 -0.00013 45 1D 0 -0.00334 0.00001 -0.00034 -0.01833 -0.00002 46 1D+1 0.00000 -0.00017 0.02436 -0.00046 0.00000 47 1D-1 0.00001 -0.00002 -0.00005 0.00003 0.00006 48 1D+2 -0.02080 0.00001 -0.00034 -0.01944 -0.00003 49 1D-2 0.00001 -0.00579 -0.00005 -0.00002 -0.00295 50 18 O 1S -0.04990 0.00124 -0.18396 0.22015 0.00026 51 1PX -0.00497 -0.00104 0.17014 -0.00771 -0.00007 52 1PY -0.00003 0.16418 0.00097 -0.00013 -0.28670 53 1PZ -0.03615 0.00060 -0.08412 0.28360 0.00035 54 19 O 1S -0.04990 -0.00118 0.19174 0.21340 0.00008 55 1PX -0.00497 0.00112 -0.17041 -0.00160 0.00013 56 1PY -0.00007 0.16433 0.00113 -0.00013 -0.28711 57 1PZ 0.03617 0.00054 -0.09422 -0.28057 -0.00027 16 17 18 19 20 O O O O O Eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52355 -0.52252 1 1 C 1S -0.00002 0.06419 -0.04990 -0.00474 -0.00003 2 1PX 0.00012 0.02925 0.21052 -0.29168 0.00122 3 1PY 0.00003 -0.31988 -0.02395 0.10454 -0.00050 4 1PZ 0.12939 -0.00001 0.00004 0.00080 0.19563 5 2 C 1S -0.00004 0.06406 0.05034 -0.00451 0.00007 6 1PX 0.00011 0.03071 -0.20927 -0.29217 0.00108 7 1PY -0.00007 0.31997 -0.02179 -0.10455 0.00044 8 1PZ -0.12882 -0.00005 -0.00005 0.00071 0.19573 9 3 C 1S -0.00004 -0.03616 -0.03198 -0.01226 -0.00003 10 1PX -0.00010 0.17979 -0.01591 0.17072 -0.00070 11 1PY -0.00004 0.05144 -0.28728 -0.01843 0.00004 12 1PZ -0.07002 -0.00001 0.00006 0.00059 0.15915 13 4 C 1S 0.00001 -0.02228 -0.01835 0.04698 -0.00016 14 1PX 0.00016 0.05516 0.16840 -0.23323 0.00109 15 1PY -0.00002 -0.36924 -0.01550 0.09798 -0.00046 16 1PZ -0.02305 0.00007 0.00002 0.00049 0.13635 17 5 C 1S -0.00004 -0.02246 0.01806 0.04701 -0.00021 18 1PX 0.00003 0.05624 -0.16716 -0.23359 0.00072 19 1PY -0.00001 0.36930 -0.01309 -0.09796 0.00048 20 1PZ 0.02332 -0.00011 0.00005 0.00056 0.13632 21 6 C 1S 0.00004 -0.03633 0.03180 -0.01222 0.00009 22 1PX -0.00006 0.17980 0.01614 0.17081 -0.00051 23 1PY 0.00001 -0.04941 -0.28764 0.01790 -0.00017 24 1PZ 0.07038 -0.00005 0.00009 0.00061 0.15908 25 7 H 1S 0.00000 -0.05221 0.18765 0.00685 -0.00001 26 8 H 1S 0.00011 0.15821 0.10375 -0.16152 0.00080 27 9 H 1S -0.00001 0.15878 -0.10224 -0.16173 0.00051 28 10 H 1S 0.00001 -0.05082 -0.18797 0.00652 -0.00009 29 11 C 1S -0.00006 0.01617 -0.00616 0.00751 -0.00004 30 1PX 0.00007 -0.07242 -0.07594 0.32529 -0.00126 31 1PY -0.00043 0.25076 0.40042 -0.01970 0.00012 32 1PZ 0.54852 0.00001 0.00035 0.00030 0.11754 33 12 H 1S 0.28861 0.11546 0.16343 -0.03462 0.06246 34 13 H 1S -0.28848 0.11581 0.16360 -0.03506 -0.06205 35 14 C 1S -0.00005 0.01604 0.00625 0.00748 -0.00003 36 1PX 0.00023 -0.07296 0.07448 0.32533 -0.00123 37 1PY -0.00018 -0.25306 0.39882 0.02113 -0.00020 38 1PZ -0.54799 -0.00005 -0.00009 0.00056 0.11786 39 15 H 1S 0.28839 0.11649 -0.16257 -0.03565 -0.06227 40 16 H 1S -0.28812 0.11657 -0.16285 -0.03515 0.06259 41 17 S 1S -0.00001 -0.04906 -0.00014 -0.03812 0.00006 42 1PX -0.00020 -0.23309 -0.00031 -0.26970 0.00110 43 1PY 0.00018 0.00051 -0.24905 -0.00069 0.00009 44 1PZ 0.00000 0.00007 0.00003 -0.00108 -0.27789 45 1D 0 0.00005 -0.01452 -0.00006 -0.01373 0.00010 46 1D+1 -0.00001 0.00001 -0.00002 0.00043 0.09795 47 1D-1 0.05496 0.00000 0.00006 -0.00003 -0.00004 48 1D+2 0.00004 0.01245 -0.00003 0.06502 -0.00026 49 1D-2 0.00001 0.00009 -0.01821 0.00001 -0.00002 50 18 O 1S -0.00013 -0.09319 -0.00013 -0.11068 0.28173 51 1PX 0.00001 -0.11891 -0.00015 -0.16828 -0.34909 52 1PY 0.09720 0.00038 -0.21109 -0.00072 0.00002 53 1PZ -0.00020 -0.20330 -0.00023 -0.30364 0.39012 54 19 O 1S -0.00013 -0.09317 0.00000 -0.11303 -0.28078 55 1PX -0.00001 -0.11905 -0.00032 -0.16555 0.35097 56 1PY -0.09688 0.00033 -0.21149 -0.00070 0.00003 57 1PZ 0.00020 0.20350 0.00003 0.30720 0.38740 21 22 23 24 25 O O O O O Eigenvalues -- -0.48034 -0.47608 -0.45929 -0.43301 -0.42814 1 1 C 1S 0.00002 0.02309 0.00234 0.03058 -0.00007 2 1PX -0.00010 0.24318 -0.01030 -0.07796 -0.00019 3 1PY -0.00004 0.04764 -0.34006 -0.10442 0.00004 4 1PZ 0.22544 0.00012 -0.00006 0.00013 0.03683 5 2 C 1S 0.00001 -0.02309 0.00238 0.03060 0.00000 6 1PX 0.00004 -0.24310 -0.01034 -0.07830 0.00036 7 1PY 0.00009 0.04762 0.34007 0.10442 0.00002 8 1PZ 0.22553 0.00007 -0.00003 -0.00001 -0.03682 9 3 C 1S -0.00001 0.05072 0.00879 -0.02636 0.00007 10 1PX -0.00008 0.32613 0.00294 0.07424 -0.00038 11 1PY -0.00001 0.04558 -0.32647 -0.07720 0.00001 12 1PZ 0.35374 0.00014 0.00006 -0.00016 -0.03927 13 4 C 1S 0.00001 -0.02943 -0.00520 0.01046 -0.00002 14 1PX 0.00008 -0.37821 0.00187 -0.03718 0.00030 15 1PY 0.00018 0.00900 0.33549 0.04763 0.00002 16 1PZ 0.42139 0.00016 -0.00013 -0.00028 -0.01650 17 5 C 1S 0.00000 0.02942 -0.00521 0.01045 0.00000 18 1PX -0.00008 0.37825 0.00192 -0.03690 -0.00023 19 1PY 0.00002 0.00912 -0.33550 -0.04764 0.00002 20 1PZ 0.42136 0.00014 0.00000 -0.00021 0.01649 21 6 C 1S -0.00001 -0.05073 0.00879 -0.02631 -0.00004 22 1PX 0.00014 -0.32612 0.00290 0.07391 0.00028 23 1PY 0.00012 0.04549 0.32653 0.07718 0.00000 24 1PZ 0.35365 0.00021 -0.00015 -0.00008 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0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924095 Mulliken charges: 1 1 C 0.043102 2 C 0.043032 3 C -0.169652 4 C -0.137231 5 C -0.137189 6 C -0.169672 7 H 0.157518 8 H 0.151145 9 H 0.151142 10 H 0.157529 11 C -0.797075 12 H 0.227137 13 H 0.227061 14 C -0.797252 15 H 0.227182 16 H 0.227201 17 S 2.444447 18 O -0.924329 19 O -0.924095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043102 2 C 0.043032 3 C -0.012135 4 C 0.013913 5 C 0.013954 6 C -0.012143 11 C -0.342876 14 C -0.342870 17 S 2.444447 18 O -0.924329 19 O -0.924095 APT charges: 1 1 C 0.135186 2 C 0.135164 3 C -0.189999 4 C -0.187472 5 C -0.187273 6 C -0.190118 7 H 0.187797 8 H 0.190320 9 H 0.190315 10 H 0.187818 11 C -1.152467 12 H 0.271797 13 H 0.271815 14 C -1.152953 15 H 0.271904 16 H 0.271962 17 S 3.461519 18 O -1.257614 19 O -1.257616 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135186 2 C 0.135164 3 C -0.002202 4 C 0.002849 5 C 0.003042 6 C -0.002300 11 C -0.608856 14 C -0.609087 17 S 3.461519 18 O -1.257614 19 O -1.257616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5832 Y= -0.0028 Z= -0.0022 Tot= 5.5832 N-N= 3.409520551948D+02 E-N=-6.097465029503D+02 KE=-3.445615475547D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177904 -1.008030 2 O -1.119346 -1.081468 3 O -1.044640 -0.846508 4 O -1.031763 -0.985961 5 O -0.998167 -1.003177 6 O -0.914641 -0.917606 7 O -0.892818 -0.861525 8 O -0.793112 -0.778426 9 O -0.760589 -0.732017 10 O -0.722779 -0.650964 11 O -0.645360 -0.624186 12 O -0.598448 -0.585372 13 O -0.595732 -0.562549 14 O -0.595345 -0.506938 15 O -0.555589 -0.499059 16 O -0.548535 -0.543541 17 O -0.539018 -0.473679 18 O -0.534136 -0.487088 19 O -0.523548 -0.436726 20 O -0.522516 -0.393927 21 O -0.480342 -0.458380 22 O -0.476085 -0.442099 23 O -0.459288 -0.434139 24 O -0.433013 -0.302687 25 O -0.428137 -0.264080 26 O -0.421102 -0.258101 27 O -0.406541 -0.303766 28 O -0.372864 -0.395686 29 O -0.361013 -0.390392 30 V -0.007553 -0.287260 31 V -0.007474 -0.285223 32 V 0.024094 -0.191582 33 V 0.076912 -0.243511 34 V 0.096684 -0.192234 35 V 0.107079 -0.157853 36 V 0.122462 -0.172082 37 V 0.133553 -0.124019 38 V 0.138758 -0.114765 39 V 0.145589 -0.223751 40 V 0.159393 -0.193453 41 V 0.162822 -0.175601 42 V 0.164760 -0.183505 43 V 0.169587 -0.270398 44 V 0.172263 -0.200697 45 V 0.177232 -0.212068 46 V 0.187927 -0.248184 47 V 0.197842 -0.259612 48 V 0.204100 -0.266018 49 V 0.206680 -0.257938 50 V 0.209459 -0.234418 51 V 0.211513 -0.228980 52 V 0.214943 -0.200639 53 V 0.322201 -0.117595 54 V 0.327285 -0.116755 55 V 0.329584 -0.111697 56 V 0.345329 -0.076485 57 V 0.362024 -0.039401 Total kinetic energy from orbitals=-3.445615475547D+01 Exact polarizability: 112.853 0.007 89.453 0.001 -0.004 42.432 Approx polarizability: 83.517 0.005 79.041 0.001 -0.007 32.956 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 --- -2.5726 -0.2046 -0.0104 0.0409 0.9365 2.9844 Low frequencies --- 51.7495 127.8780 230.4229 Diagonal vibrational polarizability: 47.8140833 41.0156539 108.2528312 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 -- 51.7482 127.8779 230.4229 Red. masses -- 5.0460 3.8454 3.5024 Frc consts -- 0.0080 0.0370 0.1096 IR Inten -- 7.7734 0.0000 12.2156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 13 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 14 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 15 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 16 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 18 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 19 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4154 298.7656 299.2973 Red. masses -- 3.2585 10.7806 5.8900 Frc consts -- 0.1332 0.5670 0.3109 IR Inten -- 0.0001 13.1481 20.8875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.02 0.00 0.02 0.25 0.00 2 6 0.00 0.00 -0.03 0.16 0.03 0.00 -0.04 0.25 0.00 3 6 0.00 0.00 0.02 0.19 0.04 0.00 -0.17 0.04 0.00 4 6 0.00 0.00 0.04 0.23 -0.02 0.00 -0.08 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 -0.01 0.00 0.05 -0.16 0.00 6 6 0.00 0.00 -0.02 0.22 -0.03 0.00 0.15 0.04 0.00 7 1 0.00 0.00 0.03 0.18 0.04 0.00 -0.39 0.04 0.00 8 1 0.00 0.00 0.09 0.21 -0.05 0.00 -0.15 -0.28 0.00 9 1 0.00 0.00 -0.09 0.24 -0.01 0.00 0.13 -0.28 0.00 10 1 0.00 0.00 -0.03 0.25 -0.03 0.00 0.36 0.04 0.00 11 6 0.00 0.00 0.18 0.08 -0.10 0.00 -0.05 0.16 0.00 12 1 0.03 -0.24 0.38 0.09 -0.10 0.00 -0.11 0.14 0.00 13 1 -0.03 0.24 0.38 0.09 -0.10 0.00 -0.11 0.14 0.00 14 6 0.00 0.00 -0.18 0.09 0.13 0.00 0.05 0.15 0.00 15 1 0.03 0.24 -0.38 0.11 0.13 0.00 0.10 0.13 0.00 16 1 -0.03 -0.24 -0.38 0.11 0.13 0.00 0.10 0.13 0.00 17 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.01 0.01 0.00 18 8 0.00 0.22 0.00 -0.42 -0.02 -0.16 0.02 -0.23 0.01 19 8 0.00 -0.22 0.00 -0.42 -0.02 0.16 0.02 -0.23 -0.01 7 8 9 A A A Frequencies -- 324.9791 403.9804 450.0486 Red. masses -- 2.6827 2.5575 6.7347 Frc consts -- 0.1669 0.2459 0.8037 IR Inten -- 7.9724 14.2606 151.1526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 -0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 -0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 0.08 0.00 7 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 0.08 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 -0.15 0.00 9 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 -0.15 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 0.08 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 -0.13 0.00 12 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 -0.30 -0.17 0.00 13 1 0.01 0.30 0.36 0.13 -0.12 -0.12 -0.30 -0.17 0.00 14 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 -0.13 0.00 15 1 0.01 -0.30 0.36 0.13 0.12 -0.12 0.30 -0.17 0.00 16 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 0.30 -0.17 0.00 17 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 -0.27 0.00 18 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 0.23 0.00 19 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.23 0.00 10 11 12 A A A Frequencies -- 454.9731 495.9002 535.1953 Red. masses -- 2.3521 12.6009 6.0898 Frc consts -- 0.2869 1.8257 1.0277 IR Inten -- 0.0003 151.5921 0.4645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 7 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 8 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 9 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 10 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 11 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 12 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 14 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 15 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 16 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 17 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9521 637.9705 796.5254 Red. masses -- 6.5187 2.5559 1.1839 Frc consts -- 1.3232 0.6129 0.4425 IR Inten -- 22.9955 0.0001 43.7140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 9 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 11 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 12 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.10 0.06 13 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 14 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 15 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 16 1 -0.16 -0.21 -0.02 0.18 0.22 0.15 0.06 0.10 0.06 17 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.9586 824.6062 850.1275 Red. masses -- 4.5331 5.8578 6.3760 Frc consts -- 1.7006 2.3468 2.7150 IR Inten -- 38.3879 11.9961 198.7075 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 2 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 3 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 4 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 5 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 6 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.02 0.00 7 1 0.04 -0.06 -0.01 -0.15 0.22 0.00 0.09 -0.01 0.00 8 1 0.01 0.06 -0.01 0.30 -0.08 0.00 0.13 0.09 0.00 9 1 0.01 -0.06 -0.01 -0.30 -0.08 0.00 -0.13 0.10 0.00 10 1 0.03 0.06 -0.01 0.15 0.22 0.00 -0.10 -0.01 0.00 11 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 12 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 13 1 0.26 0.33 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 14 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 15 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.26 0.27 -0.03 16 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.26 0.27 0.03 17 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 18 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6307 885.0942 900.1966 Red. masses -- 1.4864 2.9392 1.8410 Frc consts -- 0.6700 1.3566 0.8790 IR Inten -- 0.0004 11.7976 61.6799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 -0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 -0.42 -0.26 0.16 0.00 0.00 0.00 0.08 8 1 0.00 0.00 -0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 10 1 0.00 0.00 0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 11 6 0.00 0.00 0.12 0.17 -0.08 0.00 0.00 0.00 0.15 12 1 0.07 0.32 -0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 13 1 -0.07 -0.32 -0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 14 6 0.00 0.00 -0.12 0.17 0.08 0.00 0.00 0.00 0.15 15 1 0.06 -0.32 0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 16 1 -0.06 0.32 0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 17 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2241 956.4637 983.6131 Red. masses -- 1.4439 1.4840 1.6451 Frc consts -- 0.7095 0.7999 0.9378 IR Inten -- 0.0005 1.9696 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 10 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.16 0.21 -0.09 -0.17 -0.09 0.03 -0.07 -0.02 0.00 13 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 14 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 16 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.3682 1036.0792 1052.4273 Red. masses -- 15.6002 1.2138 1.1907 Frc consts -- 9.7202 0.7677 0.7770 IR Inten -- 438.5415 93.3310 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 8 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 11 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 12 1 -0.12 0.07 -0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 13 1 -0.10 0.07 0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 14 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 15 1 -0.10 -0.07 0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 16 1 -0.13 -0.07 -0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 17 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 18 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.2743 1136.9062 1146.4663 Red. masses -- 3.4478 1.4860 1.5236 Frc consts -- 2.3531 1.1316 1.1799 IR Inten -- 76.7710 16.4498 7.7055 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 2 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 4 6 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 6 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 8 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 9 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 10 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 11 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 12 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 13 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 14 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 15 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 16 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 17 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.5846 1204.2117 1209.1033 Red. masses -- 6.3878 1.1301 1.1621 Frc consts -- 5.2901 0.9655 1.0010 IR Inten -- 627.7121 131.2632 29.6058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.12 -0.01 0.00 8 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.16 0.00 9 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.07 0.15 0.00 10 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 11 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 12 1 -0.33 -0.26 0.09 0.18 0.35 -0.26 0.19 0.34 -0.26 13 1 0.33 0.26 0.10 0.18 0.35 0.26 0.19 0.34 0.26 14 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 15 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 0.19 -0.35 0.27 16 1 -0.33 0.26 0.09 -0.18 0.34 0.26 0.19 -0.35 -0.27 17 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.14 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2503 1232.4355 1246.4825 Red. masses -- 1.1976 1.2291 1.3706 Frc consts -- 1.0490 1.1000 1.2546 IR Inten -- 55.4286 119.4321 292.2924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 2 6 0.07 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 3 6 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 4 6 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 5 6 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 6 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 7 1 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 8 1 -0.14 -0.21 0.00 0.25 0.44 0.00 -0.21 -0.26 0.00 9 1 0.15 -0.22 0.00 0.25 -0.44 0.00 -0.20 0.26 0.00 10 1 0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 0.00 11 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 12 1 0.39 -0.15 0.18 -0.14 0.16 -0.16 -0.39 0.09 -0.15 13 1 0.39 -0.15 -0.18 -0.14 0.16 0.16 -0.39 0.09 0.15 14 6 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 15 1 -0.40 -0.14 0.18 -0.14 -0.15 0.16 -0.40 -0.09 0.15 16 1 -0.40 -0.14 -0.18 -0.14 -0.15 -0.16 -0.39 -0.08 -0.15 17 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.1399 1288.6789 1374.4199 Red. masses -- 1.9371 1.5796 3.9662 Frc consts -- 1.8008 1.5455 4.4143 IR Inten -- 51.8559 0.2484 58.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 2 6 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 3 6 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 4 6 0.02 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 6 6 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 7 1 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 8 1 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 9 1 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 10 1 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 11 6 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 12 1 -0.03 -0.11 0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 13 1 -0.03 -0.11 -0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 14 6 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 15 1 0.03 -0.11 0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 16 1 0.03 -0.11 -0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 17 16 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1498.3822 1519.2308 1642.0424 Red. masses -- 5.1526 5.5979 10.3472 Frc consts -- 6.8158 7.6125 16.4377 IR Inten -- 6.2109 78.4914 0.7493 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 2 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 3 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.07 -0.21 0.00 4 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 5 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 6 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.08 0.21 0.00 7 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 8 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 9 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 10 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 11 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 12 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 13 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 14 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 15 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 16 1 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.0387 2657.6908 2659.0042 Red. masses -- 11.3502 1.0840 1.0853 Frc consts -- 18.4284 4.5114 4.5212 IR Inten -- 2.6642 1.2411 325.0194 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 12 1 0.03 0.02 -0.03 0.06 -0.30 -0.35 -0.07 0.34 0.40 13 1 0.03 0.02 0.03 -0.06 0.30 -0.35 0.07 -0.34 0.40 14 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 15 1 -0.03 0.02 -0.03 0.07 0.34 0.40 0.06 0.30 0.35 16 1 -0.03 0.02 0.03 -0.07 -0.34 0.40 -0.06 -0.30 0.35 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2739.9996 2745.3639 2747.2180 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6438 4.6767 4.7539 IR Inten -- 267.0469 24.3260 4.1824 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 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 8 1 -0.06 0.03 0.00 -0.02 0.01 0.00 0.55 -0.32 0.00 9 1 0.06 0.03 0.00 -0.01 -0.01 0.00 -0.55 -0.32 0.00 10 1 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 11 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 12 1 -0.06 0.29 0.38 -0.06 0.29 0.39 -0.01 0.05 0.06 13 1 -0.06 0.29 -0.38 -0.06 0.29 -0.39 -0.01 0.05 -0.07 14 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 15 1 0.06 0.30 0.39 -0.06 -0.28 -0.38 0.01 0.05 0.06 16 1 0.06 0.30 -0.39 -0.06 -0.28 0.38 0.01 0.05 -0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8533 2758.3271 2767.5731 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7812 4.8065 4.8662 IR Inten -- 88.5355 330.6780 81.6618 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 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 8 1 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 9 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 10 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 13 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 16 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.020282670.467633008.04159 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52758 0.67581 0.59997 Zero-point vibrational energy 357596.8 (Joules/Mol) 85.46769 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.45 183.99 331.53 379.00 429.86 (Kelvin) 430.62 467.57 581.24 647.52 654.60 713.49 770.03 844.49 917.90 1146.02 1148.08 1186.42 1223.14 1258.40 1273.45 1295.18 1313.92 1376.14 1415.20 1479.59 1490.68 1514.21 1548.52 1635.75 1649.51 1705.79 1732.59 1739.63 1754.23 1773.20 1793.41 1807.30 1854.12 1977.48 2155.84 2185.83 2362.53 2388.42 3823.82 3825.71 3942.24 3949.96 3952.63 3962.18 3968.61 3981.92 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101647 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= 0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.329 Vibration 1 0.596 1.977 4.749 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.668 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176157D-46 -46.754100 -107.655293 Total V=0 0.783569D+16 15.894077 36.597465 Vib (Bot) 0.240021D-60 -60.619751 -139.582135 Vib (Bot) 1 0.399410D+01 0.601419 1.384818 Vib (Bot) 2 0.159506D+01 0.202777 0.466911 Vib (Bot) 3 0.854611D+00 -0.068231 -0.157109 Vib (Bot) 4 0.736114D+00 -0.133055 -0.306371 Vib (Bot) 5 0.636983D+00 -0.195872 -0.451012 Vib (Bot) 6 0.635662D+00 -0.196774 -0.453088 Vib (Bot) 7 0.576714D+00 -0.239040 -0.550409 Vib (Bot) 8 0.439911D+00 -0.356635 -0.821182 Vib (Bot) 9 0.381027D+00 -0.419045 -0.964886 Vib (Bot) 10 0.375392D+00 -0.425515 -0.979784 Vib (Bot) 11 0.332628D+00 -0.478041 -1.100731 Vib (Bot) 12 0.297375D+00 -0.526695 -1.212760 Vib (Bot) 13 0.257806D+00 -0.588707 -1.355547 Vib (V=0) 0.106764D+03 2.028426 4.670623 Vib (V=0) 1 0.452527D+01 0.655645 1.509678 Vib (V=0) 2 0.217159D+01 0.336778 0.775460 Vib (V=0) 3 0.149013D+01 0.173225 0.398864 Vib (V=0) 4 0.138987D+01 0.142973 0.329208 Vib (V=0) 5 0.130978D+01 0.117199 0.269861 Vib (V=0) 6 0.130874D+01 0.116855 0.269068 Vib (V=0) 7 0.126328D+01 0.101500 0.233713 Vib (V=0) 8 0.116597D+01 0.066689 0.153557 Vib (V=0) 9 0.112863D+01 0.052553 0.121009 Vib (V=0) 10 0.112524D+01 0.051243 0.117992 Vib (V=0) 11 0.110053D+01 0.041604 0.095796 Vib (V=0) 12 0.108175D+01 0.034127 0.078579 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857309D+06 5.933137 13.661553 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026535 -0.000021874 0.000006905 2 6 -0.000013278 0.000028311 0.000009121 3 6 -0.000008952 0.000004926 -0.000002001 4 6 0.000004396 0.000000649 0.000000797 5 6 0.000004557 -0.000000066 0.000002976 6 6 -0.000006701 -0.000008716 -0.000004824 7 1 0.000003218 -0.000003755 0.000003606 8 1 -0.000003019 0.000000188 -0.000000525 9 1 -0.000002526 -0.000000005 -0.000001143 10 1 0.000002620 0.000004343 0.000000989 11 6 0.000131407 -0.000024395 -0.000037687 12 1 -0.000000202 -0.000012668 0.000019613 13 1 -0.000021139 -0.000021089 0.000020542 14 6 -0.000040369 -0.000171778 0.000033691 15 1 -0.000003707 0.000017852 -0.000013836 16 1 -0.000009802 0.000024458 -0.000001898 17 16 0.000065150 0.000185800 -0.000198213 18 8 -0.000066064 -0.000008430 0.000124295 19 8 -0.000009052 0.000006251 0.000037593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198213 RMS 0.000052446 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 --- 0.00059 0.00210 0.00594 0.01476 0.01489 Eigenvalues --- 0.01758 0.01889 0.02403 0.03469 0.03527 Eigenvalues --- 0.04231 0.04403 0.04687 0.04995 0.05097 Eigenvalues --- 0.05338 0.05546 0.06633 0.06816 0.09703 Eigenvalues --- 0.09911 0.10282 0.10355 0.13362 0.14762 Eigenvalues --- 0.15420 0.19468 0.19613 0.21531 0.22220 Eigenvalues --- 0.27358 0.29433 0.32280 0.36125 0.42927 Eigenvalues --- 0.47723 0.52396 0.54290 0.56040 0.56421 Eigenvalues --- 0.57478 0.62171 0.63793 0.76742 0.86397 Eigenvalues --- 0.95870 1.01804 1.04334 1.20124 1.23315 Eigenvalues --- 1.25293 Angle between quadratic step and forces= 79.40 degrees. Linear search not attempted -- first point. TrRot= -0.000003 0.000025 -0.000087 0.000004 0.000013 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.32044 -0.00003 0.00000 0.00011 0.00010 -1.32034 Y1 1.34114 -0.00002 0.00000 -0.00022 -0.00020 1.34094 Z1 0.00008 0.00001 0.00000 -0.00033 -0.00040 -0.00033 X2 -1.32022 -0.00001 0.00000 0.00001 0.00002 -1.32020 Y2 -1.34079 0.00003 0.00000 -0.00016 -0.00014 -1.34094 Z2 -0.00014 0.00001 0.00000 0.00026 0.00019 0.00006 X3 -3.59709 -0.00001 0.00000 -0.00010 -0.00009 -3.59717 Y3 -2.66265 0.00000 0.00000 -0.00003 -0.00003 -2.66269 Z3 -0.00044 0.00000 0.00000 0.00083 0.00079 0.00035 X4 -5.88132 0.00000 0.00000 -0.00002 -0.00001 -5.88134 Y4 -1.31911 0.00000 0.00000 0.00005 0.00004 -1.31908 Z4 -0.00018 0.00000 0.00000 0.00046 0.00045 0.00027 X5 -5.88158 0.00000 0.00000 0.00011 0.00010 -5.88148 Y5 1.31854 0.00000 0.00000 0.00007 0.00005 1.31859 Z5 0.00043 0.00000 0.00000 -0.00053 -0.00054 -0.00011 X6 -3.59760 -0.00001 0.00000 0.00017 0.00015 -3.59746 Y6 2.66253 -0.00001 0.00000 -0.00008 -0.00008 2.66245 Z6 0.00052 0.00000 0.00000 -0.00088 -0.00092 -0.00041 X7 -3.60705 0.00000 0.00000 -0.00011 -0.00008 -3.60713 Y7 -4.71944 0.00000 0.00000 -0.00005 -0.00005 -4.71949 Z7 -0.00095 0.00000 0.00000 0.00164 0.00160 0.00064 X8 -7.66421 0.00000 0.00000 -0.00010 -0.00009 -7.66429 Y8 -2.34846 0.00000 0.00000 0.00018 0.00014 -2.34831 Z8 -0.00039 0.00000 0.00000 0.00088 0.00089 0.00050 X9 -7.66467 0.00000 0.00000 0.00015 0.00012 -7.66454 Y9 2.34753 0.00000 0.00000 0.00014 0.00011 2.34764 Z9 0.00083 0.00000 0.00000 -0.00101 -0.00100 -0.00017 X10 -3.60794 0.00000 0.00000 0.00035 0.00031 -3.60763 Y10 4.71931 0.00000 0.00000 -0.00006 -0.00006 4.71925 Z10 0.00081 0.00000 0.00000 -0.00147 -0.00150 -0.00070 X11 1.22331 0.00013 0.00000 0.00026 0.00024 1.22355 Y11 2.55040 -0.00002 0.00000 -0.00011 -0.00008 2.55033 Z11 -0.00094 -0.00004 0.00000 0.00042 0.00032 -0.00062 X12 1.47569 0.00000 0.00000 0.00035 0.00030 1.47599 Y12 3.81363 -0.00001 0.00000 0.00148 0.00152 3.81515 Z12 -1.65641 0.00002 0.00000 0.00185 0.00174 -1.65467 X13 1.47685 -0.00002 0.00000 -0.00070 -0.00071 1.47614 Y13 3.81752 -0.00002 0.00000 -0.00193 -0.00190 3.81562 Z13 1.65103 0.00002 0.00000 0.00213 0.00202 1.65305 X14 1.22388 -0.00004 0.00000 -0.00008 -0.00006 1.22382 Y14 -2.54964 -0.00017 0.00000 -0.00045 -0.00041 -2.55006 Z14 0.00059 0.00003 0.00000 -0.00038 -0.00048 0.00011 X15 1.47595 0.00000 0.00000 0.00055 0.00059 1.47654 Y15 -3.81446 0.00002 0.00000 -0.00043 -0.00040 -3.81485 Z15 1.65494 -0.00001 0.00000 -0.00070 -0.00081 1.65413 X16 1.47692 -0.00001 0.00000 -0.00053 -0.00053 1.47639 Y16 -3.81580 0.00002 0.00000 0.00044 0.00048 -3.81532 Z16 -1.65249 0.00000 0.00000 -0.00099 -0.00109 -1.65358 X17 3.41565 0.00007 0.00000 0.00003 0.00003 3.41568 Y17 -0.00016 0.00019 0.00000 0.00036 0.00041 0.00025 Z17 0.00031 -0.00020 0.00000 -0.00054 -0.00067 -0.00035 X18 4.80559 -0.00007 0.00000 0.00003 0.00000 4.80559 Y18 -0.00029 -0.00001 0.00000 0.00022 0.00028 -0.00001 Z18 -2.35367 0.00012 0.00000 -0.00014 -0.00029 -2.35396 X19 4.80620 -0.00001 0.00000 -0.00043 -0.00040 4.80580 Y19 0.00032 0.00001 0.00000 0.00028 0.00034 0.00066 Z19 2.35343 0.00004 0.00000 -0.00015 -0.00030 2.35314 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 22:50:21 2018.