Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5632. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\exo\IRC calcs\E3_exo_IRCTSE_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3096 0.10836 0. C -0.57056 1.03412 0.44953 C -1.81557 0.65217 1.10672 C -2.11631 -0.76972 1.23927 C -1.13532 -1.71857 0.71756 C 0.0178 -1.30283 0.1418 H -2.63442 2.64188 1.15754 H 1.24657 0.38976 -0.47531 H -0.37317 2.10163 0.3449 C -2.74386 1.60239 1.444 C -3.33254 -1.2077 1.69855 H -1.36389 -2.77772 0.82903 H 0.7569 -2.01216 -0.23106 H -3.94813 -0.63216 2.38207 S -4.68488 -0.33186 -0.01087 O -4.16023 1.02321 0.03895 O -5.95591 -0.81452 0.42539 H -3.56822 1.42937 2.12618 H -3.59056 -2.25891 1.71837 Add virtual bond connecting atoms O16 and C10 Dist= 3.93D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 estimate D2E/DX2 ! ! R2 R(1,6) 1.448 estimate D2E/DX2 ! ! R3 R(1,8) 1.0877 estimate D2E/DX2 ! ! R4 R(2,3) 1.4587 estimate D2E/DX2 ! ! R5 R(2,9) 1.0906 estimate D2E/DX2 ! ! R6 R(3,4) 1.4594 estimate D2E/DX2 ! ! R7 R(3,10) 1.3705 estimate D2E/DX2 ! ! R8 R(4,5) 1.4611 estimate D2E/DX2 ! ! R9 R(4,11) 1.3719 estimate D2E/DX2 ! ! R10 R(5,6) 1.3543 estimate D2E/DX2 ! ! R11 R(5,12) 1.0893 estimate D2E/DX2 ! ! R12 R(6,13) 1.0902 estimate D2E/DX2 ! ! R13 R(7,10) 1.0838 estimate D2E/DX2 ! ! R14 R(10,16) 2.0774 estimate D2E/DX2 ! ! R15 R(10,18) 1.0839 estimate D2E/DX2 ! ! R16 R(11,14) 1.0851 estimate D2E/DX2 ! ! R17 R(11,19) 1.0826 estimate D2E/DX2 ! ! R18 R(15,16) 1.4539 estimate D2E/DX2 ! ! R19 R(15,17) 1.4279 estimate D2E/DX2 ! ! R20 R(16,18) 2.2073 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1829 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8777 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.9393 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6885 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3092 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.9992 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.1583 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4924 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.9028 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.5123 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6113 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.4944 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6094 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.0024 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3785 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8243 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.6461 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.5296 estimate D2E/DX2 ! ! A19 A(3,10,7) 122.1096 estimate D2E/DX2 ! ! A20 A(3,10,16) 95.8573 estimate D2E/DX2 ! ! A21 A(3,10,18) 124.0098 estimate D2E/DX2 ! ! A22 A(7,10,16) 99.0602 estimate D2E/DX2 ! ! A23 A(7,10,18) 113.3442 estimate D2E/DX2 ! ! A24 A(4,11,14) 122.9923 estimate D2E/DX2 ! ! A25 A(4,11,19) 121.8318 estimate D2E/DX2 ! ! A26 A(14,11,19) 111.6102 estimate D2E/DX2 ! ! A27 A(16,15,17) 128.7397 estimate D2E/DX2 ! ! A28 A(10,16,15) 121.9399 estimate D2E/DX2 ! ! A29 A(15,16,18) 107.4986 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.1711 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.496 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -178.9449 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.3879 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.2781 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7701 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.6103 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.3415 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -1.6944 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -174.0958 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 178.9453 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 6.544 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8088 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -172.1273 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 173.1775 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.2414 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 5.8207 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 110.3729 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -165.2144 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -166.3703 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -61.8181 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 22.5946 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.5742 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.4551 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 173.5932 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -7.5259 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -28.4409 estimate D2E/DX2 ! ! D28 D(3,4,11,19) 174.6537 estimate D2E/DX2 ! ! D29 D(5,4,11,14) 158.831 estimate D2E/DX2 ! ! D30 D(5,4,11,19) 1.9256 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -1.1535 estimate D2E/DX2 ! ! D32 D(4,5,6,13) 178.8966 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.9856 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.0645 estimate D2E/DX2 ! ! D35 D(3,10,16,15) 56.6419 estimate D2E/DX2 ! ! D36 D(7,10,16,15) -179.4791 estimate D2E/DX2 ! ! D37 D(17,15,16,10) 104.2957 estimate D2E/DX2 ! ! D38 D(17,15,16,18) 76.3046 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309598 0.108359 0.000000 2 6 0 -0.570563 1.034115 0.449533 3 6 0 -1.815574 0.652171 1.106722 4 6 0 -2.116307 -0.769724 1.239265 5 6 0 -1.135321 -1.718570 0.717555 6 6 0 0.017796 -1.302828 0.141799 7 1 0 -2.634422 2.641876 1.157535 8 1 0 1.246571 0.389760 -0.475311 9 1 0 -0.373174 2.101628 0.344902 10 6 0 -2.743858 1.602387 1.444003 11 6 0 -3.332539 -1.207697 1.698552 12 1 0 -1.363893 -2.777723 0.829027 13 1 0 0.756898 -2.012163 -0.231059 14 1 0 -3.948133 -0.632160 2.382065 15 16 0 -4.684876 -0.331857 -0.010872 16 8 0 -4.160233 1.023212 0.038950 17 8 0 -5.955911 -0.814525 0.425389 18 1 0 -3.568219 1.429367 2.126181 19 1 0 -3.590557 -2.258908 1.718373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503365 1.459381 0.000000 5 C 2.437282 2.822776 2.496920 1.461104 0.000000 6 C 1.448000 2.429438 2.848569 2.458257 1.354258 7 H 4.052882 2.710291 2.152213 3.451686 4.631887 8 H 1.087670 2.138342 3.456649 3.948813 3.397263 9 H 2.135007 1.090639 2.182158 3.476070 3.913266 10 C 3.693353 2.456647 1.370540 2.462245 3.760834 11 C 4.228740 3.770183 2.471954 1.371855 2.459901 12 H 3.437634 3.911968 3.470634 2.183227 1.089255 13 H 2.179468 3.391927 3.937759 3.458441 2.136951 14 H 4.934661 4.233100 2.797108 2.163447 3.444240 15 S 5.013849 4.359521 3.232680 2.890003 3.879809 16 O 4.562660 3.613091 2.602928 2.972038 4.138595 17 O 6.347383 5.693859 4.444975 3.925170 4.913323 18 H 4.615536 3.457357 2.171427 2.780408 4.220513 19 H 4.875240 4.644816 3.463966 2.149564 2.705880 6 7 8 9 10 6 C 0.000000 7 H 4.860727 0.000000 8 H 2.180726 4.774968 0.000000 9 H 3.432846 2.462820 2.495359 0.000000 10 C 4.214587 1.083779 4.591052 2.660340 0.000000 11 C 3.695575 3.949592 5.314678 4.641319 2.882345 12 H 2.134634 5.576219 4.306828 5.002396 4.633342 13 H 1.090161 5.923624 2.463468 4.304889 5.303404 14 H 4.604040 3.734250 6.016134 4.940037 2.706185 15 S 4.804292 3.796396 5.993204 4.963789 3.102501 16 O 4.782987 2.489860 5.468021 3.949481 2.077435 17 O 6.000337 4.849230 7.357806 6.298998 4.146845 18 H 4.925664 1.811196 5.570525 3.719301 1.083916 19 H 4.052146 5.024581 5.935107 5.590371 3.962547 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592827 2.491509 0.000000 14 H 1.085075 3.700495 5.556091 0.000000 15 S 2.349051 4.209111 5.699545 2.521729 0.000000 16 O 2.901088 4.784438 5.784858 2.876705 1.453941 17 O 2.942382 5.010359 6.850333 2.809450 1.427873 18 H 2.681887 4.923542 6.008939 2.111801 2.985938 19 H 1.082594 2.453189 4.770905 1.792946 2.810934 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 2.207255 3.691723 0.000000 19 H 3.730590 3.058259 3.710819 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 3.010538 0.271646 -0.592921 2 6 0 2.130377 1.197402 -0.143388 3 6 0 0.885366 0.815458 0.513801 4 6 0 0.584633 -0.606437 0.646344 5 6 0 1.565619 -1.555283 0.124634 6 6 0 2.718736 -1.139541 -0.451122 7 1 0 0.066518 2.805163 0.564614 8 1 0 3.947511 0.553047 -1.068232 9 1 0 2.327766 2.264915 -0.248019 10 6 0 -0.042918 1.765674 0.851082 11 6 0 -0.631599 -1.044410 1.105631 12 1 0 1.337047 -2.614436 0.236106 13 1 0 3.457838 -1.848876 -0.823980 14 1 0 -1.247193 -0.468873 1.789144 15 16 0 -1.983936 -0.168570 -0.603793 16 8 0 -1.459293 1.186499 -0.553971 17 8 0 -3.254971 -0.651238 -0.167532 18 1 0 -0.867279 1.592654 1.533260 19 1 0 -0.889617 -2.095621 1.125452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113474 0.6908582 0.5919454 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.689092006152 0.513336701017 -1.120458286963 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 4.025828748375 2.262761992698 -0.270964029268 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 1.673098932105 1.540992414520 0.970943198277 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 1.104795945915 -1.145999730049 1.221413169108 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 2.958590841412 -2.939058796513 0.235524148320 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 5.137666163882 -2.153420255978 -0.852497011045 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 0.125700435555 5.300989936547 1.066965852267 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 7.459714365522 1.045107539648 -2.018665904911 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 4.398839882803 4.280069209176 -0.468687964278 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 C10 Shell 10 SP 6 bf 28 - 31 -0.081103616759 3.336640406635 1.608311918103 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 C11 Shell 11 SP 6 bf 32 - 35 -1.193549441073 -1.973648773262 2.089339815503 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 36 - 36 2.526652376848 -4.940567903023 0.446175699805 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 37 - 37 6.534366539590 -3.493869130529 -1.557096517501 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 H14 Shell 14 S 6 bf 38 - 38 -2.356853519403 -0.886041473848 3.380992193770 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.749096024566 -0.318551058845 -1.141003389479 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 O16 Shell 16 SP 6 bf 48 - 51 -2.757664458885 2.242158250779 -1.046853454087 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 O17 Shell 17 SP 6 bf 52 - 55 -6.151004072095 -1.230661412451 -0.316589577020 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 H18 Shell 18 S 6 bf 56 - 56 -1.638920138601 3.009679977829 2.897441511982 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 -1.681132781475 -3.960149675300 2.126796077183 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 337.3162388998 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) = -0.372778240171E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28449 -0.16339 0.35597 0.19455 2 1PX -0.00475 -0.10053 0.04687 -0.03777 -0.05233 3 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 4 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 5 2 C 1S 0.01235 0.31334 -0.14636 0.12573 0.39194 6 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02506 7 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 8 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 9 3 C 1S 0.04703 0.38666 -0.09378 -0.29622 0.27741 10 1PX -0.02075 0.01402 -0.05371 0.17129 0.05059 11 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 12 1PZ 0.00198 -0.02347 0.01598 -0.07351 -0.03552 13 4 C 1S 0.06749 0.38694 -0.10599 -0.27090 -0.31984 14 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 15 1PY 0.00787 0.04435 0.00588 -0.07191 0.19085 16 1PZ -0.00165 -0.03435 0.01765 -0.06424 -0.00616 17 5 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36895 18 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 19 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 21 6 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14888 22 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 23 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 24 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 25 7 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 26 8 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 27 9 H 1S 0.00348 0.09744 -0.04401 0.02714 0.18068 28 10 C 1S 0.03903 0.20251 0.00423 -0.35199 0.29780 29 1PX -0.00704 0.05692 -0.03669 -0.04906 0.08985 30 1PY -0.02376 -0.08028 0.00042 0.08843 -0.01650 31 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 32 11 C 1S 0.09248 0.17710 -0.02935 -0.29949 -0.30796 33 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10423 34 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 35 1PZ -0.02721 -0.03524 0.00458 0.01835 0.03989 36 12 H 1S 0.00777 0.09560 -0.04690 0.04020 -0.16973 37 13 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 38 14 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09489 39 15 S 1S 0.62413 -0.03483 0.04120 0.03671 -0.00784 40 1PX -0.15322 0.15557 0.28715 -0.00746 -0.03910 41 1PY 0.12469 0.09537 0.32012 0.08975 0.01915 42 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 43 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 44 1D+1 -0.02966 0.01633 0.02716 -0.00320 -0.00484 45 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 46 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 47 1D-2 0.07479 -0.00616 0.00818 0.01074 0.00621 48 16 O 1S 0.40301 0.17225 0.59208 0.15135 0.03339 49 1PX -0.10522 0.01917 -0.04834 -0.06495 0.01665 50 1PY -0.21446 -0.04576 -0.17578 -0.05217 0.01446 51 1PZ 0.01634 0.01604 -0.00723 -0.04666 0.01550 52 17 O 1S 0.47653 -0.24403 -0.49700 -0.03440 0.04954 53 1PX 0.23622 -0.07413 -0.13657 -0.01029 0.00386 54 1PY 0.11709 -0.02569 -0.02515 0.01212 0.00986 55 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 56 18 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 57 19 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S -0.25337 0.30969 0.09791 -0.16778 0.18873 2 1PX 0.03509 0.12680 0.06213 -0.05787 0.07495 3 1PY -0.20858 -0.13696 -0.22855 -0.06903 0.10495 4 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 5 2 C 1S -0.29640 -0.17197 -0.28256 0.08111 -0.10916 6 1PX -0.14321 0.15736 -0.06829 -0.15534 0.19429 7 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 8 1PZ 0.07047 -0.08486 0.03767 0.08280 -0.10094 9 3 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 10 1PX -0.14443 -0.18321 -0.10338 0.08940 -0.12489 11 1PY 0.13547 0.11249 -0.28260 0.08297 -0.06004 12 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 13 4 C 1S -0.15308 -0.16655 0.20026 -0.16262 0.13015 14 1PX 0.14889 -0.23833 0.02314 -0.05170 0.10686 15 1PY 0.04239 -0.03094 0.31807 0.09735 -0.10792 16 1PZ -0.06094 0.10571 0.00152 0.00068 -0.07645 17 5 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 18 1PX 0.17807 0.11895 0.02563 0.16423 -0.19338 19 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 20 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 21 6 C 1S 0.30818 0.26573 0.10561 0.14540 -0.19176 22 1PX -0.08556 0.18384 0.14761 0.00134 -0.05211 23 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 24 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 25 7 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13065 26 8 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 27 9 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06185 28 10 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20961 29 1PX 0.01654 -0.09878 0.03094 0.14313 -0.11432 30 1PY 0.00057 0.04045 -0.18318 -0.06415 0.09306 31 1PZ -0.00078 0.05377 0.00329 -0.01970 0.09787 32 11 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 33 1PX -0.03949 -0.09165 0.07832 -0.16433 0.11442 34 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 35 1PZ 0.01143 0.05288 -0.03180 0.01546 -0.11700 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 37 13 H 1S 0.15553 0.17755 0.05646 0.11268 -0.16631 38 14 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 39 15 S 1S -0.03711 0.01418 0.00795 0.41392 0.31697 40 1PX -0.04397 0.04526 -0.00498 0.07479 0.00701 41 1PY 0.01865 -0.04692 0.01637 -0.03753 -0.00532 42 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 43 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 47 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05050 -0.04618 -0.03670 -0.41145 -0.30345 49 1PX 0.03125 0.04679 -0.00922 -0.08625 -0.05600 50 1PY 0.03600 0.02006 -0.03590 -0.24659 -0.16209 51 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 52 17 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29641 53 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 54 1PY 0.00847 -0.01254 0.00732 0.05159 0.06851 55 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 56 18 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17108 57 19 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.04183 -0.02306 -0.19246 -0.01158 -0.01725 2 1PX 0.32493 -0.00227 -0.13979 0.00300 0.14043 3 1PY 0.04234 0.31659 -0.03664 -0.02905 0.02782 4 1PZ -0.16629 0.00452 0.07112 -0.09383 -0.02216 5 2 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 6 1PX -0.00478 0.25132 0.03362 -0.08447 -0.05738 7 1PY 0.27969 0.06210 0.22375 0.04683 0.00831 8 1PZ 0.00071 -0.12403 -0.01628 -0.08630 0.08611 9 3 C 1S 0.09592 -0.01551 -0.21243 -0.01719 0.06751 10 1PX -0.11851 -0.18830 0.11581 -0.07690 0.14035 11 1PY 0.14140 -0.20250 -0.13188 -0.00399 -0.14858 12 1PZ 0.05577 0.10835 -0.04904 -0.23941 0.02314 13 4 C 1S 0.10299 -0.02736 0.21074 0.00370 0.03514 14 1PX -0.15024 -0.07587 -0.14925 -0.06067 0.17247 15 1PY -0.07303 0.27014 -0.03601 -0.01853 0.08694 16 1PZ 0.06406 0.05656 0.06072 -0.23563 0.05458 17 5 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 18 1PX -0.12527 0.20478 0.06593 -0.09695 -0.06561 19 1PY -0.25010 -0.18299 0.20865 0.02375 -0.07553 20 1PZ 0.05739 -0.09876 -0.03372 -0.08258 0.11038 21 6 C 1S 0.03269 -0.03112 0.18268 0.00426 -0.02844 22 1PX 0.27513 -0.12697 0.10999 0.00955 0.16906 23 1PY -0.18980 -0.27659 -0.12774 0.00342 -0.10031 24 1PZ -0.14156 0.06506 -0.05647 -0.09730 -0.02892 25 7 H 1S -0.06891 -0.22919 0.17240 0.00518 -0.01021 26 8 H 1S 0.25657 0.03838 -0.20745 0.01931 0.09043 27 9 H 1S 0.17838 0.10807 0.25045 0.03101 0.00009 28 10 C 1S -0.05903 -0.05715 0.02328 -0.05254 -0.03551 29 1PX 0.23428 -0.18034 -0.20859 -0.08214 -0.13002 30 1PY -0.11900 -0.26779 0.27718 -0.01641 0.03434 31 1PZ -0.09851 0.13156 0.08000 -0.24778 0.06104 32 11 C 1S -0.07090 -0.06154 -0.02578 -0.06327 -0.01150 33 1PX 0.25878 -0.06940 0.28163 -0.06732 -0.09026 34 1PY 0.00765 0.30592 0.17538 -0.00297 -0.04046 35 1PZ -0.12398 0.06832 -0.11833 -0.26249 0.15586 36 12 H 1S 0.17876 0.11331 -0.24417 -0.01022 0.07233 37 13 H 1S 0.25361 0.03097 0.21562 0.02953 0.12423 38 14 H 1S -0.18725 0.13681 -0.10474 -0.11335 0.08603 39 15 S 1S 0.00361 -0.03349 0.02013 0.07740 -0.01229 40 1PX -0.01563 0.05018 -0.02916 0.20605 -0.31405 41 1PY 0.03578 0.00324 0.01831 -0.30814 -0.12390 42 1PZ -0.10652 0.12519 -0.02459 0.27354 0.02471 43 1D 0 -0.01297 0.00984 -0.00221 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0.00000 41 42 43 44 45 41 1PY 0.82766 42 1PZ 0.00000 0.81834 43 1D 0 0.00000 0.00000 0.07276 44 1D+1 0.00000 0.00000 0.00000 0.05374 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04770 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00000 0.20282 48 16 O 1S 0.00000 0.00000 1.88482 49 1PX 0.00000 0.00000 0.00000 1.62246 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50554 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62598 52 17 O 1S 0.00000 1.87490 53 1PX 0.00000 0.00000 1.49497 54 1PY 0.00000 0.00000 0.00000 1.62549 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63783 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85241 57 19 H 1S 0.00000 0.82331 Gross orbital populations: 1 1 1 C 1S 1.10554 2 1PX 1.06684 3 1PY 0.98728 4 1PZ 1.06149 5 2 C 1S 1.10996 6 1PX 0.96135 7 1PY 1.05514 8 1PZ 0.94333 9 3 C 1S 1.08698 10 1PX 0.99505 11 1PY 0.97832 12 1PZ 1.08221 13 4 C 1S 1.08877 14 1PX 0.90551 15 1PY 0.92934 16 1PZ 0.87187 17 5 C 1S 1.11340 18 1PX 1.01336 19 1PY 1.07768 20 1PZ 1.05536 21 6 C 1S 1.10838 22 1PX 0.99900 23 1PY 1.00228 24 1PZ 0.94544 25 7 H 1S 0.85223 26 8 H 1S 0.84551 27 9 H 1S 0.85668 28 10 C 1S 1.13750 29 1PX 0.96649 30 1PY 1.06761 31 1PZ 0.91754 32 11 C 1S 1.12853 33 1PX 1.08292 34 1PY 1.17446 35 1PZ 1.15755 36 12 H 1S 0.83941 37 13 H 1S 0.85873 38 14 H 1S 0.82142 39 15 S 1S 1.88047 40 1PX 0.80203 41 1PY 0.82766 42 1PZ 0.81834 43 1D 0 0.07276 44 1D+1 0.05374 45 1D-1 0.04770 46 1D+2 0.09634 47 1D-2 0.20282 48 16 O 1S 1.88482 49 1PX 1.62246 50 1PY 1.50554 51 1PZ 1.62598 52 17 O 1S 1.87490 53 1PX 1.49497 54 1PY 1.62549 55 1PZ 1.63783 56 18 H 1S 0.85241 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795483 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259800 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055098 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856678 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089137 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543465 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839413 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821417 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801849 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638807 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633184 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.221145 2 C -0.069772 3 C -0.142562 4 C 0.204517 5 C -0.259800 6 C -0.055098 7 H 0.147765 8 H 0.154487 9 H 0.143322 10 C -0.089137 11 C -0.543465 12 H 0.160587 13 H 0.141272 14 H 0.178583 15 S 1.198151 16 O -0.638807 17 O -0.633184 18 H 0.147593 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066659 2 C 0.073550 3 C -0.142562 4 C 0.204517 5 C -0.099212 6 C 0.086175 10 C 0.206222 11 C -0.188190 15 S 1.198151 16 O -0.638807 17 O -0.633184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373162388998D+02 E-N=-6.031492770289D+02 KE=-3.430471664877D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903631 2 O -1.101676 -1.079846 3 O -1.080561 -0.893064 4 O -1.018450 -1.014049 5 O -0.992432 -1.003332 6 O -0.905683 -0.908851 7 O -0.848907 -0.859794 8 O -0.775896 -0.777238 9 O -0.747678 -0.660448 10 O -0.716777 -0.679376 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561412 -0.453689 15 O -0.544897 -0.420809 16 O -0.540172 -0.425708 17 O -0.531518 -0.525534 18 O -0.518624 -0.427109 19 O -0.513119 -0.530803 20 O -0.496814 -0.469510 21 O -0.481656 -0.445771 22 O -0.457806 -0.442639 23 O -0.443671 -0.332511 24 O -0.436215 -0.436625 25 O -0.427615 -0.277546 26 O -0.401411 -0.384027 27 O -0.380388 -0.366193 28 O -0.343876 -0.288713 29 O -0.312835 -0.335546 30 V -0.038823 -0.289051 31 V -0.013121 -0.177997 32 V 0.022819 -0.163621 33 V 0.030636 -0.238920 34 V 0.040733 -0.195660 35 V 0.088662 -0.205861 36 V 0.100917 -0.068898 37 V 0.138643 -0.214490 38 V 0.140114 -0.210250 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179584 -0.216214 42 V 0.185502 -0.207823 43 V 0.189862 -0.214366 44 V 0.203148 -0.217395 45 V 0.205689 -0.239005 46 V 0.209841 -0.244581 47 V 0.210875 -0.255886 48 V 0.212360 -0.238424 49 V 0.219695 -0.221973 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256055 53 V 0.279215 -0.063813 54 V 0.288616 -0.119637 55 V 0.294511 -0.095717 56 V 0.299855 -0.102749 57 V 0.331061 -0.035810 Total kinetic energy from orbitals=-3.430471664877D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000723 -0.000002757 -0.000000849 2 6 -0.000001995 0.000001410 0.000002271 3 6 0.000007151 -0.000007980 0.000000677 4 6 0.000001423 0.000002343 -0.000002174 5 6 -0.000000908 -0.000000085 0.000000490 6 6 0.000000733 0.000001925 -0.000000137 7 1 0.000002487 0.000001635 0.000002227 8 1 -0.000000116 0.000000039 0.000000084 9 1 0.000000040 -0.000000103 0.000000009 10 6 -0.000015171 0.000000653 -0.000011681 11 6 -0.000004219 0.000003012 -0.000001316 12 1 -0.000000034 0.000000038 -0.000000059 13 1 0.000000169 -0.000000214 -0.000000150 14 1 0.000000256 -0.000000718 -0.000001164 15 16 0.000001631 -0.000009351 0.000004062 16 8 0.000006041 0.000009237 0.000005446 17 8 0.000000628 -0.000000076 0.000000440 18 1 0.000001398 -0.000000182 0.000002652 19 1 -0.000000235 0.000001174 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015171 RMS 0.000003825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014795 RMS 0.000003983 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01037 0.01308 0.01590 0.01724 0.01846 Eigenvalues --- 0.01935 0.02026 0.02087 0.02187 0.02390 Eigenvalues --- 0.02461 0.02478 0.02892 0.02918 0.04551 Eigenvalues --- 0.05860 0.07368 0.12349 0.15765 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19332 0.21230 0.21998 0.22422 0.24349 Eigenvalues --- 0.24698 0.24838 0.25000 0.34058 0.34739 Eigenvalues --- 0.34794 0.34899 0.35083 0.35341 0.35388 Eigenvalues --- 0.35493 0.35542 0.35683 0.37006 0.38077 Eigenvalues --- 0.50622 0.50873 0.51674 0.53325 0.94201 Eigenvalues --- 1.06538 RFO step: Lambda=-1.71056326D-08 EMin= 1.03746159D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036802 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R2 2.73632 0.00000 0.00000 0.00000 0.00000 2.73632 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 -0.00001 -0.00001 2.75655 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 -0.00001 0.00000 -0.00002 -0.00002 2.75781 R7 2.58995 0.00000 0.00000 0.00001 0.00001 2.58995 R8 2.76109 0.00000 0.00000 0.00000 0.00000 2.76108 R9 2.59243 0.00000 0.00000 0.00000 0.00000 2.59243 R10 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92578 -0.00001 0.00000 -0.00013 -0.00013 3.92566 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04831 R16 2.05050 0.00000 0.00000 0.00000 0.00000 2.05049 R17 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R18 2.74755 0.00001 0.00000 0.00001 0.00001 2.74756 R19 2.69829 0.00000 0.00000 0.00000 0.00000 2.69829 R20 4.17111 0.00000 0.00000 -0.00010 -0.00010 4.17100 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 -0.00001 -0.00001 2.12386 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00001 0.00001 2.06226 A8 2.10299 0.00001 0.00000 0.00003 0.00003 2.10302 A9 2.11015 -0.00001 0.00000 -0.00005 -0.00005 2.11011 A10 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A11 2.12252 -0.00001 0.00000 -0.00003 -0.00003 2.12249 A12 2.10302 0.00000 0.00000 0.00001 0.00001 2.10304 A13 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13122 0.00000 0.00000 0.00002 0.00002 2.13123 A20 1.67302 -0.00001 0.00000 -0.00006 -0.00006 1.67297 A21 2.16438 0.00000 0.00000 -0.00003 -0.00003 2.16435 A22 1.72893 0.00001 0.00000 0.00010 0.00010 1.72903 A23 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A24 2.14662 0.00000 0.00000 0.00001 0.00001 2.14663 A25 2.12637 0.00000 0.00000 0.00000 0.00000 2.12637 A26 1.94796 0.00000 0.00000 0.00000 0.00000 1.94797 A27 2.24693 0.00000 0.00000 0.00000 0.00000 2.24693 A28 2.12825 -0.00001 0.00000 -0.00010 -0.00010 2.12815 A29 1.87620 -0.00001 0.00000 0.00002 0.00002 1.87623 D1 0.02044 0.00000 0.00000 0.00002 0.00002 0.02046 D2 -3.13280 0.00000 0.00000 -0.00001 -0.00001 -3.13280 D3 -3.12318 0.00000 0.00000 0.00002 0.00002 -3.12316 D4 0.00677 0.00000 0.00000 -0.00001 -0.00001 0.00676 D5 0.00485 0.00000 0.00000 0.00004 0.00004 0.00489 D6 -3.13758 0.00000 0.00000 0.00000 0.00000 -3.13758 D7 -3.13479 0.00000 0.00000 0.00003 0.00003 -3.13476 D8 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D9 -0.02957 0.00000 0.00000 -0.00009 -0.00009 -0.02966 D10 -3.03854 0.00000 0.00000 0.00001 0.00001 -3.03853 D11 3.12318 0.00000 0.00000 -0.00006 -0.00006 3.12312 D12 0.11421 0.00000 0.00000 0.00004 0.00004 0.11425 D13 0.01412 0.00000 0.00000 0.00010 0.00010 0.01422 D14 -3.00419 0.00000 0.00000 0.00023 0.00023 -3.00396 D15 3.02252 0.00000 0.00000 0.00000 0.00000 3.02252 D16 0.00421 0.00000 0.00000 0.00013 0.00013 0.00434 D17 0.10159 0.00000 0.00000 0.00009 0.00009 0.10168 D18 1.92637 0.00001 0.00000 0.00018 0.00018 1.92655 D19 -2.88354 0.00000 0.00000 0.00015 0.00015 -2.88339 D20 -2.90371 0.00000 0.00000 0.00020 0.00020 -2.90351 D21 -1.07893 0.00001 0.00000 0.00029 0.00029 -1.07864 D22 0.39435 0.00000 0.00000 0.00025 0.00025 0.39460 D23 0.01002 0.00000 0.00000 -0.00005 -0.00005 0.00997 D24 3.13208 0.00000 0.00000 -0.00001 -0.00001 3.13207 D25 3.02977 0.00000 0.00000 -0.00018 -0.00018 3.02960 D26 -0.13135 0.00000 0.00000 -0.00014 -0.00014 -0.13149 D27 -0.49639 0.00000 0.00000 -0.00005 -0.00005 -0.49644 D28 3.04828 0.00000 0.00000 -0.00010 -0.00010 3.04819 D29 2.77212 0.00000 0.00000 0.00008 0.00008 2.77220 D30 0.03361 0.00000 0.00000 0.00003 0.00003 0.03364 D31 -0.02013 0.00000 0.00000 -0.00002 -0.00002 -0.02015 D32 3.12233 0.00000 0.00000 0.00002 0.00002 3.12235 D33 -3.14134 0.00000 0.00000 -0.00006 -0.00006 -3.14140 D34 0.00113 0.00000 0.00000 -0.00002 -0.00002 0.00111 D35 0.98859 0.00000 0.00000 -0.00032 -0.00032 0.98827 D36 -3.13250 0.00000 0.00000 -0.00029 -0.00029 -3.13279 D37 1.82030 0.00000 0.00000 0.00003 0.00003 1.82033 D38 1.33177 0.00000 0.00000 -0.00006 -0.00006 1.33171 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-8.552621D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,16) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1829 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9393 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1583 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4924 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9028 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6113 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4944 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6461 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5296 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1096 -DE/DX = 0.0 ! ! A20 A(3,10,16) 95.8573 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0098 -DE/DX = 0.0 ! ! A22 A(7,10,16) 99.0602 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3442 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.9923 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.8318 -DE/DX = 0.0 ! ! A26 A(14,11,19) 111.6102 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7397 -DE/DX = 0.0 ! ! A28 A(10,16,15) 121.9399 -DE/DX = 0.0 ! ! A29 A(15,16,18) 107.4986 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1711 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.496 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9449 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3879 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7701 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6103 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6944 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0958 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.9453 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.544 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8088 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.1273 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.1775 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2414 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.8207 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 110.3729 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.2144 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.3703 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -61.8181 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 22.5946 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5742 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4551 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5932 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.5259 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4409 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 174.6537 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.831 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 1.9256 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1535 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8966 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9856 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,16,15) 56.6419 -DE/DX = 0.0 ! ! D36 D(7,10,16,15) -179.4791 -DE/DX = 0.0 ! ! D37 D(17,15,16,10) 104.2957 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) 76.3046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309598 0.108359 0.000000 2 6 0 -0.570563 1.034115 0.449533 3 6 0 -1.815574 0.652171 1.106722 4 6 0 -2.116307 -0.769724 1.239265 5 6 0 -1.135321 -1.718570 0.717555 6 6 0 0.017796 -1.302828 0.141799 7 1 0 -2.634422 2.641876 1.157535 8 1 0 1.246571 0.389760 -0.475311 9 1 0 -0.373174 2.101628 0.344902 10 6 0 -2.743858 1.602387 1.444003 11 6 0 -3.332539 -1.207697 1.698552 12 1 0 -1.363893 -2.777723 0.829027 13 1 0 0.756898 -2.012163 -0.231059 14 1 0 -3.948133 -0.632160 2.382065 15 16 0 -4.684876 -0.331857 -0.010872 16 8 0 -4.160233 1.023212 0.038950 17 8 0 -5.955911 -0.814525 0.425389 18 1 0 -3.568219 1.429367 2.126181 19 1 0 -3.590557 -2.258908 1.718373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503365 1.459381 0.000000 5 C 2.437282 2.822776 2.496920 1.461104 0.000000 6 C 1.448000 2.429438 2.848569 2.458257 1.354258 7 H 4.052882 2.710291 2.152213 3.451686 4.631887 8 H 1.087670 2.138342 3.456649 3.948813 3.397263 9 H 2.135007 1.090639 2.182158 3.476070 3.913266 10 C 3.693353 2.456647 1.370540 2.462245 3.760834 11 C 4.228740 3.770183 2.471954 1.371855 2.459901 12 H 3.437634 3.911968 3.470634 2.183227 1.089255 13 H 2.179468 3.391927 3.937759 3.458441 2.136951 14 H 4.934661 4.233100 2.797108 2.163447 3.444240 15 S 5.013849 4.359521 3.232680 2.890003 3.879809 16 O 4.562660 3.613091 2.602928 2.972038 4.138595 17 O 6.347383 5.693859 4.444975 3.925170 4.913323 18 H 4.615536 3.457357 2.171427 2.780408 4.220513 19 H 4.875240 4.644816 3.463966 2.149564 2.705880 6 7 8 9 10 6 C 0.000000 7 H 4.860727 0.000000 8 H 2.180726 4.774968 0.000000 9 H 3.432846 2.462820 2.495359 0.000000 10 C 4.214587 1.083779 4.591052 2.660340 0.000000 11 C 3.695575 3.949592 5.314678 4.641319 2.882345 12 H 2.134634 5.576219 4.306828 5.002396 4.633342 13 H 1.090161 5.923624 2.463468 4.304889 5.303404 14 H 4.604040 3.734250 6.016134 4.940037 2.706185 15 S 4.804292 3.796396 5.993204 4.963789 3.102501 16 O 4.782987 2.489860 5.468021 3.949481 2.077435 17 O 6.000337 4.849230 7.357806 6.298998 4.146845 18 H 4.925664 1.811196 5.570525 3.719301 1.083916 19 H 4.052146 5.024581 5.935107 5.590371 3.962547 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592827 2.491509 0.000000 14 H 1.085075 3.700495 5.556091 0.000000 15 S 2.349051 4.209111 5.699545 2.521729 0.000000 16 O 2.901088 4.784438 5.784858 2.876705 1.453941 17 O 2.942382 5.010359 6.850333 2.809450 1.427873 18 H 2.681887 4.923542 6.008939 2.111801 2.985938 19 H 1.082594 2.453189 4.770905 1.792946 2.810934 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 2.207255 3.691723 0.000000 19 H 3.730590 3.058259 3.710819 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 3.010538 0.271646 -0.592921 2 6 0 2.130377 1.197402 -0.143388 3 6 0 0.885366 0.815458 0.513801 4 6 0 0.584633 -0.606437 0.646344 5 6 0 1.565619 -1.555283 0.124634 6 6 0 2.718736 -1.139541 -0.451122 7 1 0 0.066518 2.805163 0.564614 8 1 0 3.947511 0.553047 -1.068232 9 1 0 2.327766 2.264915 -0.248019 10 6 0 -0.042918 1.765674 0.851082 11 6 0 -0.631599 -1.044410 1.105631 12 1 0 1.337047 -2.614436 0.236106 13 1 0 3.457838 -1.848876 -0.823980 14 1 0 -1.247193 -0.468873 1.789144 15 16 0 -1.983936 -0.168570 -0.603793 16 8 0 -1.459293 1.186499 -0.553971 17 8 0 -3.254971 -0.651238 -0.167532 18 1 0 -0.867279 1.592654 1.533260 19 1 0 -0.889617 -2.095621 1.125452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113474 0.6908582 0.5919454 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.30959752,0.10835913,0. |C,-0.57056348,1.03411513,0.449533|C,-1.81557448,0.65217113,1.106722|C ,-2.11630748,-0.76972387,1.239265|C,-1.13532148,-1.71856987,0.717555|C ,0.01779552,-1.30282787,0.141799|H,-2.63442248,2.64187613,1.157535|H,1 .24657052,0.38976013,-0.475311|H,-0.37317448,2.10162813,0.344902|C,-2. 74385848,1.60238713,1.444003|C,-3.33253948,-1.20769687,1.698552|H,-1.3 6389348,-2.77772287,0.829027|H,0.75689752,-2.01216287,-0.231059|H,-3.9 4813348,-0.63215987,2.382065|S,-4.68487648,-0.33185687,-0.010872|O,-4. 16023348,1.02321213,0.03895|O,-5.95591148,-0.81452487,0.425389|H,-3.56 821948,1.42936713,2.126181|H,-3.59055748,-2.25890787,1.718373||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=6.699e-009|RMSF=3.825e- 006|Dipole=1.1096706,0.2197024,-0.1496117|PG=C01 [X(C8H8O2S1)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:16:54 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\exo\IRC calcs\E3_exo_IRCTSE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.30959752,0.10835913,0. C,0,-0.57056348,1.03411513,0.449533 C,0,-1.81557448,0.65217113,1.106722 C,0,-2.11630748,-0.76972387,1.239265 C,0,-1.13532148,-1.71856987,0.717555 C,0,0.01779552,-1.30282787,0.141799 H,0,-2.63442248,2.64187613,1.157535 H,0,1.24657052,0.38976013,-0.475311 H,0,-0.37317448,2.10162813,0.344902 C,0,-2.74385848,1.60238713,1.444003 C,0,-3.33253948,-1.20769687,1.698552 H,0,-1.36389348,-2.77772287,0.829027 H,0,0.75689752,-2.01216287,-0.231059 H,0,-3.94813348,-0.63215987,2.382065 S,0,-4.68487648,-0.33185687,-0.010872 O,0,-4.16023348,1.02321213,0.03895 O,0,-5.95591148,-0.81452487,0.425389 H,0,-3.56821948,1.42936713,2.126181 H,0,-3.59055748,-2.25890787,1.718373 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3719 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.0774 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.2073 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1829 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8777 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9393 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6885 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3092 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9992 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.1583 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4924 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.9028 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5123 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6113 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4944 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6094 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0024 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3785 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8243 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6461 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5296 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.1096 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 95.8573 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.0098 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 99.0602 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3442 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.9923 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 121.8318 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 111.6102 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7397 calculate D2E/DX2 analytically ! ! A28 A(10,16,15) 121.9399 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 107.4986 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1711 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.496 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9449 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3879 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2781 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7701 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6103 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3415 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.6944 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.0958 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.9453 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.544 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8088 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.1273 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.1775 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2414 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.8207 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 110.3729 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.2144 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.3703 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -61.8181 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 22.5946 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.5742 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.4551 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.5932 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.5259 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -28.4409 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 174.6537 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 158.831 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 1.9256 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1535 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8966 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.9856 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.0645 calculate D2E/DX2 analytically ! ! D35 D(3,10,16,15) 56.6419 calculate D2E/DX2 analytically ! ! D36 D(7,10,16,15) -179.4791 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,10) 104.2957 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) 76.3046 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.309598 0.108359 0.000000 2 6 0 -0.570563 1.034115 0.449533 3 6 0 -1.815574 0.652171 1.106722 4 6 0 -2.116307 -0.769724 1.239265 5 6 0 -1.135321 -1.718570 0.717555 6 6 0 0.017796 -1.302828 0.141799 7 1 0 -2.634422 2.641876 1.157535 8 1 0 1.246571 0.389760 -0.475311 9 1 0 -0.373174 2.101628 0.344902 10 6 0 -2.743858 1.602387 1.444003 11 6 0 -3.332539 -1.207697 1.698552 12 1 0 -1.363893 -2.777723 0.829027 13 1 0 0.756898 -2.012163 -0.231059 14 1 0 -3.948133 -0.632160 2.382065 15 16 0 -4.684876 -0.331857 -0.010872 16 8 0 -4.160233 1.023212 0.038950 17 8 0 -5.955911 -0.814525 0.425389 18 1 0 -3.568219 1.429367 2.126181 19 1 0 -3.590557 -2.258908 1.718373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354174 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862136 2.503365 1.459381 0.000000 5 C 2.437282 2.822776 2.496920 1.461104 0.000000 6 C 1.448000 2.429438 2.848569 2.458257 1.354258 7 H 4.052882 2.710291 2.152213 3.451686 4.631887 8 H 1.087670 2.138342 3.456649 3.948813 3.397263 9 H 2.135007 1.090639 2.182158 3.476070 3.913266 10 C 3.693353 2.456647 1.370540 2.462245 3.760834 11 C 4.228740 3.770183 2.471954 1.371855 2.459901 12 H 3.437634 3.911968 3.470634 2.183227 1.089255 13 H 2.179468 3.391927 3.937759 3.458441 2.136951 14 H 4.934661 4.233100 2.797108 2.163447 3.444240 15 S 5.013849 4.359521 3.232680 2.890003 3.879809 16 O 4.562660 3.613091 2.602928 2.972038 4.138595 17 O 6.347383 5.693859 4.444975 3.925170 4.913323 18 H 4.615536 3.457357 2.171427 2.780408 4.220513 19 H 4.875240 4.644816 3.463966 2.149564 2.705880 6 7 8 9 10 6 C 0.000000 7 H 4.860727 0.000000 8 H 2.180726 4.774968 0.000000 9 H 3.432846 2.462820 2.495359 0.000000 10 C 4.214587 1.083779 4.591052 2.660340 0.000000 11 C 3.695575 3.949592 5.314678 4.641319 2.882345 12 H 2.134634 5.576219 4.306828 5.002396 4.633342 13 H 1.090161 5.923624 2.463468 4.304889 5.303404 14 H 4.604040 3.734250 6.016134 4.940037 2.706185 15 S 4.804292 3.796396 5.993204 4.963789 3.102501 16 O 4.782987 2.489860 5.468021 3.949481 2.077435 17 O 6.000337 4.849230 7.357806 6.298998 4.146845 18 H 4.925664 1.811196 5.570525 3.719301 1.083916 19 H 4.052146 5.024581 5.935107 5.590371 3.962547 11 12 13 14 15 11 C 0.000000 12 H 2.663949 0.000000 13 H 4.592827 2.491509 0.000000 14 H 1.085075 3.700495 5.556091 0.000000 15 S 2.349051 4.209111 5.699545 2.521729 0.000000 16 O 2.901088 4.784438 5.784858 2.876705 1.453941 17 O 2.942382 5.010359 6.850333 2.809450 1.427873 18 H 2.681887 4.923542 6.008939 2.111801 2.985938 19 H 1.082594 2.453189 4.770905 1.792946 2.810934 16 17 18 19 16 O 0.000000 17 O 2.598282 0.000000 18 H 2.207255 3.691723 0.000000 19 H 3.730590 3.058259 3.710819 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 3.010538 0.271646 -0.592921 2 6 0 2.130377 1.197402 -0.143388 3 6 0 0.885366 0.815458 0.513801 4 6 0 0.584633 -0.606437 0.646344 5 6 0 1.565619 -1.555283 0.124634 6 6 0 2.718736 -1.139541 -0.451122 7 1 0 0.066518 2.805163 0.564614 8 1 0 3.947511 0.553047 -1.068232 9 1 0 2.327766 2.264915 -0.248019 10 6 0 -0.042918 1.765674 0.851082 11 6 0 -0.631599 -1.044410 1.105631 12 1 0 1.337047 -2.614436 0.236106 13 1 0 3.457838 -1.848876 -0.823980 14 1 0 -1.247193 -0.468873 1.789144 15 16 0 -1.983936 -0.168570 -0.603793 16 8 0 -1.459293 1.186499 -0.553971 17 8 0 -3.254971 -0.651238 -0.167532 18 1 0 -0.867279 1.592654 1.533260 19 1 0 -0.889617 -2.095621 1.125452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113474 0.6908582 0.5919454 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.689092006152 0.513336701017 -1.120458286963 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 4.025828748375 2.262761992698 -0.270964029268 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 1.673098932105 1.540992414520 0.970943198277 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 1.104795945915 -1.145999730049 1.221413169108 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 2.958590841412 -2.939058796513 0.235524148320 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 5.137666163882 -2.153420255978 -0.852497011045 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 0.125700435555 5.300989936547 1.066965852267 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 7.459714365522 1.045107539648 -2.018665904911 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 4.398839882803 4.280069209176 -0.468687964278 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 C10 Shell 10 SP 6 bf 28 - 31 -0.081103616759 3.336640406635 1.608311918103 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 C11 Shell 11 SP 6 bf 32 - 35 -1.193549441073 -1.973648773262 2.089339815503 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 36 - 36 2.526652376848 -4.940567903023 0.446175699805 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 37 - 37 6.534366539590 -3.493869130529 -1.557096517501 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 H14 Shell 14 S 6 bf 38 - 38 -2.356853519403 -0.886041473848 3.380992193770 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.749096024566 -0.318551058845 -1.141003389479 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 O16 Shell 16 SP 6 bf 48 - 51 -2.757664458885 2.242158250779 -1.046853454087 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 O17 Shell 17 SP 6 bf 52 - 55 -6.151004072095 -1.230661412451 -0.316589577020 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 H18 Shell 18 S 6 bf 56 - 56 -1.638920138601 3.009679977829 2.897441511982 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 -1.681132781475 -3.960149675300 2.126796077183 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 337.3162388998 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\exo\IRC calcs\E3_exo_IRCTSE_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -0.372778240279E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28449 -0.16339 0.35597 0.19455 2 1PX -0.00475 -0.10053 0.04687 -0.03777 -0.05233 3 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 4 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 5 2 C 1S 0.01235 0.31334 -0.14636 0.12573 0.39194 6 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02506 7 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 8 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 9 3 C 1S 0.04703 0.38666 -0.09378 -0.29622 0.27741 10 1PX -0.02075 0.01402 -0.05371 0.17129 0.05059 11 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 12 1PZ 0.00198 -0.02347 0.01598 -0.07351 -0.03552 13 4 C 1S 0.06749 0.38694 -0.10599 -0.27090 -0.31984 14 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 15 1PY 0.00787 0.04435 0.00588 -0.07191 0.19085 16 1PZ -0.00165 -0.03435 0.01765 -0.06424 -0.00616 17 5 C 1S 0.02044 0.31354 -0.15229 0.15303 -0.36895 18 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 19 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 21 6 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14888 22 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 23 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 24 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 25 7 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 26 8 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 27 9 H 1S 0.00348 0.09744 -0.04401 0.02714 0.18068 28 10 C 1S 0.03903 0.20251 0.00423 -0.35199 0.29780 29 1PX -0.00704 0.05692 -0.03669 -0.04906 0.08985 30 1PY -0.02376 -0.08028 0.00042 0.08843 -0.01650 31 1PZ -0.00396 -0.02788 -0.00591 0.00473 -0.03659 32 11 C 1S 0.09248 0.17710 -0.02935 -0.29949 -0.30796 33 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10423 34 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 35 1PZ -0.02721 -0.03524 0.00458 0.01835 0.03989 36 12 H 1S 0.00777 0.09560 -0.04690 0.04020 -0.16973 37 13 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 38 14 H 1S 0.05520 0.06382 -0.00560 -0.13605 -0.09489 39 15 S 1S 0.62413 -0.03483 0.04120 0.03671 -0.00784 40 1PX -0.15322 0.15557 0.28715 -0.00746 -0.03910 41 1PY 0.12469 0.09537 0.32012 0.08975 0.01915 42 1PZ 0.11732 -0.01004 -0.05770 -0.04703 -0.01498 43 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 44 1D+1 -0.02966 0.01633 0.02716 -0.00320 -0.00484 45 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 46 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 47 1D-2 0.07479 -0.00616 0.00818 0.01074 0.00621 48 16 O 1S 0.40301 0.17225 0.59208 0.15135 0.03339 49 1PX -0.10522 0.01917 -0.04834 -0.06495 0.01665 50 1PY -0.21446 -0.04576 -0.17578 -0.05217 0.01446 51 1PZ 0.01634 0.01604 -0.00723 -0.04666 0.01550 52 17 O 1S 0.47653 -0.24403 -0.49700 -0.03440 0.04954 53 1PX 0.23622 -0.07413 -0.13657 -0.01029 0.00386 54 1PY 0.11709 -0.02569 -0.02515 0.01212 0.00986 55 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 56 18 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 57 19 H 1S 0.03373 0.05443 -0.01882 -0.10067 -0.13834 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S -0.25337 0.30969 0.09791 -0.16778 0.18873 2 1PX 0.03509 0.12680 0.06213 -0.05787 0.07495 3 1PY -0.20858 -0.13696 -0.22855 -0.06903 0.10495 4 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 5 2 C 1S -0.29640 -0.17197 -0.28256 0.08111 -0.10916 6 1PX -0.14321 0.15736 -0.06829 -0.15534 0.19429 7 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 8 1PZ 0.07047 -0.08486 0.03767 0.08280 -0.10094 9 3 C 1S 0.10516 -0.20156 0.22713 0.13987 -0.15582 10 1PX -0.14443 -0.18321 -0.10338 0.08940 -0.12489 11 1PY 0.13547 0.11249 -0.28260 0.08297 -0.06004 12 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 13 4 C 1S -0.15308 -0.16655 0.20026 -0.16262 0.13015 14 1PX 0.14889 -0.23833 0.02314 -0.05170 0.10686 15 1PY 0.04239 -0.03094 0.31807 0.09735 -0.10792 16 1PZ -0.06094 0.10571 0.00152 0.00068 -0.07645 17 5 C 1S 0.26833 -0.20911 -0.29716 -0.04864 0.12729 18 1PX 0.17807 0.11895 0.02563 0.16423 -0.19338 19 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 20 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 21 6 C 1S 0.30818 0.26573 0.10561 0.14540 -0.19176 22 1PX -0.08556 0.18384 0.14761 0.00134 -0.05211 23 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 24 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 25 7 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13065 26 8 H 1S -0.12188 0.19839 0.04967 -0.12427 0.15277 27 9 H 1S -0.12272 -0.06708 -0.24895 0.04957 -0.06185 28 10 C 1S 0.37824 0.26298 -0.15397 -0.11639 0.20961 29 1PX 0.01654 -0.09878 0.03094 0.14313 -0.11432 30 1PY 0.00057 0.04045 -0.18318 -0.06415 0.09306 31 1PZ -0.00078 0.05377 0.00329 -0.01970 0.09787 32 11 C 1S -0.32728 0.32720 -0.16772 0.10095 -0.24095 33 1PX -0.03949 -0.09165 0.07832 -0.16433 0.11442 34 1PY 0.00041 0.01057 0.15467 0.00905 0.03073 35 1PZ 0.01143 0.05288 -0.03180 0.01546 -0.11700 36 12 H 1S 0.11189 -0.08052 -0.25494 -0.02143 0.06552 37 13 H 1S 0.15553 0.17755 0.05646 0.11268 -0.16631 38 14 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 39 15 S 1S -0.03711 0.01418 0.00795 0.41392 0.31697 40 1PX -0.04397 0.04526 -0.00498 0.07479 0.00701 41 1PY 0.01865 -0.04692 0.01637 -0.03753 -0.00532 42 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 43 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 47 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05050 -0.04618 -0.03670 -0.41145 -0.30345 49 1PX 0.03125 0.04679 -0.00922 -0.08625 -0.05600 50 1PY 0.03600 0.02006 -0.03590 -0.24659 -0.16209 51 1PZ 0.03224 0.06667 -0.02040 -0.03961 0.01664 52 17 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29641 53 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 54 1PY 0.00847 -0.01254 0.00732 0.05159 0.06851 55 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 56 18 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17108 57 19 H 1S -0.14468 0.15788 -0.17706 0.06746 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S 0.04183 -0.02306 -0.19246 -0.01158 -0.01725 2 1PX 0.32493 -0.00227 -0.13979 0.00300 0.14043 3 1PY 0.04234 0.31659 -0.03664 -0.02905 0.02782 4 1PZ -0.16629 0.00452 0.07112 -0.09383 -0.02216 5 2 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 6 1PX -0.00478 0.25132 0.03362 -0.08447 -0.05738 7 1PY 0.27969 0.06210 0.22375 0.04683 0.00831 8 1PZ 0.00071 -0.12403 -0.01628 -0.08630 0.08611 9 3 C 1S 0.09592 -0.01551 -0.21243 -0.01719 0.06751 10 1PX -0.11851 -0.18830 0.11581 -0.07690 0.14035 11 1PY 0.14140 -0.20250 -0.13188 -0.00399 -0.14858 12 1PZ 0.05577 0.10835 -0.04904 -0.23941 0.02314 13 4 C 1S 0.10299 -0.02736 0.21074 0.00370 0.03514 14 1PX -0.15024 -0.07587 -0.14925 -0.06067 0.17247 15 1PY -0.07303 0.27014 -0.03601 -0.01853 0.08694 16 1PZ 0.06406 0.05656 0.06072 -0.23563 0.05458 17 5 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 18 1PX -0.12527 0.20478 0.06593 -0.09695 -0.06561 19 1PY -0.25010 -0.18299 0.20865 0.02375 -0.07553 20 1PZ 0.05739 -0.09876 -0.03372 -0.08258 0.11038 21 6 C 1S 0.03269 -0.03112 0.18268 0.00426 -0.02844 22 1PX 0.27513 -0.12697 0.10999 0.00955 0.16906 23 1PY -0.18980 -0.27659 -0.12774 0.00342 -0.10031 24 1PZ 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36 37 38 39 40 36 12 H 1S 0.83941 37 13 H 1S 0.00000 0.85873 38 14 H 1S 0.00000 0.00000 0.82142 39 15 S 1S 0.00000 0.00000 0.00000 1.88047 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80203 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82766 42 1PZ 0.00000 0.81834 43 1D 0 0.00000 0.00000 0.07276 44 1D+1 0.00000 0.00000 0.00000 0.05374 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04770 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00000 0.20282 48 16 O 1S 0.00000 0.00000 1.88482 49 1PX 0.00000 0.00000 0.00000 1.62246 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50554 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62598 52 17 O 1S 0.00000 1.87490 53 1PX 0.00000 0.00000 1.49497 54 1PY 0.00000 0.00000 0.00000 1.62549 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63783 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85241 57 19 H 1S 0.00000 0.82331 Gross orbital populations: 1 1 1 C 1S 1.10554 2 1PX 1.06684 3 1PY 0.98728 4 1PZ 1.06149 5 2 C 1S 1.10996 6 1PX 0.96135 7 1PY 1.05514 8 1PZ 0.94333 9 3 C 1S 1.08698 10 1PX 0.99505 11 1PY 0.97832 12 1PZ 1.08221 13 4 C 1S 1.08877 14 1PX 0.90551 15 1PY 0.92934 16 1PZ 0.87187 17 5 C 1S 1.11340 18 1PX 1.01336 19 1PY 1.07768 20 1PZ 1.05536 21 6 C 1S 1.10838 22 1PX 0.99900 23 1PY 1.00228 24 1PZ 0.94544 25 7 H 1S 0.85223 26 8 H 1S 0.84551 27 9 H 1S 0.85668 28 10 C 1S 1.13750 29 1PX 0.96649 30 1PY 1.06761 31 1PZ 0.91754 32 11 C 1S 1.12853 33 1PX 1.08292 34 1PY 1.17446 35 1PZ 1.15755 36 12 H 1S 0.83941 37 13 H 1S 0.85873 38 14 H 1S 0.82142 39 15 S 1S 1.88047 40 1PX 0.80203 41 1PY 0.82766 42 1PZ 0.81834 43 1D 0 0.07276 44 1D+1 0.05374 45 1D-1 0.04770 46 1D+2 0.09634 47 1D-2 0.20282 48 16 O 1S 1.88482 49 1PX 1.62246 50 1PY 1.50554 51 1PZ 1.62598 52 17 O 1S 1.87490 53 1PX 1.49497 54 1PY 1.62549 55 1PZ 1.63783 56 18 H 1S 0.85241 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221145 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069772 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795483 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259799 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055098 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852235 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856678 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089137 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543466 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839413 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858728 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821417 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801849 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638807 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633184 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.221145 2 C -0.069772 3 C -0.142562 4 C 0.204517 5 C -0.259799 6 C -0.055098 7 H 0.147765 8 H 0.154487 9 H 0.143322 10 C -0.089137 11 C -0.543466 12 H 0.160587 13 H 0.141272 14 H 0.178583 15 S 1.198151 16 O -0.638807 17 O -0.633184 18 H 0.147593 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066659 2 C 0.073550 3 C -0.142562 4 C 0.204517 5 C -0.099212 6 C 0.086174 10 C 0.206222 11 C -0.188190 15 S 1.198151 16 O -0.638807 17 O -0.633184 APT charges: 1 1 C -0.439001 2 C 0.039193 3 C -0.430158 4 C 0.488938 5 C -0.407809 6 C 0.118601 7 H 0.185737 8 H 0.201005 9 H 0.161256 10 C 0.039401 11 C -0.885587 12 H 0.183926 13 H 0.172897 14 H 0.186820 15 S 1.399853 16 O -0.536318 17 O -0.835908 18 H 0.129418 19 H 0.227719 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237996 2 C 0.200449 3 C -0.430158 4 C 0.488938 5 C -0.223883 6 C 0.291499 10 C 0.354556 11 C -0.471048 15 S 1.399853 16 O -0.536318 17 O -0.835908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373162388998D+02 E-N=-6.031492770492D+02 KE=-3.430471664637D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903631 2 O -1.101676 -1.079846 3 O -1.080561 -0.893064 4 O -1.018450 -1.014049 5 O -0.992432 -1.003332 6 O -0.905683 -0.908851 7 O -0.848907 -0.859794 8 O -0.775896 -0.777238 9 O -0.747678 -0.660448 10 O -0.716777 -0.679376 11 O -0.636858 -0.621374 12 O -0.613533 -0.578995 13 O -0.593756 -0.609627 14 O -0.561412 -0.453689 15 O -0.544897 -0.420809 16 O -0.540172 -0.425708 17 O -0.531518 -0.525534 18 O -0.518624 -0.427109 19 O -0.513119 -0.530803 20 O -0.496814 -0.469510 21 O -0.481656 -0.445771 22 O -0.457806 -0.442639 23 O -0.443671 -0.332511 24 O -0.436215 -0.436625 25 O -0.427615 -0.277546 26 O -0.401411 -0.384027 27 O -0.380388 -0.366193 28 O -0.343876 -0.288713 29 O -0.312835 -0.335546 30 V -0.038823 -0.289051 31 V -0.013121 -0.177997 32 V 0.022819 -0.163621 33 V 0.030636 -0.238920 34 V 0.040733 -0.195660 35 V 0.088662 -0.205861 36 V 0.100917 -0.068898 37 V 0.138643 -0.214490 38 V 0.140114 -0.210250 39 V 0.156066 -0.225793 40 V 0.165490 -0.197082 41 V 0.179584 -0.216214 42 V 0.185502 -0.207823 43 V 0.189862 -0.214366 44 V 0.203148 -0.217395 45 V 0.205689 -0.239005 46 V 0.209841 -0.244581 47 V 0.210875 -0.255886 48 V 0.212360 -0.238424 49 V 0.219695 -0.221973 50 V 0.221229 -0.212581 51 V 0.222686 -0.224492 52 V 0.234456 -0.256055 53 V 0.279215 -0.063813 54 V 0.288616 -0.119637 55 V 0.294511 -0.095717 56 V 0.299855 -0.102749 57 V 0.331061 -0.035810 Total kinetic energy from orbitals=-3.430471664637D+01 Exact polarizability: 159.974 11.122 117.255 -17.453 0.061 47.191 Approx polarizability: 127.265 14.941 106.598 -18.810 -1.834 37.928 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 --- -351.7215 -1.4496 -0.4154 -0.1443 0.3138 0.5307 Low frequencies --- 1.3305 66.1126 96.0109 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2692892 37.4139079 41.2742893 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 -- -351.7215 66.1126 96.0109 Red. masses -- 7.2553 7.5120 5.8482 Frc consts -- 0.5288 0.0193 0.0318 IR Inten -- 33.3636 3.0370 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 2 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 3 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 4 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 5 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 6 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 7 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 8 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 9 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 10 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 11 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 12 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 13 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 14 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7813 158.3528 218.3007 Red. masses -- 4.9992 13.1321 5.5489 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9396 6.9540 38.8393 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.16 0.09 0.05 -0.04 0.03 0.02 0.10 2 6 0.17 -0.01 0.11 0.11 0.04 0.02 -0.06 -0.03 0.03 3 6 0.06 0.06 -0.06 0.11 0.03 0.01 -0.09 -0.09 -0.07 4 6 -0.03 0.08 -0.08 0.10 0.04 0.05 0.05 -0.10 0.06 5 6 -0.13 0.02 -0.16 0.07 0.05 -0.03 0.03 -0.05 -0.09 6 6 -0.04 -0.05 -0.04 0.05 0.05 -0.08 0.02 0.01 -0.06 7 1 0.11 0.09 -0.17 0.04 0.01 -0.13 -0.22 -0.13 -0.33 8 1 0.24 -0.12 0.33 0.08 0.04 -0.04 0.08 0.08 0.25 9 1 0.29 -0.02 0.22 0.12 0.04 0.06 -0.09 -0.02 0.07 10 6 0.07 0.10 -0.12 0.07 0.03 -0.05 -0.18 -0.11 -0.22 11 6 -0.03 0.14 -0.02 0.11 0.04 0.13 0.18 -0.13 0.32 12 1 -0.27 0.04 -0.32 0.07 0.05 -0.05 0.03 -0.06 -0.21 13 1 -0.11 -0.09 -0.08 0.00 0.05 -0.16 0.01 0.05 -0.16 14 1 0.06 0.17 0.05 0.17 0.08 0.15 0.15 -0.08 0.22 15 16 -0.03 -0.01 0.06 -0.11 -0.14 0.18 0.01 0.13 0.06 16 8 -0.16 0.04 0.10 0.12 -0.22 0.12 -0.04 0.13 -0.09 17 8 0.03 -0.25 -0.04 -0.47 0.23 -0.49 0.04 0.00 -0.08 18 1 0.06 0.16 -0.12 0.11 0.06 0.00 -0.12 -0.06 -0.13 19 1 -0.07 0.15 0.02 0.16 0.04 0.20 0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2851 291.8167 304.0048 Red. masses -- 3.7028 10.5485 10.8870 Frc consts -- 0.1249 0.5293 0.5928 IR Inten -- 8.2945 42.1465 109.5439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 2 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 3 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 4 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 5 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 6 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 7 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 8 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 9 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 10 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 11 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 12 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 13 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 14 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0502 419.6487 436.5606 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6150 4.4556 8.3235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.03 -0.10 0.08 0.07 0.05 0.13 2 6 -0.04 -0.01 0.00 0.04 0.01 -0.08 -0.06 0.01 -0.05 3 6 -0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 -0.07 -0.14 4 6 -0.05 0.01 0.04 0.06 0.15 0.03 -0.03 -0.07 0.01 5 6 -0.03 0.03 0.00 -0.03 0.04 0.07 0.08 -0.02 0.13 6 6 -0.03 0.01 0.01 -0.07 -0.09 -0.06 -0.08 0.05 -0.15 7 1 0.29 0.14 -0.30 -0.36 0.04 0.22 0.20 0.02 0.09 8 1 -0.01 0.01 0.05 0.14 -0.16 0.24 0.24 0.07 0.47 9 1 -0.05 -0.01 -0.03 0.13 -0.02 -0.16 -0.08 0.02 0.02 10 6 0.10 0.21 -0.11 -0.13 -0.01 0.09 0.09 0.01 0.03 11 6 0.03 -0.24 -0.01 0.11 -0.08 -0.06 -0.08 0.03 -0.02 12 1 -0.04 0.03 -0.03 -0.12 0.06 0.14 0.23 -0.04 0.29 13 1 -0.04 0.00 0.00 -0.20 -0.14 -0.22 -0.21 0.07 -0.48 14 1 -0.14 -0.46 0.00 -0.06 -0.31 -0.04 -0.08 0.15 -0.11 15 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 16 8 0.05 -0.04 0.09 0.01 0.00 -0.03 0.02 -0.01 0.00 17 8 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 18 1 0.06 0.48 -0.10 -0.04 -0.28 0.13 0.11 0.07 0.06 19 1 0.21 -0.29 -0.20 0.34 -0.14 -0.22 -0.13 0.04 0.13 13 14 15 A A A Frequencies -- 448.2708 489.3986 558.2155 Red. masses -- 2.8238 4.8023 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6061 0.5120 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.08 0.17 0.08 -0.11 -0.24 0.08 0.12 2 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 0.03 0.35 -0.02 3 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 0.16 -0.02 -0.06 4 6 0.09 -0.02 0.22 -0.18 0.02 0.08 0.15 -0.05 -0.05 5 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 -0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 -0.12 0.16 0.08 -0.25 0.04 0.13 7 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 0.07 -0.09 -0.12 8 1 0.08 0.03 0.12 0.18 -0.08 -0.14 -0.18 -0.17 0.07 9 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 0.01 0.33 -0.05 10 6 0.03 -0.03 -0.02 0.07 -0.20 -0.04 0.12 -0.08 -0.09 11 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 0.15 0.00 -0.09 12 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 -0.13 -0.31 0.00 13 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 -0.10 0.22 0.05 14 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 0.15 0.01 -0.10 15 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 16 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.01 17 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 1 0.07 0.08 0.05 0.15 -0.41 0.00 0.14 -0.10 -0.08 19 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 0.13 0.00 -0.11 16 17 18 A A A Frequencies -- 707.5589 712.6921 747.5025 Red. masses -- 1.4222 1.7261 1.1258 Frc consts -- 0.4195 0.5166 0.3706 IR Inten -- 21.3543 0.7122 7.5465 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 3 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 4 6 -0.05 0.01 -0.10 0.07 -0.01 0.16 0.03 0.00 0.05 5 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 7 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 8 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 9 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 10 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 11 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 12 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 13 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 14 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7901 822.3791 855.4541 Red. masses -- 1.2854 5.2310 2.8850 Frc consts -- 0.5016 2.0844 1.2439 IR Inten -- 51.7024 5.3832 28.6514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 2 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 3 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 4 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 5 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 6 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 7 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 8 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 9 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 10 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 11 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 12 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 13 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 14 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3464 897.8427 945.4782 Red. masses -- 4.4554 1.6005 1.5382 Frc consts -- 2.0950 0.7602 0.8101 IR Inten -- 84.3166 16.3226 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 2 6 0.06 0.09 -0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 3 6 0.04 0.06 0.05 0.03 0.00 0.06 0.02 0.00 -0.01 4 6 -0.02 -0.05 0.00 -0.04 0.01 -0.08 0.03 -0.02 0.02 5 6 0.06 -0.12 0.03 0.04 0.04 0.11 -0.02 0.10 0.03 6 6 0.04 -0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 7 1 0.05 0.17 0.30 0.03 -0.06 -0.10 -0.23 0.12 0.20 8 1 0.21 -0.10 0.26 0.16 -0.01 0.32 -0.01 0.03 0.11 9 1 0.25 0.07 0.09 0.22 0.00 0.42 -0.10 -0.04 -0.12 10 6 -0.06 0.11 0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 11 6 -0.10 -0.08 0.04 0.02 -0.01 0.00 0.05 -0.11 -0.05 12 1 -0.03 -0.13 -0.33 -0.31 0.04 -0.53 -0.08 0.09 -0.02 13 1 0.08 0.06 -0.08 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 14 1 0.14 -0.12 0.31 0.15 0.07 0.06 0.46 0.40 -0.05 15 16 0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 16 8 0.10 0.29 -0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 0.04 0.02 -0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 -0.08 0.04 -0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6371 962.5813 985.6932 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0113 1.4699 3.7763 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.02 0.00 0.07 -0.06 0.00 -0.12 2 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 0.04 0.01 0.07 3 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 -0.01 0.00 -0.02 4 6 0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.02 5 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 -0.05 0.01 -0.09 6 6 0.00 -0.02 0.01 0.03 0.02 0.07 0.07 0.00 0.14 7 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 0.04 -0.01 -0.01 8 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 0.23 -0.02 0.43 9 1 0.21 0.06 0.16 0.23 -0.03 0.55 -0.13 0.01 -0.28 10 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 -0.01 -0.01 0.01 11 6 0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.04 0.08 0.23 0.20 -0.02 0.32 0.18 0.01 0.38 13 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 -0.30 -0.01 -0.57 14 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 -0.01 0.05 -0.07 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 -0.01 0.05 0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 -0.06 0.01 -0.02 28 29 30 A A A Frequencies -- 1040.5404 1058.0258 1106.3704 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5032 19.8731 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 0.13 -0.05 2 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.02 -0.03 0.01 4 6 0.02 0.00 0.04 0.00 0.00 0.01 -0.01 0.04 0.01 5 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.06 0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.16 -0.02 7 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 -0.05 0.02 0.02 8 1 0.01 -0.02 0.00 -0.01 0.04 0.02 0.04 0.34 -0.02 9 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 -0.49 0.18 0.27 10 6 -0.01 0.02 -0.01 0.08 0.01 0.09 0.01 0.01 -0.01 11 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 -0.02 -0.01 12 1 0.07 -0.02 0.07 0.01 0.00 -0.01 -0.53 0.07 0.28 13 1 0.01 0.02 -0.03 0.00 0.01 0.00 -0.07 -0.29 0.03 14 1 0.43 -0.20 0.55 0.11 -0.06 0.15 0.06 0.02 0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 -0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 0.02 -0.05 -0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 -0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1166.9200 1178.5269 1194.4453 Red. masses -- 1.3700 11.5456 1.0587 Frc consts -- 1.0992 9.4481 0.8900 IR Inten -- 11.9898 266.7635 1.8193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 3 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 4 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 8 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 9 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 10 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 11 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 12 1 -0.29 0.02 0.15 -0.11 0.02 0.07 0.24 -0.08 -0.12 13 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 14 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4446 1301.9216 1322.5813 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1084 23.0342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.06 -0.01 2 6 0.00 -0.03 0.00 0.03 0.03 -0.02 -0.04 0.00 0.02 3 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 -0.04 0.03 0.02 4 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 -0.03 0.06 0.02 5 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 0.02 -0.04 -0.01 6 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 0.02 -0.02 -0.01 7 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 0.52 -0.14 -0.33 8 1 -0.03 0.08 0.02 -0.02 0.16 0.01 0.08 -0.23 -0.04 9 1 -0.57 0.11 0.29 0.12 0.00 -0.06 0.21 -0.05 -0.11 10 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 11 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 -0.02 -0.02 0.00 12 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 0.07 -0.05 -0.04 13 1 0.05 0.05 -0.03 0.13 0.15 -0.06 -0.08 -0.14 0.04 14 1 0.11 0.13 -0.01 0.33 0.51 -0.10 0.11 0.16 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 0.12 -0.61 0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 0.10 -0.04 -0.07 37 38 39 A A A Frequencies -- 1359.6760 1382.1722 1448.0948 Red. masses -- 1.9050 1.9546 6.5208 Frc consts -- 2.0750 2.2001 8.0565 IR Inten -- 7.2002 14.5405 16.7490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.04 0.14 -0.02 0.07 0.18 -0.03 2 6 -0.10 -0.06 0.05 -0.05 0.02 0.03 -0.22 -0.06 0.12 3 6 0.08 0.06 -0.05 -0.07 -0.07 0.03 0.25 0.28 -0.12 4 6 -0.04 0.09 0.03 -0.04 0.09 0.02 0.11 -0.35 -0.06 5 6 0.08 -0.09 -0.04 -0.06 0.01 0.03 -0.18 0.15 0.09 6 6 0.04 0.07 -0.02 -0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.27 0.03 0.20 -0.29 0.03 0.17 0.22 -0.02 -0.09 8 1 0.08 -0.42 -0.04 0.09 -0.15 -0.05 0.15 -0.39 -0.08 9 1 0.13 -0.09 -0.06 0.48 -0.10 -0.25 0.02 -0.05 -0.02 10 6 0.04 -0.07 -0.01 0.06 -0.05 -0.03 -0.05 -0.01 0.02 11 6 -0.06 -0.04 0.02 0.08 0.02 -0.04 -0.05 0.02 0.03 12 1 -0.21 0.01 0.11 0.45 -0.13 -0.22 0.07 0.02 -0.04 13 1 -0.28 -0.36 0.14 0.14 0.09 -0.07 0.29 0.25 -0.14 14 1 0.13 0.23 -0.02 -0.04 -0.17 0.03 -0.06 -0.04 0.00 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 0.01 0.20 -0.02 -0.02 0.12 0.02 19 1 0.11 -0.07 -0.09 -0.24 0.10 0.15 0.22 -0.09 -0.10 40 41 42 A A A Frequencies -- 1572.6833 1651.0634 1658.7851 Red. masses -- 8.3348 9.6259 9.8552 Frc consts -- 12.1459 15.4603 15.9771 IR Inten -- 140.3603 98.5005 18.0568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 -0.20 0.37 0.10 2 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 0.25 -0.26 -0.13 3 6 -0.24 0.39 0.09 -0.37 0.26 0.15 0.06 -0.09 -0.02 4 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 0.21 0.05 -0.09 5 6 0.17 0.03 -0.08 -0.03 0.02 0.01 0.32 0.13 -0.16 6 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 -0.35 -0.24 0.17 7 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 0.05 -0.02 8 1 -0.07 0.08 0.03 0.06 0.09 -0.03 -0.17 0.10 0.09 9 1 -0.22 0.01 0.10 -0.07 0.08 0.02 0.01 -0.18 0.00 10 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 -0.08 0.08 0.03 11 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 -0.18 -0.06 0.08 12 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 0.09 0.16 -0.03 13 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 -0.19 0.03 0.10 14 1 0.15 -0.18 0.13 -0.15 0.14 0.05 -0.10 0.07 0.04 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 -0.06 -0.02 0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2676 2707.7569 2709.9219 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6913 34.7750 63.6527 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 8 1 0.09 0.25 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.11 0.14 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 11 6 0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 12 1 -0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 13 1 0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 14 1 0.02 0.01 0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8976 2746.8374 2756.4949 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5861 50.1767 71.8224 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 6 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 7 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 8 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 9 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 13 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 14 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2235 2765.5643 2776.0008 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1488 209.5148 111.9362 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 7 1 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 8 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 9 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 10 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 12 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 13 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 14 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 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 -- 897.279722612.317673048.83034 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01135 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.8 (Joules/Mol) 82.76789 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.07 227.83 314.09 (Kelvin) 344.28 419.86 437.39 500.77 603.78 628.11 644.96 704.13 803.15 1018.02 1025.40 1075.49 1170.86 1183.22 1230.81 1285.32 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.64 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.74 2375.51 2386.62 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856527D-44 -44.067259 -101.468614 Total V=0 0.399901D+17 16.601953 38.227409 Vib (Bot) 0.104553D-57 -57.980663 -133.505410 Vib (Bot) 1 0.312117D+01 0.494318 1.138208 Vib (Bot) 2 0.213916D+01 0.330244 0.760414 Vib (Bot) 3 0.190114D+01 0.279014 0.642454 Vib (Bot) 4 0.127732D+01 0.106300 0.244766 Vib (Bot) 5 0.906750D+00 -0.042512 -0.097889 Vib (Bot) 6 0.819711D+00 -0.086339 -0.198804 Vib (Bot) 7 0.654669D+00 -0.183978 -0.423625 Vib (Bot) 8 0.624154D+00 -0.204708 -0.471357 Vib (Bot) 9 0.530764D+00 -0.275098 -0.633437 Vib (Bot) 10 0.418532D+00 -0.378271 -0.871001 Vib (Bot) 11 0.397066D+00 -0.401137 -0.923653 Vib (Bot) 12 0.383089D+00 -0.416700 -0.959487 Vib (Bot) 13 0.338973D+00 -0.469835 -1.081834 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276863 Vib (V=0) 0.488145D+03 2.688549 6.190612 Vib (V=0) 1 0.366097D+01 0.563596 1.297727 Vib (V=0) 2 0.269682D+01 0.430852 0.992073 Vib (V=0) 3 0.246579D+01 0.391956 0.902513 Vib (V=0) 4 0.187170D+01 0.272235 0.626845 Vib (V=0) 5 0.153547D+01 0.186241 0.428836 Vib (V=0) 6 0.146017D+01 0.164403 0.378553 Vib (V=0) 7 0.132377D+01 0.121812 0.280481 Vib (V=0) 8 0.129973D+01 0.113853 0.262157 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056327 0.129697 Vib (V=0) 12 0.112989D+01 0.053035 0.122117 Vib (V=0) 13 0.110407D+01 0.042997 0.099005 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956952D+06 5.980890 13.771508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000722 -0.000002757 -0.000000849 2 6 -0.000001996 0.000001410 0.000002272 3 6 0.000007152 -0.000007980 0.000000676 4 6 0.000001421 0.000002344 -0.000002172 5 6 -0.000000908 -0.000000086 0.000000490 6 6 0.000000734 0.000001925 -0.000000137 7 1 0.000002488 0.000001635 0.000002227 8 1 -0.000000115 0.000000038 0.000000084 9 1 0.000000040 -0.000000103 0.000000010 10 6 -0.000015170 0.000000653 -0.000011680 11 6 -0.000004219 0.000003012 -0.000001317 12 1 -0.000000034 0.000000037 -0.000000058 13 1 0.000000169 -0.000000214 -0.000000150 14 1 0.000000256 -0.000000718 -0.000001164 15 16 0.000001630 -0.000009353 0.000004060 16 8 0.000006040 0.000009237 0.000005447 17 8 0.000000629 -0.000000075 0.000000440 18 1 0.000001397 -0.000000182 0.000002651 19 1 -0.000000235 0.000001175 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015170 RMS 0.000003825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014793 RMS 0.000003983 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 --- -0.04663 0.00553 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02521 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03492 0.06192 0.07603 0.07985 0.08865 Eigenvalues --- 0.09863 0.10364 0.10810 0.10943 0.11154 Eigenvalues --- 0.11249 0.13814 0.14800 0.14982 0.16397 Eigenvalues --- 0.19371 0.22338 0.25542 0.26235 0.26445 Eigenvalues --- 0.26658 0.27211 0.27428 0.27738 0.28040 Eigenvalues --- 0.30877 0.40266 0.41083 0.43440 0.45177 Eigenvalues --- 0.49209 0.62197 0.64061 0.67295 0.70976 Eigenvalues --- 0.92284 Eigenvalue 1 is -4.66D-02 should be greater than 0.000000 Eigenvector: R14 D27 D22 D29 D19 1 0.69491 0.31195 -0.28433 0.25507 -0.24058 R20 R18 A27 R9 R7 1 0.16527 -0.16040 0.14723 -0.12467 -0.11192 Angle between quadratic step and forces= 56.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 0.00000 0.00000 0.00002 0.00002 2.55904 R2 2.73632 0.00000 0.00000 -0.00002 -0.00002 2.73630 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75656 0.00000 0.00000 -0.00003 -0.00003 2.75653 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75783 -0.00001 0.00000 -0.00006 -0.00006 2.75777 R7 2.58995 0.00000 0.00000 0.00006 0.00006 2.59001 R8 2.76109 0.00000 0.00000 -0.00003 -0.00003 2.76106 R9 2.59243 0.00000 0.00000 0.00006 0.00006 2.59249 R10 2.55918 0.00000 0.00000 0.00002 0.00002 2.55919 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R14 3.92578 -0.00001 0.00000 -0.00025 -0.00025 3.92553 R15 2.04830 0.00000 0.00000 0.00001 0.00001 2.04832 R16 2.05050 0.00000 0.00000 0.00001 0.00001 2.05051 R17 2.04581 0.00000 0.00000 0.00000 0.00000 2.04581 R18 2.74755 0.00001 0.00000 0.00009 0.00009 2.74764 R19 2.69829 0.00000 0.00000 0.00003 0.00003 2.69832 R20 4.17111 0.00000 0.00000 -0.00011 -0.00011 4.17100 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09758 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12716 A3 2.05843 0.00000 0.00000 0.00001 0.00001 2.05844 A4 2.12387 0.00000 0.00000 -0.00001 -0.00001 2.12386 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A6 2.04202 0.00000 0.00000 0.00001 0.00001 2.04203 A7 2.06225 0.00000 0.00000 0.00001 0.00001 2.06226 A8 2.10299 0.00001 0.00000 0.00001 0.00001 2.10299 A9 2.11015 -0.00001 0.00000 -0.00002 -0.00002 2.11013 A10 2.05098 0.00000 0.00000 0.00002 0.00002 2.05099 A11 2.12252 -0.00001 0.00000 -0.00003 -0.00003 2.12249 A12 2.10302 0.00000 0.00000 0.00001 0.00001 2.10304 A13 2.12248 0.00000 0.00000 -0.00001 -0.00001 2.12247 A14 2.04208 0.00000 0.00000 0.00001 0.00001 2.04209 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.13122 0.00000 0.00000 -0.00002 -0.00002 2.13119 A20 1.67302 -0.00001 0.00000 -0.00002 -0.00002 1.67300 A21 2.16438 0.00000 0.00000 -0.00001 -0.00001 2.16437 A22 1.72893 0.00001 0.00000 0.00012 0.00012 1.72904 A23 1.97823 0.00000 0.00000 0.00001 0.00001 1.97824 A24 2.14662 0.00000 0.00000 -0.00002 -0.00002 2.14660 A25 2.12637 0.00000 0.00000 -0.00002 -0.00002 2.12635 A26 1.94796 0.00000 0.00000 0.00000 0.00000 1.94797 A27 2.24693 0.00000 0.00000 -0.00007 -0.00007 2.24686 A28 2.12825 -0.00001 0.00000 -0.00004 -0.00004 2.12821 A29 1.87620 -0.00001 0.00000 -0.00003 -0.00003 1.87617 D1 0.02044 0.00000 0.00000 0.00000 0.00000 0.02044 D2 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D3 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D4 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00485 D6 -3.13758 0.00000 0.00000 -0.00002 -0.00002 -3.13759 D7 -3.13479 0.00000 0.00000 -0.00001 -0.00001 -3.13480 D8 0.00596 0.00000 0.00000 -0.00002 -0.00002 0.00595 D9 -0.02957 0.00000 0.00000 0.00002 0.00002 -0.02955 D10 -3.03854 0.00000 0.00000 0.00004 0.00004 -3.03851 D11 3.12318 0.00000 0.00000 0.00002 0.00002 3.12320 D12 0.11421 0.00000 0.00000 0.00003 0.00003 0.11425 D13 0.01412 0.00000 0.00000 -0.00003 -0.00003 0.01409 D14 -3.00419 0.00000 0.00000 -0.00002 -0.00002 -3.00421 D15 3.02252 0.00000 0.00000 -0.00004 -0.00004 3.02247 D16 0.00421 0.00000 0.00000 -0.00004 -0.00004 0.00418 D17 0.10159 0.00000 0.00000 -0.00006 -0.00006 0.10153 D18 1.92637 0.00001 0.00000 0.00006 0.00006 1.92643 D19 -2.88354 0.00000 0.00000 0.00012 0.00012 -2.88342 D20 -2.90371 0.00000 0.00000 -0.00004 -0.00004 -2.90375 D21 -1.07893 0.00001 0.00000 0.00008 0.00008 -1.07885 D22 0.39435 0.00000 0.00000 0.00013 0.00013 0.39448 D23 0.01002 0.00000 0.00000 0.00002 0.00002 0.01004 D24 3.13208 0.00000 0.00000 0.00003 0.00003 3.13211 D25 3.02977 0.00000 0.00000 0.00001 0.00001 3.02978 D26 -0.13135 0.00000 0.00000 0.00002 0.00002 -0.13133 D27 -0.49639 0.00000 0.00000 -0.00006 -0.00006 -0.49644 D28 3.04828 0.00000 0.00000 0.00005 0.00005 3.04833 D29 2.77212 0.00000 0.00000 -0.00005 -0.00005 2.77207 D30 0.03361 0.00000 0.00000 0.00006 0.00006 0.03366 D31 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02014 D32 3.12233 0.00000 0.00000 0.00000 0.00000 3.12234 D33 -3.14134 0.00000 0.00000 -0.00001 -0.00001 -3.14135 D34 0.00113 0.00000 0.00000 0.00000 0.00000 0.00112 D35 0.98859 0.00000 0.00000 -0.00006 -0.00006 0.98853 D36 -3.13250 0.00000 0.00000 -0.00006 -0.00006 -3.13257 D37 1.82030 0.00000 0.00000 0.00010 0.00010 1.82041 D38 1.33177 0.00000 0.00000 0.00008 0.00008 1.33184 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.058228D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3719 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R14 R(10,16) 2.0774 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0826 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1829 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8777 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9393 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6885 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9992 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.1583 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4924 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.9028 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5123 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6113 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4944 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6094 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0024 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3785 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8243 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6461 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5296 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.1096 -DE/DX = 0.0 ! ! A20 A(3,10,16) 95.8573 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.0098 -DE/DX = 0.0 ! ! A22 A(7,10,16) 99.0602 -DE/DX = 0.0 ! ! A23 A(7,10,18) 113.3442 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.9923 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.8318 -DE/DX = 0.0 ! ! A26 A(14,11,19) 111.6102 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7397 -DE/DX = 0.0 ! ! A28 A(10,16,15) 121.9399 -DE/DX = 0.0 ! ! A29 A(15,16,18) 107.4986 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1711 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.496 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.9449 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.3879 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.2781 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7701 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.6103 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.6944 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.0958 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.9453 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.544 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8088 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -172.1273 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 173.1775 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2414 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.8207 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 110.3729 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.2144 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.3703 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -61.8181 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 22.5946 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.5742 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.4551 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.5932 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -7.5259 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -28.4409 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 174.6537 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 158.831 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 1.9256 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1535 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.8966 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.9856 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.0645 -DE/DX = 0.0 ! ! D35 D(3,10,16,15) 56.6419 -DE/DX = 0.0 ! ! D36 D(7,10,16,15) -179.4791 -DE/DX = 0.0 ! ! D37 D(17,15,16,10) 104.2957 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 16:16:58 2017.