Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2464. 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 13-Feb-2018 ****************************************** %chk=H:\Yr3 Comp Lab\E3\E3 pro-chele opt-frq-MO PM6 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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 3.1123 0.6979 0.00011 C 1.9036 1.40897 0.00011 C 0.69865 0.7096 -0.00004 C 0.69867 -0.70959 -0.00014 C 1.90361 -1.40896 -0.00013 C 3.11231 -0.69788 -0.00002 H -0.78119 2.01879 -0.87538 H 4.05582 1.24251 0.00021 H 1.90894 2.49739 0.00021 C -0.64759 1.3495 -0.00007 C -0.64755 -1.34951 -0.00015 H 1.90894 -2.49738 -0.00021 H 4.05583 -1.24249 -0.00002 H -0.78115 -2.01873 0.87525 S -1.8075 -0.00004 0.00002 H -0.78125 2.01906 0.87502 H -0.78129 -2.01916 -0.87514 O -2.54317 0.00026 -1.24534 O -2.5429 -0.0002 1.24556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 estimate D2E/DX2 ! ! R2 R(1,6) 1.3958 estimate D2E/DX2 ! ! R3 R(1,8) 1.0894 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4192 estimate D2E/DX2 ! ! R7 R(3,10) 1.4906 estimate D2E/DX2 ! ! R8 R(4,5) 1.3932 estimate D2E/DX2 ! ! R9 R(4,11) 1.4906 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0894 estimate D2E/DX2 ! ! R13 R(7,10) 1.1099 estimate D2E/DX2 ! ! R14 R(10,15) 1.7795 estimate D2E/DX2 ! ! R15 R(10,16) 1.1099 estimate D2E/DX2 ! ! R16 R(11,14) 1.11 estimate D2E/DX2 ! ! R17 R(11,15) 1.7795 estimate D2E/DX2 ! ! R18 R(11,17) 1.1099 estimate D2E/DX2 ! ! R19 R(15,18) 1.4464 estimate D2E/DX2 ! ! R20 R(15,19) 1.4464 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4684 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.5378 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9938 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.4002 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.1873 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.4125 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1311 estimate D2E/DX2 ! ! A8 A(2,3,10) 124.4457 estimate D2E/DX2 ! ! A9 A(4,3,10) 115.4233 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1325 estimate D2E/DX2 ! ! A11 A(3,4,11) 115.4235 estimate D2E/DX2 ! ! A12 A(5,4,11) 124.444 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3996 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.4128 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.1876 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4683 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9939 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.5379 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.5671 estimate D2E/DX2 ! ! A20 A(3,10,15) 105.256 estimate D2E/DX2 ! ! A21 A(3,10,16) 111.5746 estimate D2E/DX2 ! ! A22 A(7,10,15) 112.2646 estimate D2E/DX2 ! ! A23 A(7,10,16) 104.0933 estimate D2E/DX2 ! ! A24 A(15,10,16) 112.2688 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.5642 estimate D2E/DX2 ! ! A26 A(4,11,15) 105.257 estimate D2E/DX2 ! ! A27 A(4,11,17) 111.5833 estimate D2E/DX2 ! ! A28 A(14,11,15) 112.2524 estimate D2E/DX2 ! ! A29 A(14,11,17) 104.0917 estimate D2E/DX2 ! ! A30 A(15,11,17) 112.2758 estimate D2E/DX2 ! ! A31 A(10,15,11) 98.6402 estimate D2E/DX2 ! ! A32 A(10,15,18) 109.3486 estimate D2E/DX2 ! ! A33 A(10,15,19) 109.3614 estimate D2E/DX2 ! ! A34 A(11,15,18) 109.3666 estimate D2E/DX2 ! ! A35 A(11,15,19) 109.3548 estimate D2E/DX2 ! ! A36 A(18,15,19) 118.8699 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0007 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9999 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9991 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0003 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0008 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -180.0 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.9994 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0002 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.002 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9995 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9986 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0001 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0017 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9939 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.9997 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0047 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.998 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -179.9901 estimate D2E/DX2 ! ! D19 D(2,3,10,16) -57.9689 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.0034 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 0.0084 estimate D2E/DX2 ! ! D22 D(4,3,10,16) 122.0297 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0002 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.9998 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -179.995 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0046 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -121.9976 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -0.0015 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 122.0338 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.9978 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 179.9939 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -57.9708 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0011 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9997 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.9985 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.0007 estimate D2E/DX2 ! ! D37 D(3,10,15,11) -0.0081 estimate D2E/DX2 ! ! D38 D(3,10,15,18) -114.141 estimate D2E/DX2 ! ! D39 D(3,10,15,19) 114.1158 estimate D2E/DX2 ! ! D40 D(7,10,15,11) 121.551 estimate D2E/DX2 ! ! D41 D(7,10,15,18) 7.4181 estimate D2E/DX2 ! ! D42 D(7,10,15,19) -124.3251 estimate D2E/DX2 ! ! D43 D(16,10,15,11) -121.5786 estimate D2E/DX2 ! ! D44 D(16,10,15,18) 124.2885 estimate D2E/DX2 ! ! D45 D(16,10,15,19) -7.4547 estimate D2E/DX2 ! ! D46 D(4,11,15,10) 0.0057 estimate D2E/DX2 ! ! D47 D(4,11,15,18) 114.1245 estimate D2E/DX2 ! ! D48 D(4,11,15,19) -114.1234 estimate D2E/DX2 ! ! D49 D(14,11,15,10) 121.555 estimate D2E/DX2 ! ! D50 D(14,11,15,18) -124.3262 estimate D2E/DX2 ! ! D51 D(14,11,15,19) 7.4258 estimate D2E/DX2 ! ! D52 D(17,11,15,10) -121.5801 estimate D2E/DX2 ! ! D53 D(17,11,15,18) -7.4613 estimate D2E/DX2 ! ! D54 D(17,11,15,19) 124.2907 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112301 0.697898 0.000107 2 6 0 1.903600 1.408973 0.000105 3 6 0 0.698653 0.709600 -0.000040 4 6 0 0.698667 -0.709587 -0.000142 5 6 0 1.903608 -1.408964 -0.000133 6 6 0 3.112306 -0.697882 -0.000019 7 1 0 -0.781193 2.018793 -0.875379 8 1 0 4.055822 1.242509 0.000205 9 1 0 1.908935 2.497388 0.000206 10 6 0 -0.647591 1.349497 -0.000068 11 6 0 -0.647549 -1.349511 -0.000151 12 1 0 1.908943 -2.497378 -0.000207 13 1 0 4.055831 -1.242487 -0.000016 14 1 0 -0.781148 -2.018730 0.875245 15 16 0 -1.807503 -0.000041 0.000024 16 1 0 -0.781250 2.019058 0.875024 17 1 0 -0.781294 -2.019159 -0.875141 18 8 0 -2.543167 0.000264 -1.245343 19 8 0 -2.542903 -0.000200 1.245558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402350 0.000000 3 C 2.413676 1.393205 0.000000 4 C 2.794037 2.437244 1.419187 0.000000 5 C 2.428952 2.817937 2.437259 1.393202 0.000000 6 C 1.395780 2.428952 2.794052 2.413667 1.402351 7 H 4.203634 2.889025 2.161053 3.224916 4.441141 8 H 1.089419 2.158650 3.399202 3.883448 3.415016 9 H 2.164776 1.088428 2.158928 3.427745 3.906356 10 C 3.815936 2.551884 1.490584 2.460130 3.757356 11 C 4.281163 3.757339 2.460122 1.490570 2.551850 12 H 3.414361 3.906355 3.427756 2.158927 1.088427 13 H 2.157624 3.415017 3.883463 3.399196 2.158652 14 H 4.827513 4.441046 3.224860 2.161021 2.888947 15 S 4.969063 3.969585 2.604690 2.604677 3.969560 16 H 4.203651 2.888963 2.161141 3.225147 4.441362 17 H 4.827892 4.441486 3.225240 2.161223 2.889061 18 O 5.832852 4.827975 3.544479 3.544559 4.828072 19 O 5.832651 4.827868 3.544434 3.544400 4.827818 6 7 8 9 10 6 C 0.000000 7 H 4.827620 0.000000 8 H 2.157624 4.976543 0.000000 9 H 3.414360 2.869232 2.486734 0.000000 10 C 4.281190 1.109944 4.704630 2.802406 0.000000 11 C 3.815905 3.482723 5.370313 4.618901 2.699008 12 H 2.164779 5.329030 4.312290 4.994766 4.618908 13 H 1.089419 5.899068 2.484996 4.312288 5.370341 14 H 4.203535 4.400713 5.898954 5.328936 3.482666 15 S 4.969055 2.428031 5.993539 4.477618 1.779508 16 H 4.827757 1.750403 4.976505 2.869007 1.109938 17 H 4.203776 4.037952 5.899356 5.329424 3.483026 18 O 5.832891 2.704789 6.829438 5.254354 2.639005 19 O 5.832633 3.417357 6.829231 5.254304 2.639218 11 12 13 14 15 11 C 0.000000 12 H 2.802365 0.000000 13 H 4.704597 2.486741 0.000000 14 H 1.109964 2.869165 4.976445 0.000000 15 S 1.779484 4.477573 5.993526 2.427864 0.000000 16 H 3.482968 5.329293 5.899214 4.037788 2.428082 17 H 1.109921 2.869073 4.976630 1.750386 2.428138 18 O 2.639273 5.254509 6.829498 3.417300 1.446423 19 O 2.639090 5.254214 6.829204 2.704695 1.446433 16 17 18 19 16 H 0.000000 17 H 4.401167 0.000000 18 O 3.416992 2.705423 0.000000 19 O 2.705202 3.417137 2.490901 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 -3.112301 -0.697898 0.000107 2 6 0 -1.903600 -1.408973 0.000105 3 6 0 -0.698653 -0.709600 -0.000040 4 6 0 -0.698667 0.709587 -0.000142 5 6 0 -1.903608 1.408964 -0.000133 6 6 0 -3.112306 0.697882 -0.000019 7 1 0 0.781193 -2.018793 -0.875379 8 1 0 -4.055822 -1.242509 0.000205 9 1 0 -1.908935 -2.497388 0.000206 10 6 0 0.647591 -1.349497 -0.000068 11 6 0 0.647549 1.349511 -0.000151 12 1 0 -1.908943 2.497378 -0.000207 13 1 0 -4.055831 1.242487 -0.000016 14 1 0 0.781148 2.018730 0.875245 15 16 0 1.807503 0.000041 0.000024 16 1 0 0.781250 -2.019058 0.875024 17 1 0 0.781294 2.019159 -0.875141 18 8 0 2.543167 -0.000264 -1.245343 19 8 0 2.542903 0.000200 1.245558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275242 0.6758377 0.5999887 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.881396409736 -1.318836001588 0.000202308067 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 -3.597282592529 -2.662573095395 0.000198528615 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 -1.320262709361 -1.340949744265 -0.000075481675 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 -1.320289067057 1.340925017088 -0.000268233740 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 -3.597297514817 2.662556094331 -0.000251226205 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 -5.881405761521 1.318805940171 -0.000035797426 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 1.476240858648 -3.814966072034 -1.654226465109 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 -7.664392738150 -2.348001575080 0.000387501228 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 -3.607364356967 -4.719379363950 0.000389390954 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 1.223769714281 -2.550179920928 -0.000128394006 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 1.223690533052 2.550206029542 -0.000285241275 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 -3.607379128217 4.719360473900 -0.000391065939 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 -7.664409573265 2.347960306237 -0.000030128247 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 1.476156101113 3.814846653196 1.653973456548 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 3.415685826165 0.000077224514 0.000045460798 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 H16 Shell 16 S 6 bf 48 - 48 1.476348573019 -3.815466849463 1.653555827073 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 H17 Shell 17 S 6 bf 49 - 49 1.476432001158 3.815657345697 -1.653776710289 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 O18 Shell 18 SP 6 bf 50 - 53 4.805889311967 -0.000499193000 -2.353357104135 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 4.805390424300 0.000377639944 2.353763609996 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9539943997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645184707 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17794 -1.11935 -1.04471 -1.03175 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11935 -1.04471 -1.03175 -0.99816 1 1 C 1S 0.03569 0.31605 0.00009 0.35827 -0.15494 2 1PX 0.02233 0.11103 0.00002 0.02775 -0.07836 3 1PY 0.00805 0.06032 0.00001 0.07518 0.11342 4 1PZ 0.00000 -0.00001 -0.00056 -0.00001 -0.00001 5 2 C 1S 0.06677 0.33436 0.00008 0.13766 -0.38407 6 1PX 0.03215 0.01606 -0.00002 -0.14981 -0.05677 7 1PY 0.02939 0.13000 0.00001 0.04885 -0.00718 8 1PZ 0.00000 -0.00001 -0.00267 0.00000 0.00001 9 3 C 1S 0.19728 0.37296 0.00001 -0.23067 -0.28949 10 1PX 0.06147 -0.09871 -0.00003 -0.17683 0.02740 11 1PY 0.04082 0.06813 -0.00004 -0.04608 0.20380 12 1PZ 0.00000 0.00000 -0.01281 0.00001 -0.00002 13 4 C 1S 0.19728 0.37298 -0.00008 -0.23073 0.28940 14 1PX 0.06148 -0.09871 -0.00005 -0.17684 -0.02743 15 1PY -0.04081 -0.06813 -0.00003 0.04603 0.20383 16 1PZ 0.00001 0.00001 -0.01281 0.00000 0.00000 17 5 C 1S 0.06677 0.33437 0.00000 0.13760 0.38408 18 1PX 0.03216 0.01606 -0.00004 -0.14983 0.05673 19 1PY -0.02939 -0.13000 -0.00001 -0.04885 -0.00719 20 1PZ 0.00000 0.00001 -0.00267 0.00001 0.00000 21 6 C 1S 0.03569 0.31605 0.00007 0.35825 0.15501 22 1PX 0.02233 0.11103 0.00000 0.02774 0.07835 23 1PY -0.00805 -0.06032 -0.00003 -0.07519 0.11341 24 1PZ 0.00000 0.00000 -0.00056 0.00001 -0.00001 25 7 H 1S 0.08549 0.02940 0.02109 -0.09918 -0.13854 26 8 H 1S 0.00703 0.08881 0.00003 0.13349 -0.06548 27 9 H 1S 0.01992 0.09570 0.00003 0.03827 -0.17244 28 10 C 1S 0.24856 0.08741 0.00004 -0.28030 -0.30510 29 1PX 0.03785 -0.09859 0.00002 0.07437 0.07721 30 1PY 0.10562 0.02277 -0.00001 -0.06471 0.02095 31 1PZ 0.00000 0.00000 -0.05006 0.00002 -0.00001 32 11 C 1S 0.24858 0.08743 -0.00015 -0.28040 0.30505 33 1PX 0.03786 -0.09860 0.00001 0.07437 -0.07718 34 1PY -0.10562 -0.02278 0.00001 0.06471 0.02097 35 1PZ 0.00003 0.00000 -0.05006 0.00000 0.00001 36 12 H 1S 0.01992 0.09571 -0.00001 0.03824 0.17244 37 13 H 1S 0.00703 0.08881 0.00002 0.13348 0.06552 38 14 H 1S 0.08550 0.02941 -0.02113 -0.09922 0.13853 39 15 S 1S 0.62024 -0.17512 0.00001 0.05209 0.00001 40 1PX 0.05322 -0.13032 0.00010 0.25447 0.00002 41 1PY -0.00001 0.00001 -0.00013 -0.00003 0.12056 42 1PZ 0.00001 0.00000 -0.45513 0.00011 -0.00009 43 1D 0 0.04021 -0.02980 -0.00001 0.04991 0.00000 44 1D+1 -0.00001 0.00001 -0.09997 0.00001 -0.00002 45 1D-1 0.00002 -0.00001 0.00001 0.00001 0.00000 46 1D+2 0.01767 -0.00610 0.00001 0.01160 0.00000 47 1D-2 0.00000 0.00000 -0.00001 0.00000 -0.01981 48 16 H 1S 0.08548 0.02940 -0.02104 -0.09916 -0.13855 49 17 H 1S 0.08547 0.02940 0.02100 -0.09921 0.13853 50 18 O 1S 0.32661 -0.17535 0.58723 0.24983 0.00013 51 1PX -0.12040 0.03556 -0.13609 -0.01076 -0.00002 52 1PY 0.00005 -0.00002 0.00003 0.00002 0.02789 53 1PZ 0.20520 -0.09350 0.15671 0.09960 0.00003 54 19 O 1S 0.32661 -0.17532 -0.58715 0.25007 -0.00009 55 1PX -0.12035 0.03553 0.13606 -0.01079 0.00002 56 1PY -0.00002 0.00001 0.00001 -0.00002 0.02789 57 1PZ -0.20523 0.09350 0.15671 -0.09967 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72276 1 1 C 1S 0.24122 0.32265 0.09274 -0.28162 -0.06360 2 1PX 0.06915 -0.14488 -0.11907 0.05311 0.14103 3 1PY -0.16974 0.12251 0.19273 0.18932 -0.07427 4 1PZ 0.00001 0.00000 -0.00001 -0.00002 0.00000 5 2 C 1S 0.29557 -0.16080 -0.30737 0.07733 0.08778 6 1PX -0.13206 -0.17525 0.02057 0.32334 -0.06187 7 1PY 0.00995 -0.02236 0.18922 0.00585 0.02924 8 1PZ 0.00001 0.00001 -0.00002 -0.00002 0.00001 9 3 C 1S -0.05271 -0.22491 0.20013 0.24560 -0.06338 10 1PX -0.17184 0.19156 0.07530 -0.09796 -0.11081 11 1PY 0.03515 -0.05679 0.31936 -0.15745 0.09854 12 1PZ 0.00001 -0.00001 -0.00003 0.00002 0.00001 13 4 C 1S 0.05257 -0.22497 0.20017 -0.24557 -0.06335 14 1PX 0.17190 0.19148 0.07531 0.09792 -0.11083 15 1PY 0.03519 0.05676 -0.31933 -0.15751 -0.09852 16 1PZ 0.00001 0.00000 0.00001 0.00002 0.00001 17 5 C 1S -0.29562 -0.16069 -0.30736 -0.07735 0.08780 18 1PX 0.13198 -0.17533 0.02062 -0.32333 -0.06182 19 1PY 0.00997 0.02236 -0.18922 0.00581 -0.02924 20 1PZ 0.00000 0.00001 0.00001 0.00002 0.00000 21 6 C 1S -0.24106 0.32276 0.09271 0.28161 -0.06364 22 1PX -0.06921 -0.14485 -0.11906 -0.05309 0.14104 23 1PY -0.16979 -0.12243 -0.19276 0.18930 0.07425 24 1PZ 0.00002 0.00002 0.00002 -0.00001 -0.00001 25 7 H 1S -0.17967 0.10679 -0.13432 -0.11079 -0.13511 26 8 H 1S 0.12173 0.18153 0.04467 -0.21188 -0.08172 27 9 H 1S 0.12761 -0.05766 -0.25067 0.02969 0.02037 28 10 C 1S -0.38422 0.24479 -0.16189 -0.17558 -0.14975 29 1PX -0.02041 0.09925 -0.06433 -0.20997 0.18813 30 1PY 0.02814 0.01702 0.16497 0.04846 0.22168 31 1PZ 0.00000 -0.00001 -0.00001 0.00001 0.00002 32 11 C 1S 0.38431 0.24461 -0.16189 0.17552 -0.14978 33 1PX 0.02047 0.09927 -0.06436 0.21000 0.18813 34 1PY 0.02815 -0.01704 -0.16499 0.04844 -0.22170 35 1PZ 0.00002 0.00002 0.00000 0.00002 0.00002 36 12 H 1S -0.12762 -0.05762 -0.25067 -0.02973 0.02038 37 13 H 1S -0.12164 0.18159 0.04465 0.21186 -0.08175 38 14 H 1S 0.17972 0.10671 -0.13432 0.11076 -0.13511 39 15 S 1S 0.00004 0.12757 -0.02474 0.00002 0.39205 40 1PX -0.00004 -0.20993 0.00848 0.00000 -0.12891 41 1PY 0.20760 -0.00003 -0.00001 0.21008 0.00000 42 1PZ -0.00006 -0.00002 0.00000 -0.00003 -0.00001 43 1D 0 -0.00001 -0.04122 0.00724 0.00000 -0.01806 44 1D+1 -0.00001 0.00001 0.00000 -0.00001 0.00000 45 1D-1 0.00000 -0.00001 0.00000 0.00000 -0.00001 46 1D+2 0.00000 -0.02025 0.01690 0.00000 -0.00974 47 1D-2 -0.03248 0.00001 0.00000 -0.02235 0.00000 48 16 H 1S -0.17968 0.10678 -0.13435 -0.11079 -0.13512 49 17 H 1S 0.17972 0.10670 -0.13436 0.11077 -0.13517 50 18 O 1S 0.00002 -0.22332 0.05097 0.00002 -0.38922 51 1PX -0.00001 -0.03444 0.00710 0.00001 -0.13482 52 1PY 0.05631 -0.00003 0.00000 0.08295 0.00004 53 1PZ 0.00000 -0.03049 -0.00386 -0.00001 0.16289 54 19 O 1S -0.00011 -0.22333 0.05097 -0.00004 -0.38922 55 1PX 0.00000 -0.03445 0.00710 -0.00001 -0.13479 56 1PY 0.05631 0.00000 -0.00001 0.08295 -0.00003 57 1PZ 0.00001 0.03048 0.00386 -0.00002 -0.16293 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59534 -0.55559 1 1 C 1S -0.02044 0.19509 0.00028 0.00060 0.05042 2 1PX 0.23821 -0.16061 -0.00116 -0.31849 0.12780 3 1PY 0.24112 -0.10138 0.00034 0.15400 0.00228 4 1PZ -0.00004 -0.00010 0.08117 -0.00024 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51 1PX 1.72639 52 1PY 0.00000 1.83952 53 1PZ 0.00000 0.00000 1.47983 54 19 O 1S 0.00000 0.00000 0.00000 1.87845 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72647 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83953 57 1PZ 0.00000 1.47975 Gross orbital populations: 1 1 1 C 1S 1.10574 2 1PX 1.03959 3 1PY 0.99563 4 1PZ 0.99624 5 2 C 1S 1.10634 6 1PX 0.97272 7 1PY 1.07362 8 1PZ 1.01697 9 3 C 1S 1.08287 10 1PX 0.92099 11 1PY 0.94869 12 1PZ 1.00442 13 4 C 1S 1.08286 14 1PX 0.92098 15 1PY 0.94870 16 1PZ 1.00444 17 5 C 1S 1.10634 18 1PX 0.97272 19 1PY 1.07362 20 1PZ 1.01697 21 6 C 1S 1.10574 22 1PX 1.03959 23 1PY 0.99563 24 1PZ 0.99625 25 7 H 1S 0.77287 26 8 H 1S 0.84885 27 9 H 1S 0.84247 28 10 C 1S 1.14668 29 1PX 1.15815 30 1PY 1.23315 31 1PZ 1.25914 32 11 C 1S 1.14667 33 1PX 1.15816 34 1PY 1.23315 35 1PZ 1.25914 36 12 H 1S 0.84247 37 13 H 1S 0.84885 38 14 H 1S 0.77287 39 15 S 1S 1.21565 40 1PX 0.65771 41 1PY 0.67441 42 1PZ 0.63877 43 1D 0 0.12834 44 1D+1 0.09426 45 1D-1 0.05866 46 1D+2 0.01415 47 1D-2 0.07360 48 16 H 1S 0.77288 49 17 H 1S 0.77287 50 18 O 1S 1.87845 51 1PX 1.72639 52 1PY 1.83952 53 1PZ 1.47983 54 19 O 1S 1.87845 55 1PX 1.72647 56 1PY 1.83953 57 1PZ 1.47975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137207 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169656 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956968 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956975 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169648 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137215 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.772867 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842473 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797119 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797120 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842474 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.848854 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772871 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555556 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772881 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772875 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924190 19 O 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924197 Mulliken charges: 1 1 C -0.137207 2 C -0.169656 3 C 0.043032 4 C 0.043025 5 C -0.169648 6 C -0.137215 7 H 0.227133 8 H 0.151145 9 H 0.157527 10 C -0.797119 11 C -0.797120 12 H 0.157526 13 H 0.151146 14 H 0.227129 15 S 2.444444 16 H 0.227119 17 H 0.227125 18 O -0.924190 19 O -0.924197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013938 2 C -0.012128 3 C 0.043032 4 C 0.043025 5 C -0.012122 6 C 0.013930 10 C -0.342867 11 C -0.342865 15 S 2.444444 18 O -0.924190 19 O -0.924197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5821 Y= 0.0008 Z= -0.0001 Tot= 5.5821 N-N= 3.409539943997D+02 E-N=-6.097499893698D+02 KE=-3.445635155868D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177936 -1.007981 2 O -1.119352 -1.081517 3 O -1.044707 -0.846550 4 O -1.031754 -0.985983 5 O -0.998158 -1.003171 6 O -0.914631 -0.917602 7 O -0.892812 -0.861527 8 O -0.793107 -0.778424 9 O -0.760582 -0.732014 10 O -0.722763 -0.650946 11 O -0.645346 -0.624183 12 O -0.598433 -0.585350 13 O -0.595739 -0.562587 14 O -0.595344 -0.506911 15 O -0.555594 -0.499055 16 O -0.548556 -0.543573 17 O -0.539019 -0.473638 18 O -0.534126 -0.487103 19 O -0.523542 -0.436755 20 O -0.522520 -0.393912 21 O -0.480351 -0.458390 22 O -0.476078 -0.442093 23 O -0.459286 -0.434136 24 O -0.433023 -0.302709 25 O -0.428161 -0.264091 26 O -0.421129 -0.258115 27 O -0.406535 -0.303774 28 O -0.372864 -0.395687 29 O -0.361021 -0.390397 30 V -0.007551 -0.287260 31 V -0.007473 -0.285220 32 V 0.024099 -0.191579 33 V 0.076915 -0.243508 34 V 0.096670 -0.192254 35 V 0.107091 -0.157921 36 V 0.122458 -0.172031 37 V 0.133583 -0.123963 38 V 0.138750 -0.114756 39 V 0.145588 -0.223726 40 V 0.159391 -0.193460 41 V 0.162823 -0.175574 42 V 0.164762 -0.183532 43 V 0.169621 -0.270386 44 V 0.172263 -0.200698 45 V 0.177263 -0.212075 46 V 0.187928 -0.248189 47 V 0.197847 -0.259577 48 V 0.204113 -0.266051 49 V 0.206693 -0.257919 50 V 0.209458 -0.234427 51 V 0.211512 -0.228982 52 V 0.214946 -0.200663 53 V 0.322234 -0.117598 54 V 0.327324 -0.116749 55 V 0.329618 -0.111708 56 V 0.345368 -0.076456 57 V 0.362061 -0.039393 Total kinetic energy from orbitals=-3.445635155868D+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 -0.000002601 0.000007435 -0.000000549 2 6 0.000006000 0.000003480 -0.000001990 3 6 -0.000020865 0.000005922 0.000005902 4 6 -0.000019793 -0.000006036 -0.000010002 5 6 0.000011053 -0.000001422 -0.000001137 6 6 -0.000002296 -0.000008460 0.000000674 7 1 -0.000005742 -0.000000327 0.000005482 8 1 0.000000330 0.000000080 0.000000250 9 1 -0.000000215 -0.000000281 0.000000025 10 6 0.000030805 -0.000004020 0.000004631 11 6 0.000004634 -0.000007147 0.000032778 12 1 0.000000070 0.000000133 -0.000000417 13 1 0.000000009 0.000000095 -0.000000183 14 1 0.000002407 -0.000008596 -0.000009681 15 16 0.000012328 0.000031373 -0.000013642 16 1 0.000000048 -0.000006056 -0.000005922 17 1 0.000004997 0.000012181 -0.000001906 18 8 -0.000014235 -0.000016637 -0.000011246 19 8 -0.000006932 -0.000001717 0.000006932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032778 RMS 0.000010257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019345 RMS 0.000004732 Search for a local minimum. Step number 1 out of a maximum of 114 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 --- 0.00701 0.01195 0.01426 0.01624 0.02084 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03177 0.04767 0.05814 0.05989 0.06470 Eigenvalues --- 0.08107 0.08577 0.08616 0.09200 0.09344 Eigenvalues --- 0.10601 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23238 0.24062 Eigenvalues --- 0.24654 0.27400 0.27476 0.32151 0.32604 Eigenvalues --- 0.32606 0.32607 0.32608 0.33077 0.34880 Eigenvalues --- 0.34880 0.34995 0.34995 0.38734 0.41787 Eigenvalues --- 0.44110 0.45684 0.46112 0.46648 0.97550 Eigenvalues --- 0.97554 RFO step: Lambda=-2.35383076D-08 EMin= 7.01146071D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006941 RMS(Int)= 0.00000001 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 2.65006 0.00000 0.00000 -0.00001 -0.00001 2.65005 R2 2.63764 0.00001 0.00000 0.00001 0.00001 2.63766 R3 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63278 0.00001 0.00000 0.00001 0.00001 2.63279 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68187 0.00000 0.00000 0.00001 0.00001 2.68188 R7 2.81680 -0.00002 0.00000 -0.00006 -0.00006 2.81674 R8 2.63277 0.00001 0.00000 0.00002 0.00002 2.63279 R9 2.81677 -0.00001 0.00000 -0.00003 -0.00003 2.81674 R10 2.65006 0.00000 0.00000 -0.00001 -0.00001 2.65005 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09749 0.00000 0.00000 -0.00001 -0.00001 2.09748 R14 3.36278 0.00000 0.00000 0.00000 0.00000 3.36279 R15 2.09748 -0.00001 0.00000 -0.00003 -0.00003 2.09745 R16 2.09753 0.00000 0.00000 -0.00001 -0.00001 2.09752 R17 3.36274 0.00001 0.00000 0.00003 0.00003 3.36277 R18 2.09745 -0.00001 0.00000 -0.00002 -0.00002 2.09743 R19 2.73334 0.00002 0.00000 0.00002 0.00002 2.73336 R20 2.73336 0.00001 0.00000 0.00001 0.00001 2.73337 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A3 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A5 2.09766 0.00000 0.00000 0.00000 0.00000 2.09767 A6 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A7 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A8 2.17199 0.00000 0.00000 -0.00001 -0.00001 2.17198 A9 2.01452 0.00000 0.00000 0.00001 0.00001 2.01452 A10 2.09671 0.00000 0.00000 -0.00001 -0.00001 2.09670 A11 2.01452 0.00000 0.00000 0.00001 0.00001 2.01453 A12 2.17196 0.00000 0.00000 0.00000 0.00000 2.17196 A13 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A14 2.10160 0.00000 0.00000 0.00000 0.00000 2.10160 A15 2.09767 0.00000 0.00000 0.00000 0.00000 2.09767 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A18 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A19 1.94721 0.00000 0.00000 0.00005 0.00005 1.94727 A20 1.83706 0.00000 0.00000 0.00001 0.00001 1.83707 A21 1.94734 0.00000 0.00000 0.00000 0.00000 1.94734 A22 1.95939 0.00000 0.00000 -0.00003 -0.00003 1.95936 A23 1.81677 0.00000 0.00000 -0.00002 -0.00002 1.81675 A24 1.95946 0.00000 0.00000 -0.00002 -0.00002 1.95944 A25 1.94716 0.00000 0.00000 0.00009 0.00009 1.94726 A26 1.83708 0.00000 0.00000 -0.00001 -0.00001 1.83708 A27 1.94750 0.00000 0.00000 -0.00014 -0.00014 1.94736 A28 1.95917 0.00001 0.00000 0.00016 0.00016 1.95933 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95958 0.00000 0.00000 -0.00011 -0.00011 1.95948 A31 1.72160 0.00000 0.00000 -0.00001 -0.00001 1.72158 A32 1.90849 0.00001 0.00000 0.00014 0.00014 1.90863 A33 1.90872 0.00000 0.00000 0.00001 0.00001 1.90873 A34 1.90881 -0.00001 0.00000 -0.00007 -0.00007 1.90874 A35 1.90860 0.00000 0.00000 -0.00002 -0.00002 1.90858 A36 2.07467 0.00000 0.00000 -0.00003 -0.00003 2.07464 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D2 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D6 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D7 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D10 -3.14158 0.00000 0.00000 0.00006 0.00006 -3.14152 D11 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D12 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D13 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D14 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D15 3.14159 0.00000 0.00000 -0.00008 -0.00008 3.14151 D16 -0.00008 0.00000 0.00000 -0.00005 -0.00005 -0.00013 D17 1.01226 0.00000 0.00000 -0.00010 -0.00010 1.01215 D18 -3.14142 0.00000 0.00000 -0.00010 -0.00010 -3.14152 D19 -1.01175 0.00000 0.00000 -0.00012 -0.00012 -1.01187 D20 -2.12936 0.00000 0.00000 -0.00004 -0.00004 -2.12940 D21 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00012 D22 2.12982 0.00000 0.00000 -0.00005 -0.00005 2.12977 D23 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D24 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D25 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D26 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D27 -2.12926 -0.00001 0.00000 -0.00014 -0.00014 -2.12940 D28 -0.00003 0.00001 0.00000 0.00010 0.00010 0.00008 D29 2.12989 0.00000 0.00000 -0.00010 -0.00010 2.12979 D30 1.01225 -0.00001 0.00000 -0.00011 -0.00011 1.01214 D31 3.14149 0.00001 0.00000 0.00013 0.00013 -3.14157 D32 -1.01178 0.00000 0.00000 -0.00008 -0.00008 -1.01186 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D35 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D36 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D37 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D38 -1.99214 0.00001 0.00000 0.00012 0.00012 -1.99201 D39 1.99170 0.00000 0.00000 0.00005 0.00005 1.99175 D40 2.12146 0.00000 0.00000 0.00014 0.00014 2.12160 D41 0.12947 0.00001 0.00000 0.00018 0.00018 0.12965 D42 -2.16988 0.00000 0.00000 0.00011 0.00011 -2.16977 D43 -2.12195 0.00000 0.00000 0.00009 0.00009 -2.12186 D44 2.16924 0.00000 0.00000 0.00013 0.00013 2.16937 D45 -0.13011 0.00000 0.00000 0.00006 0.00006 -0.13005 D46 0.00010 -0.00001 0.00000 -0.00011 -0.00011 -0.00001 D47 1.99185 0.00001 0.00000 0.00001 0.00001 1.99186 D48 -1.99183 -0.00001 0.00000 -0.00010 -0.00010 -1.99193 D49 2.12153 0.00000 0.00000 0.00009 0.00009 2.12163 D50 -2.16990 0.00001 0.00000 0.00021 0.00021 -2.16969 D51 0.12961 0.00000 0.00000 0.00010 0.00010 0.12970 D52 -2.12197 0.00000 0.00000 0.00012 0.00012 -2.12185 D53 -0.13022 0.00001 0.00000 0.00025 0.00025 -0.12998 D54 2.16928 0.00000 0.00000 0.00013 0.00013 2.16941 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000328 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.176904D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,16) 1.1099 -DE/DX = 0.0 ! ! R16 R(11,14) 1.11 -DE/DX = 0.0 ! ! R17 R(11,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4684 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5378 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1873 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4125 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1311 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4457 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4233 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1325 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4235 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.444 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3996 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4128 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1876 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4683 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5379 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5671 -DE/DX = 0.0 ! ! A20 A(3,10,15) 105.256 -DE/DX = 0.0 ! ! A21 A(3,10,16) 111.5746 -DE/DX = 0.0 ! ! A22 A(7,10,15) 112.2646 -DE/DX = 0.0 ! ! A23 A(7,10,16) 104.0933 -DE/DX = 0.0 ! ! A24 A(15,10,16) 112.2688 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5642 -DE/DX = 0.0 ! ! A26 A(4,11,15) 105.257 -DE/DX = 0.0 ! ! A27 A(4,11,17) 111.5833 -DE/DX = 0.0 ! ! A28 A(14,11,15) 112.2524 -DE/DX = 0.0 ! ! A29 A(14,11,17) 104.0917 -DE/DX = 0.0 ! ! A30 A(15,11,17) 112.2758 -DE/DX = 0.0 ! ! A31 A(10,15,11) 98.6402 -DE/DX = 0.0 ! ! A32 A(10,15,18) 109.3486 -DE/DX = 0.0 ! ! A33 A(10,15,19) 109.3614 -DE/DX = 0.0 ! ! A34 A(11,15,18) 109.3666 -DE/DX = 0.0 ! ! A35 A(11,15,19) 109.3548 -DE/DX = 0.0 ! ! A36 A(18,15,19) 118.8699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0001 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9991 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0008 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9994 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.002 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9995 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9986 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0017 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9939 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9997 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0047 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.998 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -179.9901 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -57.9689 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.0034 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 0.0084 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 122.0297 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -180.0002 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -179.995 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0046 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -121.9976 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -0.0015 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 122.0338 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 57.9978 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -180.0061 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -57.9708 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0011 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 180.0003 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.9985 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0007 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) -0.0081 -DE/DX = 0.0 ! ! D38 D(3,10,15,18) -114.141 -DE/DX = 0.0 ! ! D39 D(3,10,15,19) 114.1158 -DE/DX = 0.0 ! ! D40 D(7,10,15,11) 121.551 -DE/DX = 0.0 ! ! D41 D(7,10,15,18) 7.4181 -DE/DX = 0.0 ! ! D42 D(7,10,15,19) -124.3251 -DE/DX = 0.0 ! ! D43 D(16,10,15,11) -121.5786 -DE/DX = 0.0 ! ! D44 D(16,10,15,18) 124.2885 -DE/DX = 0.0 ! ! D45 D(16,10,15,19) -7.4547 -DE/DX = 0.0 ! ! D46 D(4,11,15,10) 0.0057 -DE/DX = 0.0 ! ! D47 D(4,11,15,18) 114.1245 -DE/DX = 0.0 ! ! D48 D(4,11,15,19) -114.1234 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) 121.555 -DE/DX = 0.0 ! ! D50 D(14,11,15,18) -124.3262 -DE/DX = 0.0 ! ! D51 D(14,11,15,19) 7.4258 -DE/DX = 0.0 ! ! D52 D(17,11,15,10) -121.5801 -DE/DX = 0.0 ! ! D53 D(17,11,15,18) -7.4613 -DE/DX = 0.0 ! ! D54 D(17,11,15,19) 124.2907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.112301 0.697898 0.000107 2 6 0 1.903600 1.408973 0.000105 3 6 0 0.698653 0.709600 -0.000040 4 6 0 0.698667 -0.709587 -0.000142 5 6 0 1.903608 -1.408964 -0.000133 6 6 0 3.112306 -0.697882 -0.000019 7 1 0 -0.781193 2.018793 -0.875379 8 1 0 4.055822 1.242509 0.000205 9 1 0 1.908935 2.497388 0.000206 10 6 0 -0.647591 1.349497 -0.000068 11 6 0 -0.647549 -1.349511 -0.000151 12 1 0 1.908943 -2.497378 -0.000207 13 1 0 4.055831 -1.242487 -0.000016 14 1 0 -0.781148 -2.018730 0.875245 15 16 0 -1.807503 -0.000041 0.000024 16 1 0 -0.781250 2.019058 0.875024 17 1 0 -0.781294 -2.019159 -0.875141 18 8 0 -2.543167 0.000264 -1.245343 19 8 0 -2.542903 -0.000200 1.245558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402350 0.000000 3 C 2.413676 1.393205 0.000000 4 C 2.794037 2.437244 1.419187 0.000000 5 C 2.428952 2.817937 2.437259 1.393202 0.000000 6 C 1.395780 2.428952 2.794052 2.413667 1.402351 7 H 4.203634 2.889025 2.161053 3.224916 4.441141 8 H 1.089419 2.158650 3.399202 3.883448 3.415016 9 H 2.164776 1.088428 2.158928 3.427745 3.906356 10 C 3.815936 2.551884 1.490584 2.460130 3.757356 11 C 4.281163 3.757339 2.460122 1.490570 2.551850 12 H 3.414361 3.906355 3.427756 2.158927 1.088427 13 H 2.157624 3.415017 3.883463 3.399196 2.158652 14 H 4.827513 4.441046 3.224860 2.161021 2.888947 15 S 4.969063 3.969585 2.604690 2.604677 3.969560 16 H 4.203651 2.888963 2.161141 3.225147 4.441362 17 H 4.827892 4.441486 3.225240 2.161223 2.889061 18 O 5.832852 4.827975 3.544479 3.544559 4.828072 19 O 5.832651 4.827868 3.544434 3.544400 4.827818 6 7 8 9 10 6 C 0.000000 7 H 4.827620 0.000000 8 H 2.157624 4.976543 0.000000 9 H 3.414360 2.869232 2.486734 0.000000 10 C 4.281190 1.109944 4.704630 2.802406 0.000000 11 C 3.815905 3.482723 5.370313 4.618901 2.699008 12 H 2.164779 5.329030 4.312290 4.994766 4.618908 13 H 1.089419 5.899068 2.484996 4.312288 5.370341 14 H 4.203535 4.400713 5.898954 5.328936 3.482666 15 S 4.969055 2.428031 5.993539 4.477618 1.779508 16 H 4.827757 1.750403 4.976505 2.869007 1.109938 17 H 4.203776 4.037952 5.899356 5.329424 3.483026 18 O 5.832891 2.704789 6.829438 5.254354 2.639005 19 O 5.832633 3.417357 6.829231 5.254304 2.639218 11 12 13 14 15 11 C 0.000000 12 H 2.802365 0.000000 13 H 4.704597 2.486741 0.000000 14 H 1.109964 2.869165 4.976445 0.000000 15 S 1.779484 4.477573 5.993526 2.427864 0.000000 16 H 3.482968 5.329293 5.899214 4.037788 2.428082 17 H 1.109921 2.869073 4.976630 1.750386 2.428138 18 O 2.639273 5.254509 6.829498 3.417300 1.446423 19 O 2.639090 5.254214 6.829204 2.704695 1.446433 16 17 18 19 16 H 0.000000 17 H 4.401167 0.000000 18 O 3.416992 2.705423 0.000000 19 O 2.705202 3.417137 2.490901 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 -3.112301 -0.697898 0.000107 2 6 0 -1.903600 -1.408973 0.000105 3 6 0 -0.698653 -0.709600 -0.000040 4 6 0 -0.698667 0.709587 -0.000142 5 6 0 -1.903608 1.408964 -0.000133 6 6 0 -3.112306 0.697882 -0.000019 7 1 0 0.781193 -2.018793 -0.875379 8 1 0 -4.055822 -1.242509 0.000205 9 1 0 -1.908935 -2.497388 0.000206 10 6 0 0.647591 -1.349497 -0.000068 11 6 0 0.647549 1.349511 -0.000151 12 1 0 -1.908943 2.497378 -0.000207 13 1 0 -4.055831 1.242487 -0.000016 14 1 0 0.781148 2.018730 0.875245 15 16 0 1.807503 0.000041 0.000024 16 1 0 0.781250 -2.019058 0.875024 17 1 0 0.781294 2.019159 -0.875141 18 8 0 2.543167 -0.000264 -1.245343 19 8 0 2.542903 0.000200 1.245558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275242 0.6758377 0.5999887 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RPM6|ZDO|C8H8O2S1|JX3515|13-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,3.112301,0.697898,0.000107|C,1.9 036,1.408973,0.000105|C,0.698653,0.7096,-0.00004|C,0.698667,-0.709587, -0.000142|C,1.903608,-1.408964,-0.000133|C,3.112306,-0.697882,-0.00001 9|H,-0.781193,2.018793,-0.875379|H,4.055822,1.242509,0.000205|H,1.9089 35,2.497388,0.000206|C,-0.647591,1.349497,-0.000068|C,-0.647549,-1.349 511,-0.000151|H,1.908943,-2.497378,-0.000207|H,4.055831,-1.242487,-0.0 00016|H,-0.781148,-2.01873,0.875245|S,-1.807503,-0.000041,0.000024|H,- 0.78125,2.019058,0.875024|H,-0.781294,-2.019159,-0.875141|O,-2.543167, 0.000264,-1.245343|O,-2.542903,-0.0002,1.245558||Version=EM64W-G09RevD .01|State=1-A|HF=-0.1016452|RMSD=3.701e-009|RMSF=1.026e-005|Dipole=2.1 961804,-0.0003106,-0.0000335|PG=C01 [X(C8H8O2S1)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 12:44:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-chele opt-frq-MO PM6 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.112301,0.697898,0.000107 C,0,1.9036,1.408973,0.000105 C,0,0.698653,0.7096,-0.00004 C,0,0.698667,-0.709587,-0.000142 C,0,1.903608,-1.408964,-0.000133 C,0,3.112306,-0.697882,-0.000019 H,0,-0.781193,2.018793,-0.875379 H,0,4.055822,1.242509,0.000205 H,0,1.908935,2.497388,0.000206 C,0,-0.647591,1.349497,-0.000068 C,0,-0.647549,-1.349511,-0.000151 H,0,1.908943,-2.497378,-0.000207 H,0,4.055831,-1.242487,-0.000016 H,0,-0.781148,-2.01873,0.875245 S,0,-1.807503,-0.000041,0.000024 H,0,-0.78125,2.019058,0.875024 H,0,-0.781294,-2.019159,-0.875141 O,0,-2.543167,0.000264,-1.245343 O,0,-2.542903,-0.0002,1.245558 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3958 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4684 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.5378 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9938 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4002 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1873 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.4125 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1311 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.4457 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 115.4233 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1325 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4235 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.444 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3996 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.4128 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1876 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4683 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9939 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.5379 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.5671 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 105.256 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 111.5746 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 112.2646 calculate D2E/DX2 analytically ! ! A23 A(7,10,16) 104.0933 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 112.2688 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.5642 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 105.257 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 111.5833 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 112.2524 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 104.0917 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 112.2758 calculate D2E/DX2 analytically ! ! A31 A(10,15,11) 98.6402 calculate D2E/DX2 analytically ! ! A32 A(10,15,18) 109.3486 calculate D2E/DX2 analytically ! ! A33 A(10,15,19) 109.3614 calculate D2E/DX2 analytically ! ! A34 A(11,15,18) 109.3666 calculate D2E/DX2 analytically ! ! A35 A(11,15,19) 109.3548 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 118.8699 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9991 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0008 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -180.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9994 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.002 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9995 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9986 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0017 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9939 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0047 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 57.998 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -179.9901 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,16) -57.9689 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -122.0034 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 0.0084 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,16) 122.0297 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9998 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -179.995 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.0046 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -121.9976 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -0.0015 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 122.0338 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 57.9978 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 179.9939 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -57.9708 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0011 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9997 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.9985 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0007 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) -0.0081 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,18) -114.141 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,19) 114.1158 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,11) 121.551 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,18) 7.4181 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,19) -124.3251 calculate D2E/DX2 analytically ! ! D43 D(16,10,15,11) -121.5786 calculate D2E/DX2 analytically ! ! D44 D(16,10,15,18) 124.2885 calculate D2E/DX2 analytically ! ! D45 D(16,10,15,19) -7.4547 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,10) 0.0057 calculate D2E/DX2 analytically ! ! D47 D(4,11,15,18) 114.1245 calculate D2E/DX2 analytically ! ! D48 D(4,11,15,19) -114.1234 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,10) 121.555 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,18) -124.3262 calculate D2E/DX2 analytically ! ! D51 D(14,11,15,19) 7.4258 calculate D2E/DX2 analytically ! ! D52 D(17,11,15,10) -121.5801 calculate D2E/DX2 analytically ! ! D53 D(17,11,15,18) -7.4613 calculate D2E/DX2 analytically ! ! D54 D(17,11,15,19) 124.2907 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 3.112301 0.697898 0.000107 2 6 0 1.903600 1.408973 0.000105 3 6 0 0.698653 0.709600 -0.000040 4 6 0 0.698667 -0.709587 -0.000142 5 6 0 1.903608 -1.408964 -0.000133 6 6 0 3.112306 -0.697882 -0.000019 7 1 0 -0.781193 2.018793 -0.875379 8 1 0 4.055822 1.242509 0.000205 9 1 0 1.908935 2.497388 0.000206 10 6 0 -0.647591 1.349497 -0.000068 11 6 0 -0.647549 -1.349511 -0.000151 12 1 0 1.908943 -2.497378 -0.000207 13 1 0 4.055831 -1.242487 -0.000016 14 1 0 -0.781148 -2.018730 0.875245 15 16 0 -1.807503 -0.000041 0.000024 16 1 0 -0.781250 2.019058 0.875024 17 1 0 -0.781294 -2.019159 -0.875141 18 8 0 -2.543167 0.000264 -1.245343 19 8 0 -2.542903 -0.000200 1.245558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402350 0.000000 3 C 2.413676 1.393205 0.000000 4 C 2.794037 2.437244 1.419187 0.000000 5 C 2.428952 2.817937 2.437259 1.393202 0.000000 6 C 1.395780 2.428952 2.794052 2.413667 1.402351 7 H 4.203634 2.889025 2.161053 3.224916 4.441141 8 H 1.089419 2.158650 3.399202 3.883448 3.415016 9 H 2.164776 1.088428 2.158928 3.427745 3.906356 10 C 3.815936 2.551884 1.490584 2.460130 3.757356 11 C 4.281163 3.757339 2.460122 1.490570 2.551850 12 H 3.414361 3.906355 3.427756 2.158927 1.088427 13 H 2.157624 3.415017 3.883463 3.399196 2.158652 14 H 4.827513 4.441046 3.224860 2.161021 2.888947 15 S 4.969063 3.969585 2.604690 2.604677 3.969560 16 H 4.203651 2.888963 2.161141 3.225147 4.441362 17 H 4.827892 4.441486 3.225240 2.161223 2.889061 18 O 5.832852 4.827975 3.544479 3.544559 4.828072 19 O 5.832651 4.827868 3.544434 3.544400 4.827818 6 7 8 9 10 6 C 0.000000 7 H 4.827620 0.000000 8 H 2.157624 4.976543 0.000000 9 H 3.414360 2.869232 2.486734 0.000000 10 C 4.281190 1.109944 4.704630 2.802406 0.000000 11 C 3.815905 3.482723 5.370313 4.618901 2.699008 12 H 2.164779 5.329030 4.312290 4.994766 4.618908 13 H 1.089419 5.899068 2.484996 4.312288 5.370341 14 H 4.203535 4.400713 5.898954 5.328936 3.482666 15 S 4.969055 2.428031 5.993539 4.477618 1.779508 16 H 4.827757 1.750403 4.976505 2.869007 1.109938 17 H 4.203776 4.037952 5.899356 5.329424 3.483026 18 O 5.832891 2.704789 6.829438 5.254354 2.639005 19 O 5.832633 3.417357 6.829231 5.254304 2.639218 11 12 13 14 15 11 C 0.000000 12 H 2.802365 0.000000 13 H 4.704597 2.486741 0.000000 14 H 1.109964 2.869165 4.976445 0.000000 15 S 1.779484 4.477573 5.993526 2.427864 0.000000 16 H 3.482968 5.329293 5.899214 4.037788 2.428082 17 H 1.109921 2.869073 4.976630 1.750386 2.428138 18 O 2.639273 5.254509 6.829498 3.417300 1.446423 19 O 2.639090 5.254214 6.829204 2.704695 1.446433 16 17 18 19 16 H 0.000000 17 H 4.401167 0.000000 18 O 3.416992 2.705423 0.000000 19 O 2.705202 3.417137 2.490901 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 -3.112301 -0.697898 0.000107 2 6 0 -1.903600 -1.408973 0.000105 3 6 0 -0.698653 -0.709600 -0.000040 4 6 0 -0.698667 0.709587 -0.000142 5 6 0 -1.903608 1.408964 -0.000133 6 6 0 -3.112306 0.697882 -0.000019 7 1 0 0.781193 -2.018793 -0.875379 8 1 0 -4.055822 -1.242509 0.000205 9 1 0 -1.908935 -2.497388 0.000206 10 6 0 0.647591 -1.349497 -0.000068 11 6 0 0.647549 1.349511 -0.000151 12 1 0 -1.908943 2.497378 -0.000207 13 1 0 -4.055831 1.242487 -0.000016 14 1 0 0.781148 2.018730 0.875245 15 16 0 1.807503 0.000041 0.000024 16 1 0 0.781250 -2.019058 0.875024 17 1 0 0.781294 2.019159 -0.875141 18 8 0 2.543167 -0.000264 -1.245343 19 8 0 2.542903 0.000200 1.245558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275242 0.6758377 0.5999887 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.881396409736 -1.318836001588 0.000202308067 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 -3.597282592529 -2.662573095395 0.000198528615 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 -1.320262709361 -1.340949744265 -0.000075481675 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 -1.320289067057 1.340925017088 -0.000268233740 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 -3.597297514817 2.662556094331 -0.000251226205 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 -5.881405761521 1.318805940171 -0.000035797426 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 1.476240858648 -3.814966072034 -1.654226465109 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 -7.664392738150 -2.348001575080 0.000387501228 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 -3.607364356967 -4.719379363950 0.000389390954 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 1.223769714281 -2.550179920928 -0.000128394006 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 1.223690533052 2.550206029542 -0.000285241275 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 -3.607379128217 4.719360473900 -0.000391065939 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 -7.664409573265 2.347960306237 -0.000030128247 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 1.476156101113 3.814846653196 1.653973456548 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 3.415685826165 0.000077224514 0.000045460798 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 H16 Shell 16 S 6 bf 48 - 48 1.476348573019 -3.815466849463 1.653555827073 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 H17 Shell 17 S 6 bf 49 - 49 1.476432001158 3.815657345697 -1.653776710289 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 O18 Shell 18 SP 6 bf 50 - 53 4.805889311967 -0.000499193000 -2.353357104135 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 4.805390424300 0.000377639944 2.353763609996 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9539943997 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: "H:\Yr3 Comp Lab\E3\E3 pro-chele opt-frq-MO PM6 2.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645184706 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17794 -1.11935 -1.04471 -1.03175 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40653 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32223 0.32732 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36206 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11935 -1.04471 -1.03175 -0.99816 1 1 C 1S 0.03569 0.31605 0.00009 0.35827 -0.15494 2 1PX 0.02233 0.11103 0.00002 0.02775 -0.07836 3 1PY 0.00805 0.06032 0.00001 0.07518 0.11342 4 1PZ 0.00000 -0.00001 -0.00056 -0.00001 -0.00001 5 2 C 1S 0.06677 0.33436 0.00008 0.13766 -0.38407 6 1PX 0.03215 0.01606 -0.00002 -0.14981 -0.05677 7 1PY 0.02939 0.13000 0.00001 0.04885 -0.00718 8 1PZ 0.00000 -0.00001 -0.00267 0.00000 0.00001 9 3 C 1S 0.19728 0.37296 0.00001 -0.23067 -0.28949 10 1PX 0.06147 -0.09871 -0.00003 -0.17683 0.02740 11 1PY 0.04082 0.06813 -0.00004 -0.04608 0.20380 12 1PZ 0.00000 0.00000 -0.01281 0.00001 -0.00002 13 4 C 1S 0.19728 0.37298 -0.00008 -0.23073 0.28940 14 1PX 0.06148 -0.09871 -0.00005 -0.17684 -0.02743 15 1PY -0.04081 -0.06813 -0.00003 0.04603 0.20383 16 1PZ 0.00001 0.00001 -0.01281 0.00000 0.00000 17 5 C 1S 0.06677 0.33437 0.00000 0.13760 0.38408 18 1PX 0.03216 0.01606 -0.00004 -0.14983 0.05673 19 1PY -0.02939 -0.13000 -0.00001 -0.04885 -0.00719 20 1PZ 0.00000 0.00001 -0.00267 0.00001 0.00000 21 6 C 1S 0.03569 0.31605 0.00007 0.35825 0.15501 22 1PX 0.02233 0.11103 0.00000 0.02774 0.07835 23 1PY -0.00805 -0.06032 -0.00003 -0.07519 0.11341 24 1PZ 0.00000 0.00000 -0.00056 0.00001 -0.00001 25 7 H 1S 0.08549 0.02940 0.02109 -0.09918 -0.13854 26 8 H 1S 0.00703 0.08881 0.00003 0.13349 -0.06548 27 9 H 1S 0.01992 0.09570 0.00003 0.03827 -0.17244 28 10 C 1S 0.24856 0.08741 0.00004 -0.28030 -0.30510 29 1PX 0.03785 -0.09859 0.00002 0.07437 0.07721 30 1PY 0.10562 0.02277 -0.00001 -0.06471 0.02095 31 1PZ 0.00000 0.00000 -0.05006 0.00002 -0.00001 32 11 C 1S 0.24858 0.08743 -0.00015 -0.28040 0.30505 33 1PX 0.03786 -0.09860 0.00001 0.07437 -0.07718 34 1PY -0.10562 -0.02278 0.00001 0.06471 0.02097 35 1PZ 0.00003 0.00000 -0.05006 0.00000 0.00001 36 12 H 1S 0.01992 0.09571 -0.00001 0.03824 0.17244 37 13 H 1S 0.00703 0.08881 0.00002 0.13348 0.06552 38 14 H 1S 0.08550 0.02941 -0.02113 -0.09922 0.13853 39 15 S 1S 0.62024 -0.17512 0.00001 0.05209 0.00001 40 1PX 0.05322 -0.13032 0.00010 0.25447 0.00002 41 1PY -0.00001 0.00001 -0.00013 -0.00003 0.12056 42 1PZ 0.00001 0.00000 -0.45513 0.00011 -0.00009 43 1D 0 0.04021 -0.02980 -0.00001 0.04991 0.00000 44 1D+1 -0.00001 0.00001 -0.09997 0.00001 -0.00002 45 1D-1 0.00002 -0.00001 0.00001 0.00001 0.00000 46 1D+2 0.01767 -0.00610 0.00001 0.01160 0.00000 47 1D-2 0.00000 0.00000 -0.00001 0.00000 -0.01981 48 16 H 1S 0.08548 0.02940 -0.02104 -0.09916 -0.13855 49 17 H 1S 0.08547 0.02940 0.02100 -0.09921 0.13853 50 18 O 1S 0.32661 -0.17535 0.58723 0.24983 0.00013 51 1PX -0.12040 0.03556 -0.13609 -0.01076 -0.00002 52 1PY 0.00005 -0.00002 0.00003 0.00002 0.02789 53 1PZ 0.20520 -0.09350 0.15671 0.09960 0.00003 54 19 O 1S 0.32661 -0.17532 -0.58715 0.25007 -0.00009 55 1PX -0.12035 0.03553 0.13606 -0.01079 0.00002 56 1PY -0.00002 0.00001 0.00001 -0.00002 0.02789 57 1PZ -0.20523 0.09350 0.15671 -0.09967 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72276 1 1 C 1S 0.24122 0.32265 0.09274 -0.28162 -0.06360 2 1PX 0.06915 -0.14488 -0.11907 0.05311 0.14103 3 1PY -0.16974 0.12251 0.19273 0.18932 -0.07427 4 1PZ 0.00001 0.00000 -0.00001 -0.00002 0.00000 5 2 C 1S 0.29557 -0.16080 -0.30737 0.07733 0.08778 6 1PX -0.13206 -0.17525 0.02057 0.32334 -0.06187 7 1PY 0.00995 -0.02236 0.18922 0.00585 0.02924 8 1PZ 0.00001 0.00001 -0.00002 -0.00002 0.00001 9 3 C 1S -0.05271 -0.22491 0.20013 0.24560 -0.06338 10 1PX -0.17184 0.19156 0.07530 -0.09796 -0.11081 11 1PY 0.03515 -0.05679 0.31936 -0.15745 0.09854 12 1PZ 0.00001 -0.00001 -0.00003 0.00002 0.00001 13 4 C 1S 0.05257 -0.22497 0.20017 -0.24557 -0.06335 14 1PX 0.17190 0.19148 0.07531 0.09792 -0.11083 15 1PY 0.03519 0.05676 -0.31933 -0.15751 -0.09852 16 1PZ 0.00001 0.00000 0.00001 0.00002 0.00001 17 5 C 1S -0.29562 -0.16069 -0.30736 -0.07735 0.08780 18 1PX 0.13198 -0.17533 0.02062 -0.32333 -0.06182 19 1PY 0.00997 0.02236 -0.18922 0.00581 -0.02924 20 1PZ 0.00000 0.00001 0.00001 0.00002 0.00000 21 6 C 1S -0.24106 0.32276 0.09271 0.28161 -0.06364 22 1PX -0.06921 -0.14485 -0.11906 -0.05309 0.14104 23 1PY -0.16979 -0.12243 -0.19276 0.18930 0.07425 24 1PZ 0.00002 0.00002 0.00002 -0.00001 -0.00001 25 7 H 1S -0.17967 0.10679 -0.13432 -0.11079 -0.13511 26 8 H 1S 0.12173 0.18153 0.04467 -0.21188 -0.08172 27 9 H 1S 0.12761 -0.05766 -0.25067 0.02969 0.02037 28 10 C 1S -0.38422 0.24479 -0.16189 -0.17558 -0.14975 29 1PX -0.02041 0.09925 -0.06433 -0.20997 0.18813 30 1PY 0.02814 0.01702 0.16497 0.04846 0.22168 31 1PZ 0.00000 -0.00001 -0.00001 0.00001 0.00002 32 11 C 1S 0.38431 0.24461 -0.16189 0.17552 -0.14978 33 1PX 0.02047 0.09927 -0.06436 0.21000 0.18813 34 1PY 0.02815 -0.01704 -0.16499 0.04844 -0.22170 35 1PZ 0.00002 0.00002 0.00000 0.00002 0.00002 36 12 H 1S -0.12762 -0.05762 -0.25067 -0.02973 0.02038 37 13 H 1S -0.12164 0.18159 0.04465 0.21186 -0.08175 38 14 H 1S 0.17972 0.10671 -0.13432 0.11076 -0.13511 39 15 S 1S 0.00004 0.12757 -0.02474 0.00002 0.39205 40 1PX -0.00004 -0.20993 0.00848 0.00000 -0.12891 41 1PY 0.20760 -0.00003 -0.00001 0.21008 0.00000 42 1PZ -0.00006 -0.00002 0.00000 -0.00003 -0.00001 43 1D 0 -0.00001 -0.04122 0.00724 0.00000 -0.01806 44 1D+1 -0.00001 0.00001 0.00000 -0.00001 0.00000 45 1D-1 0.00000 -0.00001 0.00000 0.00000 -0.00001 46 1D+2 0.00000 -0.02025 0.01690 0.00000 -0.00974 47 1D-2 -0.03248 0.00001 0.00000 -0.02235 0.00000 48 16 H 1S -0.17968 0.10678 -0.13435 -0.11079 -0.13512 49 17 H 1S 0.17972 0.10670 -0.13436 0.11077 -0.13517 50 18 O 1S 0.00002 -0.22332 0.05097 0.00002 -0.38922 51 1PX -0.00001 -0.03444 0.00710 0.00001 -0.13482 52 1PY 0.05631 -0.00003 0.00000 0.08295 0.00004 53 1PZ 0.00000 -0.03049 -0.00386 -0.00001 0.16289 54 19 O 1S -0.00011 -0.22333 0.05097 -0.00004 -0.38922 55 1PX 0.00000 -0.03445 0.00710 -0.00001 -0.13479 56 1PY 0.05631 0.00000 -0.00001 0.08295 -0.00003 57 1PZ 0.00001 0.03048 0.00386 -0.00002 -0.16293 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59843 -0.59574 -0.59534 -0.55559 1 1 C 1S -0.02044 0.19509 0.00028 0.00060 0.05042 2 1PX 0.23821 -0.16061 -0.00116 -0.31849 0.12780 3 1PY 0.24112 -0.10138 0.00034 0.15400 0.00228 4 1PZ -0.00004 -0.00010 0.08117 -0.00024 0.00003 5 2 C 1S -0.07111 -0.18957 -0.00037 -0.02934 0.02304 6 1PX 0.06020 -0.00752 0.00099 0.33087 0.04596 7 1PY 0.29968 0.21578 0.00015 -0.06104 0.37274 8 1PZ -0.00004 -0.00022 0.14016 -0.00043 0.00004 9 3 C 1S -0.06703 0.18959 0.00052 0.09025 0.10920 10 1PX -0.20884 0.16463 -0.00018 -0.14148 -0.15261 11 1PY -0.02677 -0.08510 -0.00066 -0.17984 -0.01106 12 1PZ 0.00001 -0.00040 0.27421 -0.00077 0.00015 13 4 C 1S -0.06704 -0.18956 -0.00002 0.09026 -0.10920 14 1PX -0.20888 -0.16463 -0.00064 -0.14147 0.15261 15 1PY 0.02676 -0.08514 0.00044 0.17984 -0.01109 16 1PZ 0.00000 -0.00038 0.27424 -0.00083 -0.00009 17 5 C 1S -0.07109 0.18957 0.00018 -0.02936 -0.02304 18 1PX 0.06022 0.00754 0.00099 0.33087 -0.04598 19 1PY -0.29967 0.21582 0.00049 0.06103 0.37274 20 1PZ 0.00002 -0.00021 0.14017 -0.00044 -0.00006 21 6 C 1S -0.02048 -0.19510 -0.00028 0.00061 -0.05042 22 1PX 0.23824 0.16054 -0.00069 -0.31850 -0.12780 23 1PY -0.24114 -0.10134 -0.00062 -0.15400 0.00229 24 1PZ 0.00001 -0.00011 0.08118 -0.00022 0.00000 25 7 H 1S 0.14224 -0.04300 -0.22779 0.01292 -0.08993 26 8 H 1S -0.22353 0.22922 0.00072 0.13611 -0.05306 27 9 H 1S -0.22663 -0.24503 -0.00028 0.02681 -0.25639 28 10 C 1S 0.09142 0.03115 -0.00011 -0.05939 -0.02788 29 1PX 0.15537 -0.31265 -0.00066 -0.07522 0.16513 30 1PY -0.23934 0.08004 -0.00030 -0.12271 0.22397 31 1PZ 0.00000 -0.00067 0.45632 -0.00126 0.00050 32 11 C 1S 0.09139 -0.03117 -0.00026 -0.05939 0.02788 33 1PX 0.15541 0.31265 0.00018 -0.07525 -0.16512 34 1PY 0.23937 0.08005 0.00042 0.12271 0.22398 35 1PZ -0.00002 -0.00062 0.45644 -0.00142 -0.00049 36 12 H 1S -0.22662 0.24506 0.00042 0.02679 0.25639 37 13 H 1S -0.22357 -0.22917 0.00006 0.13612 0.05306 38 14 H 1S 0.14222 0.04301 0.22793 0.01158 0.08941 39 15 S 1S 0.00399 0.00000 0.00027 0.09694 -0.00001 40 1PX 0.05859 0.00001 0.00063 0.22273 0.00000 41 1PY 0.00000 0.22150 0.00031 0.00000 -0.34346 42 1PZ 0.00000 -0.00025 0.16705 -0.00046 0.00005 43 1D 0 -0.00334 0.00000 0.00005 0.01831 0.00000 44 1D+1 0.00000 0.00003 -0.02438 0.00007 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00004 46 1D+2 -0.02079 0.00000 0.00006 0.01945 0.00000 47 1D-2 0.00000 0.00580 0.00000 0.00000 0.00293 48 16 H 1S 0.14228 -0.04368 0.22774 0.01168 -0.08945 49 17 H 1S 0.14231 0.04366 -0.22772 0.01302 0.08998 50 18 O 1S -0.04988 -0.00023 0.18725 -0.21734 -0.00003 51 1PX 0.00499 -0.00020 0.17030 -0.00510 -0.00003 52 1PY 0.00000 0.16437 0.00020 0.00008 -0.28692 53 1PZ 0.03615 0.00007 -0.08834 0.28240 0.00010 54 19 O 1S -0.04987 0.00024 -0.18849 -0.21624 0.00000 55 1PX 0.00500 0.00022 -0.17030 -0.00405 0.00000 56 1PY 0.00001 0.16437 0.00022 -0.00005 -0.28707 57 1PZ -0.03615 0.00009 -0.09000 -0.28188 0.00004 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S -0.00005 0.02236 -0.01817 -0.04701 0.00010 2 1PX -0.00017 0.05564 -0.16796 -0.23337 0.00042 3 1PY -0.00021 0.36920 -0.01416 -0.09818 0.00016 4 1PZ 0.02319 -0.00002 0.00001 0.00029 0.13631 5 2 C 1S -0.00006 0.03625 -0.03193 0.01223 -0.00004 6 1PX -0.00019 0.17988 0.01621 0.17065 -0.00033 7 1PY -0.00045 -0.05027 -0.28757 0.01829 -0.00006 8 1PZ 0.07020 0.00004 0.00001 0.00031 0.15909 9 3 C 1S -0.00003 -0.06410 0.05012 0.00462 0.00002 10 1PX 0.00030 0.02975 0.20989 -0.29201 0.00062 11 1PY 0.00020 -0.31984 -0.02303 0.10468 -0.00018 12 1PZ 0.12911 0.00010 -0.00005 0.00042 0.19566 13 4 C 1S 0.00011 -0.06409 -0.05017 0.00466 -0.00002 14 1PX -0.00019 0.02996 -0.20995 -0.29193 0.00056 15 1PY -0.00020 0.31985 -0.02279 -0.10466 0.00018 16 1PZ -0.12904 -0.00009 0.00010 0.00040 0.19565 17 5 C 1S 0.00003 0.03624 0.03197 0.01221 -0.00002 18 1PX -0.00012 0.17987 -0.01598 0.17067 -0.00037 19 1PY -0.00049 0.05057 -0.28751 -0.01819 0.00000 20 1PZ -0.07016 -0.00005 0.00007 0.00030 0.15908 21 6 C 1S 0.00005 0.02233 0.01818 -0.04701 0.00009 22 1PX 0.00023 0.05550 0.16792 -0.23346 0.00052 23 1PY 0.00019 -0.36919 -0.01447 0.09819 -0.00015 24 1PZ -0.02316 0.00002 0.00002 0.00027 0.13631 25 7 H 1S -0.28841 -0.11612 -0.16295 0.03506 -0.06244 26 8 H 1S 0.00016 -0.15844 0.10308 0.16168 -0.00027 27 9 H 1S 0.00030 0.05141 0.18787 -0.00678 0.00003 28 10 C 1S 0.00005 -0.01616 0.00613 -0.00748 0.00002 29 1PX -0.00017 -0.07253 -0.07530 0.32534 -0.00066 30 1PY -0.00011 0.25173 0.39964 -0.02067 0.00006 31 1PZ 0.54828 0.00028 -0.00027 0.00029 0.11771 32 11 C 1S 0.00003 -0.01614 -0.00616 -0.00749 0.00001 33 1PX 0.00024 -0.07259 0.07534 0.32530 -0.00064 34 1PY 0.00011 -0.25210 0.39940 0.02052 0.00003 35 1PZ -0.54821 -0.00030 0.00027 0.00021 0.11768 36 12 H 1S -0.00033 0.05162 -0.18780 -0.00672 -0.00002 37 13 H 1S -0.00005 -0.15836 -0.10316 0.16173 -0.00034 38 14 H 1S -0.28838 -0.11626 0.16312 0.03525 0.06231 39 15 S 1S -0.00001 0.04908 0.00002 0.03811 -0.00009 40 1PX 0.00009 -0.23325 -0.00016 -0.26956 0.00061 41 1PY 0.00019 0.00011 -0.24890 0.00003 -0.00004 42 1PZ 0.00003 -0.00007 0.00009 -0.00060 -0.27786 43 1D 0 -0.00001 0.01456 0.00001 0.01377 -0.00005 44 1D+1 0.00000 -0.00001 0.00001 -0.00020 -0.09794 45 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1D 0 0.12834 44 1D+1 0.09426 45 1D-1 0.05866 46 1D+2 0.01415 47 1D-2 0.07360 48 16 H 1S 0.77288 49 17 H 1S 0.77287 50 18 O 1S 1.87845 51 1PX 1.72639 52 1PY 1.83952 53 1PZ 1.47983 54 19 O 1S 1.87845 55 1PX 1.72647 56 1PY 1.83953 57 1PZ 1.47975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137207 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169656 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956968 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956975 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169648 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137215 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 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0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797120 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842474 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.848854 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772871 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555556 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772881 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772875 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924190 19 O 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 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.924197 Mulliken charges: 1 1 C -0.137207 2 C -0.169656 3 C 0.043032 4 C 0.043025 5 C -0.169648 6 C -0.137215 7 H 0.227133 8 H 0.151145 9 H 0.157527 10 C -0.797119 11 C -0.797120 12 H 0.157526 13 H 0.151146 14 H 0.227129 15 S 2.444444 16 H 0.227119 17 H 0.227125 18 O -0.924190 19 O -0.924197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013938 2 C -0.012129 3 C 0.043032 4 C 0.043025 5 C -0.012122 6 C 0.013930 10 C -0.342867 11 C -0.342865 15 S 2.444444 18 O -0.924190 19 O -0.924197 APT charges: 1 1 C -0.187349 2 C -0.190084 3 C 0.135118 4 C 0.135110 5 C -0.190063 6 C -0.187378 7 H 0.271833 8 H 0.190317 9 H 0.187812 10 C -1.152558 11 C -1.152582 12 H 0.187811 13 H 0.190318 14 H 0.271823 15 S 3.461536 16 H 0.271832 17 H 0.271853 18 O -1.257638 19 O -1.257628 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002968 2 C -0.002271 3 C 0.135118 4 C 0.135110 5 C -0.002252 6 C 0.002941 10 C -0.608894 11 C -0.608906 15 S 3.461536 18 O -1.257638 19 O -1.257628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5821 Y= 0.0008 Z= -0.0001 Tot= 5.5821 N-N= 3.409539943997D+02 E-N=-6.097499893702D+02 KE=-3.445635155827D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177936 -1.007981 2 O -1.119352 -1.081517 3 O -1.044707 -0.846550 4 O -1.031754 -0.985983 5 O -0.998158 -1.003171 6 O -0.914631 -0.917602 7 O -0.892812 -0.861527 8 O -0.793107 -0.778424 9 O -0.760582 -0.732014 10 O -0.722763 -0.650946 11 O -0.645346 -0.624183 12 O -0.598433 -0.585350 13 O -0.595739 -0.562587 14 O -0.595344 -0.506911 15 O -0.555594 -0.499055 16 O -0.548556 -0.543573 17 O -0.539019 -0.473638 18 O -0.534126 -0.487103 19 O -0.523542 -0.436755 20 O -0.522520 -0.393912 21 O -0.480351 -0.458390 22 O -0.476078 -0.442093 23 O -0.459286 -0.434136 24 O -0.433023 -0.302709 25 O -0.428161 -0.264091 26 O -0.421129 -0.258115 27 O -0.406535 -0.303774 28 O -0.372864 -0.395687 29 O -0.361021 -0.390397 30 V -0.007551 -0.287260 31 V -0.007473 -0.285220 32 V 0.024099 -0.191579 33 V 0.076915 -0.243508 34 V 0.096670 -0.192254 35 V 0.107091 -0.157921 36 V 0.122458 -0.172031 37 V 0.133583 -0.123963 38 V 0.138750 -0.114756 39 V 0.145588 -0.223726 40 V 0.159391 -0.193460 41 V 0.162823 -0.175574 42 V 0.164762 -0.183532 43 V 0.169621 -0.270386 44 V 0.172263 -0.200698 45 V 0.177263 -0.212075 46 V 0.187928 -0.248189 47 V 0.197847 -0.259577 48 V 0.204113 -0.266051 49 V 0.206693 -0.257919 50 V 0.209458 -0.234427 51 V 0.211512 -0.228982 52 V 0.214946 -0.200663 53 V 0.322234 -0.117598 54 V 0.327324 -0.116749 55 V 0.329618 -0.111708 56 V 0.345368 -0.076456 57 V 0.362061 -0.039393 Total kinetic energy from orbitals=-3.445635155827D+01 Exact polarizability: 112.847 -0.001 89.451 -0.003 0.000 42.432 Approx polarizability: 83.513 -0.001 79.039 -0.003 -0.001 32.956 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7308 -1.0839 -0.1617 -0.0094 0.4116 0.9742 Low frequencies --- 51.5535 127.8429 230.4393 Diagonal vibrational polarizability: 47.8244932 41.0236136 108.8514374 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 51.5535 127.8429 230.4393 Red. masses -- 5.0474 3.8461 3.5028 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7750 0.0000 12.2133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 14 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 17 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 18 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 19 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4261 298.7316 299.2816 Red. masses -- 3.2578 10.8267 5.8768 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.1254 20.9367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 2 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 3 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 4 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 5 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 6 6 0.00 0.00 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 7 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 8 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.38 0.04 0.00 10 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 11 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 12 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 14 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 17 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 18 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 19 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 324.9545 403.9928 450.0177 Red. masses -- 2.6818 2.5576 6.7352 Frc consts -- 0.1669 0.2459 0.8036 IR Inten -- 7.9680 14.2607 151.1889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 7 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 14 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 15 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 17 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 18 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 454.9683 495.8667 535.1852 Red. masses -- 2.3522 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6378 0.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 2 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 3 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 4 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 5 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 7 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 8 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 11 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 14 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 17 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 18 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9456 637.9609 796.5455 Red. masses -- 6.5185 2.5558 1.1837 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 22.9894 0.0000 43.7138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 -0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 0.16 -0.21 0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 8 1 -0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 9 1 -0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 10 6 0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 11 6 0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 1 -0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 13 1 -0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 14 1 0.16 0.21 -0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.16 -0.21 -0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 17 1 0.16 0.21 0.02 0.18 0.22 0.15 0.06 0.09 0.06 18 8 0.01 0.00 0.09 0.00 0.01 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.9320 824.5919 850.0793 Red. masses -- 4.5348 5.8579 6.3758 Frc consts -- 1.7011 2.3468 2.7146 IR Inten -- 38.4326 11.9923 198.6665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 2 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 3 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 4 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 5 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 6 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 7 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 8 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 9 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 10 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 11 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 12 1 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 13 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 14 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 15 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 16 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 17 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 18 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6458 885.0539 900.2178 Red. masses -- 1.4865 2.9397 1.8408 Frc consts -- 0.6700 1.3567 0.8789 IR Inten -- 0.0000 11.8261 61.7279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.06 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 11 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 14 1 0.06 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 17 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2404 956.4839 983.6249 Red. masses -- 1.4438 1.4839 1.6451 Frc consts -- 0.7095 0.7999 0.9378 IR Inten -- 0.0000 1.9786 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 14 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 17 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 18 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4680 1036.0807 1052.4179 Red. masses -- 15.6048 1.2136 1.1907 Frc consts -- 9.7250 0.7676 0.7770 IR Inten -- 438.4403 93.1616 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 3 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 4 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 5 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 6 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 8 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 11 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 12 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 14 1 -0.11 -0.07 0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 15 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 1 -0.12 0.07 0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 17 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 18 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.3110 1136.9190 1146.4367 Red. masses -- 3.4473 1.4859 1.5246 Frc consts -- 2.3529 1.1316 1.1806 IR Inten -- 76.8295 16.4522 7.7313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 2 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 3 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 4 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 5 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 6 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 7 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 8 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 9 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 10 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 11 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 12 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 13 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 14 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 15 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 17 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 18 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7516 1204.2501 1209.1361 Red. masses -- 6.3960 1.1305 1.1624 Frc consts -- 5.2984 0.9659 1.0013 IR Inten -- 627.7397 130.6173 29.9755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 7 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.35 -0.27 8 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.16 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 10 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 11 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 13 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.16 0.00 14 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 17 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.34 -0.27 18 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2439 1232.4460 1246.4670 Red. masses -- 1.1973 1.2290 1.3703 Frc consts -- 1.0487 1.0998 1.2544 IR Inten -- 55.8417 119.4124 291.9553 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 2 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 3 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 4 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 5 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 6 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 7 1 0.39 -0.14 0.18 0.14 -0.16 0.16 0.39 -0.09 0.15 8 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.21 -0.26 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 10 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 11 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 13 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.21 0.26 0.00 14 1 -0.40 -0.14 0.18 0.14 0.16 -0.16 0.39 0.09 -0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 16 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 0.39 -0.09 -0.15 17 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 0.39 0.09 0.15 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0730 1288.6100 1374.3208 Red. masses -- 1.9395 1.5768 3.9690 Frc consts -- 1.8029 1.5426 4.4168 IR Inten -- 51.9855 0.2347 58.1456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 2 6 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 3 6 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 4 6 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 5 6 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 6 6 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 7 1 -0.03 -0.11 0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 8 1 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 10 6 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 11 6 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 12 1 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 13 1 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 14 1 0.03 -0.11 0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.03 -0.11 -0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 17 1 0.03 -0.11 -0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 18 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1498.3573 1519.1978 1642.0707 Red. masses -- 5.1512 5.5932 10.3481 Frc consts -- 6.8137 7.6057 16.4397 IR Inten -- 6.2070 78.3375 0.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.17 0.00 -0.06 -0.07 0.00 -0.11 0.45 0.00 2 6 -0.07 0.19 0.00 0.23 0.01 0.00 -0.08 -0.21 0.00 3 6 -0.21 -0.07 0.00 -0.22 0.29 0.00 0.21 0.34 0.00 4 6 0.21 -0.07 0.00 -0.22 -0.29 0.00 0.21 -0.34 0.00 5 6 0.07 0.19 0.00 0.23 -0.01 0.00 -0.07 0.21 0.00 6 6 -0.25 -0.17 0.00 -0.06 0.07 0.00 -0.11 -0.45 0.00 7 1 -0.05 -0.03 0.01 0.13 -0.02 0.02 0.09 0.02 0.02 8 1 -0.17 0.50 0.00 -0.16 0.14 0.00 0.15 -0.11 0.00 9 1 0.01 0.16 0.00 -0.46 0.03 0.00 0.08 -0.12 0.00 10 6 0.08 -0.01 0.00 0.08 -0.07 0.00 -0.05 0.00 0.00 11 6 -0.08 -0.01 0.00 0.08 0.07 0.00 -0.05 0.00 0.00 12 1 -0.01 0.16 0.00 -0.46 -0.03 0.00 0.08 0.12 0.00 13 1 0.17 0.50 0.00 -0.16 -0.14 0.00 0.15 0.11 0.00 14 1 0.05 -0.03 0.01 0.13 0.02 -0.02 0.09 -0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.05 -0.03 -0.01 0.13 -0.02 -0.02 0.09 0.02 -0.02 17 1 0.05 -0.03 -0.01 0.13 0.02 0.02 0.09 -0.02 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.0205 2657.8395 2659.1432 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4279 4.5119 4.5217 IR Inten -- 2.6589 0.0017 326.2699 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.02 -0.03 0.07 -0.32 -0.37 -0.07 0.32 0.38 8 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 11 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 12 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 0.02 -0.03 0.07 0.32 0.38 0.07 0.32 0.38 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.02 0.03 -0.07 0.32 -0.37 0.07 -0.32 0.38 17 1 -0.03 0.02 0.03 -0.07 -0.32 0.38 -0.07 -0.32 0.38 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.0401 2745.3998 2747.2036 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6440 4.6768 4.7538 IR Inten -- 266.6187 24.2253 4.2992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 7 1 -0.06 0.29 0.39 0.06 -0.29 -0.38 -0.01 0.05 0.06 8 1 0.06 0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 0.00 9 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 10 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 11 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 12 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 13 1 -0.06 0.03 0.00 0.02 -0.01 0.00 0.55 -0.32 0.00 14 1 0.06 0.29 0.39 0.06 0.29 0.38 0.01 0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.29 -0.39 0.06 -0.29 0.38 -0.01 0.05 -0.06 17 1 0.06 0.29 -0.39 0.06 0.29 -0.38 0.01 0.05 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8348 2758.3014 2767.5544 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8064 4.8661 IR Inten -- 88.5905 330.9609 81.6738 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 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 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 7 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 8 1 0.45 0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 9 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 0.45 -0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 14 1 0.01 0.05 0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 17 1 0.01 0.05 -0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.035192670.376563007.95878 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03244 0.02879 Rotational constants (GHZ): 2.52752 0.67584 0.59999 Zero-point vibrational energy 357596.6 (Joules/Mol) 85.46763 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.17 183.94 331.55 379.01 429.81 (Kelvin) 430.60 467.54 581.25 647.47 654.60 713.44 770.01 844.48 917.88 1146.05 1148.04 1186.40 1223.07 1258.42 1273.39 1295.21 1313.95 1376.17 1415.22 1479.73 1490.69 1514.19 1548.57 1635.77 1649.46 1706.03 1732.65 1739.67 1754.22 1773.21 1793.39 1807.21 1854.02 1977.34 2155.80 2185.78 2362.57 2388.40 3824.03 3825.91 3942.30 3950.01 3952.61 3962.15 3968.58 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145234 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044533 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.337 Vibration 1 0.596 1.977 4.757 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.794 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176807D-46 -46.752501 -107.651612 Total V=0 0.786378D+16 15.895631 36.601044 Vib (Bot) 0.240911D-60 -60.618144 -139.578434 Vib (Bot) 1 0.400926D+01 0.603064 1.388606 Vib (Bot) 2 0.159551D+01 0.202900 0.467194 Vib (Bot) 3 0.854544D+00 -0.068265 -0.157187 Vib (Bot) 4 0.736080D+00 -0.133075 -0.306416 Vib (Bot) 5 0.637068D+00 -0.195814 -0.450879 Vib (Bot) 6 0.635701D+00 -0.196747 -0.453027 Vib (Bot) 7 0.576766D+00 -0.239000 -0.550318 Vib (Bot) 8 0.439894D+00 -0.356652 -0.821222 Vib (Bot) 9 0.381062D+00 -0.419004 -0.964792 Vib (Bot) 10 0.375398D+00 -0.425509 -0.979770 Vib (Bot) 11 0.332660D+00 -0.477999 -1.100634 Vib (Bot) 12 0.297384D+00 -0.526683 -1.212732 Vib (Bot) 13 0.257811D+00 -0.588699 -1.355530 Vib (V=0) 0.107149D+03 2.029989 4.674222 Vib (V=0) 1 0.454032D+01 0.657086 1.512997 Vib (V=0) 2 0.217202D+01 0.336864 0.775658 Vib (V=0) 3 0.149007D+01 0.173208 0.398826 Vib (V=0) 4 0.138984D+01 0.142965 0.329188 Vib (V=0) 5 0.130985D+01 0.117221 0.269912 Vib (V=0) 6 0.130877D+01 0.116865 0.269091 Vib (V=0) 7 0.126332D+01 0.101514 0.233744 Vib (V=0) 8 0.116596D+01 0.066685 0.153547 Vib (V=0) 9 0.112866D+01 0.052562 0.121028 Vib (V=0) 10 0.112524D+01 0.051245 0.117995 Vib (V=0) 11 0.110055D+01 0.041611 0.095812 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857291D+06 5.933128 13.661533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002602 0.000007435 -0.000000549 2 6 0.000006000 0.000003480 -0.000001990 3 6 -0.000020864 0.000005923 0.000005902 4 6 -0.000019793 -0.000006036 -0.000010002 5 6 0.000011053 -0.000001421 -0.000001137 6 6 -0.000002296 -0.000008460 0.000000674 7 1 -0.000005742 -0.000000327 0.000005482 8 1 0.000000330 0.000000080 0.000000250 9 1 -0.000000215 -0.000000281 0.000000025 10 6 0.000030805 -0.000004020 0.000004631 11 6 0.000004634 -0.000007148 0.000032778 12 1 0.000000070 0.000000133 -0.000000418 13 1 0.000000009 0.000000095 -0.000000183 14 1 0.000002407 -0.000008596 -0.000009681 15 16 0.000012329 0.000031372 -0.000013641 16 1 0.000000048 -0.000006056 -0.000005922 17 1 0.000004996 0.000012182 -0.000001906 18 8 -0.000014236 -0.000016637 -0.000011247 19 8 -0.000006933 -0.000001716 0.000006933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032778 RMS 0.000010257 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019345 RMS 0.000004732 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14916 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22426 0.24285 0.25032 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28072 Eigenvalues --- 0.28308 0.28531 0.36958 0.39095 0.46348 Eigenvalues --- 0.46735 0.51631 0.52346 0.53749 0.54471 Eigenvalues --- 0.68760 Angle between quadratic step and forces= 61.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013723 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65006 0.00000 0.00000 -0.00002 -0.00002 2.65004 R2 2.63764 0.00001 0.00000 0.00003 0.00003 2.63767 R3 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63278 0.00001 0.00000 0.00002 0.00002 2.63280 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68187 0.00000 0.00000 0.00000 0.00000 2.68187 R7 2.81680 -0.00002 0.00000 -0.00006 -0.00006 2.81674 R8 2.63277 0.00001 0.00000 0.00003 0.00003 2.63280 R9 2.81677 -0.00001 0.00000 -0.00003 -0.00003 2.81674 R10 2.65006 0.00000 0.00000 -0.00002 -0.00002 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R14 3.36278 0.00000 0.00000 0.00000 0.00000 3.36278 R15 2.09748 -0.00001 0.00000 -0.00001 -0.00001 2.09747 R16 2.09753 0.00000 0.00000 -0.00006 -0.00006 2.09747 R17 3.36274 0.00001 0.00000 0.00005 0.00005 3.36278 R18 2.09745 -0.00001 0.00000 0.00002 0.00002 2.09747 R19 2.73334 0.00002 0.00000 0.00003 0.00003 2.73338 R20 2.73336 0.00001 0.00000 0.00001 0.00001 2.73338 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A3 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A5 2.09766 0.00000 0.00000 0.00001 0.00001 2.09768 A6 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A7 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A8 2.17199 0.00000 0.00000 -0.00002 -0.00002 2.17197 A9 2.01452 0.00000 0.00000 0.00001 0.00001 2.01453 A10 2.09671 0.00000 0.00000 -0.00002 -0.00002 2.09669 A11 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17196 0.00000 0.00000 0.00001 0.00001 2.17197 A13 2.08392 0.00000 0.00000 0.00001 0.00001 2.08393 A14 2.10160 0.00000 0.00000 -0.00001 -0.00001 2.10158 A15 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A18 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A19 1.94721 0.00000 0.00000 0.00011 0.00011 1.94732 A20 1.83706 0.00000 0.00000 0.00001 0.00001 1.83707 A21 1.94734 0.00000 0.00000 -0.00002 -0.00002 1.94732 A22 1.95939 0.00000 0.00000 0.00001 0.00001 1.95940 A23 1.81677 0.00000 0.00000 -0.00004 -0.00004 1.81673 A24 1.95946 0.00000 0.00000 -0.00006 -0.00006 1.95940 A25 1.94716 0.00000 0.00000 0.00016 0.00016 1.94732 A26 1.83708 0.00000 0.00000 -0.00001 -0.00001 1.83707 A27 1.94750 0.00000 0.00000 -0.00018 -0.00018 1.94732 A28 1.95917 0.00001 0.00000 0.00022 0.00022 1.95940 A29 1.81674 0.00000 0.00000 -0.00001 -0.00001 1.81673 A30 1.95958 0.00000 0.00000 -0.00019 -0.00019 1.95940 A31 1.72160 0.00000 0.00000 -0.00002 -0.00002 1.72158 A32 1.90849 0.00001 0.00000 0.00018 0.00018 1.90867 A33 1.90872 0.00000 0.00000 -0.00005 -0.00005 1.90867 A34 1.90881 -0.00001 0.00000 -0.00014 -0.00014 1.90867 A35 1.90860 0.00000 0.00000 0.00007 0.00007 1.90867 A36 2.07467 0.00000 0.00000 -0.00004 -0.00004 2.07463 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D14 3.14149 0.00000 0.00000 0.00011 0.00011 -3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D17 1.01226 0.00000 0.00000 -0.00025 -0.00025 1.01201 D18 -3.14142 0.00000 0.00000 -0.00017 -0.00017 3.14159 D19 -1.01175 0.00000 0.00000 -0.00026 -0.00026 -1.01201 D20 -2.12936 0.00000 0.00000 -0.00023 -0.00023 -2.12959 D21 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D22 2.12982 0.00000 0.00000 -0.00023 -0.00023 2.12959 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -3.14151 0.00000 0.00000 -0.00009 -0.00009 3.14159 D26 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D27 -2.12926 -0.00001 0.00000 -0.00033 -0.00033 -2.12959 D28 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00000 D29 2.12989 0.00000 0.00000 -0.00030 -0.00030 2.12959 D30 1.01225 -0.00001 0.00000 -0.00025 -0.00025 1.01201 D31 3.14149 0.00001 0.00000 0.00011 0.00011 3.14159 D32 -1.01178 0.00000 0.00000 -0.00022 -0.00022 -1.01201 D33 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -3.14157 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D36 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D37 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D38 -1.99214 0.00001 0.00000 0.00024 0.00024 -1.99189 D39 1.99170 0.00000 0.00000 0.00020 0.00020 1.99189 D40 2.12146 0.00000 0.00000 0.00028 0.00028 2.12175 D41 0.12947 0.00001 0.00000 0.00038 0.00038 0.12985 D42 -2.16988 0.00000 0.00000 0.00034 0.00034 -2.16954 D43 -2.12195 0.00000 0.00000 0.00020 0.00020 -2.12175 D44 2.16924 0.00000 0.00000 0.00030 0.00030 2.16954 D45 -0.13011 0.00000 0.00000 0.00026 0.00026 -0.12985 D46 0.00010 -0.00001 0.00000 -0.00010 -0.00010 0.00000 D47 1.99185 0.00001 0.00000 0.00005 0.00005 1.99189 D48 -1.99183 -0.00001 0.00000 -0.00006 -0.00006 -1.99189 D49 2.12153 0.00000 0.00000 0.00021 0.00021 2.12175 D50 -2.16990 0.00001 0.00000 0.00036 0.00036 -2.16954 D51 0.12961 0.00000 0.00000 0.00025 0.00025 0.12985 D52 -2.12197 0.00000 0.00000 0.00023 0.00023 -2.12175 D53 -0.13022 0.00001 0.00000 0.00037 0.00037 -0.12985 D54 2.16928 0.00000 0.00000 0.00026 0.00026 2.16954 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.688686D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,16) 1.1099 -DE/DX = 0.0 ! ! R16 R(11,14) 1.11 -DE/DX = 0.0 ! ! R17 R(11,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4684 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5378 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1873 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4125 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1311 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4457 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4233 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1325 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4235 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.444 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3996 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4128 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1876 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4683 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9939 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5379 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5671 -DE/DX = 0.0 ! ! A20 A(3,10,15) 105.256 -DE/DX = 0.0 ! ! A21 A(3,10,16) 111.5746 -DE/DX = 0.0 ! ! A22 A(7,10,15) 112.2646 -DE/DX = 0.0 ! ! A23 A(7,10,16) 104.0933 -DE/DX = 0.0 ! ! A24 A(15,10,16) 112.2688 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5642 -DE/DX = 0.0 ! ! A26 A(4,11,15) 105.257 -DE/DX = 0.0 ! ! A27 A(4,11,17) 111.5833 -DE/DX = 0.0 ! ! A28 A(14,11,15) 112.2524 -DE/DX = 0.0 ! ! A29 A(14,11,17) 104.0917 -DE/DX = 0.0 ! ! A30 A(15,11,17) 112.2758 -DE/DX = 0.0 ! ! A31 A(10,15,11) 98.6402 -DE/DX = 0.0 ! ! A32 A(10,15,18) 109.3486 -DE/DX = 0.0 ! ! A33 A(10,15,19) 109.3614 -DE/DX = 0.0 ! ! A34 A(11,15,18) 109.3666 -DE/DX = 0.0 ! ! A35 A(11,15,19) 109.3548 -DE/DX = 0.0 ! ! A36 A(18,15,19) 118.8699 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9999 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9991 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0008 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0006 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.002 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0005 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0014 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0017 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.0061 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -180.0003 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.0047 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.998 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 180.0099 -DE/DX = 0.0 ! ! D19 D(2,3,10,16) -57.9689 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.0034 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 0.0084 -DE/DX = 0.0 ! ! D22 D(4,3,10,16) 122.0297 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9998 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 180.005 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0046 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -121.9976 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -0.0015 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 122.0338 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 57.9978 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 179.9939 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -57.9708 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0011 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 180.0003 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.9985 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0007 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) -0.0081 -DE/DX = 0.0 ! ! D38 D(3,10,15,18) -114.141 -DE/DX = 0.0 ! ! D39 D(3,10,15,19) 114.1158 -DE/DX = 0.0 ! ! D40 D(7,10,15,11) 121.551 -DE/DX = 0.0 ! ! D41 D(7,10,15,18) 7.4181 -DE/DX = 0.0 ! ! D42 D(7,10,15,19) -124.3251 -DE/DX = 0.0 ! ! D43 D(16,10,15,11) -121.5786 -DE/DX = 0.0 ! ! D44 D(16,10,15,18) 124.2885 -DE/DX = 0.0 ! ! D45 D(16,10,15,19) -7.4547 -DE/DX = 0.0 ! ! D46 D(4,11,15,10) 0.0057 -DE/DX = 0.0 ! ! D47 D(4,11,15,18) 114.1245 -DE/DX = 0.0 ! ! D48 D(4,11,15,19) -114.1234 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) 121.555 -DE/DX = 0.0 ! ! D50 D(14,11,15,18) -124.3262 -DE/DX = 0.0 ! ! D51 D(14,11,15,19) 7.4258 -DE/DX = 0.0 ! ! D52 D(17,11,15,10) -121.5801 -DE/DX = 0.0 ! ! D53 D(17,11,15,18) -7.4613 -DE/DX = 0.0 ! ! 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THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 12:44:16 2018.