Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4140. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\daexo\exo_prod uct_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99801 -0.93119 0.16237 C -1.72491 -1.48983 0.0408 C -0.60533 -0.66521 -0.16359 C -0.77938 0.73126 -0.2236 C -2.06024 1.28434 -0.0978 C -3.16866 0.45581 0.08678 H 0.96985 -1.34006 -1.43924 H -3.86165 -1.57715 0.31519 H -1.6016 -2.56974 0.09671 C 0.73763 -1.26648 -0.35331 C 0.42657 1.61461 -0.37237 H -2.19269 2.36486 -0.14193 H -4.16335 0.88835 0.17729 H 0.23409 2.67071 -0.09492 S 2.08744 -0.32506 0.47298 O 1.41825 1.21129 0.57989 O 3.15764 -0.32517 -0.5274 H 0.85361 1.58249 -1.39322 H 0.78964 -2.30728 0.01688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5022 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1129 estimate D2E/DX2 ! ! R14 R(10,15) 1.8415 estimate D2E/DX2 ! ! R15 R(10,19) 1.1059 estimate D2E/DX2 ! ! R16 R(11,14) 1.1088 estimate D2E/DX2 ! ! R17 R(11,16) 1.4328 estimate D2E/DX2 ! ! R18 R(11,18) 1.107 estimate D2E/DX2 ! ! R19 R(15,16) 1.6792 estimate D2E/DX2 ! ! R20 R(15,17) 1.465 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2148 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8755 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9097 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2983 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7398 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.96 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3052 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1258 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5447 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0392 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2088 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7137 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2321 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9398 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.828 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9002 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0521 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0468 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.9048 estimate D2E/DX2 ! ! A20 A(3,10,15) 113.512 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.4076 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.5832 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.7491 estimate D2E/DX2 ! ! A24 A(15,10,19) 107.2451 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.325 estimate D2E/DX2 ! ! A26 A(4,11,16) 108.922 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.5771 estimate D2E/DX2 ! ! A28 A(14,11,16) 102.8245 estimate D2E/DX2 ! ! A29 A(14,11,18) 108.9867 estimate D2E/DX2 ! ! A30 A(16,11,18) 109.7378 estimate D2E/DX2 ! ! A31 A(10,15,16) 101.7828 estimate D2E/DX2 ! ! A32 A(10,15,17) 103.2399 estimate D2E/DX2 ! ! A33 A(16,15,17) 109.5533 estimate D2E/DX2 ! ! A34 A(11,16,15) 119.4106 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2492 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7509 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6657 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.164 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6252 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7147 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.46 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2002 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9764 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.2438 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.523 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2568 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.838 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 176.9266 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.3746 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.8609 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 96.9536 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -141.2334 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -19.2892 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -81.2442 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 40.5687 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 162.5129 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0269 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8447 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.7573 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.1143 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -161.9103 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -48.1231 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 73.8266 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 15.8388 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 129.626 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -108.4243 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.7619 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.578 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.1099 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.5503 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -23.8248 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -137.4219 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 98.7215 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -14.8756 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -148.5976 estimate D2E/DX2 ! ! D42 D(19,10,15,17) 97.8053 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 63.2408 estimate D2E/DX2 ! ! D44 D(14,11,16,15) -176.2744 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -60.4142 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -26.6867 estimate D2E/DX2 ! ! D47 D(17,15,16,11) 82.1192 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998013 -0.931189 0.162369 2 6 0 -1.724912 -1.489831 0.040803 3 6 0 -0.605326 -0.665212 -0.163588 4 6 0 -0.779380 0.731265 -0.223605 5 6 0 -2.060238 1.284339 -0.097802 6 6 0 -3.168655 0.455809 0.086778 7 1 0 0.969851 -1.340065 -1.439238 8 1 0 -3.861650 -1.577152 0.315193 9 1 0 -1.601603 -2.569742 0.096712 10 6 0 0.737627 -1.266484 -0.353313 11 6 0 0.426567 1.614607 -0.372371 12 1 0 -2.192692 2.364857 -0.141931 13 1 0 -4.163347 0.888354 0.177294 14 1 0 0.234088 2.670709 -0.094924 15 16 0 2.087435 -0.325057 0.472982 16 8 0 1.418250 1.211288 0.579889 17 8 0 3.157638 -0.325173 -0.527403 18 1 0 0.853609 1.582488 -1.393220 19 1 0 0.789643 -2.307284 0.016880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395581 0.000000 3 C 2.429392 1.405434 0.000000 4 C 2.799118 2.428416 1.408561 0.000000 5 C 2.419850 2.797797 2.433484 1.400826 0.000000 6 C 1.399498 2.423226 2.808920 2.425046 1.396109 7 H 4.298403 3.078099 2.136326 2.971191 4.227100 8 H 1.089262 2.156054 3.415335 3.888378 3.406432 9 H 2.153863 1.088365 2.165077 3.416913 3.886144 10 C 3.785941 2.503858 1.483591 2.511798 3.794736 11 C 4.300555 3.799620 2.511169 1.502243 2.523621 12 H 3.406620 3.887265 3.420748 2.161653 1.089500 13 H 2.160779 3.408865 3.897343 3.411250 2.157672 14 H 4.846271 4.600673 3.440596 2.192058 2.680664 15 S 5.130854 4.009672 2.787811 3.133637 4.485436 16 O 4.926247 4.179249 2.858124 2.388641 3.544641 17 O 6.223752 5.051592 3.795772 4.087599 5.477346 18 H 4.855247 4.259616 2.948328 2.181567 3.202733 19 H 4.032511 2.644199 2.162153 3.428183 4.586363 6 7 8 9 10 6 C 0.000000 7 H 4.762470 0.000000 8 H 2.159941 5.145643 0.000000 9 H 3.407302 3.237843 2.478060 0.000000 10 C 4.291737 1.112913 4.657978 2.715327 0.000000 11 C 3.805162 3.188016 5.389701 4.673574 2.897897 12 H 2.156218 5.040945 4.305092 4.975601 4.670983 13 H 1.088439 5.824839 2.487722 4.304353 5.380001 14 H 4.064168 4.293580 5.915031 5.555971 3.977663 15 S 5.327795 2.436354 6.081469 4.334651 1.841476 16 O 4.674784 3.284408 5.976856 4.863041 2.733764 17 O 6.403838 2.578345 7.179682 5.298867 2.602466 18 H 4.431524 2.925225 5.927535 5.048661 3.035045 19 H 4.827804 1.757346 4.717692 2.406931 1.105899 11 12 13 14 15 11 C 0.000000 12 H 2.734318 0.000000 13 H 4.679411 2.483032 0.000000 14 H 1.108772 2.446429 4.752718 0.000000 15 S 2.689870 5.092469 6.374330 3.568196 0.000000 16 O 1.432794 3.858840 5.605408 1.996878 1.679165 17 O 3.353436 6.000907 7.454265 4.208264 1.464959 18 H 1.107036 3.384933 5.302658 1.803774 2.940028 19 H 3.957849 5.545128 5.896605 5.010145 2.412782 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 2.085610 3.114059 0.000000 19 H 3.618352 3.135667 4.137970 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 2.998013 -0.931189 -0.162369 2 6 0 1.724912 -1.489831 -0.040803 3 6 0 0.605326 -0.665212 0.163588 4 6 0 0.779380 0.731265 0.223605 5 6 0 2.060238 1.284339 0.097802 6 6 0 3.168655 0.455809 -0.086778 7 1 0 -0.969851 -1.340065 1.439238 8 1 0 3.861650 -1.577152 -0.315193 9 1 0 1.601603 -2.569742 -0.096712 10 6 0 -0.737626 -1.266484 0.353313 11 6 0 -0.426567 1.614607 0.372371 12 1 0 2.192692 2.364857 0.141931 13 1 0 4.163347 0.888354 -0.177294 14 1 0 -0.234088 2.670709 0.094924 15 16 0 -2.087435 -0.325057 -0.472982 16 8 0 -1.418250 1.211288 -0.579889 17 8 0 -3.157638 -0.325173 0.527403 18 1 0 -0.853609 1.582488 1.393220 19 1 0 -0.789643 -2.307284 -0.016880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254762 0.6885751 0.5673171 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665423419562 -1.759692470905 -0.306833248263 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 3.259610547767 -2.815372215216 -0.077105667357 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 1.143899757518 -1.257068784179 0.309136836444 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 1.472814924101 1.381889654255 0.422551660487 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 3.893284700757 2.427048234940 0.184819105196 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 5.987890689406 0.861353499178 -0.163986090878 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 -1.832752532666 -2.532355378851 2.719764806229 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 7.297461130394 -2.980385783728 -0.595629038254 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 3.026591876935 -4.856108347640 -0.182759953090 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 -1.393912072013 -2.393307459075 0.667663917581 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 -0.806095638569 3.051165400480 0.703678601681 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 4.143586636725 4.468931809076 0.268211283249 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 7.867585494407 1.678746412518 -0.335036824981 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 -0.442362834773 5.046907890700 0.179381078098 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 -3.944681338490 -0.614267934237 -0.893806732679 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.680104295442 2.289003097087 -1.095831835546 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.967071933980 -0.614487993257 0.996646812487 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.613086856371 2.990468474071 2.632804352807 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.492209634613 -4.360134115847 -0.031898486073 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008629393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789678033680E-01 A.U. after 22 cycles NFock= 21 Conv=0.35D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.16076 -1.11125 -1.07099 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11125 -1.07099 -1.00380 -0.98288 1 1 C 1S 0.02879 0.30694 -0.21958 -0.15099 0.36053 2 1PX -0.01698 -0.09889 0.04657 -0.06041 -0.04431 3 1PY 0.00711 0.06949 -0.03946 -0.11449 -0.02416 4 1PZ 0.00255 0.01734 -0.00894 0.00022 0.00383 5 2 C 1S 0.05807 0.32379 -0.18364 0.18945 0.29215 6 1PX -0.02541 0.00043 -0.03879 -0.16875 0.10617 7 1PY 0.02355 0.12509 -0.04905 -0.00471 0.00591 8 1PZ 0.00426 0.00908 -0.00016 0.02322 -0.01415 9 3 C 1S 0.15795 0.36640 -0.05447 0.40559 -0.04527 10 1PX -0.04853 0.09679 -0.08982 -0.10181 0.07737 11 1PY 0.02177 0.06032 0.05206 -0.11166 -0.16548 12 1PZ 0.00247 -0.00853 0.00770 0.01290 -0.02785 13 4 C 1S 0.13607 0.38619 0.06606 -0.01071 -0.39829 14 1PX -0.04637 0.06545 -0.14803 -0.11088 0.00913 15 1PY -0.02672 -0.06332 0.06625 -0.16875 -0.10192 16 1PZ -0.00315 -0.01562 0.00182 0.01144 -0.01945 17 5 C 1S 0.04607 0.33291 -0.11003 -0.30108 -0.25339 18 1PX -0.02293 -0.03505 -0.06221 -0.06710 0.15213 19 1PY -0.01833 -0.11932 0.06337 0.03181 -0.03080 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02353 21 6 C 1S 0.02684 0.30637 -0.20265 -0.33282 0.12036 22 1PX -0.01672 -0.11472 0.04471 0.04997 0.05323 23 1PY -0.00480 -0.04467 0.04223 -0.01898 -0.15162 24 1PZ 0.00145 0.01056 -0.00319 -0.00641 -0.01722 25 7 H 1S 0.09759 0.02877 -0.01007 0.17639 -0.02082 26 8 H 1S 0.00603 0.08675 -0.07204 -0.05849 0.15378 27 9 H 1S 0.01995 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23188 0.08731 -0.01222 0.44147 -0.02783 29 1PX -0.04993 0.09981 0.01379 0.11242 -0.00170 30 1PY 0.07259 0.02399 0.02894 0.01408 -0.02587 31 1PZ -0.02521 -0.00378 -0.00258 -0.01310 -0.01613 32 11 C 1S 0.16108 0.18115 0.35701 -0.09945 -0.26649 33 1PX -0.04581 0.04944 -0.10911 0.02860 -0.18795 34 1PY -0.07156 -0.05001 -0.06430 -0.03239 0.00293 35 1PZ -0.03865 -0.02532 -0.10941 0.04077 -0.06857 36 12 H 1S 0.01368 0.09940 -0.02196 -0.12625 -0.12386 37 13 H 1S 0.00538 0.08615 -0.06564 -0.13327 0.04946 38 14 H 1S 0.04341 0.06848 0.13035 -0.06316 -0.12685 39 15 S 1S 0.57419 -0.15241 -0.08837 0.02186 0.06610 40 1PX -0.05123 0.11358 0.18565 0.14057 0.07116 41 1PY 0.06731 0.00455 0.12773 -0.09945 0.12193 42 1PZ 0.23577 -0.07901 -0.09886 -0.00696 -0.05454 43 1D 0 -0.00364 -0.00591 -0.01743 -0.00589 -0.01520 44 1D+1 -0.04778 0.02847 0.03677 0.02839 0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00691 -0.00313 46 1D+2 0.02413 -0.01125 -0.02689 -0.00096 -0.02387 47 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 48 16 O 1S 0.32444 0.07917 0.59711 -0.20640 0.41897 49 1PX 0.00068 0.07351 0.13743 -0.01272 -0.07839 50 1PY -0.12125 0.02226 -0.00707 -0.02891 -0.08757 51 1PZ 0.09592 0.03309 0.14162 -0.03829 -0.01340 52 17 O 1S 0.47032 -0.24417 -0.33615 -0.18698 -0.13305 53 1PX 0.21762 -0.08182 -0.08825 -0.02087 -0.01675 54 1PY 0.00874 0.00107 0.02105 -0.02019 0.02143 55 1PZ -0.16651 0.07855 0.09283 0.04593 0.01481 56 18 H 1S 0.07071 0.06275 0.13007 -0.02909 -0.11222 57 19 H 1S 0.07886 0.03202 -0.02006 0.19529 0.00352 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 1 1 C 1S 0.17637 0.28051 0.23755 -0.01771 -0.21939 2 1PX -0.10663 0.14616 0.04373 -0.16228 -0.08419 3 1PY -0.16705 0.07092 -0.06227 -0.24046 0.11834 4 1PZ 0.00228 -0.01265 -0.01122 0.00255 0.01727 5 2 C 1S 0.32381 -0.12602 -0.09552 0.30202 0.15642 6 1PX 0.07454 0.14317 0.21459 0.09920 -0.21976 7 1PY -0.00019 -0.05843 0.04706 -0.17915 0.00723 8 1PZ -0.00822 -0.02000 -0.03029 -0.02776 0.02226 9 3 C 1S 0.03802 -0.19600 -0.10112 -0.27453 0.12798 10 1PX 0.16201 -0.19738 -0.00125 0.07480 0.12839 11 1PY -0.00850 -0.07622 0.25825 -0.21599 -0.11419 12 1PZ -0.01761 0.03067 -0.00462 -0.03357 -0.04565 13 4 C 1S 0.05678 -0.17345 0.25409 -0.09598 -0.17862 14 1PX -0.13362 -0.18469 -0.06769 0.15520 -0.13894 15 1PY 0.02206 0.13587 -0.00426 0.31347 -0.07397 16 1PZ 0.01782 0.03738 0.02035 -0.00034 0.03973 17 5 C 1S -0.28705 -0.14613 -0.15195 0.30061 -0.08859 18 1PX -0.13718 0.12516 -0.20320 -0.07312 0.25778 19 1PY 0.02350 0.02717 -0.04597 0.17446 -0.01067 20 1PZ 0.01764 -0.01253 0.02569 0.01943 -0.02300 21 6 C 1S -0.28158 0.24812 -0.14401 -0.21355 0.20146 22 1PX 0.03766 0.12612 0.02551 -0.12819 0.07096 23 1PY -0.14868 -0.12473 -0.20586 0.14111 0.16125 24 1PZ -0.01416 -0.02347 -0.01597 0.02448 0.00486 25 7 H 1S -0.11918 0.16348 -0.08570 0.03905 -0.18525 26 8 H 1S 0.08699 0.16957 0.14883 0.00054 -0.18705 27 9 H 1S 0.14143 -0.02962 -0.08507 0.23684 0.07996 28 10 C 1S -0.28669 0.31367 -0.14193 0.07444 -0.24167 29 1PX 0.05839 -0.08874 -0.14999 -0.15345 0.05040 30 1PY -0.01343 -0.04470 0.14046 -0.10895 0.12971 31 1PZ 0.02106 0.02320 -0.06150 -0.02969 -0.11075 32 11 C 1S 0.31058 0.33306 -0.01350 0.07125 0.21296 33 1PX -0.00170 -0.02236 0.18107 0.04605 -0.06379 34 1PY 0.03846 0.07003 -0.11174 0.11506 0.06734 35 1PZ 0.00346 0.05453 0.10448 0.03119 0.19299 36 12 H 1S -0.12457 -0.03935 -0.11003 0.23384 -0.02780 37 13 H 1S -0.13970 0.15051 -0.09796 -0.13269 0.17186 38 14 H 1S 0.15129 0.17105 -0.06172 0.10109 0.10232 39 15 S 1S -0.20951 0.00602 0.35368 0.19690 0.25821 40 1PX -0.19606 0.07567 0.12614 0.06250 -0.00119 41 1PY -0.01404 -0.17737 0.06909 -0.03579 0.08576 42 1PZ 0.04183 0.06670 -0.04774 -0.01062 -0.03127 43 1D 0 0.01993 0.00823 -0.01536 -0.00484 -0.00505 44 1D+1 -0.03286 0.02206 0.01751 0.01247 -0.00231 45 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 46 1D+2 0.02437 0.01441 -0.01969 -0.01308 -0.00416 47 1D-2 0.00108 -0.02689 0.01248 -0.00624 0.01045 48 16 O 1S -0.08164 -0.24101 -0.18903 -0.03717 -0.21665 49 1PX 0.12559 0.14563 -0.12042 -0.04655 -0.07208 50 1PY 0.17251 0.12113 -0.27939 -0.04141 -0.12829 51 1PZ 0.09063 0.11304 -0.06063 -0.01224 0.11146 52 17 O 1S 0.31407 -0.07830 -0.33253 -0.20446 -0.23220 53 1PX -0.00811 0.01852 0.07707 0.05532 0.09312 54 1PY 0.00212 -0.04314 0.02072 -0.01353 0.04741 55 1PZ -0.02553 0.02752 -0.05330 -0.03204 -0.10494 56 18 H 1S 0.13598 0.17825 0.01074 0.03743 0.21803 57 19 H 1S -0.12407 0.16189 -0.12587 0.10701 -0.16384 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 1 1 C 1S 0.04385 -0.03940 0.01458 0.16545 -0.07917 2 1PX 0.23808 0.04777 -0.18848 0.20294 0.16009 3 1PY -0.16295 -0.14698 -0.20913 -0.15625 -0.11269 4 1PZ -0.03358 -0.05037 0.02939 -0.03823 0.04208 5 2 C 1S 0.02851 0.07717 0.02631 -0.15242 0.04468 6 1PX -0.04228 0.01734 0.28551 -0.02475 -0.05348 7 1PY -0.25420 -0.16368 -0.03825 0.20117 -0.19303 8 1PZ 0.00353 -0.07826 0.00017 0.01503 0.10865 9 3 C 1S 0.06734 0.02085 -0.04977 0.24097 -0.01278 10 1PX -0.20585 -0.05654 -0.10246 -0.10639 0.13918 11 1PY -0.07925 0.11055 0.20076 -0.03972 0.13045 12 1PZ 0.06006 -0.13034 0.11324 0.00718 0.19602 13 4 C 1S 0.06882 0.06149 -0.07098 -0.17188 0.13836 14 1PX -0.17985 -0.16730 -0.08913 0.11997 0.11041 15 1PY 0.12334 -0.05280 -0.20611 -0.14746 -0.10542 16 1PZ 0.07951 -0.15603 0.08152 -0.02468 0.11182 17 5 C 1S 0.03855 0.00069 0.09827 0.15340 -0.04268 18 1PX 0.01337 0.08698 0.26106 0.02156 -0.09922 19 1PY 0.25877 0.11425 0.00215 0.28915 -0.06192 20 1PZ 0.03408 -0.07932 0.00703 0.01131 0.08539 21 6 C 1S 0.03648 0.03900 -0.04939 -0.17764 0.03589 22 1PX 0.26431 0.14702 -0.19832 -0.03470 0.24585 23 1PY 0.10020 0.17440 0.21502 -0.03007 0.10489 24 1PZ -0.01694 -0.04376 0.05872 -0.00102 0.03502 25 7 H 1S -0.02095 -0.17279 0.13896 -0.08839 0.25614 26 8 H 1S 0.20945 0.06874 -0.01243 0.26461 0.09135 27 9 H 1S 0.17754 0.14501 0.01207 -0.21931 0.15859 28 10 C 1S -0.01432 -0.08392 0.02394 -0.02307 -0.03714 29 1PX 0.26353 -0.07532 -0.06580 0.20340 -0.10571 30 1PY 0.06080 0.14475 0.19866 0.21122 -0.04787 31 1PZ 0.03796 -0.21943 0.19912 -0.06085 0.40006 32 11 C 1S -0.00241 -0.08375 -0.02756 -0.03046 -0.05796 33 1PX 0.21331 0.03269 -0.23624 -0.20235 -0.06808 34 1PY -0.12242 -0.17640 -0.25063 0.23504 0.01957 35 1PZ 0.13522 -0.39216 0.15901 -0.00560 0.00515 36 12 H 1S 0.18514 0.07759 0.06602 0.28373 -0.07219 37 13 H 1S 0.19992 0.15684 -0.09200 -0.12180 0.20465 38 14 H 1S -0.06516 -0.08426 -0.22604 0.12440 -0.02790 39 15 S 1S -0.12211 0.09818 -0.13222 0.07332 0.00084 40 1PX -0.00110 0.06203 0.11113 -0.08894 -0.24308 41 1PY 0.25231 -0.25733 0.04072 -0.02580 -0.03165 42 1PZ -0.08256 0.03883 0.14319 0.02333 0.09693 43 1D 0 -0.01984 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76270 42 1PZ 0.00000 1.04888 43 1D 0 0.00000 0.00000 0.08568 44 1D+1 0.00000 0.00000 0.00000 0.07035 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03364 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06081 47 1D-2 0.00000 0.10477 48 16 O 1S 0.00000 0.00000 1.86898 49 1PX 0.00000 0.00000 0.00000 1.59193 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50869 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.58920 52 17 O 1S 0.00000 1.88506 53 1PX 0.00000 0.00000 1.49440 54 1PY 0.00000 0.00000 0.00000 1.70007 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62406 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86160 57 19 H 1S 0.00000 0.81137 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02441 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10881 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07996 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.95999 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03890 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01819 25 7 H 1S 0.79085 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09588 30 1PY 1.17208 31 1PZ 1.20834 32 11 C 1S 1.09790 33 1PX 0.88607 34 1PY 1.04866 35 1PZ 0.98811 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 S 1S 1.83801 40 1PX 0.77485 41 1PY 0.76270 42 1PZ 1.04888 43 1D 0 0.08568 44 1D+1 0.07035 45 1D-1 0.03364 46 1D+2 0.06081 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59193 50 1PY 1.50869 51 1PZ 1.58920 52 17 O 1S 1.88506 53 1PX 1.49440 54 1PY 1.70007 55 1PZ 1.62406 56 18 H 1S 0.86160 57 19 H 1S 0.81137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207569 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904287 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100444 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125092 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166733 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790850 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611925 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845416 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779672 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558795 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861595 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811366 Mulliken charges: 1 1 C -0.111161 2 C -0.207569 3 C 0.095713 4 C -0.100444 5 C -0.125092 6 C -0.166733 7 H 0.209150 8 H 0.145875 9 H 0.153589 10 C -0.611925 11 C -0.020739 12 H 0.148904 13 H 0.150860 14 H 0.154584 15 S 1.220328 16 O -0.558795 17 O -0.703583 18 H 0.138405 19 H 0.188634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034714 2 C -0.053980 3 C 0.095713 4 C -0.100444 5 C 0.023812 6 C -0.015873 10 C -0.214141 11 C 0.272250 15 S 1.220328 16 O -0.558795 17 O -0.703583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9706 Y= -0.9224 Z= -0.8327 Tot= 4.1605 N-N= 3.411008629393D+02 E-N=-6.104193444508D+02 KE=-3.436849270872D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160756 -0.937675 2 O -1.111253 -1.081558 3 O -1.070992 -0.934250 4 O -1.003805 -0.991752 5 O -0.982879 -0.937125 6 O -0.916732 -0.877254 7 O -0.870006 -0.845270 8 O -0.806933 -0.725394 9 O -0.787871 -0.763320 10 O -0.716402 -0.688455 11 O -0.653321 -0.584980 12 O -0.620932 -0.557308 13 O -0.609314 -0.553357 14 O -0.586253 -0.580627 15 O -0.563395 -0.506701 16 O -0.544220 -0.498997 17 O -0.535609 -0.487252 18 O -0.528066 -0.495991 19 O -0.518419 -0.443262 20 O -0.494421 -0.437655 21 O -0.475213 -0.434424 22 O -0.468360 -0.425734 23 O -0.454671 -0.354901 24 O -0.449175 -0.417629 25 O -0.406903 -0.288827 26 O -0.399295 -0.284454 27 O -0.365651 -0.389260 28 O -0.358149 -0.384328 29 O -0.326919 -0.276507 30 V -0.004161 -0.254684 31 V -0.001278 -0.276129 32 V 0.010791 -0.144372 33 V 0.030059 -0.154878 34 V 0.044744 -0.118400 35 V 0.083890 -0.235326 36 V 0.111884 -0.148586 37 V 0.123877 -0.198473 38 V 0.133847 -0.196889 39 V 0.157426 -0.230072 40 V 0.164693 -0.216551 41 V 0.169260 -0.171517 42 V 0.174055 -0.205546 43 V 0.176354 -0.223958 44 V 0.182996 -0.226134 45 V 0.190643 -0.240622 46 V 0.195710 -0.245618 47 V 0.199530 -0.257198 48 V 0.204696 -0.250304 49 V 0.207683 -0.124594 50 V 0.209739 -0.209483 51 V 0.213653 -0.151618 52 V 0.215526 -0.228912 53 V 0.218251 -0.228651 54 V 0.221877 -0.191962 55 V 0.229601 -0.122929 56 V 0.233618 -0.106230 57 V 0.265492 -0.030356 Total kinetic energy from orbitals=-3.436849270872D+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 0.000005778 -0.000007430 0.000000385 2 6 -0.000007614 0.000004030 0.000001757 3 6 0.000002210 -0.000001131 -0.000004326 4 6 -0.000011999 -0.000012425 0.000000712 5 6 -0.000003392 0.000001862 0.000002274 6 6 0.000001315 0.000007268 -0.000001316 7 1 0.000000701 0.000005116 -0.000008588 8 1 -0.000000270 0.000001111 -0.000000746 9 1 0.000001166 -0.000000848 -0.000001157 10 6 0.000008693 -0.000001729 0.000012288 11 6 0.000019975 0.000015376 0.000009469 12 1 0.000000258 -0.000000240 -0.000000477 13 1 0.000000435 -0.000001562 0.000000493 14 1 -0.000002154 -0.000004131 -0.000000178 15 16 -0.000009425 0.000002749 -0.000001983 16 8 -0.000002103 -0.000005215 -0.000008139 17 8 0.000001132 0.000001079 -0.000000770 18 1 -0.000001382 -0.000004859 -0.000003213 19 1 -0.000003326 0.000000980 0.000003515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019975 RMS 0.000005793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012686 RMS 0.000002564 Search for a local minimum. Step number 1 out of a maximum of 111 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 --- 0.00759 0.01292 0.01451 0.01658 0.02071 Eigenvalues --- 0.02087 0.02104 0.02115 0.02117 0.02121 Eigenvalues --- 0.02130 0.04191 0.06391 0.06633 0.06838 Eigenvalues --- 0.07369 0.10185 0.11235 0.11495 0.11784 Eigenvalues --- 0.14899 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19199 0.21999 0.22229 0.22755 0.23276 Eigenvalues --- 0.23885 0.24635 0.31328 0.32294 0.32730 Eigenvalues --- 0.32916 0.32968 0.33038 0.34870 0.34898 Eigenvalues --- 0.34994 0.35002 0.36782 0.38964 0.40369 Eigenvalues --- 0.41501 0.44324 0.45288 0.45847 0.46185 Eigenvalues --- 0.89559 RFO step: Lambda= 0.00000000D+00 EMin= 7.59320816D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 0.00000 0.00000 -0.00001 -0.00001 2.63725 R2 2.64467 0.00000 0.00000 0.00001 0.00001 2.64468 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65588 0.00000 0.00000 0.00000 0.00000 2.65589 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R6 2.66179 0.00000 0.00000 0.00000 0.00000 2.66179 R7 2.80358 0.00000 0.00000 0.00000 0.00000 2.80358 R8 2.64718 0.00000 0.00000 0.00000 0.00000 2.64718 R9 2.83883 0.00001 0.00000 0.00004 0.00004 2.83887 R10 2.63826 0.00000 0.00000 -0.00001 -0.00001 2.63826 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10310 0.00001 0.00000 0.00003 0.00003 2.10313 R14 3.47988 -0.00001 0.00000 -0.00003 -0.00003 3.47986 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R16 2.09528 0.00000 0.00000 -0.00001 -0.00001 2.09526 R17 2.70759 -0.00001 0.00000 -0.00002 -0.00002 2.70757 R18 2.09200 0.00000 0.00000 0.00001 0.00001 2.09200 R19 3.17316 -0.00001 0.00000 -0.00002 -0.00002 3.17314 R20 2.76837 0.00000 0.00000 0.00000 0.00000 2.76837 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09222 0.00000 0.00000 0.00001 0.00001 2.09223 A3 2.09282 0.00000 0.00000 -0.00001 -0.00001 2.09281 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08985 0.00000 0.00000 0.00001 0.00001 2.08986 A6 2.09370 0.00000 0.00000 -0.00001 -0.00001 2.09369 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 A9 2.10390 0.00000 0.00000 0.00000 0.00000 2.10390 A10 2.09508 0.00000 0.00000 0.00001 0.00001 2.09509 A11 2.08059 0.00000 0.00000 -0.00001 -0.00001 2.08058 A12 2.10685 0.00000 0.00000 0.00000 0.00000 2.10685 A13 2.09845 0.00000 0.00000 -0.00001 -0.00001 2.09844 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09335 A15 2.09139 0.00000 0.00000 0.00001 0.00001 2.09140 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09530 0.00000 0.00000 -0.00001 -0.00001 2.09530 A18 2.09521 0.00000 0.00000 0.00001 0.00001 2.09522 A19 1.91820 0.00000 0.00000 -0.00003 -0.00003 1.91817 A20 1.98116 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.96188 0.00000 0.00000 -0.00002 -0.00002 1.96186 A22 1.89513 0.00000 0.00000 -0.00002 -0.00002 1.89511 A23 1.82822 0.00000 0.00000 0.00005 0.00005 1.82827 A24 1.87178 0.00000 0.00000 0.00001 0.00001 1.87179 A25 1.97789 0.00000 0.00000 -0.00001 -0.00001 1.97789 A26 1.90105 0.00000 0.00000 0.00000 0.00000 1.90105 A27 1.96484 0.00000 0.00000 -0.00004 -0.00004 1.96480 A28 1.79463 0.00000 0.00000 0.00002 0.00002 1.79465 A29 1.90218 0.00000 0.00000 0.00003 0.00003 1.90221 A30 1.91529 0.00000 0.00000 0.00001 0.00001 1.91529 A31 1.77644 0.00000 0.00000 0.00001 0.00001 1.77645 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91207 0.00000 0.00000 -0.00001 -0.00001 1.91206 A34 2.08411 0.00000 0.00000 0.00001 0.00001 2.08412 D1 -0.00435 0.00000 0.00000 -0.00001 -0.00001 -0.00436 D2 -3.13724 0.00000 0.00000 0.00001 0.00001 -3.13723 D3 3.13576 0.00000 0.00000 -0.00002 -0.00002 3.13574 D4 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D5 -0.01091 0.00000 0.00000 0.00001 0.00001 -0.01090 D6 3.13661 0.00000 0.00000 0.00001 0.00001 3.13662 D7 3.13217 0.00000 0.00000 0.00002 0.00002 3.13219 D8 -0.00349 0.00000 0.00000 0.00002 0.00002 -0.00348 D9 0.01704 0.00000 0.00000 -0.00001 -0.00001 0.01703 D10 -3.09349 0.00000 0.00000 -0.00003 -0.00003 -3.09352 D11 -3.13327 0.00000 0.00000 -0.00003 -0.00003 -3.13330 D12 0.03939 0.00000 0.00000 -0.00005 -0.00005 0.03934 D13 -0.01463 0.00000 0.00000 0.00003 0.00003 -0.01460 D14 3.08795 0.00000 0.00000 0.00005 0.00005 3.08800 D15 3.09577 0.00000 0.00000 0.00005 0.00005 3.09582 D16 -0.08484 0.00000 0.00000 0.00007 0.00007 -0.08477 D17 1.69216 0.00000 0.00000 0.00003 0.00003 1.69219 D18 -2.46499 0.00000 0.00000 -0.00001 -0.00001 -2.46500 D19 -0.33666 0.00000 0.00000 0.00000 0.00000 -0.33667 D20 -1.41798 0.00000 0.00000 0.00000 0.00000 -1.41798 D21 0.70806 0.00000 0.00000 -0.00004 -0.00004 0.70802 D22 2.83639 0.00000 0.00000 -0.00003 -0.00003 2.83636 D23 -0.00047 0.00000 0.00000 -0.00002 -0.00002 -0.00049 D24 3.13888 0.00000 0.00000 0.00001 0.00001 3.13889 D25 -3.10245 0.00000 0.00000 -0.00004 -0.00004 -3.10249 D26 0.03690 0.00000 0.00000 -0.00001 -0.00001 0.03689 D27 -2.82587 0.00000 0.00000 -0.00006 -0.00006 -2.82593 D28 -0.83991 0.00000 0.00000 -0.00004 -0.00004 -0.83995 D29 1.28852 0.00000 0.00000 -0.00006 -0.00006 1.28846 D30 0.27644 0.00000 0.00000 -0.00004 -0.00004 0.27640 D31 2.26240 0.00000 0.00000 -0.00002 -0.00002 2.26238 D32 -1.89236 0.00000 0.00000 -0.00004 -0.00004 -1.89240 D33 0.01330 0.00000 0.00000 0.00000 0.00000 0.01330 D34 -3.13423 0.00000 0.00000 0.00001 0.00001 -3.13422 D35 -3.12606 0.00000 0.00000 -0.00003 -0.00003 -3.12608 D36 0.00960 0.00000 0.00000 -0.00002 -0.00002 0.00959 D37 -0.41582 0.00000 0.00000 -0.00002 -0.00002 -0.41584 D38 -2.39846 0.00000 0.00000 -0.00002 -0.00002 -2.39848 D39 1.72301 0.00000 0.00000 -0.00007 -0.00007 1.72295 D40 -0.25963 0.00000 0.00000 -0.00006 -0.00006 -0.25969 D41 -2.59352 0.00000 0.00000 -0.00001 -0.00001 -2.59353 D42 1.70702 0.00000 0.00000 0.00000 0.00000 1.70702 D43 1.10376 0.00000 0.00000 -0.00002 -0.00002 1.10374 D44 -3.07657 0.00000 0.00000 -0.00002 -0.00002 -3.07659 D45 -1.05443 0.00000 0.00000 0.00003 0.00003 -1.05440 D46 -0.46577 0.00000 0.00000 0.00004 0.00004 -0.46573 D47 1.43325 0.00000 0.00000 0.00004 0.00004 1.43329 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.752214D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2148 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8755 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9097 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7398 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.96 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1258 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5447 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0392 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2088 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7137 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2321 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9398 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.828 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0521 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0468 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9048 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.512 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4076 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5832 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7491 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.2451 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.325 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.922 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5771 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8245 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9867 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7378 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7828 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2399 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5533 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4106 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2492 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7509 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6252 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7147 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.46 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9764 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2438 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.523 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2568 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.838 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9266 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3746 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8609 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9536 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2334 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2892 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2442 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.5687 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5129 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0269 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8447 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7573 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1143 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9103 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1231 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8266 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8388 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.626 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4243 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7619 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.578 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1099 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5503 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8248 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4219 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7215 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8756 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -148.5976 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 97.8053 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2408 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2744 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -60.4142 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6867 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 82.1192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998013 -0.931189 0.162369 2 6 0 -1.724912 -1.489831 0.040803 3 6 0 -0.605326 -0.665212 -0.163588 4 6 0 -0.779380 0.731265 -0.223605 5 6 0 -2.060238 1.284339 -0.097802 6 6 0 -3.168655 0.455809 0.086778 7 1 0 0.969851 -1.340065 -1.439238 8 1 0 -3.861650 -1.577152 0.315193 9 1 0 -1.601603 -2.569742 0.096712 10 6 0 0.737627 -1.266484 -0.353313 11 6 0 0.426567 1.614607 -0.372371 12 1 0 -2.192692 2.364857 -0.141931 13 1 0 -4.163347 0.888354 0.177294 14 1 0 0.234088 2.670709 -0.094924 15 16 0 2.087435 -0.325057 0.472982 16 8 0 1.418250 1.211288 0.579889 17 8 0 3.157638 -0.325173 -0.527403 18 1 0 0.853609 1.582488 -1.393220 19 1 0 0.789643 -2.307284 0.016880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395581 0.000000 3 C 2.429392 1.405434 0.000000 4 C 2.799118 2.428416 1.408561 0.000000 5 C 2.419850 2.797797 2.433484 1.400826 0.000000 6 C 1.399498 2.423226 2.808920 2.425046 1.396109 7 H 4.298403 3.078099 2.136326 2.971191 4.227100 8 H 1.089262 2.156054 3.415335 3.888378 3.406432 9 H 2.153863 1.088365 2.165077 3.416913 3.886144 10 C 3.785941 2.503858 1.483591 2.511798 3.794736 11 C 4.300555 3.799620 2.511169 1.502243 2.523621 12 H 3.406620 3.887265 3.420748 2.161653 1.089500 13 H 2.160779 3.408865 3.897343 3.411250 2.157672 14 H 4.846271 4.600673 3.440596 2.192058 2.680664 15 S 5.130854 4.009672 2.787811 3.133637 4.485436 16 O 4.926247 4.179249 2.858124 2.388641 3.544641 17 O 6.223752 5.051592 3.795772 4.087599 5.477346 18 H 4.855247 4.259616 2.948328 2.181567 3.202733 19 H 4.032511 2.644199 2.162153 3.428183 4.586363 6 7 8 9 10 6 C 0.000000 7 H 4.762470 0.000000 8 H 2.159941 5.145643 0.000000 9 H 3.407302 3.237843 2.478060 0.000000 10 C 4.291737 1.112913 4.657978 2.715327 0.000000 11 C 3.805162 3.188016 5.389701 4.673574 2.897897 12 H 2.156218 5.040945 4.305092 4.975601 4.670983 13 H 1.088439 5.824839 2.487722 4.304353 5.380001 14 H 4.064168 4.293580 5.915031 5.555971 3.977663 15 S 5.327795 2.436354 6.081469 4.334651 1.841476 16 O 4.674784 3.284408 5.976856 4.863041 2.733764 17 O 6.403838 2.578345 7.179682 5.298867 2.602466 18 H 4.431524 2.925225 5.927535 5.048661 3.035045 19 H 4.827804 1.757346 4.717692 2.406931 1.105899 11 12 13 14 15 11 C 0.000000 12 H 2.734318 0.000000 13 H 4.679411 2.483032 0.000000 14 H 1.108772 2.446429 4.752718 0.000000 15 S 2.689870 5.092469 6.374330 3.568196 0.000000 16 O 1.432794 3.858840 5.605408 1.996878 1.679165 17 O 3.353436 6.000907 7.454265 4.208264 1.464959 18 H 1.107036 3.384933 5.302658 1.803774 2.940028 19 H 3.957849 5.545128 5.896605 5.010145 2.412782 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 2.085610 3.114059 0.000000 19 H 3.618352 3.135667 4.137970 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 2.998013 -0.931189 -0.162369 2 6 0 1.724912 -1.489831 -0.040803 3 6 0 0.605326 -0.665212 0.163588 4 6 0 0.779380 0.731265 0.223605 5 6 0 2.060238 1.284339 0.097802 6 6 0 3.168655 0.455809 -0.086778 7 1 0 -0.969851 -1.340065 1.439238 8 1 0 3.861650 -1.577152 -0.315193 9 1 0 1.601603 -2.569742 -0.096712 10 6 0 -0.737626 -1.266484 0.353313 11 6 0 -0.426567 1.614607 0.372371 12 1 0 2.192692 2.364857 0.141931 13 1 0 4.163347 0.888354 -0.177294 14 1 0 -0.234088 2.670709 0.094924 15 16 0 -2.087435 -0.325057 -0.472982 16 8 0 -1.418250 1.211288 -0.579889 17 8 0 -3.157638 -0.325173 0.527403 18 1 0 -0.853609 1.582488 1.393220 19 1 0 -0.789643 -2.307284 -0.016880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254762 0.6885751 0.5673171 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.99801295,-0.93118915,0 .16236916|C,-1.72491161,-1.48983081,0.04080256|C,-0.60532568,-0.665212 15,-0.16358817|C,-0.77938009,0.73126451,-0.22360471|C,-2.06023753,1.28 433861,-0.09780206|C,-3.16865528,0.45580864,0.0867777|H,0.96985087,-1. 34006475,-1.43923755|H,-3.86165011,-1.57715223,0.31519331|H,-1.6016034 4,-2.56974186,0.0967124|C,0.7376265,-1.26648376,-0.35331253|C,0.426567 44,1.61460719,-0.37237068|H,-2.19269161,2.36485686,-0.1419313|H,-4.163 34693,0.88835434,0.17729385|H,0.23408833,2.67070863,-0.09492438|S,2.08 743546,-0.32505659,0.47298215|O,1.41825011,1.21128827,0.57988923|O,3.1 5763847,-0.32517304,-0.52740278|H,0.8536088,1.58248776,-1.39322006|H,0 .78964333,-2.3072836,0.01687995||Version=EM64W-G09RevD.01|State=1-A|HF =-0.0789678|RMSD=3.518e-009|RMSF=5.793e-006|Dipole=-1.562139,-0.362899 1,0.3275921|PG=C01 [X(C8H8O2S1)]||@ PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 16:10:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daexo\exo_product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.99801295,-0.93118915,0.16236916 C,0,-1.72491161,-1.48983081,0.04080256 C,0,-0.60532568,-0.66521215,-0.16358817 C,0,-0.77938009,0.73126451,-0.22360471 C,0,-2.06023753,1.28433861,-0.09780206 C,0,-3.16865528,0.45580864,0.0867777 H,0,0.96985087,-1.34006475,-1.43923755 H,0,-3.86165011,-1.57715223,0.31519331 H,0,-1.60160344,-2.56974186,0.0967124 C,0,0.7376265,-1.26648376,-0.35331253 C,0,0.42656744,1.61460719,-0.37237068 H,0,-2.19269161,2.36485686,-0.1419313 H,0,-4.16334693,0.88835434,0.17729385 H,0,0.23408833,2.67070863,-0.09492438 S,0,2.08743546,-0.32505659,0.47298215 O,0,1.41825011,1.21128827,0.57988923 O,0,3.15763847,-0.32517304,-0.52740278 H,0,0.8536088,1.58248776,-1.39322006 H,0,0.78964333,-2.3072836,0.01687995 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2148 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8755 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9097 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2983 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7398 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.96 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1258 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5447 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0392 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2088 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7137 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2321 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9398 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.828 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9002 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0521 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0468 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9048 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.512 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4076 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.5832 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7491 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.2451 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.325 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.922 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5771 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.8245 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9867 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 109.7378 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.7828 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.2399 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5533 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.4106 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2492 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7509 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.164 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6252 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7147 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.46 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9764 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2438 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.523 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2568 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.838 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9266 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3746 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8609 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9536 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -141.2334 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -19.2892 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2442 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 40.5687 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 162.5129 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0269 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8447 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7573 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1143 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.9103 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -48.1231 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.8266 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8388 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 129.626 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.4243 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7619 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.578 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1099 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5503 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -23.8248 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -137.4219 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 98.7215 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -14.8756 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -148.5976 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 97.8053 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 63.2408 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) -176.2744 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -60.4142 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -26.6867 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 82.1192 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 -2.998013 -0.931189 0.162369 2 6 0 -1.724912 -1.489831 0.040803 3 6 0 -0.605326 -0.665212 -0.163588 4 6 0 -0.779380 0.731265 -0.223605 5 6 0 -2.060238 1.284339 -0.097802 6 6 0 -3.168655 0.455809 0.086778 7 1 0 0.969851 -1.340065 -1.439238 8 1 0 -3.861650 -1.577152 0.315193 9 1 0 -1.601603 -2.569742 0.096712 10 6 0 0.737627 -1.266484 -0.353313 11 6 0 0.426567 1.614607 -0.372371 12 1 0 -2.192692 2.364857 -0.141931 13 1 0 -4.163347 0.888354 0.177294 14 1 0 0.234088 2.670709 -0.094924 15 16 0 2.087435 -0.325057 0.472982 16 8 0 1.418250 1.211288 0.579889 17 8 0 3.157638 -0.325173 -0.527403 18 1 0 0.853609 1.582488 -1.393220 19 1 0 0.789643 -2.307284 0.016880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395581 0.000000 3 C 2.429392 1.405434 0.000000 4 C 2.799118 2.428416 1.408561 0.000000 5 C 2.419850 2.797797 2.433484 1.400826 0.000000 6 C 1.399498 2.423226 2.808920 2.425046 1.396109 7 H 4.298403 3.078099 2.136326 2.971191 4.227100 8 H 1.089262 2.156054 3.415335 3.888378 3.406432 9 H 2.153863 1.088365 2.165077 3.416913 3.886144 10 C 3.785941 2.503858 1.483591 2.511798 3.794736 11 C 4.300555 3.799620 2.511169 1.502243 2.523621 12 H 3.406620 3.887265 3.420748 2.161653 1.089500 13 H 2.160779 3.408865 3.897343 3.411250 2.157672 14 H 4.846271 4.600673 3.440596 2.192058 2.680664 15 S 5.130854 4.009672 2.787811 3.133637 4.485436 16 O 4.926247 4.179249 2.858124 2.388641 3.544641 17 O 6.223752 5.051592 3.795772 4.087599 5.477346 18 H 4.855247 4.259616 2.948328 2.181567 3.202733 19 H 4.032511 2.644199 2.162153 3.428183 4.586363 6 7 8 9 10 6 C 0.000000 7 H 4.762470 0.000000 8 H 2.159941 5.145643 0.000000 9 H 3.407302 3.237843 2.478060 0.000000 10 C 4.291737 1.112913 4.657978 2.715327 0.000000 11 C 3.805162 3.188016 5.389701 4.673574 2.897897 12 H 2.156218 5.040945 4.305092 4.975601 4.670983 13 H 1.088439 5.824839 2.487722 4.304353 5.380001 14 H 4.064168 4.293580 5.915031 5.555971 3.977663 15 S 5.327795 2.436354 6.081469 4.334651 1.841476 16 O 4.674784 3.284408 5.976856 4.863041 2.733764 17 O 6.403838 2.578345 7.179682 5.298867 2.602466 18 H 4.431524 2.925225 5.927535 5.048661 3.035045 19 H 4.827804 1.757346 4.717692 2.406931 1.105899 11 12 13 14 15 11 C 0.000000 12 H 2.734318 0.000000 13 H 4.679411 2.483032 0.000000 14 H 1.108772 2.446429 4.752718 0.000000 15 S 2.689870 5.092469 6.374330 3.568196 0.000000 16 O 1.432794 3.858840 5.605408 1.996878 1.679165 17 O 3.353436 6.000907 7.454265 4.208264 1.464959 18 H 1.107036 3.384933 5.302658 1.803774 2.940028 19 H 3.957849 5.545128 5.896605 5.010145 2.412782 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 2.085610 3.114059 0.000000 19 H 3.618352 3.135667 4.137970 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 2.998013 -0.931189 -0.162369 2 6 0 1.724912 -1.489831 -0.040803 3 6 0 0.605326 -0.665212 0.163588 4 6 0 0.779380 0.731265 0.223605 5 6 0 2.060238 1.284339 0.097802 6 6 0 3.168655 0.455809 -0.086778 7 1 0 -0.969851 -1.340065 1.439238 8 1 0 3.861650 -1.577152 -0.315193 9 1 0 1.601603 -2.569742 -0.096712 10 6 0 -0.737626 -1.266484 0.353313 11 6 0 -0.426567 1.614607 0.372371 12 1 0 2.192692 2.364857 0.141931 13 1 0 4.163347 0.888354 -0.177294 14 1 0 -0.234088 2.670709 0.094924 15 16 0 -2.087435 -0.325057 -0.472982 16 8 0 -1.418250 1.211288 -0.579889 17 8 0 -3.157638 -0.325173 0.527403 18 1 0 -0.853609 1.582488 1.393220 19 1 0 -0.789643 -2.307284 -0.016880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254762 0.6885751 0.5673171 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665423419562 -1.759692470905 -0.306833248263 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 3.259610547767 -2.815372215216 -0.077105667357 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 1.143899757518 -1.257068784179 0.309136836444 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 1.472814924101 1.381889654255 0.422551660487 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 3.893284700757 2.427048234940 0.184819105196 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 5.987890689406 0.861353499178 -0.163986090878 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 -1.832752532666 -2.532355378851 2.719764806229 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 7.297461130394 -2.980385783728 -0.595629038254 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 3.026591876935 -4.856108347640 -0.182759953090 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 -1.393912072013 -2.393307459075 0.667663917581 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 -0.806095638569 3.051165400480 0.703678601681 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 4.143586636725 4.468931809076 0.268211283249 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 7.867585494407 1.678746412518 -0.335036824981 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 -0.442362834773 5.046907890700 0.179381078098 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 -3.944681338490 -0.614267934237 -0.893806732679 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.680104295442 2.289003097087 -1.095831835546 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.967071933980 -0.614487993257 0.996646812487 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.613086856371 2.990468474071 2.632804352807 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.492209634613 -4.360134115847 -0.031898486073 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1008629393 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:\Computational Labs\Transition States - 3rd Year\Exercise3\daexo\exo_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789678033686E-01 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16076 -1.11125 -1.07099 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11125 -1.07099 -1.00380 -0.98288 1 1 C 1S 0.02879 0.30694 -0.21958 -0.15099 0.36053 2 1PX -0.01698 -0.09889 0.04657 -0.06041 -0.04431 3 1PY 0.00711 0.06949 -0.03946 -0.11449 -0.02416 4 1PZ 0.00255 0.01734 -0.00894 0.00022 0.00383 5 2 C 1S 0.05807 0.32379 -0.18364 0.18945 0.29215 6 1PX -0.02541 0.00043 -0.03879 -0.16875 0.10617 7 1PY 0.02355 0.12509 -0.04905 -0.00471 0.00591 8 1PZ 0.00426 0.00908 -0.00016 0.02322 -0.01415 9 3 C 1S 0.15795 0.36640 -0.05447 0.40559 -0.04527 10 1PX -0.04853 0.09679 -0.08982 -0.10181 0.07737 11 1PY 0.02177 0.06032 0.05206 -0.11166 -0.16548 12 1PZ 0.00247 -0.00853 0.00770 0.01290 -0.02785 13 4 C 1S 0.13607 0.38619 0.06606 -0.01071 -0.39829 14 1PX -0.04637 0.06545 -0.14803 -0.11088 0.00913 15 1PY -0.02672 -0.06332 0.06625 -0.16875 -0.10192 16 1PZ -0.00315 -0.01562 0.00182 0.01144 -0.01945 17 5 C 1S 0.04607 0.33291 -0.11003 -0.30108 -0.25339 18 1PX -0.02293 -0.03505 -0.06221 -0.06710 0.15213 19 1PY -0.01833 -0.11932 0.06337 0.03181 -0.03080 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02353 21 6 C 1S 0.02684 0.30637 -0.20265 -0.33282 0.12036 22 1PX -0.01672 -0.11472 0.04471 0.04997 0.05323 23 1PY -0.00480 -0.04467 0.04223 -0.01898 -0.15162 24 1PZ 0.00145 0.01056 -0.00319 -0.00641 -0.01722 25 7 H 1S 0.09759 0.02877 -0.01007 0.17639 -0.02082 26 8 H 1S 0.00603 0.08675 -0.07204 -0.05849 0.15378 27 9 H 1S 0.01995 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23188 0.08731 -0.01222 0.44147 -0.02783 29 1PX -0.04993 0.09981 0.01379 0.11242 -0.00170 30 1PY 0.07259 0.02399 0.02894 0.01408 -0.02587 31 1PZ -0.02521 -0.00378 -0.00258 -0.01310 -0.01613 32 11 C 1S 0.16108 0.18115 0.35701 -0.09945 -0.26649 33 1PX -0.04581 0.04944 -0.10911 0.02860 -0.18795 34 1PY -0.07156 -0.05001 -0.06430 -0.03239 0.00293 35 1PZ -0.03865 -0.02532 -0.10941 0.04077 -0.06857 36 12 H 1S 0.01368 0.09940 -0.02196 -0.12625 -0.12386 37 13 H 1S 0.00538 0.08615 -0.06564 -0.13327 0.04946 38 14 H 1S 0.04341 0.06848 0.13035 -0.06316 -0.12685 39 15 S 1S 0.57419 -0.15241 -0.08837 0.02186 0.06610 40 1PX -0.05123 0.11358 0.18565 0.14057 0.07116 41 1PY 0.06731 0.00455 0.12773 -0.09945 0.12193 42 1PZ 0.23577 -0.07901 -0.09886 -0.00696 -0.05454 43 1D 0 -0.00364 -0.00591 -0.01743 -0.00589 -0.01520 44 1D+1 -0.04778 0.02847 0.03677 0.02839 0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00691 -0.00313 46 1D+2 0.02413 -0.01125 -0.02689 -0.00096 -0.02387 47 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 48 16 O 1S 0.32444 0.07917 0.59711 -0.20640 0.41897 49 1PX 0.00068 0.07351 0.13743 -0.01272 -0.07839 50 1PY -0.12125 0.02226 -0.00707 -0.02891 -0.08757 51 1PZ 0.09592 0.03309 0.14162 -0.03829 -0.01340 52 17 O 1S 0.47032 -0.24417 -0.33615 -0.18698 -0.13305 53 1PX 0.21762 -0.08182 -0.08825 -0.02087 -0.01675 54 1PY 0.00874 0.00107 0.02105 -0.02019 0.02143 55 1PZ -0.16651 0.07855 0.09283 0.04593 0.01481 56 18 H 1S 0.07071 0.06275 0.13007 -0.02909 -0.11222 57 19 H 1S 0.07886 0.03202 -0.02006 0.19529 0.00352 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 1 1 C 1S 0.17637 0.28051 0.23755 -0.01771 -0.21939 2 1PX -0.10663 0.14616 0.04373 -0.16228 -0.08419 3 1PY -0.16705 0.07092 -0.06227 -0.24046 0.11834 4 1PZ 0.00228 -0.01265 -0.01122 0.00255 0.01727 5 2 C 1S 0.32381 -0.12602 -0.09552 0.30202 0.15642 6 1PX 0.07454 0.14317 0.21459 0.09920 -0.21976 7 1PY -0.00019 -0.05843 0.04706 -0.17915 0.00723 8 1PZ -0.00822 -0.02000 -0.03029 -0.02776 0.02226 9 3 C 1S 0.03802 -0.19600 -0.10112 -0.27453 0.12798 10 1PX 0.16201 -0.19738 -0.00125 0.07480 0.12839 11 1PY -0.00850 -0.07622 0.25825 -0.21599 -0.11419 12 1PZ -0.01761 0.03067 -0.00462 -0.03357 -0.04565 13 4 C 1S 0.05678 -0.17345 0.25409 -0.09598 -0.17862 14 1PX -0.13362 -0.18469 -0.06769 0.15520 -0.13894 15 1PY 0.02206 0.13587 -0.00426 0.31347 -0.07397 16 1PZ 0.01782 0.03738 0.02035 -0.00034 0.03973 17 5 C 1S -0.28705 -0.14613 -0.15195 0.30061 -0.08859 18 1PX -0.13718 0.12516 -0.20320 -0.07312 0.25778 19 1PY 0.02350 0.02717 -0.04597 0.17446 -0.01067 20 1PZ 0.01764 -0.01253 0.02569 0.01943 -0.02300 21 6 C 1S -0.28158 0.24812 -0.14401 -0.21355 0.20146 22 1PX 0.03766 0.12612 0.02551 -0.12819 0.07096 23 1PY -0.14868 -0.12473 -0.20586 0.14111 0.16125 24 1PZ -0.01416 -0.02347 -0.01597 0.02448 0.00486 25 7 H 1S -0.11918 0.16348 -0.08570 0.03905 -0.18525 26 8 H 1S 0.08699 0.16957 0.14883 0.00054 -0.18705 27 9 H 1S 0.14143 -0.02962 -0.08507 0.23684 0.07996 28 10 C 1S -0.28669 0.31367 -0.14193 0.07444 -0.24167 29 1PX 0.05839 -0.08874 -0.14999 -0.15345 0.05040 30 1PY -0.01343 -0.04470 0.14046 -0.10895 0.12971 31 1PZ 0.02106 0.02320 -0.06150 -0.02969 -0.11075 32 11 C 1S 0.31058 0.33306 -0.01350 0.07125 0.21296 33 1PX -0.00170 -0.02236 0.18107 0.04605 -0.06379 34 1PY 0.03846 0.07003 -0.11174 0.11506 0.06734 35 1PZ 0.00346 0.05453 0.10448 0.03119 0.19299 36 12 H 1S -0.12457 -0.03935 -0.11003 0.23384 -0.02780 37 13 H 1S -0.13970 0.15051 -0.09796 -0.13269 0.17186 38 14 H 1S 0.15129 0.17105 -0.06172 0.10109 0.10232 39 15 S 1S -0.20951 0.00602 0.35368 0.19690 0.25821 40 1PX -0.19606 0.07567 0.12614 0.06250 -0.00119 41 1PY -0.01404 -0.17737 0.06909 -0.03579 0.08576 42 1PZ 0.04183 0.06670 -0.04774 -0.01062 -0.03127 43 1D 0 0.01993 0.00823 -0.01536 -0.00484 -0.00505 44 1D+1 -0.03286 0.02206 0.01751 0.01247 -0.00231 45 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 46 1D+2 0.02437 0.01441 -0.01969 -0.01308 -0.00416 47 1D-2 0.00108 -0.02689 0.01248 -0.00624 0.01045 48 16 O 1S -0.08164 -0.24101 -0.18903 -0.03717 -0.21665 49 1PX 0.12559 0.14563 -0.12042 -0.04655 -0.07208 50 1PY 0.17251 0.12113 -0.27939 -0.04141 -0.12829 51 1PZ 0.09063 0.11304 -0.06063 -0.01224 0.11146 52 17 O 1S 0.31407 -0.07830 -0.33253 -0.20446 -0.23220 53 1PX -0.00811 0.01852 0.07707 0.05532 0.09312 54 1PY 0.00212 -0.04314 0.02072 -0.01353 0.04741 55 1PZ -0.02553 0.02752 -0.05330 -0.03204 -0.10494 56 18 H 1S 0.13598 0.17825 0.01074 0.03743 0.21803 57 19 H 1S -0.12407 0.16189 -0.12587 0.10701 -0.16384 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 1 1 C 1S 0.04385 -0.03940 0.01458 0.16545 -0.07917 2 1PX 0.23808 0.04777 -0.18848 0.20294 0.16009 3 1PY -0.16295 -0.14698 -0.20913 -0.15625 -0.11269 4 1PZ -0.03358 -0.05037 0.02939 -0.03823 0.04208 5 2 C 1S 0.02851 0.07717 0.02631 -0.15242 0.04468 6 1PX -0.04228 0.01734 0.28551 -0.02475 -0.05348 7 1PY -0.25420 -0.16368 -0.03825 0.20117 -0.19303 8 1PZ 0.00353 -0.07826 0.00017 0.01503 0.10865 9 3 C 1S 0.06734 0.02085 -0.04977 0.24097 -0.01278 10 1PX -0.20585 -0.05654 -0.10246 -0.10639 0.13918 11 1PY -0.07925 0.11055 0.20076 -0.03972 0.13045 12 1PZ 0.06006 -0.13034 0.11324 0.00718 0.19602 13 4 C 1S 0.06882 0.06149 -0.07098 -0.17188 0.13836 14 1PX -0.17985 -0.16730 -0.08913 0.11997 0.11041 15 1PY 0.12334 -0.05280 -0.20611 -0.14746 -0.10542 16 1PZ 0.07951 -0.15603 0.08152 -0.02468 0.11182 17 5 C 1S 0.03855 0.00069 0.09827 0.15340 -0.04268 18 1PX 0.01337 0.08698 0.26106 0.02156 -0.09922 19 1PY 0.25877 0.11425 0.00215 0.28915 -0.06192 20 1PZ 0.03408 -0.07932 0.00703 0.01131 0.08539 21 6 C 1S 0.03648 0.03900 -0.04939 -0.17764 0.03589 22 1PX 0.26431 0.14702 -0.19832 -0.03470 0.24585 23 1PY 0.10020 0.17440 0.21502 -0.03007 0.10489 24 1PZ -0.01694 -0.04376 0.05872 -0.00102 0.03502 25 7 H 1S -0.02095 -0.17279 0.13896 -0.08839 0.25614 26 8 H 1S 0.20945 0.06874 -0.01243 0.26461 0.09135 27 9 H 1S 0.17754 0.14501 0.01207 -0.21931 0.15859 28 10 C 1S -0.01432 -0.08392 0.02394 -0.02307 -0.03714 29 1PX 0.26353 -0.07532 -0.06580 0.20340 -0.10571 30 1PY 0.06080 0.14475 0.19866 0.21122 -0.04787 31 1PZ 0.03796 -0.21943 0.19912 -0.06085 0.40006 32 11 C 1S -0.00241 -0.08375 -0.02756 -0.03046 -0.05796 33 1PX 0.21331 0.03269 -0.23624 -0.20235 -0.06808 34 1PY -0.12242 -0.17640 -0.25063 0.23504 0.01957 35 1PZ 0.13522 -0.39216 0.15901 -0.00560 0.00515 36 12 H 1S 0.18514 0.07759 0.06602 0.28373 -0.07219 37 13 H 1S 0.19992 0.15684 -0.09200 -0.12180 0.20465 38 14 H 1S -0.06516 -0.08426 -0.22604 0.12440 -0.02790 39 15 S 1S -0.12211 0.09818 -0.13222 0.07332 0.00084 40 1PX -0.00110 0.06203 0.11113 -0.08894 -0.24308 41 1PY 0.25231 -0.25733 0.04072 -0.02580 -0.03165 42 1PZ -0.08256 0.03883 0.14319 0.02333 0.09693 43 1D 0 -0.01984 0.01268 0.00700 0.01013 0.03325 44 1D+1 -0.00777 -0.00248 0.02733 -0.01124 -0.03077 45 1D-1 0.00403 -0.00517 0.01151 0.01541 0.00063 46 1D+2 -0.02152 0.04857 -0.00949 0.02836 0.01466 47 1D-2 0.02823 -0.00989 0.00659 -0.01970 -0.00488 48 16 O 1S 0.02253 -0.06252 -0.10217 -0.01713 0.07736 49 1PX -0.17470 0.41793 0.04755 -0.05489 -0.09949 50 1PY -0.25447 0.10499 -0.08582 0.20167 0.24955 51 1PZ -0.13238 0.03289 0.27614 0.08771 0.04344 52 17 O 1S 0.18131 -0.05445 0.07042 -0.13492 -0.26634 53 1PX -0.12874 0.06874 0.00245 0.09830 0.23377 54 1PY 0.11578 -0.13603 0.02678 0.01365 -0.03230 55 1PZ 0.06974 -0.04189 0.16188 -0.14307 -0.24374 56 18 H 1S 0.02889 -0.28768 0.14914 0.02977 -0.00498 57 19 H 1S -0.05376 -0.07318 -0.15085 -0.14480 -0.06981 16 17 18 19 20 O O O O O Eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 1 1 C 1S -0.01184 0.03086 -0.00719 -0.05091 -0.01247 2 1PX 0.30095 -0.03832 -0.06407 0.10169 -0.04956 3 1PY 0.02180 0.23835 -0.16929 0.01355 -0.10780 4 1PZ -0.06575 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0.09341 -0.13416 -0.05498 -0.10895 0.48628 48 16 O 1S 0.00290 -0.00291 -0.00249 0.00301 -0.00697 49 1PX -0.00013 -0.00450 0.00765 -0.02673 0.01577 50 1PY -0.00326 -0.01205 -0.01829 -0.09978 0.07911 51 1PZ 0.00153 0.02132 -0.00042 -0.05472 -0.01365 52 17 O 1S -0.00128 -0.00036 0.00238 0.00711 -0.01228 53 1PX 0.01183 -0.01783 -0.00379 -0.08348 -0.06373 54 1PY 0.02458 -0.05194 -0.00895 -0.06293 0.06226 55 1PZ 0.01676 -0.02747 -0.01385 -0.14985 -0.02521 56 18 H 1S -0.06617 0.41021 0.03410 -0.05464 -0.10623 57 19 H 1S 0.11734 0.12962 -0.05627 -0.15631 0.29092 51 52 53 54 55 V V V V V Eigenvalues -- 0.21365 0.21553 0.21825 0.22188 0.22960 1 1 C 1S -0.02141 -0.33414 -0.06522 0.10176 0.00163 2 1PX 0.03521 -0.28026 -0.20763 -0.25782 -0.01001 3 1PY -0.02560 0.26395 -0.18367 0.20526 0.00863 4 1PZ -0.00548 0.05302 0.01329 0.04587 0.00220 5 2 C 1S -0.00248 -0.00298 -0.32470 -0.03591 -0.01483 6 1PX 0.01565 0.17103 -0.03202 -0.07295 0.01082 7 1PY 0.00790 -0.12408 0.25632 -0.31321 -0.01569 8 1PZ 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0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85110 37 13 H 1S 0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84542 39 15 S 1S 0.00000 0.00000 0.00000 1.83801 40 1PX 0.00000 0.00000 0.00000 0.00000 0.77485 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76270 42 1PZ 0.00000 1.04888 43 1D 0 0.00000 0.00000 0.08568 44 1D+1 0.00000 0.00000 0.00000 0.07035 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03364 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06081 47 1D-2 0.00000 0.10477 48 16 O 1S 0.00000 0.00000 1.86898 49 1PX 0.00000 0.00000 0.00000 1.59193 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50869 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.58920 52 17 O 1S 0.00000 1.88506 53 1PX 0.00000 0.00000 1.49440 54 1PY 0.00000 0.00000 0.00000 1.70007 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62406 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86160 57 19 H 1S 0.00000 0.81137 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02441 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10881 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07996 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.95999 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03890 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01819 25 7 H 1S 0.79085 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09588 30 1PY 1.17208 31 1PZ 1.20834 32 11 C 1S 1.09790 33 1PX 0.88607 34 1PY 1.04866 35 1PZ 0.98811 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 S 1S 1.83801 40 1PX 0.77485 41 1PY 0.76270 42 1PZ 1.04888 43 1D 0 0.08568 44 1D+1 0.07035 45 1D-1 0.03364 46 1D+2 0.06081 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59193 50 1PY 1.50869 51 1PZ 1.58920 52 17 O 1S 1.88506 53 1PX 1.49440 54 1PY 1.70007 55 1PZ 1.62406 56 18 H 1S 0.86160 57 19 H 1S 0.81137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207569 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904287 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100444 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125092 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166733 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790850 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611925 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020739 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845416 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779672 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558795 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861595 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811366 Mulliken charges: 1 1 C -0.111161 2 C -0.207569 3 C 0.095713 4 C -0.100444 5 C -0.125092 6 C -0.166733 7 H 0.209150 8 H 0.145875 9 H 0.153589 10 C -0.611925 11 C -0.020739 12 H 0.148904 13 H 0.150860 14 H 0.154584 15 S 1.220328 16 O -0.558795 17 O -0.703583 18 H 0.138405 19 H 0.188634 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034714 2 C -0.053980 3 C 0.095713 4 C -0.100444 5 C 0.023812 6 C -0.015873 10 C -0.214141 11 C 0.272250 15 S 1.220328 16 O -0.558795 17 O -0.703583 APT charges: 1 1 C -0.104358 2 C -0.271623 3 C 0.210359 4 C -0.146025 5 C -0.105647 6 C -0.263756 7 H 0.207803 8 H 0.181976 9 H 0.180916 10 C -0.820979 11 C 0.101555 12 H 0.173433 13 H 0.194150 14 H 0.129599 15 S 1.587631 16 O -0.760365 17 O -0.817149 18 H 0.108394 19 H 0.214064 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077618 2 C -0.090707 3 C 0.210359 4 C -0.146025 5 C 0.067786 6 C -0.069605 10 C -0.399113 11 C 0.339548 15 S 1.587631 16 O -0.760365 17 O -0.817149 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9706 Y= -0.9224 Z= -0.8327 Tot= 4.1605 N-N= 3.411008629393D+02 E-N=-6.104193444597D+02 KE=-3.436849270929D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160756 -0.937675 2 O -1.111253 -1.081558 3 O -1.070992 -0.934250 4 O -1.003805 -0.991752 5 O -0.982879 -0.937125 6 O -0.916732 -0.877254 7 O -0.870006 -0.845270 8 O -0.806933 -0.725394 9 O -0.787871 -0.763320 10 O -0.716402 -0.688455 11 O -0.653321 -0.584980 12 O -0.620932 -0.557308 13 O -0.609314 -0.553357 14 O -0.586253 -0.580627 15 O -0.563395 -0.506701 16 O -0.544220 -0.498997 17 O -0.535609 -0.487252 18 O -0.528066 -0.495991 19 O -0.518419 -0.443262 20 O -0.494421 -0.437655 21 O -0.475213 -0.434424 22 O -0.468360 -0.425734 23 O -0.454671 -0.354901 24 O -0.449175 -0.417629 25 O -0.406903 -0.288827 26 O -0.399295 -0.284454 27 O -0.365651 -0.389260 28 O -0.358149 -0.384328 29 O -0.326919 -0.276507 30 V -0.004161 -0.254684 31 V -0.001278 -0.276129 32 V 0.010791 -0.144372 33 V 0.030059 -0.154878 34 V 0.044744 -0.118400 35 V 0.083890 -0.235326 36 V 0.111884 -0.148586 37 V 0.123877 -0.198473 38 V 0.133847 -0.196889 39 V 0.157426 -0.230072 40 V 0.164693 -0.216551 41 V 0.169260 -0.171517 42 V 0.174055 -0.205546 43 V 0.176354 -0.223958 44 V 0.182996 -0.226134 45 V 0.190643 -0.240622 46 V 0.195710 -0.245618 47 V 0.199530 -0.257198 48 V 0.204696 -0.250304 49 V 0.207683 -0.124594 50 V 0.209739 -0.209483 51 V 0.213653 -0.151618 52 V 0.215526 -0.228912 53 V 0.218251 -0.228651 54 V 0.221877 -0.191962 55 V 0.229601 -0.122929 56 V 0.233618 -0.106230 57 V 0.265492 -0.030356 Total kinetic energy from orbitals=-3.436849270929D+01 Exact polarizability: 142.013 3.482 102.856 -8.203 -0.302 38.575 Approx polarizability: 106.386 5.824 95.494 -10.284 -0.278 30.854 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 --- -1.1467 -0.4653 -0.0715 0.8018 1.1641 1.2503 Low frequencies --- 46.1029 115.6943 147.1223 Diagonal vibrational polarizability: 36.8429200 35.4192638 54.2422808 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 -- 46.1029 115.6943 147.1223 Red. masses -- 5.4259 4.9226 3.6122 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5109 3.4708 5.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 16 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 17 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 18 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 19 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6923 270.8102 296.5365 Red. masses -- 3.8990 4.8837 5.1612 Frc consts -- 0.1287 0.2110 0.2674 IR Inten -- 13.4613 3.1966 19.9497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 7 1 -0.15 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 15 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 16 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 17 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 18 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 19 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1104 351.3979 431.1275 Red. masses -- 3.8781 4.5261 3.4635 Frc consts -- 0.2659 0.3293 0.3793 IR Inten -- 7.5975 13.1060 39.4239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 2 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 4 6 0.03 0.16 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 5 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 7 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 8 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 9 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 10 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 11 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 12 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 13 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 14 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 15 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 16 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.03 0.10 -0.15 17 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 18 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 19 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 10 11 12 A A A Frequencies -- 445.6579 468.6327 558.3113 Red. masses -- 3.0382 3.5950 4.0353 Frc consts -- 0.3555 0.4652 0.7411 IR Inten -- 9.9136 0.2466 5.8655 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 16 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4876 643.4375 692.1864 Red. masses -- 5.4965 7.7075 4.5216 Frc consts -- 1.0837 1.8801 1.2764 IR Inten -- 5.6335 72.2051 23.6791 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 7 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 15 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 16 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 17 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 18 1 -0.15 0.26 0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 19 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8322 798.4100 831.0081 Red. masses -- 4.8002 1.2224 5.2352 Frc consts -- 1.5606 0.4591 2.1301 IR Inten -- 26.7434 49.9848 8.1587 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 16 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 20 21 A A A Frequencies -- 862.7516 881.2927 902.3452 Red. masses -- 1.7941 2.9490 1.4701 Frc consts -- 0.7868 1.3495 0.7052 IR Inten -- 82.8412 5.0191 11.7083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 16 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 19 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1274 971.6024 984.8602 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9734 IR Inten -- 8.7908 6.7445 0.6974 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.37 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.24 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 19 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1639 1068.0054 1084.6367 Red. masses -- 1.8445 6.4770 2.4153 Frc consts -- 1.1940 4.3528 1.6742 IR Inten -- 78.9431 151.0861 78.8249 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.65 0.06 0.12 0.09 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.05 -0.11 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.07 -0.01 0.16 0.10 0.14 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 17 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 19 1 -0.60 0.03 -0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0013 1131.3914 1150.4743 Red. masses -- 2.5056 1.3010 1.4232 Frc consts -- 1.7993 0.9812 1.1098 IR Inten -- 7.1135 20.5885 8.3839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 19 1 -0.33 -0.01 0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8521 1199.9296 1236.7629 Red. masses -- 1.4208 1.1320 1.2291 Frc consts -- 1.1203 0.9603 1.1077 IR Inten -- 9.1022 54.9109 25.8812 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 19 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9209 1265.1556 1268.5911 Red. masses -- 1.2914 1.2155 1.1294 Frc consts -- 1.1811 1.1463 1.0709 IR Inten -- 29.8835 18.2386 26.2542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 0.00 0.00 9 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 12 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.01 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 -0.45 0.17 0.48 15 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.27 -0.11 0.10 -0.50 -0.27 -0.21 -0.06 0.67 -0.03 19 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8898 1294.1484 1354.1227 Red. masses -- 1.8477 1.5710 4.1431 Frc consts -- 1.7639 1.5503 4.4760 IR Inten -- 24.3585 39.6219 5.3339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.03 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.23 0.09 0.03 14 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.15 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 19 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.16 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.1771 1532.3320 1638.7753 Red. masses -- 4.9344 5.0441 10.4081 Frc consts -- 6.4560 6.9782 16.4687 IR Inten -- 14.7337 38.8904 4.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 19 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9031 2652.9891 2655.3266 Red. masses -- 10.9565 1.0843 1.0856 Frc consts -- 17.5728 4.4963 4.5099 IR Inten -- 16.7931 66.5166 88.9340 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.71 0.07 0.03 -0.32 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.23 -0.04 0.09 0.52 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.07 0.02 0.13 -0.01 -0.31 0.28 -0.01 -0.68 19 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2719.9752 2734.3146 2747.4181 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6265 4.7569 IR Inten -- 60.4795 89.7993 13.9793 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 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 19 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.0897 2757.7817 2766.7484 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7718 213.2687 135.8407 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 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 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.077062620.979353181.18617 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42548 0.68858 0.56732 Zero-point vibrational energy 356047.0 (Joules/Mol) 85.09728 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.33 166.46 211.68 340.55 389.63 (Kelvin) 426.65 490.78 505.58 620.30 641.20 674.26 803.28 832.31 925.76 995.90 1068.77 1148.73 1195.63 1241.31 1267.98 1298.27 1365.58 1397.92 1416.99 1508.07 1536.62 1560.55 1588.41 1627.82 1655.27 1664.45 1726.43 1779.42 1792.60 1820.27 1825.22 1831.40 1861.99 1948.28 2144.03 2204.68 2357.83 2373.84 3817.05 3820.42 3913.43 3934.06 3952.92 3959.64 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.338 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644779D-46 -46.190589 -106.357762 Total V=0 0.153489D+17 16.186077 37.269819 Vib (Bot) 0.844724D-60 -60.073285 -138.323851 Vib (Bot) 1 0.448558D+01 0.651818 1.500867 Vib (Bot) 2 0.176809D+01 0.247504 0.569900 Vib (Bot) 3 0.137937D+01 0.139680 0.321626 Vib (Bot) 4 0.829662D+00 -0.081099 -0.186736 Vib (Bot) 5 0.713347D+00 -0.146699 -0.337787 Vib (Bot) 6 0.642571D+00 -0.192079 -0.442278 Vib (Bot) 7 0.543972D+00 -0.264423 -0.608857 Vib (Bot) 8 0.524568D+00 -0.280198 -0.645181 Vib (Bot) 9 0.403791D+00 -0.393843 -0.906858 Vib (Bot) 10 0.386149D+00 -0.413246 -0.951533 Vib (Bot) 11 0.360343D+00 -0.443284 -1.020700 Vib (Bot) 12 0.278837D+00 -0.554649 -1.277127 Vib (Bot) 13 0.263814D+00 -0.578703 -1.332513 Vib (V=0) 0.201085D+03 2.303381 5.303730 Vib (V=0) 1 0.501336D+01 0.700129 1.612106 Vib (V=0) 2 0.233743D+01 0.368738 0.849051 Vib (V=0) 3 0.196719D+01 0.293847 0.676608 Vib (V=0) 4 0.146868D+01 0.166927 0.384364 Vib (V=0) 5 0.137113D+01 0.137078 0.315634 Vib (V=0) 6 0.131419D+01 0.118657 0.273217 Vib (V=0) 7 0.123885D+01 0.093020 0.214187 Vib (V=0) 8 0.122469D+01 0.088025 0.202685 Vib (V=0) 9 0.114269D+01 0.057927 0.133383 Vib (V=0) 10 0.113175D+01 0.053751 0.123767 Vib (V=0) 11 0.111632D+01 0.047788 0.110035 Vib (V=0) 12 0.107249D+01 0.030395 0.069987 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891624D+06 5.950182 13.700800 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005780 -0.000007433 0.000000385 2 6 -0.000007615 0.000004030 0.000001758 3 6 0.000002210 -0.000001131 -0.000004327 4 6 -0.000011998 -0.000012424 0.000000713 5 6 -0.000003393 0.000001862 0.000002274 6 6 0.000001315 0.000007270 -0.000001317 7 1 0.000000701 0.000005116 -0.000008588 8 1 -0.000000270 0.000001111 -0.000000746 9 1 0.000001166 -0.000000848 -0.000001157 10 6 0.000008692 -0.000001729 0.000012288 11 6 0.000019975 0.000015376 0.000009469 12 1 0.000000258 -0.000000241 -0.000000477 13 1 0.000000436 -0.000001562 0.000000493 14 1 -0.000002153 -0.000004131 -0.000000178 15 16 -0.000009425 0.000002751 -0.000001984 16 8 -0.000002103 -0.000005216 -0.000008138 17 8 0.000001133 0.000001077 -0.000000770 18 1 -0.000001382 -0.000004859 -0.000003213 19 1 -0.000003326 0.000000980 0.000003514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019975 RMS 0.000005793 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012686 RMS 0.000002565 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06089 0.07069 0.08310 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19371 0.21233 0.24580 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33878 0.38442 0.40295 Eigenvalues --- 0.48161 0.49195 0.52694 0.53119 0.53610 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 61.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 0.00000 0.00000 -0.00002 -0.00002 2.63724 R2 2.64467 0.00000 0.00000 0.00002 0.00002 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65588 0.00000 0.00000 0.00001 0.00001 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66179 0.00000 0.00000 -0.00002 -0.00002 2.66178 R7 2.80358 0.00000 0.00000 0.00001 0.00001 2.80359 R8 2.64718 0.00000 0.00000 0.00001 0.00001 2.64719 R9 2.83883 0.00001 0.00000 0.00005 0.00005 2.83888 R10 2.63826 0.00000 0.00000 -0.00002 -0.00002 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10310 0.00001 0.00000 0.00004 0.00004 2.10314 R14 3.47988 -0.00001 0.00000 -0.00004 -0.00004 3.47985 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R16 2.09528 0.00000 0.00000 -0.00002 -0.00002 2.09525 R17 2.70759 -0.00001 0.00000 -0.00004 -0.00004 2.70755 R18 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R19 3.17316 -0.00001 0.00000 -0.00003 -0.00003 3.17314 R20 2.76837 0.00000 0.00000 0.00000 0.00000 2.76838 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09222 0.00000 0.00000 0.00002 0.00002 2.09224 A3 2.09282 0.00000 0.00000 -0.00002 -0.00002 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A6 2.09370 0.00000 0.00000 -0.00002 -0.00002 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09659 0.00000 0.00000 0.00001 0.00001 2.09660 A9 2.10390 0.00000 0.00000 0.00000 0.00000 2.10391 A10 2.09508 0.00000 0.00000 0.00002 0.00002 2.09510 A11 2.08059 0.00000 0.00000 -0.00001 -0.00001 2.08057 A12 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A13 2.09845 0.00000 0.00000 -0.00001 -0.00001 2.09843 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09139 0.00000 0.00000 0.00002 0.00002 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09530 0.00000 0.00000 -0.00002 -0.00002 2.09528 A18 2.09521 0.00000 0.00000 0.00002 0.00002 2.09523 A19 1.91820 0.00000 0.00000 -0.00004 -0.00004 1.91816 A20 1.98116 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.96188 0.00000 0.00000 -0.00004 -0.00004 1.96184 A22 1.89513 0.00000 0.00000 -0.00002 -0.00002 1.89511 A23 1.82822 0.00000 0.00000 0.00008 0.00008 1.82830 A24 1.87178 0.00000 0.00000 0.00002 0.00002 1.87180 A25 1.97789 0.00000 0.00000 -0.00002 -0.00002 1.97787 A26 1.90105 0.00000 0.00000 0.00001 0.00001 1.90105 A27 1.96484 0.00000 0.00000 -0.00008 -0.00008 1.96476 A28 1.79463 0.00000 0.00000 0.00003 0.00003 1.79466 A29 1.90218 0.00000 0.00000 0.00006 0.00006 1.90223 A30 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A31 1.77644 0.00000 0.00000 0.00001 0.00001 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91207 0.00000 0.00000 -0.00002 -0.00002 1.91205 A34 2.08411 0.00000 0.00000 0.00003 0.00003 2.08414 D1 -0.00435 0.00000 0.00000 -0.00001 -0.00001 -0.00436 D2 -3.13724 0.00000 0.00000 0.00001 0.00001 -3.13724 D3 3.13576 0.00000 0.00000 -0.00002 -0.00002 3.13574 D4 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D5 -0.01091 0.00000 0.00000 0.00004 0.00004 -0.01087 D6 3.13661 0.00000 0.00000 0.00004 0.00004 3.13665 D7 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D8 -0.00349 0.00000 0.00000 0.00004 0.00004 -0.00345 D9 0.01704 0.00000 0.00000 -0.00004 -0.00004 0.01700 D10 -3.09349 0.00000 0.00000 -0.00008 -0.00008 -3.09356 D11 -3.13327 0.00000 0.00000 -0.00006 -0.00006 -3.13333 D12 0.03939 0.00000 0.00000 -0.00009 -0.00009 0.03930 D13 -0.01463 0.00000 0.00000 0.00007 0.00007 -0.01456 D14 3.08795 0.00000 0.00000 0.00010 0.00010 3.08805 D15 3.09577 0.00000 0.00000 0.00010 0.00010 3.09587 D16 -0.08484 0.00000 0.00000 0.00013 0.00013 -0.08471 D17 1.69216 0.00000 0.00000 0.00002 0.00002 1.69218 D18 -2.46499 0.00000 0.00000 -0.00004 -0.00004 -2.46502 D19 -0.33666 0.00000 0.00000 -0.00003 -0.00003 -0.33669 D20 -1.41798 0.00000 0.00000 -0.00002 -0.00002 -1.41800 D21 0.70806 0.00000 0.00000 -0.00007 -0.00007 0.70799 D22 2.83639 0.00000 0.00000 -0.00006 -0.00006 2.83632 D23 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D24 3.13888 0.00000 0.00000 -0.00002 -0.00002 3.13886 D25 -3.10245 0.00000 0.00000 -0.00007 -0.00007 -3.10252 D26 0.03690 0.00000 0.00000 -0.00005 -0.00005 0.03685 D27 -2.82587 0.00000 0.00000 -0.00010 -0.00010 -2.82597 D28 -0.83991 0.00000 0.00000 -0.00007 -0.00007 -0.83997 D29 1.28852 0.00000 0.00000 -0.00010 -0.00010 1.28842 D30 0.27644 0.00000 0.00000 -0.00007 -0.00007 0.27637 D31 2.26240 0.00000 0.00000 -0.00003 -0.00003 2.26237 D32 -1.89236 0.00000 0.00000 -0.00006 -0.00006 -1.89243 D33 0.01330 0.00000 0.00000 -0.00001 -0.00001 0.01328 D34 -3.13423 0.00000 0.00000 -0.00001 -0.00001 -3.13424 D35 -3.12606 0.00000 0.00000 -0.00003 -0.00003 -3.12609 D36 0.00960 0.00000 0.00000 -0.00003 -0.00003 0.00957 D37 -0.41582 0.00000 0.00000 -0.00005 -0.00005 -0.41587 D38 -2.39846 0.00000 0.00000 -0.00004 -0.00004 -2.39850 D39 1.72301 0.00000 0.00000 -0.00012 -0.00012 1.72290 D40 -0.25963 0.00000 0.00000 -0.00010 -0.00010 -0.25973 D41 -2.59352 0.00000 0.00000 -0.00003 -0.00003 -2.59354 D42 1.70702 0.00000 0.00000 -0.00001 -0.00001 1.70701 D43 1.10376 0.00000 0.00000 -0.00007 -0.00007 1.10369 D44 -3.07657 0.00000 0.00000 -0.00007 -0.00007 -3.07664 D45 -1.05443 0.00000 0.00000 0.00002 0.00002 -1.05441 D46 -0.46577 0.00000 0.00000 0.00010 0.00010 -0.46567 D47 1.43325 0.00000 0.00000 0.00011 0.00011 1.43336 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.958382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2148 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8755 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9097 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2983 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7398 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.96 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1258 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5447 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0392 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2088 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7137 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2321 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9398 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.828 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0521 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0468 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9048 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.512 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4076 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5832 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7491 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.2451 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.325 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.922 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5771 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8245 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9867 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7378 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7828 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2399 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5533 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4106 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2492 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7509 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6252 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7147 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.46 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9764 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2438 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.523 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2568 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.838 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9266 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3746 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8609 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9536 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2334 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2892 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2442 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.5687 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5129 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0269 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8447 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7573 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1143 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9103 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1231 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8266 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8388 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.626 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4243 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7619 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.578 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1099 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5503 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8248 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4219 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7215 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8756 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -148.5976 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 97.8053 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2408 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2744 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -60.4142 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6867 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 16:10:26 2018.