Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1256. 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 19-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo internal ex3 pm6 opt tstate.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.44354 -2.05317 0.59397 C -0.95245 -1.38869 -0.51939 C -1.46776 -0.00078 -0.37316 C -0.8233 0.80338 0.6988 C 0.22239 0.09964 1.47336 C 0.16848 -1.28055 1.60225 H -2.87299 1.44341 -1.08111 H -0.38034 -3.13551 0.61707 H -1.24493 -1.93797 -1.41639 C -2.45363 0.44966 -1.161 C -1.16275 2.07152 0.97431 H 0.77347 0.70102 2.19703 H 0.69836 -1.78182 2.4128 H -0.69238 2.65576 1.75142 S 1.57208 0.12445 -0.42098 O 1.83639 1.51249 -0.61551 O 0.74627 -0.81323 -1.19826 H -1.92529 2.61713 0.43916 H -2.91008 -0.14115 -1.94225 Add virtual bond connecting atoms O17 and C2 Dist= 3.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 estimate D2E/DX2 ! ! R2 R(1,6) 1.41 estimate D2E/DX2 ! ! R3 R(1,8) 1.0844 estimate D2E/DX2 ! ! R4 R(2,3) 1.4877 estimate D2E/DX2 ! ! R5 R(2,9) 1.0917 estimate D2E/DX2 ! ! R6 R(2,17) 1.9177 estimate D2E/DX2 ! ! R7 R(3,4) 1.487 estimate D2E/DX2 ! ! R8 R(3,10) 1.34 estimate D2E/DX2 ! ! R9 R(4,5) 1.4794 estimate D2E/DX2 ! ! R10 R(4,11) 1.3414 estimate D2E/DX2 ! ! R11 R(5,6) 1.3872 estimate D2E/DX2 ! ! R12 R(5,12) 1.0904 estimate D2E/DX2 ! ! R13 R(6,13) 1.0904 estimate D2E/DX2 ! ! R14 R(7,10) 1.0816 estimate D2E/DX2 ! ! R15 R(10,19) 1.0806 estimate D2E/DX2 ! ! R16 R(11,14) 1.08 estimate D2E/DX2 ! ! R17 R(11,18) 1.0796 estimate D2E/DX2 ! ! R18 R(15,16) 1.4263 estimate D2E/DX2 ! ! R19 R(15,17) 1.4715 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.9552 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.9611 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.4216 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.5404 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.9725 estimate D2E/DX2 ! ! A6 A(1,2,17) 95.8816 estimate D2E/DX2 ! ! A7 A(3,2,9) 117.2164 estimate D2E/DX2 ! ! A8 A(3,2,17) 93.5355 estimate D2E/DX2 ! ! A9 A(9,2,17) 95.5912 estimate D2E/DX2 ! ! A10 A(2,3,4) 115.1679 estimate D2E/DX2 ! ! A11 A(2,3,10) 120.7077 estimate D2E/DX2 ! ! A12 A(4,3,10) 124.1203 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.2466 estimate D2E/DX2 ! ! A14 A(3,4,11) 123.3436 estimate D2E/DX2 ! ! A15 A(5,4,11) 121.4033 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6338 estimate D2E/DX2 ! ! A17 A(4,5,12) 116.2523 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.4429 estimate D2E/DX2 ! ! A19 A(1,6,5) 119.7085 estimate D2E/DX2 ! ! A20 A(1,6,13) 119.3787 estimate D2E/DX2 ! ! A21 A(5,6,13) 120.5002 estimate D2E/DX2 ! ! A22 A(3,10,7) 123.4151 estimate D2E/DX2 ! ! A23 A(3,10,19) 123.5077 estimate D2E/DX2 ! ! A24 A(7,10,19) 113.0772 estimate D2E/DX2 ! ! A25 A(4,11,14) 123.2968 estimate D2E/DX2 ! ! A26 A(4,11,18) 123.6917 estimate D2E/DX2 ! ! A27 A(14,11,18) 113.0092 estimate D2E/DX2 ! ! A28 A(16,15,17) 130.698 estimate D2E/DX2 ! ! A29 A(2,17,15) 120.088 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -30.4831 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 167.106 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 66.9654 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 158.8052 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -3.6057 estimate D2E/DX2 ! ! D6 D(8,1,2,17) -103.7463 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.2794 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -171.3875 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 172.0433 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.6235 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 29.3605 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -149.9341 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -167.5788 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 13.1266 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -69.4416 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 111.2638 estimate D2E/DX2 ! ! D17 D(1,2,17,15) -64.1964 estimate D2E/DX2 ! ! D18 D(3,2,17,15) 55.9995 estimate D2E/DX2 ! ! D19 D(9,2,17,15) 173.8044 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -0.771 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -179.8546 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 178.4964 estimate D2E/DX2 ! ! D23 D(10,3,4,11) -0.5871 estimate D2E/DX2 ! ! D24 D(2,3,10,7) 178.8801 estimate D2E/DX2 ! ! D25 D(2,3,10,19) -1.2404 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -0.3488 estimate D2E/DX2 ! ! D27 D(4,3,10,19) 179.5308 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -27.2692 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 174.2143 estimate D2E/DX2 ! ! D30 D(11,4,5,6) 151.8339 estimate D2E/DX2 ! ! D31 D(11,4,5,12) -6.6826 estimate D2E/DX2 ! ! D32 D(3,4,11,14) -179.8364 estimate D2E/DX2 ! ! D33 D(3,4,11,18) -0.4291 estimate D2E/DX2 ! ! D34 D(5,4,11,14) 1.1347 estimate D2E/DX2 ! ! D35 D(5,4,11,18) -179.458 estimate D2E/DX2 ! ! D36 D(4,5,6,1) 28.1621 estimate D2E/DX2 ! ! D37 D(4,5,6,13) -159.2546 estimate D2E/DX2 ! ! D38 D(12,5,6,1) -174.2324 estimate D2E/DX2 ! ! D39 D(12,5,6,13) -1.6492 estimate D2E/DX2 ! ! D40 D(16,15,17,2) -105.7039 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443545 -2.053165 0.593971 2 6 0 -0.952452 -1.388694 -0.519395 3 6 0 -1.467758 -0.000777 -0.373158 4 6 0 -0.823298 0.803384 0.698802 5 6 0 0.222385 0.099639 1.473357 6 6 0 0.168476 -1.280551 1.602253 7 1 0 -2.872990 1.443409 -1.081110 8 1 0 -0.380337 -3.135513 0.617074 9 1 0 -1.244927 -1.937965 -1.416387 10 6 0 -2.453631 0.449664 -1.161005 11 6 0 -1.162752 2.071518 0.974306 12 1 0 0.773470 0.701025 2.197028 13 1 0 0.698360 -1.781815 2.412796 14 1 0 -0.692385 2.655757 1.751415 15 16 0 1.572076 0.124451 -0.420976 16 8 0 1.836393 1.512491 -0.615510 17 8 0 0.746269 -0.813225 -1.198265 18 1 0 -1.925287 2.617135 0.439159 19 1 0 -2.910078 -0.141148 -1.942248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392872 0.000000 3 C 2.489307 1.487696 0.000000 4 C 2.883587 2.511153 1.486977 0.000000 5 C 2.418956 2.750716 2.505251 1.479407 0.000000 6 C 1.410012 2.401992 2.866589 2.478432 1.387244 7 H 4.575383 3.467679 2.135778 2.789078 4.232300 8 H 1.084438 2.161077 3.462602 3.964569 3.400397 9 H 2.167262 1.091712 2.211488 3.488093 3.828244 10 C 3.658489 2.458610 1.339980 2.498397 3.771398 11 C 4.204155 3.774710 2.490601 1.341378 2.460887 12 H 3.411228 3.837276 3.481592 2.191991 1.090440 13 H 2.164648 3.387841 3.952936 3.454920 2.156146 14 H 4.855465 4.645621 3.488866 2.134577 2.729077 15 S 3.136058 2.944917 3.042788 2.729958 2.326108 16 O 4.401689 4.025391 3.642270 3.050279 2.994084 17 O 2.482986 1.917728 2.498557 2.945476 2.871470 18 H 4.902166 4.232245 2.778967 2.138104 3.466965 19 H 4.021443 2.722716 2.135892 3.495989 4.640761 6 7 8 9 10 6 C 0.000000 7 H 4.885787 0.000000 8 H 2.170866 5.483035 0.000000 9 H 3.397365 3.767850 2.513285 0.000000 10 C 4.183860 1.081561 4.507062 2.688300 0.000000 11 C 3.660991 2.746665 5.277590 4.668846 2.975959 12 H 2.155555 4.959233 4.306570 4.908662 4.664091 13 H 1.090423 5.946763 2.494134 4.296905 5.261806 14 H 4.032103 3.774655 5.909561 5.607366 4.055986 15 S 2.835062 4.683379 3.939141 3.630414 4.106059 16 O 3.937195 4.732847 5.295007 4.694846 4.453254 17 O 2.897437 4.266750 3.155585 2.297276 3.440296 18 H 4.574777 2.141726 5.959151 4.965368 2.745469 19 H 4.831068 1.803817 4.681446 2.505556 1.080622 11 12 13 14 15 11 C 0.000000 12 H 2.668755 0.000000 13 H 4.514551 2.493329 0.000000 14 H 1.080036 2.483602 4.697195 0.000000 15 S 3.635542 2.797169 3.525265 4.031696 0.000000 16 O 3.440188 3.114266 4.617165 3.647480 1.426311 17 O 4.084871 3.717756 3.739014 4.775372 1.471520 18 H 1.079602 3.747649 5.489037 1.800987 4.380052 19 H 4.056517 5.604586 5.888890 5.136534 4.740729 16 17 18 19 16 O 0.000000 17 O 2.633805 0.000000 18 H 4.059902 4.646045 0.000000 19 H 5.198437 3.791315 3.774790 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395646 2.055578 0.577304 2 6 0 0.904553 1.391107 -0.536062 3 6 0 1.419859 0.003190 -0.389825 4 6 0 0.775399 -0.800971 0.682135 5 6 0 -0.270284 -0.097226 1.456690 6 6 0 -0.216375 1.282964 1.585586 7 1 0 2.825091 -1.440996 -1.097777 8 1 0 0.332438 3.137926 0.600407 9 1 0 1.197028 1.940378 -1.433054 10 6 0 2.405732 -0.447251 -1.177672 11 6 0 1.114853 -2.069105 0.957639 12 1 0 -0.821369 -0.698612 2.180361 13 1 0 -0.746259 1.784228 2.396129 14 1 0 0.644486 -2.653344 1.734748 15 16 0 -1.619975 -0.122038 -0.437643 16 8 0 -1.884292 -1.510078 -0.632177 17 8 0 -0.794168 0.815638 -1.214932 18 1 0 1.877388 -2.614722 0.422492 19 1 0 2.862179 0.143561 -1.958915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955731 1.1016639 0.9363931 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.747662261999 3.884479376745 1.090946433945 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.709357223703 2.628811243609 -1.013010391721 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 2.683144656811 0.006028299548 -0.736662511226 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 1.465291879796 -1.513615858645 1.289048314182 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 -0.510762722796 -0.183730705861 2.752745139039 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 -0.408889693957 2.424450413972 2.996323278663 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 5.338648517310 -2.723087504199 -2.074497906455 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 0.628216282216 5.929820667272 1.134604776793 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 2.262054787957 3.666783052384 -2.708079615110 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 4.546174699522 -0.845181674287 -2.225477575842 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 2.106767174128 -3.910041765012 1.809675422696 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 -1.552162354072 -1.320185632760 4.120285139351 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 -1.410225415060 3.371702010837 4.528027567591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.217902454148 -5.014093545204 3.278198608097 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 -3.061309072911 -0.230618803128 -0.827025435449 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 -3.560795596683 -2.853634306225 -1.194641418983 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 -1.500760151893 1.541332168244 -2.295888771553 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 3.547749576755 -4.941108348426 0.798394151861 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 5.408734430698 0.271291273586 -3.701812889076 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5561127886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540659145E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0003 ********************************************************************** 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 -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29042 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 1 1 C 1S 0.07803 -0.28540 -0.14949 0.33857 0.18676 2 1PX -0.00908 0.00764 -0.01280 -0.05068 0.06063 3 1PY -0.04381 0.11362 0.05614 -0.06449 -0.01348 4 1PZ -0.00471 0.01954 -0.00359 0.05451 -0.11477 5 2 C 1S 0.08534 -0.30689 -0.16309 0.07355 0.37935 6 1PX -0.02480 0.03352 -0.03789 -0.08465 0.03944 7 1PY -0.03187 0.05137 0.02830 0.11769 -0.01503 8 1PZ 0.02667 -0.07936 -0.05414 0.10503 0.00062 9 3 C 1S 0.09643 -0.29669 -0.24435 -0.34321 0.25808 10 1PX -0.03862 0.04824 -0.00090 -0.09981 0.08193 11 1PY 0.00443 -0.03582 0.00902 0.13133 0.13765 12 1PZ 0.01846 -0.03498 -0.02842 0.05440 -0.14810 13 4 C 1S 0.12208 -0.26228 -0.25377 -0.26373 -0.35629 14 1PX -0.03357 0.00488 -0.00989 -0.11108 0.06807 15 1PY 0.03010 -0.07159 -0.01765 0.11344 0.12595 16 1PZ -0.01255 0.01807 0.00649 0.07666 -0.13450 17 5 C 1S 0.13612 -0.25189 -0.18787 0.16742 -0.33904 18 1PX 0.00152 -0.06308 -0.05364 -0.03928 -0.04862 19 1PY 0.01137 -0.07120 -0.01114 0.16977 0.05829 20 1PZ -0.05514 0.04925 0.02277 0.03357 0.00314 21 6 C 1S 0.09749 -0.28302 -0.16297 0.39602 -0.11300 22 1PX 0.00427 -0.03992 -0.03122 0.01927 0.03171 23 1PY -0.03262 0.04339 0.03447 0.00730 0.12224 24 1PZ -0.03771 0.08730 0.03378 -0.06432 -0.04833 25 7 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07424 26 8 H 1S 0.01823 -0.08181 -0.04336 0.12602 0.07646 27 9 H 1S 0.02076 -0.09668 -0.05227 0.00666 0.17539 28 10 C 1S 0.02795 -0.12917 -0.14402 -0.36938 0.27124 29 1PX -0.01888 0.05784 0.04952 0.08638 -0.05892 30 1PY 0.00559 -0.02882 -0.01941 -0.01333 0.08020 31 1PZ 0.01251 -0.04587 -0.04693 -0.07867 0.02171 32 11 C 1S 0.04181 -0.10381 -0.14568 -0.28329 -0.36013 33 1PX -0.01339 0.01269 0.01483 -0.00358 0.05863 34 1PY 0.02799 -0.06515 -0.07024 -0.08499 -0.10819 35 1PZ -0.00763 0.01554 0.01748 0.04933 -0.00810 36 12 H 1S 0.04511 -0.06916 -0.06749 0.04974 -0.16008 37 13 H 1S 0.02571 -0.08306 -0.04977 0.15432 -0.04956 38 14 H 1S 0.01455 -0.03216 -0.04942 -0.09149 -0.15499 39 15 S 1S 0.61124 0.09346 0.11894 -0.00070 -0.01374 40 1PX 0.10421 -0.14138 0.14549 -0.02206 -0.02978 41 1PY -0.13469 -0.27096 0.30277 -0.02925 -0.03418 42 1PZ -0.12864 -0.01756 -0.14968 0.05174 -0.03987 43 1D 0 -0.03979 -0.02147 0.01107 -0.00167 -0.00920 44 1D+1 -0.02007 0.00941 -0.03638 0.00886 -0.00191 45 1D-1 -0.01504 0.02116 -0.04633 0.00977 0.00683 46 1D+2 -0.05942 -0.04308 0.01946 -0.00414 -0.00795 47 1D-2 0.05845 0.00229 0.02861 -0.00222 0.00452 48 16 O 1S 0.47367 0.42967 -0.33873 0.05216 0.09467 49 1PX 0.07205 0.01598 -0.00635 -0.00252 -0.00486 50 1PY 0.25709 0.15232 -0.07579 0.01190 0.02037 51 1PZ 0.02069 0.02007 -0.03885 0.01026 -0.00906 52 17 O 1S 0.37406 -0.27276 0.59726 -0.10081 0.01972 53 1PX -0.09401 -0.01975 -0.13308 0.02330 0.05902 54 1PY -0.16050 0.01288 -0.12024 0.03724 0.02313 55 1PZ 0.11542 -0.08211 0.09267 0.00980 0.00277 56 18 H 1S 0.01222 -0.03655 -0.05409 -0.13038 -0.11567 57 19 H 1S 0.00801 -0.04389 -0.04803 -0.13012 0.12841 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 1 1 C 1S -0.24211 0.32346 -0.10591 0.11438 -0.23694 2 1PX -0.09566 -0.09877 0.06960 0.05360 -0.02414 3 1PY -0.02688 0.08065 0.00923 0.05515 -0.13167 4 1PZ 0.19832 0.16182 -0.17869 -0.08844 0.07241 5 2 C 1S -0.33548 -0.18357 0.25066 0.03594 0.13539 6 1PX 0.05830 -0.05443 0.02307 0.03280 0.13160 7 1PY -0.12475 0.14172 0.12680 0.11892 -0.20574 8 1PZ -0.05985 0.06648 -0.16674 0.07624 -0.11322 9 3 C 1S 0.11452 -0.15044 -0.23552 -0.10152 0.18764 10 1PX 0.15814 0.17222 0.10663 0.04916 -0.04389 11 1PY -0.10563 -0.14111 0.17713 0.00797 0.17909 12 1PZ -0.11519 -0.08497 -0.21659 -0.03613 -0.06276 13 4 C 1S -0.14364 -0.12558 -0.21660 -0.03479 -0.20507 14 1PX -0.04399 0.13557 -0.14336 -0.08782 0.13440 15 1PY 0.15779 -0.24452 -0.14881 -0.02409 -0.07258 16 1PZ -0.02105 0.00189 0.22548 0.04803 -0.10418 17 5 C 1S 0.26470 -0.26042 0.27558 0.04587 -0.13656 18 1PX -0.06607 -0.04448 -0.12064 -0.06012 -0.12132 19 1PY 0.15828 0.10309 -0.05329 -0.10340 0.22559 20 1PZ 0.07082 0.06082 0.16307 -0.06810 0.08530 21 6 C 1S 0.29884 0.26216 -0.04294 -0.15155 0.21145 22 1PX -0.07650 0.01664 -0.08203 0.01036 -0.11089 23 1PY -0.13486 0.25074 -0.19084 -0.00728 -0.01518 24 1PZ 0.09300 -0.02096 0.09142 -0.08063 0.13662 25 7 H 1S 0.16069 0.17270 0.08386 0.07087 -0.19840 26 8 H 1S -0.11856 0.19703 -0.04711 0.08134 -0.18728 27 9 H 1S -0.14883 -0.07830 0.24035 0.01713 0.07501 28 10 C 1S 0.37687 0.25394 0.17506 0.10573 -0.22436 29 1PX -0.01631 0.06089 0.11034 0.06742 -0.15783 30 1PY 0.00807 -0.06979 0.04447 -0.01531 0.12663 31 1PZ 0.01199 -0.02087 -0.14248 -0.05516 0.09107 32 11 C 1S -0.31328 0.32635 0.18663 -0.00414 0.24493 33 1PX 0.01841 0.05534 -0.03913 -0.02800 0.09291 34 1PY -0.03383 -0.06704 -0.13312 -0.01892 -0.20270 35 1PZ 0.00025 -0.01791 0.10701 0.02077 0.00343 36 12 H 1S 0.11423 -0.11201 0.24348 0.04739 -0.06641 37 13 H 1S 0.15838 0.17142 -0.00708 -0.11080 0.18938 38 14 H 1S -0.13800 0.15017 0.18449 0.01925 0.16159 39 15 S 1S 0.04864 -0.00907 -0.07800 0.48625 0.16510 40 1PX 0.00663 -0.04606 -0.00325 0.00175 -0.02101 41 1PY 0.02472 0.02008 -0.01872 0.05946 0.01557 42 1PZ 0.02889 -0.06763 0.04456 0.06961 -0.00788 43 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 44 1D+1 0.00058 -0.00781 0.00486 0.00258 -0.00357 45 1D-1 -0.00381 -0.00578 0.00430 -0.00638 0.00474 46 1D+2 0.00293 -0.01170 -0.00243 0.00997 0.00393 47 1D-2 -0.00062 0.00759 -0.00102 -0.00608 0.00178 48 16 O 1S -0.05659 0.04158 0.08330 -0.46896 -0.14907 49 1PX -0.00089 -0.01635 -0.00750 0.04850 0.00605 50 1PY 0.00396 0.00395 -0.03592 0.22334 0.09509 51 1PZ 0.00641 -0.01891 0.01488 0.05224 0.00175 52 17 O 1S -0.05034 0.05063 0.13606 -0.46261 -0.15587 53 1PX -0.06771 -0.08125 0.09731 -0.18374 -0.01982 54 1PY -0.04200 0.00065 0.08558 -0.16076 -0.08154 55 1PZ -0.00740 -0.02127 -0.03071 0.16083 0.04599 56 18 H 1S -0.12191 0.20298 0.08704 -0.00997 0.20651 57 19 H 1S 0.16672 0.11898 0.18435 0.08560 -0.14789 11 12 13 14 15 O O O O O Eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 1 1 C 1S 0.05134 0.05354 -0.17598 0.04427 0.02459 2 1PX -0.00520 -0.04670 -0.10303 -0.22706 -0.02617 3 1PY 0.37516 -0.04612 -0.13165 0.11053 -0.09768 4 1PZ 0.05534 0.27903 0.07119 0.06426 0.05884 5 2 C 1S 0.01777 -0.08548 0.12920 -0.10520 -0.04554 6 1PX 0.14273 0.14204 -0.02171 -0.21247 -0.05811 7 1PY 0.10334 -0.26806 -0.00761 -0.15047 0.01230 8 1PZ -0.22023 0.05107 -0.25308 -0.11500 -0.01721 9 3 C 1S 0.10192 0.05182 -0.19238 0.06087 0.01380 10 1PX 0.10623 0.03512 -0.17838 -0.09589 0.11202 11 1PY -0.05228 0.28936 0.06664 -0.07540 -0.03543 12 1PZ -0.09400 -0.14279 0.02755 -0.15036 -0.02886 13 4 C 1S 0.10777 -0.00395 0.20179 -0.07772 -0.01244 14 1PX 0.01851 -0.20456 -0.02413 -0.15941 0.02569 15 1PY -0.13196 0.01926 -0.13037 0.00031 0.02387 16 1PZ 0.03500 0.23198 0.02456 -0.13322 0.08843 17 5 C 1S 0.02497 -0.03155 -0.19435 0.00679 0.01796 18 1PX -0.08864 0.18937 0.13262 -0.20754 0.09526 19 1PY -0.22091 -0.18540 0.05504 -0.16332 0.04540 20 1PZ 0.17325 -0.10038 -0.16719 -0.14005 0.00417 21 6 C 1S 0.02568 -0.00278 0.16624 -0.06212 0.01402 22 1PX -0.13834 0.17890 -0.06999 -0.10963 0.13507 23 1PY 0.20493 0.20090 0.15810 0.16867 -0.05286 24 1PZ 0.27300 -0.11695 0.09377 -0.12461 -0.11951 25 7 H 1S -0.17566 -0.20032 0.09354 -0.02906 -0.04081 26 8 H 1S 0.26499 0.00285 -0.17092 0.10633 -0.05227 27 9 H 1S 0.18596 -0.13242 0.20919 -0.07832 -0.01425 28 10 C 1S -0.08614 0.02135 0.04889 -0.00331 0.00371 29 1PX -0.19247 -0.01486 0.23065 -0.13409 -0.07493 30 1PY 0.13869 0.32318 -0.04142 -0.01130 0.03677 31 1PZ 0.12254 -0.13215 -0.27546 0.00288 0.09413 32 11 C 1S -0.09740 0.04192 -0.04108 0.01145 0.00164 33 1PX -0.11116 -0.20702 -0.09411 -0.05522 -0.00447 34 1PY 0.23966 -0.05016 0.27959 -0.16011 0.00212 35 1PZ -0.00739 0.25402 -0.07175 -0.00958 0.07405 36 12 H 1S 0.18973 -0.04801 -0.23816 0.07861 -0.03625 37 13 H 1S 0.25635 -0.05652 0.20642 -0.00573 -0.12390 38 14 H 1S -0.10085 0.21095 -0.13441 0.07787 0.03605 39 15 S 1S 0.03185 -0.05679 0.05917 0.02811 0.06488 40 1PX -0.06204 0.02474 0.03841 0.21748 -0.34981 41 1PY -0.01928 0.00622 -0.07849 -0.12509 -0.19330 42 1PZ -0.06155 -0.10190 0.04262 0.35098 0.04431 43 1D 0 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0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.79139 42 1PZ 0.00000 0.86872 43 1D 0 0.00000 0.00000 0.06628 44 1D+1 0.00000 0.00000 0.00000 0.02983 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.09131 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 0.12343 47 1D-2 0.00000 0.15912 48 16 O 1S 0.00000 0.00000 1.87499 49 1PX 0.00000 0.00000 0.00000 1.59869 50 1PY 0.00000 0.00000 0.00000 0.00000 1.44907 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 1.68964 52 17 O 1S 0.00000 1.88942 53 1PX 0.00000 0.00000 1.51464 54 1PY 0.00000 0.00000 0.00000 1.55322 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65353 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 0.84105 57 19 H 1S 0.00000 0.84340 Gross orbital populations: 1 1 1 C 1S 1.10374 2 1PX 1.13451 3 1PY 1.08363 4 1PZ 1.01793 5 2 C 1S 1.12765 6 1PX 0.80887 7 1PY 0.95530 8 1PZ 0.98540 9 3 C 1S 1.10025 10 1PX 0.97744 11 1PY 0.96960 12 1PZ 0.97454 13 4 C 1S 1.08381 14 1PX 0.94748 15 1PY 0.95043 16 1PZ 0.94875 17 5 C 1S 1.12057 18 1PX 1.08898 19 1PY 1.02302 20 1PZ 1.11325 21 6 C 1S 1.10802 22 1PX 0.94272 23 1PY 0.97489 24 1PZ 0.98002 25 7 H 1S 0.83887 26 8 H 1S 0.83328 27 9 H 1S 0.85682 28 10 C 1S 1.12366 29 1PX 1.02647 30 1PY 1.12476 31 1PZ 1.04502 32 11 C 1S 1.12164 33 1PX 1.09720 34 1PY 1.03471 35 1PZ 1.10445 36 12 H 1S 0.83224 37 13 H 1S 0.86340 38 14 H 1S 0.83898 39 15 S 1S 1.88224 40 1PX 0.81774 41 1PY 0.79139 42 1PZ 0.86872 43 1D 0 0.06628 44 1D+1 0.02983 45 1D-1 0.09131 46 1D+2 0.12343 47 1D-2 0.15912 48 16 O 1S 1.87499 49 1PX 1.59869 50 1PY 1.44907 51 1PZ 1.68964 52 17 O 1S 1.88942 53 1PX 1.51464 54 1PY 1.55322 55 1PZ 1.65353 56 18 H 1S 0.84105 57 19 H 1S 0.84340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339814 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877224 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021827 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930457 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345815 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005652 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 0.838872 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833275 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856825 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319907 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357995 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832238 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 0.863396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838983 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830057 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.612406 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610806 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 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 0.843403 Mulliken charges: 1 1 C -0.339814 2 C 0.122776 3 C -0.021827 4 C 0.069543 5 C -0.345815 6 C -0.005652 7 H 0.161128 8 H 0.166725 9 H 0.143175 10 C -0.319907 11 C -0.357995 12 H 0.167762 13 H 0.136604 14 H 0.161017 15 S 1.169943 16 O -0.612406 17 O -0.610806 18 H 0.158951 19 H 0.156597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173089 2 C 0.265952 3 C -0.021827 4 C 0.069543 5 C -0.178052 6 C 0.130951 10 C -0.002182 11 C -0.038028 15 S 1.169943 16 O -0.612406 17 O -0.610806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6163 Y= 1.0775 Z= 1.4838 Tot= 1.9345 N-N= 3.495561127886D+02 E-N=-6.274459687009D+02 KE=-3.453934195433D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168416 -0.927402 2 O -1.107201 -1.027365 3 O -1.071317 -0.931059 4 O -1.014348 -1.021956 5 O -0.990057 -1.003304 6 O -0.899024 -0.909159 7 O -0.848096 -0.862476 8 O -0.772122 -0.773494 9 O -0.748558 -0.638220 10 O -0.716582 -0.719274 11 O -0.633575 -0.629357 12 O -0.607322 -0.580563 13 O -0.601210 -0.604201 14 O -0.586704 -0.497834 15 O -0.546550 -0.405676 16 O -0.539333 -0.464961 17 O -0.525062 -0.511777 18 O -0.518668 -0.434568 19 O -0.510340 -0.528884 20 O -0.490991 -0.485144 21 O -0.471886 -0.380366 22 O -0.453999 -0.435108 23 O -0.443491 -0.394728 24 O -0.433306 -0.382361 25 O -0.426189 -0.355262 26 O -0.402675 -0.386119 27 O -0.369111 -0.361207 28 O -0.350111 -0.281330 29 O -0.307682 -0.336515 30 V -0.030761 -0.281985 31 V -0.015052 -0.177741 32 V 0.022346 -0.140875 33 V 0.028401 -0.244967 34 V 0.044696 -0.247380 35 V 0.084176 -0.212001 36 V 0.101587 -0.068029 37 V 0.133937 -0.221183 38 V 0.138738 -0.224535 39 V 0.152076 -0.239693 40 V 0.166337 -0.180798 41 V 0.173055 -0.214225 42 V 0.188413 -0.249076 43 V 0.195941 -0.212900 44 V 0.208033 -0.210120 45 V 0.209868 -0.233967 46 V 0.211693 -0.217189 47 V 0.214691 -0.225425 48 V 0.219742 -0.241876 49 V 0.222782 -0.243508 50 V 0.227008 -0.244668 51 V 0.228419 -0.232250 52 V 0.238946 -0.253145 53 V 0.275041 -0.067951 54 V 0.285026 -0.126672 55 V 0.290425 -0.107164 56 V 0.297708 -0.108778 57 V 0.326588 -0.045362 Total kinetic energy from orbitals=-3.453934195433D+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 0.000017164 -0.000004115 0.000008868 2 6 -0.000004497 0.000007089 -0.000005659 3 6 -0.000001057 0.000001084 0.000002399 4 6 -0.000003674 0.000000028 -0.000001421 5 6 0.000003141 0.000015197 -0.000007199 6 6 -0.000000502 -0.000014425 -0.000003799 7 1 -0.000000097 0.000000093 -0.000000457 8 1 -0.000002604 -0.000000481 0.000001702 9 1 -0.000000852 -0.000000382 -0.000000614 10 6 0.000001843 0.000001148 -0.000002315 11 6 -0.000001118 0.000000251 0.000002562 12 1 0.000000585 0.000000140 0.000000780 13 1 -0.000001386 -0.000000044 0.000001216 14 1 -0.000000298 -0.000000166 -0.000000181 15 16 0.000005213 0.000005576 0.000015443 16 8 -0.000000078 -0.000000759 0.000001048 17 8 -0.000012171 -0.000010507 -0.000011951 18 1 0.000000454 0.000000300 -0.000000245 19 1 -0.000000065 -0.000000026 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017164 RMS 0.000005566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024520 RMS 0.000004605 Search for a local minimum. Step number 1 out of a maximum of 98 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 --- 0.00230 0.01008 0.01374 0.01620 0.01884 Eigenvalues --- 0.02040 0.02094 0.02159 0.02201 0.02864 Eigenvalues --- 0.02864 0.02883 0.02883 0.03808 0.04318 Eigenvalues --- 0.08897 0.10594 0.11507 0.14905 0.15609 Eigenvalues --- 0.15898 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16455 0.18671 0.21438 0.23247 0.24996 Eigenvalues --- 0.24998 0.25000 0.25000 0.32161 0.32570 Eigenvalues --- 0.34162 0.34616 0.34762 0.34764 0.35463 Eigenvalues --- 0.35806 0.35919 0.35990 0.36042 0.42511 Eigenvalues --- 0.44188 0.46910 0.56897 0.57210 0.86938 Eigenvalues --- 1.07345 RFO step: Lambda=-5.22299711D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00113612 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000000 Iteration 3 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 2.63215 0.00001 0.00000 0.00002 0.00002 2.63217 R2 2.66454 0.00000 0.00000 -0.00001 -0.00001 2.66453 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81134 0.00000 0.00000 0.00001 0.00001 2.81135 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62398 -0.00001 0.00000 -0.00009 -0.00009 3.62389 R7 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R8 2.53219 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79567 0.00000 0.00000 0.00000 0.00000 2.79567 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62151 0.00001 0.00000 0.00003 0.00003 2.62154 R12 2.06063 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 R19 2.78077 0.00001 0.00000 0.00002 0.00002 2.78079 A1 2.05871 0.00000 0.00000 -0.00003 -0.00003 2.05868 A2 2.11117 0.00000 0.00000 0.00002 0.00002 2.11119 A3 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A4 2.08637 0.00000 0.00000 0.00002 0.00002 2.08639 A5 2.11137 0.00000 0.00000 0.00002 0.00002 2.11139 A6 1.67345 -0.00001 0.00000 -0.00010 -0.00010 1.67335 A7 2.04581 0.00000 0.00000 -0.00002 -0.00002 2.04579 A8 1.63250 0.00000 0.00000 -0.00001 -0.00001 1.63249 A9 1.66838 0.00001 0.00000 0.00004 0.00004 1.66842 A10 2.01006 0.00000 0.00000 0.00000 0.00000 2.01006 A11 2.10675 0.00000 0.00000 0.00000 0.00000 2.10674 A12 2.16631 0.00000 0.00000 0.00000 0.00000 2.16631 A13 2.01143 0.00000 0.00000 -0.00001 -0.00001 2.01142 A14 2.15275 0.00000 0.00000 0.00001 0.00001 2.15276 A15 2.11889 0.00000 0.00000 0.00000 0.00000 2.11889 A16 2.08800 0.00000 0.00000 -0.00001 -0.00001 2.08799 A17 2.02899 0.00000 0.00000 -0.00001 -0.00001 2.02898 A18 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10211 A19 2.08931 0.00000 0.00000 0.00000 0.00000 2.08931 A20 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A21 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15562 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00000 0.00000 0.00001 0.00001 2.28112 A29 2.09593 -0.00002 0.00000 -0.00010 -0.00010 2.09583 D1 -0.53203 0.00000 0.00000 -0.00002 -0.00002 -0.53205 D2 2.91655 0.00000 0.00000 -0.00010 -0.00010 2.91645 D3 1.16877 0.00000 0.00000 -0.00009 -0.00009 1.16868 D4 2.77167 0.00000 0.00000 -0.00002 -0.00002 2.77165 D5 -0.06293 0.00000 0.00000 -0.00010 -0.00010 -0.06304 D6 -1.81071 0.00000 0.00000 -0.00009 -0.00009 -1.81081 D7 0.02233 0.00000 0.00000 0.00003 0.00003 0.02236 D8 -2.99128 0.00000 0.00000 -0.00002 -0.00002 -2.99129 D9 3.00272 0.00000 0.00000 0.00003 0.00003 3.00275 D10 -0.01088 0.00000 0.00000 -0.00001 -0.00001 -0.01090 D11 0.51244 0.00000 0.00000 -0.00007 -0.00007 0.51237 D12 -2.61684 0.00000 0.00000 -0.00013 -0.00013 -2.61697 D13 -2.92480 0.00000 0.00000 0.00002 0.00002 -2.92478 D14 0.22910 0.00000 0.00000 -0.00005 -0.00005 0.22906 D15 -1.21198 0.00001 0.00000 0.00006 0.00006 -1.21193 D16 1.94192 0.00001 0.00000 -0.00001 -0.00001 1.94191 D17 -1.12044 0.00001 0.00000 0.00244 0.00244 -1.11800 D18 0.97738 0.00001 0.00000 0.00244 0.00244 0.97982 D19 3.03346 0.00000 0.00000 0.00243 0.00243 3.03589 D20 -0.01346 0.00000 0.00000 0.00015 0.00015 -0.01331 D21 -3.13905 0.00000 0.00000 0.00012 0.00012 -3.13893 D22 3.11535 0.00001 0.00000 0.00022 0.00022 3.11557 D23 -0.01025 0.00000 0.00000 0.00019 0.00019 -0.01006 D24 3.12205 0.00000 0.00000 0.00004 0.00004 3.12209 D25 -0.02165 0.00000 0.00000 0.00003 0.00003 -0.02162 D26 -0.00609 0.00000 0.00000 -0.00003 -0.00003 -0.00611 D27 3.13340 0.00000 0.00000 -0.00004 -0.00004 3.13337 D28 -0.47594 0.00000 0.00000 -0.00014 -0.00014 -0.47608 D29 3.04061 0.00000 0.00000 -0.00006 -0.00006 3.04056 D30 2.65000 0.00000 0.00000 -0.00012 -0.00012 2.64988 D31 -0.11663 0.00000 0.00000 -0.00003 -0.00003 -0.11667 D32 -3.13874 0.00000 0.00000 0.00001 0.00001 -3.13873 D33 -0.00749 0.00000 0.00000 0.00000 0.00000 -0.00749 D34 0.01980 0.00000 0.00000 -0.00002 -0.00002 0.01979 D35 -3.13213 0.00000 0.00000 -0.00003 -0.00003 -3.13216 D36 0.49152 0.00000 0.00000 0.00006 0.00006 0.49158 D37 -2.77952 0.00000 0.00000 0.00010 0.00010 -2.77942 D38 -3.04093 0.00000 0.00000 -0.00003 -0.00003 -3.04096 D39 -0.02878 0.00000 0.00000 0.00001 0.00001 -0.02877 D40 -1.84488 0.00000 0.00000 0.00002 0.00002 -1.84486 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006823 0.001800 NO RMS Displacement 0.001136 0.001200 YES Predicted change in Energy=-2.611496D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443283 -2.052888 0.593714 2 6 0 -0.952666 -1.388560 -0.519536 3 6 0 -1.468134 -0.000704 -0.373244 4 6 0 -0.823507 0.803615 0.698491 5 6 0 0.222618 0.100114 1.472669 6 6 0 0.168977 -1.280090 1.601703 7 1 0 -2.873690 1.443270 -1.080993 8 1 0 -0.379923 -3.135226 0.616893 9 1 0 -1.245300 -1.937903 -1.416433 10 6 0 -2.454233 0.449568 -1.160906 11 6 0 -1.163155 2.071673 0.974109 12 1 0 0.773846 0.701643 2.196114 13 1 0 0.699201 -1.781198 2.412121 14 1 0 -0.692653 2.656021 1.751053 15 16 0 1.572905 0.122554 -0.420172 16 8 0 1.837977 1.510840 -0.611899 17 8 0 0.745782 -0.812882 -1.198777 18 1 0 -1.925991 2.617120 0.439218 19 1 0 -2.910778 -0.141351 -1.942012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392885 0.000000 3 C 2.489335 1.487701 0.000000 4 C 2.883602 2.511155 1.486973 0.000000 5 C 2.418968 2.750695 2.505235 1.479406 0.000000 6 C 1.410008 2.401979 2.866597 2.478436 1.387261 7 H 4.575439 3.467683 2.135780 2.789080 4.232302 8 H 1.084439 2.161099 3.462630 3.964580 3.400417 9 H 2.167289 1.091713 2.211479 3.488085 3.828213 10 C 3.658538 2.458612 1.339981 2.498394 3.771388 11 C 4.204156 3.774718 2.490606 1.341379 2.460889 12 H 3.411237 3.837258 3.481576 2.191988 1.090441 13 H 2.164646 3.387837 3.952943 3.454914 2.156163 14 H 4.855456 4.645624 3.488868 2.134577 2.729080 15 S 3.134570 2.944800 3.043898 2.730942 2.325215 16 O 4.399751 4.025262 3.643088 3.049719 2.990812 17 O 2.482844 1.917681 2.498512 2.945396 2.871217 18 H 4.902170 4.232262 2.778980 2.138105 3.466967 19 H 4.021494 2.722714 2.135892 3.495985 4.640746 6 7 8 9 10 6 C 0.000000 7 H 4.885834 0.000000 8 H 2.170869 5.483094 0.000000 9 H 3.397359 3.767826 2.513340 0.000000 10 C 4.183893 1.081561 4.507115 2.688277 0.000000 11 C 3.660979 2.746683 5.277581 4.668849 2.975970 12 H 2.155564 4.959230 4.306587 4.908631 4.664078 13 H 1.090424 5.946814 2.494142 4.296914 5.261843 14 H 4.032082 3.774676 5.909540 5.607364 4.055997 15 S 2.833090 4.685423 3.937280 3.630468 4.107733 16 O 3.933813 4.735443 5.292914 4.695498 4.455421 17 O 2.897184 4.266693 3.155496 2.297271 3.440248 18 H 4.574769 2.141751 5.959143 4.965382 2.745490 19 H 4.831101 1.803816 4.681508 2.505524 1.080622 11 12 13 14 15 11 C 0.000000 12 H 2.668755 0.000000 13 H 4.514517 2.493337 0.000000 14 H 1.080036 2.483605 4.697146 0.000000 15 S 3.637185 2.796210 3.522714 4.033042 0.000000 16 O 3.440458 3.110002 4.612919 3.646789 1.426310 17 O 4.084866 3.717507 3.738769 4.775341 1.471529 18 H 1.079602 3.747647 5.489006 1.800986 4.382201 19 H 4.056528 5.604568 5.888932 5.136546 4.742263 16 17 18 19 16 O 0.000000 17 O 2.633818 0.000000 18 H 4.061547 4.646107 0.000000 19 H 5.200924 3.791277 3.774814 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390192 2.054795 0.581057 2 6 0 0.902275 1.393746 -0.532906 3 6 0 1.420813 0.006817 -0.388683 4 6 0 0.776941 -0.801010 0.680865 5 6 0 -0.271621 -0.101397 1.455269 6 6 0 -0.221321 1.278683 1.586952 7 1 0 2.830455 -1.432557 -1.097674 8 1 0 0.324293 3.136937 0.606203 9 1 0 1.194565 1.945453 -1.428464 10 6 0 2.408774 -0.439682 -1.176159 11 6 0 1.119246 -2.068793 0.954455 12 1 0 -0.822203 -0.705563 2.177007 13 1 0 -0.753550 1.777034 2.397755 14 1 0 0.649294 -2.655692 1.729808 15 16 0 -1.619881 -0.123410 -0.439020 16 8 0 -1.881528 -1.511944 -0.633632 17 8 0 -0.794123 0.815406 -1.215002 18 1 0 1.883904 -2.611461 0.419338 19 1 0 2.864758 0.153762 -1.955675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962589 1.1014790 0.9362385 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5648961377 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo internal ex3 pm6 opt tstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000895 0.000391 -0.001031 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953583881579E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0003 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 0.000033575 -0.000008780 0.000080634 2 6 0.000029462 0.000060445 -0.000051729 3 6 0.000001021 0.000003597 0.000004004 4 6 -0.000004395 0.000007520 -0.000012581 5 6 0.000036352 -0.000014031 -0.000005687 6 6 -0.000068157 -0.000112123 0.000007433 7 1 0.000000795 -0.000000218 -0.000000531 8 1 -0.000005522 0.000001529 0.000001945 9 1 -0.000000592 -0.000003513 -0.000000416 10 6 0.000001203 -0.000000576 -0.000002673 11 6 0.000002462 -0.000009015 -0.000000025 12 1 -0.000002449 0.000012267 0.000014468 13 1 -0.000002068 -0.000002162 0.000005098 14 1 0.000003133 0.000000301 0.000000112 15 16 -0.000016558 0.000108293 0.000037825 16 8 0.000049641 0.000053279 -0.000052995 17 8 -0.000057559 -0.000096731 -0.000024753 18 1 -0.000000085 -0.000000588 -0.000000332 19 1 -0.000000258 0.000000506 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112123 RMS 0.000034887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191747 RMS 0.000048858 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.32D-07 DEPred=-2.61D-08 R=-1.66D+01 Trust test=-1.66D+01 RLast= 4.26D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00982 0.01336 0.01607 0.01618 0.01895 Eigenvalues --- 0.02090 0.02111 0.02154 0.02515 0.02863 Eigenvalues --- 0.02865 0.02883 0.02883 0.03816 0.05362 Eigenvalues --- 0.09573 0.10457 0.11645 0.14910 0.15715 Eigenvalues --- 0.15898 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18608 0.20044 0.21578 0.23405 0.24968 Eigenvalues --- 0.24997 0.24999 0.31418 0.32292 0.33543 Eigenvalues --- 0.34384 0.34619 0.34764 0.35059 0.35466 Eigenvalues --- 0.35807 0.35919 0.35991 0.36042 0.43031 Eigenvalues --- 0.44675 0.48838 0.56923 0.57208 0.88072 Eigenvalues --- 1.08036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.73941918D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.05386 0.94614 Iteration 1 RMS(Cart)= 0.00107688 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000000 Iteration 3 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 2.63217 0.00008 -0.00002 0.00004 0.00001 2.63218 R2 2.66453 -0.00009 0.00001 -0.00002 -0.00001 2.66452 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81135 -0.00002 -0.00001 0.00001 0.00000 2.81134 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62389 0.00001 0.00009 -0.00009 -0.00001 3.62388 R7 2.80997 0.00002 0.00001 -0.00001 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79567 0.00005 0.00000 0.00001 0.00001 2.79568 R10 2.53484 -0.00001 0.00000 0.00000 0.00000 2.53484 R11 2.62154 0.00003 -0.00003 0.00004 0.00001 2.62155 R12 2.06064 0.00002 0.00000 0.00001 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69534 0.00007 0.00000 0.00000 0.00000 2.69534 R19 2.78079 0.00011 -0.00002 0.00003 0.00001 2.78080 A1 2.05868 0.00005 0.00003 -0.00001 0.00001 2.05869 A2 2.11119 -0.00002 -0.00002 0.00001 0.00000 2.11118 A3 2.10176 -0.00003 -0.00001 0.00001 0.00000 2.10176 A4 2.08639 0.00000 -0.00002 0.00002 0.00000 2.08640 A5 2.11139 -0.00005 -0.00002 0.00000 -0.00002 2.11137 A6 1.67335 0.00015 0.00010 -0.00005 0.00005 1.67340 A7 2.04579 0.00005 0.00002 -0.00001 0.00001 2.04580 A8 1.63249 -0.00009 0.00001 -0.00003 -0.00002 1.63247 A9 1.66842 -0.00004 -0.00004 0.00002 -0.00001 1.66841 A10 2.01006 -0.00004 0.00000 -0.00001 -0.00001 2.01005 A11 2.10674 0.00002 0.00000 0.00000 0.00000 2.10675 A12 2.16631 0.00002 0.00000 0.00001 0.00000 2.16631 A13 2.01142 0.00003 0.00001 -0.00001 0.00001 2.01142 A14 2.15276 -0.00001 -0.00001 0.00001 0.00000 2.15276 A15 2.11889 -0.00002 0.00000 0.00000 -0.00001 2.11888 A16 2.08799 0.00000 0.00001 -0.00001 0.00000 2.08799 A17 2.02898 -0.00001 0.00000 -0.00001 -0.00001 2.02897 A18 2.10211 0.00000 0.00001 -0.00001 0.00000 2.10211 A19 2.08931 -0.00004 0.00000 -0.00001 -0.00001 2.08930 A20 2.08355 0.00002 0.00000 0.00001 0.00000 2.08356 A21 2.10313 0.00002 0.00000 0.00001 0.00000 2.10313 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28112 -0.00004 -0.00001 0.00000 -0.00001 2.28111 A29 2.09583 0.00019 0.00009 -0.00007 0.00003 2.09586 D1 -0.53205 0.00000 0.00002 0.00002 0.00004 -0.53201 D2 2.91645 0.00001 0.00010 -0.00004 0.00006 2.91651 D3 1.16868 -0.00002 0.00008 -0.00004 0.00005 1.16872 D4 2.77165 -0.00001 0.00002 -0.00005 -0.00002 2.77162 D5 -0.06304 0.00000 0.00010 -0.00010 0.00000 -0.06304 D6 -1.81081 -0.00003 0.00009 -0.00010 -0.00002 -1.81082 D7 0.02236 -0.00003 -0.00003 -0.00003 -0.00006 0.02230 D8 -2.99129 -0.00001 0.00002 -0.00006 -0.00005 -2.99134 D9 3.00275 -0.00002 -0.00003 0.00004 0.00001 3.00276 D10 -0.01090 0.00000 0.00001 0.00000 0.00002 -0.01088 D11 0.51237 0.00002 0.00006 -0.00007 0.00000 0.51237 D12 -2.61697 0.00002 0.00012 -0.00014 -0.00002 -2.61699 D13 -2.92478 -0.00001 -0.00002 -0.00001 -0.00003 -2.92481 D14 0.22906 -0.00001 0.00004 -0.00009 -0.00004 0.22901 D15 -1.21193 -0.00011 -0.00005 0.00000 -0.00005 -1.21198 D16 1.94191 -0.00010 0.00001 -0.00007 -0.00007 1.94185 D17 -1.11800 -0.00013 -0.00231 -0.00005 -0.00236 -1.12035 D18 0.97982 -0.00012 -0.00231 -0.00004 -0.00235 0.97747 D19 3.03589 -0.00009 -0.00230 -0.00004 -0.00234 3.03355 D20 -0.01331 -0.00004 -0.00014 0.00012 -0.00002 -0.01333 D21 -3.13893 -0.00002 -0.00012 0.00011 -0.00001 -3.13894 D22 3.11557 -0.00004 -0.00020 0.00020 -0.00001 3.11556 D23 -0.01006 -0.00002 -0.00018 0.00019 0.00001 -0.01005 D24 3.12209 0.00000 -0.00004 0.00005 0.00001 3.12210 D25 -0.02162 0.00000 -0.00003 0.00004 0.00001 -0.02161 D26 -0.00611 0.00000 0.00003 -0.00003 0.00000 -0.00612 D27 3.13337 0.00000 0.00004 -0.00004 -0.00001 3.13336 D28 -0.47608 0.00000 0.00014 -0.00013 0.00000 -0.47608 D29 3.04056 0.00002 0.00005 -0.00002 0.00003 3.04059 D30 2.64988 -0.00001 0.00011 -0.00012 -0.00001 2.64987 D31 -0.11667 0.00000 0.00003 -0.00001 0.00002 -0.11664 D32 -3.13873 -0.00001 -0.00001 0.00000 0.00000 -3.13873 D33 -0.00749 -0.00001 0.00000 -0.00001 -0.00001 -0.00750 D34 0.01979 0.00001 0.00002 -0.00001 0.00001 0.01980 D35 -3.13216 0.00001 0.00003 -0.00002 0.00000 -3.13216 D36 0.49158 0.00002 -0.00005 0.00009 0.00003 0.49161 D37 -2.77942 0.00000 -0.00010 0.00012 0.00002 -2.77939 D38 -3.04096 0.00001 0.00003 -0.00003 0.00000 -3.04096 D39 -0.02877 -0.00001 -0.00001 0.00000 -0.00001 -0.02878 D40 -1.84486 -0.00012 -0.00002 -0.00012 -0.00014 -1.84500 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.006388 0.001800 NO RMS Displacement 0.001077 0.001200 YES Predicted change in Energy=-4.380130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443510 -2.053165 0.593984 2 6 0 -0.952504 -1.388707 -0.519374 3 6 0 -1.467787 -0.000775 -0.373164 4 6 0 -0.823304 0.803391 0.698774 5 6 0 0.222492 0.099682 1.473216 6 6 0 0.168575 -1.280522 1.602189 7 1 0 -2.872908 1.443464 -1.081236 8 1 0 -0.380351 -3.135516 0.617143 9 1 0 -1.245007 -1.937990 -1.416352 10 6 0 -2.453598 0.449694 -1.161075 11 6 0 -1.162810 2.071495 0.974355 12 1 0 0.773604 0.701090 2.196851 13 1 0 0.698472 -1.781753 2.412745 14 1 0 -0.692415 2.655730 1.751449 15 16 0 1.571953 0.124364 -0.420826 16 8 0 1.836368 1.512398 -0.615280 17 8 0 0.746163 -0.813246 -1.198239 18 1 0 -1.925408 2.617095 0.439280 19 1 0 -2.910031 -0.141116 -1.942327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392892 0.000000 3 C 2.489343 1.487699 0.000000 4 C 2.883598 2.511149 1.486974 0.000000 5 C 2.418958 2.750696 2.505245 1.479410 0.000000 6 C 1.410001 2.401989 2.866610 2.478442 1.387264 7 H 4.575452 3.467684 2.135781 2.789087 4.232313 8 H 1.084439 2.161105 3.462633 3.964575 3.400409 9 H 2.167282 1.091714 2.211487 3.488089 3.828219 10 C 3.658550 2.458613 1.339981 2.498399 3.771399 11 C 4.204152 3.774712 2.490606 1.341379 2.460888 12 H 3.411227 3.837262 3.481584 2.191989 1.090443 13 H 2.164643 3.387850 3.952954 3.454919 2.156170 14 H 4.855448 4.645617 3.488868 2.134577 2.729076 15 S 3.135852 2.944823 3.042688 2.729806 2.325737 16 O 4.401523 4.025346 3.642218 3.050129 2.993690 17 O 2.482900 1.917677 2.498487 2.945404 2.871296 18 H 4.902172 4.232258 2.778979 2.138105 3.466968 19 H 4.021509 2.722717 2.135892 3.495989 4.640756 6 7 8 9 10 6 C 0.000000 7 H 4.885846 0.000000 8 H 2.170861 5.483100 0.000000 9 H 3.397362 3.767838 2.513324 0.000000 10 C 4.183905 1.081561 4.507121 2.688289 0.000000 11 C 3.660981 2.746691 5.277575 4.668855 2.975975 12 H 2.155567 4.959237 4.306580 4.908642 4.664086 13 H 1.090424 5.946821 2.494137 4.296917 5.261852 14 H 4.032079 3.774685 5.909532 5.607369 4.056002 15 S 2.834742 4.683264 3.938996 3.630378 4.105955 16 O 3.936890 4.732774 5.294886 4.694866 4.453205 17 O 2.897301 4.266628 3.155564 2.297256 3.440185 18 H 4.574772 2.141760 5.959141 4.965392 2.745495 19 H 4.831113 1.803816 4.681516 2.505536 1.080622 11 12 13 14 15 11 C 0.000000 12 H 2.668746 0.000000 13 H 4.514516 2.493344 0.000000 14 H 1.080036 2.483589 4.697141 0.000000 15 S 3.635489 2.796821 3.524965 4.031620 0.000000 16 O 3.440145 3.113803 4.616836 3.647377 1.426312 17 O 4.084859 3.717608 3.738915 4.775350 1.471534 18 H 1.079602 3.747639 5.489005 1.800986 4.380072 19 H 4.056533 5.604576 5.888942 5.136551 4.740636 16 17 18 19 16 O 0.000000 17 O 2.633820 0.000000 18 H 4.059977 4.646074 0.000000 19 H 5.198410 3.791198 3.774820 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395194 2.055634 0.577284 2 6 0 0.904315 1.391273 -0.536075 3 6 0 1.419863 0.003440 -0.389864 4 6 0 0.775534 -0.800849 0.682074 5 6 0 -0.270396 -0.097340 1.456516 6 6 0 -0.216744 1.282874 1.585489 7 1 0 2.825261 -1.440530 -1.097936 8 1 0 0.331828 3.137972 0.600443 9 1 0 1.196713 1.940613 -1.433052 10 6 0 2.405760 -0.446841 -1.177775 11 6 0 1.115283 -2.068888 0.957655 12 1 0 -0.821393 -0.698854 2.180151 13 1 0 -0.746736 1.784003 2.396045 14 1 0 0.645000 -2.653214 1.734749 15 16 0 -1.619853 -0.122281 -0.437526 16 8 0 -1.884002 -1.510365 -0.631980 17 8 0 -0.794242 0.815487 -1.214940 18 1 0 1.877986 -2.614342 0.422580 19 1 0 2.862081 0.144057 -1.959027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956212 1.1017361 0.9364335 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5599636920 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo internal ex3 pm6 opt tstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000898 -0.000399 0.000939 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953539946556E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0003 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 0.000017524 0.000002163 0.000030224 2 6 0.000021401 0.000018697 -0.000022568 3 6 -0.000004634 -0.000000301 0.000001132 4 6 -0.000012472 0.000004286 0.000002543 5 6 0.000013572 0.000019826 -0.000012616 6 6 -0.000016786 -0.000039017 -0.000006919 7 1 0.000000122 0.000000258 -0.000000130 8 1 -0.000002768 0.000000715 -0.000000275 9 1 -0.000002634 -0.000001835 0.000001526 10 6 0.000002328 0.000000466 -0.000000960 11 6 -0.000000844 -0.000001734 0.000000678 12 1 -0.000000881 0.000000736 0.000004799 13 1 -0.000000873 0.000001436 0.000000766 14 1 -0.000000115 -0.000000034 0.000000266 15 16 0.000027210 0.000012982 0.000018123 16 8 0.000000942 0.000010329 -0.000002644 17 8 -0.000040501 -0.000028569 -0.000014100 18 1 0.000000019 -0.000000049 -0.000000005 19 1 -0.000000610 -0.000000355 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040501 RMS 0.000012843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038828 RMS 0.000007123 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -4.39D-07 DEPred=-4.38D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.08D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00978 0.01346 0.01614 0.01684 0.01887 Eigenvalues --- 0.02090 0.02118 0.02154 0.02507 0.02863 Eigenvalues --- 0.02865 0.02883 0.02883 0.03806 0.05458 Eigenvalues --- 0.09384 0.10493 0.11641 0.14911 0.15712 Eigenvalues --- 0.15898 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18601 0.20339 0.21648 0.23447 0.24967 Eigenvalues --- 0.24997 0.24999 0.31367 0.32283 0.33558 Eigenvalues --- 0.34241 0.34617 0.34764 0.34928 0.35464 Eigenvalues --- 0.35807 0.35919 0.35991 0.36042 0.42909 Eigenvalues --- 0.44807 0.46960 0.56913 0.57208 0.86921 Eigenvalues --- 1.07787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.18367 0.03634 0.77999 Iteration 1 RMS(Cart)= 0.00004809 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 2.63218 0.00002 -0.00003 0.00004 0.00001 2.63219 R2 2.66452 -0.00002 0.00002 -0.00003 -0.00001 2.66451 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81134 0.00000 0.00000 0.00001 0.00000 2.81135 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62388 -0.00001 0.00008 -0.00010 -0.00002 3.62386 R7 2.80997 0.00000 0.00000 -0.00001 0.00000 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00001 -0.00001 0.00001 0.00000 2.79568 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62155 0.00002 -0.00003 0.00004 0.00001 2.62156 R12 2.06064 0.00000 0.00000 0.00001 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69534 0.00001 0.00000 0.00000 0.00000 2.69534 R19 2.78080 0.00004 -0.00002 0.00003 0.00001 2.78081 A1 2.05869 0.00000 0.00001 -0.00001 0.00000 2.05869 A2 2.11118 0.00000 -0.00001 0.00001 0.00000 2.11118 A3 2.10176 0.00000 -0.00001 0.00001 0.00000 2.10176 A4 2.08640 0.00000 -0.00002 0.00002 0.00000 2.08640 A5 2.11137 0.00000 0.00000 0.00000 -0.00001 2.11136 A6 1.67340 0.00001 0.00004 -0.00002 0.00002 1.67341 A7 2.04580 0.00000 0.00001 -0.00001 0.00000 2.04580 A8 1.63247 0.00001 0.00002 -0.00001 0.00002 1.63249 A9 1.66841 -0.00001 -0.00002 0.00001 -0.00001 1.66840 A10 2.01005 0.00000 0.00000 0.00000 0.00000 2.01006 A11 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A12 2.16631 0.00000 -0.00001 0.00000 0.00000 2.16631 A13 2.01142 0.00000 0.00001 -0.00001 0.00000 2.01142 A14 2.15276 0.00000 -0.00001 0.00001 0.00000 2.15276 A15 2.11888 0.00000 0.00000 0.00000 0.00000 2.11889 A16 2.08799 0.00000 0.00001 -0.00002 -0.00001 2.08798 A17 2.02897 0.00000 0.00001 -0.00001 0.00000 2.02897 A18 2.10211 0.00000 0.00001 -0.00002 -0.00001 2.10210 A19 2.08930 0.00000 0.00001 -0.00001 0.00000 2.08930 A20 2.08356 0.00000 0.00000 0.00001 0.00000 2.08356 A21 2.10313 0.00000 -0.00001 0.00001 0.00000 2.10313 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00000 0.00000 0.00000 0.00000 2.28111 A29 2.09586 0.00002 0.00005 -0.00004 0.00002 2.09588 D1 -0.53201 0.00000 -0.00001 0.00002 0.00001 -0.53201 D2 2.91651 0.00000 0.00003 0.00000 0.00004 2.91654 D3 1.16872 0.00001 0.00003 0.00000 0.00003 1.16876 D4 2.77162 -0.00001 0.00004 -0.00006 -0.00002 2.77160 D5 -0.06304 0.00000 0.00009 -0.00008 0.00001 -0.06303 D6 -1.81082 0.00000 0.00008 -0.00008 0.00001 -1.81082 D7 0.02230 0.00000 0.00002 -0.00003 -0.00001 0.02229 D8 -2.99134 0.00000 0.00005 -0.00007 -0.00001 -2.99135 D9 3.00276 0.00000 -0.00003 0.00005 0.00002 3.00278 D10 -0.01088 0.00000 0.00000 0.00002 0.00001 -0.01087 D11 0.51237 0.00000 0.00006 -0.00008 -0.00002 0.51235 D12 -2.61699 0.00000 0.00012 -0.00013 -0.00001 -2.61700 D13 -2.92481 0.00000 0.00001 -0.00006 -0.00005 -2.92486 D14 0.22901 0.00000 0.00007 -0.00011 -0.00004 0.22897 D15 -1.21198 -0.00001 0.00000 -0.00005 -0.00005 -1.21203 D16 1.94185 -0.00001 0.00006 -0.00010 -0.00004 1.94181 D17 -1.12035 0.00000 0.00002 0.00000 0.00002 -1.12034 D18 0.97747 0.00000 0.00001 0.00001 0.00002 0.97749 D19 3.03355 0.00000 0.00002 0.00000 0.00002 3.03357 D20 -0.01333 0.00000 -0.00010 0.00014 0.00004 -0.01329 D21 -3.13894 0.00000 -0.00009 0.00013 0.00004 -3.13890 D22 3.11556 0.00000 -0.00016 0.00019 0.00002 3.11559 D23 -0.01005 0.00000 -0.00015 0.00018 0.00002 -0.01003 D24 3.12210 0.00000 -0.00004 0.00004 -0.00001 3.12209 D25 -0.02161 0.00000 -0.00003 0.00003 0.00000 -0.02161 D26 -0.00612 0.00000 0.00002 -0.00002 0.00001 -0.00611 D27 3.13336 0.00000 0.00003 -0.00002 0.00001 3.13337 D28 -0.47608 0.00000 0.00011 -0.00015 -0.00004 -0.47612 D29 3.04059 0.00000 0.00002 -0.00001 0.00001 3.04060 D30 2.64987 0.00000 0.00010 -0.00014 -0.00004 2.64983 D31 -0.11664 0.00000 0.00001 0.00000 0.00001 -0.11664 D32 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D33 -0.00750 0.00000 0.00001 -0.00001 0.00000 -0.00750 D34 0.01980 0.00000 0.00001 -0.00001 0.00000 0.01979 D35 -3.13216 0.00000 0.00002 -0.00002 0.00000 -3.13216 D36 0.49161 0.00000 -0.00007 0.00010 0.00003 0.49164 D37 -2.77939 0.00000 -0.00010 0.00013 0.00003 -2.77936 D38 -3.04096 0.00000 0.00003 -0.00005 -0.00002 -3.04099 D39 -0.02878 0.00000 0.00000 -0.00001 -0.00002 -0.02880 D40 -1.84500 0.00000 0.00010 -0.00010 0.00000 -1.84500 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-3.861608D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0806 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0796 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9544 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.962 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4221 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5417 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9726 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8786 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.216 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5339 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5927 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1676 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7077 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1207 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2462 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3442 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4031 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6329 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2517 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.442 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.708 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3791 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5006 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4153 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.5076 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.077 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2968 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.6918 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.0091 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.6981 -DE/DX = 0.0 ! ! A29 A(2,17,15) 120.0839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4822 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1035 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.963 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8024 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.612 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -103.7525 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2778 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3911 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0455 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6234 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3565 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -149.9426 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.5794 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.1215 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -69.4414 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 111.2595 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -64.1916 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 56.0049 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 173.8094 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7635 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.8478 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.5085 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5758 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.8831 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.2381 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.3506 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5282 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2773 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.213 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.8265 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.6832 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.8361 -DE/DX = 0.0 ! ! D33 D(3,4,11,18) -0.4298 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.1343 -DE/DX = 0.0 ! ! D35 D(5,4,11,18) -179.4595 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1672 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2475 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.2344 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.6491 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) -105.7108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443510 -2.053165 0.593984 2 6 0 -0.952504 -1.388707 -0.519374 3 6 0 -1.467787 -0.000775 -0.373164 4 6 0 -0.823304 0.803391 0.698774 5 6 0 0.222492 0.099682 1.473216 6 6 0 0.168575 -1.280522 1.602189 7 1 0 -2.872908 1.443464 -1.081236 8 1 0 -0.380351 -3.135516 0.617143 9 1 0 -1.245007 -1.937990 -1.416352 10 6 0 -2.453598 0.449694 -1.161075 11 6 0 -1.162810 2.071495 0.974355 12 1 0 0.773604 0.701090 2.196851 13 1 0 0.698472 -1.781753 2.412745 14 1 0 -0.692415 2.655730 1.751449 15 16 0 1.571953 0.124364 -0.420826 16 8 0 1.836368 1.512398 -0.615280 17 8 0 0.746163 -0.813246 -1.198239 18 1 0 -1.925408 2.617095 0.439280 19 1 0 -2.910031 -0.141116 -1.942327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392892 0.000000 3 C 2.489343 1.487699 0.000000 4 C 2.883598 2.511149 1.486974 0.000000 5 C 2.418958 2.750696 2.505245 1.479410 0.000000 6 C 1.410001 2.401989 2.866610 2.478442 1.387264 7 H 4.575452 3.467684 2.135781 2.789087 4.232313 8 H 1.084439 2.161105 3.462633 3.964575 3.400409 9 H 2.167282 1.091714 2.211487 3.488089 3.828219 10 C 3.658550 2.458613 1.339981 2.498399 3.771399 11 C 4.204152 3.774712 2.490606 1.341379 2.460888 12 H 3.411227 3.837262 3.481584 2.191989 1.090443 13 H 2.164643 3.387850 3.952954 3.454919 2.156170 14 H 4.855448 4.645617 3.488868 2.134577 2.729076 15 S 3.135852 2.944823 3.042688 2.729806 2.325737 16 O 4.401523 4.025346 3.642218 3.050129 2.993690 17 O 2.482900 1.917677 2.498487 2.945404 2.871296 18 H 4.902172 4.232258 2.778979 2.138105 3.466968 19 H 4.021509 2.722717 2.135892 3.495989 4.640756 6 7 8 9 10 6 C 0.000000 7 H 4.885846 0.000000 8 H 2.170861 5.483100 0.000000 9 H 3.397362 3.767838 2.513324 0.000000 10 C 4.183905 1.081561 4.507121 2.688289 0.000000 11 C 3.660981 2.746691 5.277575 4.668855 2.975975 12 H 2.155567 4.959237 4.306580 4.908642 4.664086 13 H 1.090424 5.946821 2.494137 4.296917 5.261852 14 H 4.032079 3.774685 5.909532 5.607369 4.056002 15 S 2.834742 4.683264 3.938996 3.630378 4.105955 16 O 3.936890 4.732774 5.294886 4.694866 4.453205 17 O 2.897301 4.266628 3.155564 2.297256 3.440185 18 H 4.574772 2.141760 5.959141 4.965392 2.745495 19 H 4.831113 1.803816 4.681516 2.505536 1.080622 11 12 13 14 15 11 C 0.000000 12 H 2.668746 0.000000 13 H 4.514516 2.493344 0.000000 14 H 1.080036 2.483589 4.697141 0.000000 15 S 3.635489 2.796821 3.524965 4.031620 0.000000 16 O 3.440145 3.113803 4.616836 3.647377 1.426312 17 O 4.084859 3.717608 3.738915 4.775350 1.471534 18 H 1.079602 3.747639 5.489005 1.800986 4.380072 19 H 4.056533 5.604576 5.888942 5.136551 4.740636 16 17 18 19 16 O 0.000000 17 O 2.633820 0.000000 18 H 4.059977 4.646074 0.000000 19 H 5.198410 3.791198 3.774820 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395194 2.055634 0.577284 2 6 0 0.904315 1.391273 -0.536075 3 6 0 1.419863 0.003440 -0.389864 4 6 0 0.775534 -0.800849 0.682074 5 6 0 -0.270396 -0.097340 1.456516 6 6 0 -0.216744 1.282874 1.585489 7 1 0 2.825261 -1.440530 -1.097936 8 1 0 0.331828 3.137972 0.600443 9 1 0 1.196713 1.940613 -1.433052 10 6 0 2.405760 -0.446841 -1.177775 11 6 0 1.115283 -2.068888 0.957655 12 1 0 -0.821393 -0.698854 2.180151 13 1 0 -0.746736 1.784003 2.396045 14 1 0 0.645000 -2.653214 1.734749 15 16 0 -1.619853 -0.122281 -0.437526 16 8 0 -1.884002 -1.510365 -0.631980 17 8 0 -0.794242 0.815487 -1.214940 18 1 0 1.877986 -2.614342 0.422580 19 1 0 2.862081 0.144057 -1.959027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956212 1.1017361 0.9364335 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51866 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.07811 -0.28542 -0.14940 0.33855 0.18680 2 1PX -0.00908 0.00762 -0.01282 -0.05068 0.06063 3 1PY -0.04384 0.11363 0.05611 -0.06450 -0.01348 4 1PZ -0.00471 0.01954 -0.00359 0.05452 -0.11475 5 2 C 1S 0.08542 -0.30690 -0.16302 0.07350 0.37936 6 1PX -0.02481 0.03352 -0.03792 -0.08467 0.03943 7 1PY -0.03189 0.05138 0.02829 0.11768 -0.01502 8 1PZ 0.02669 -0.07936 -0.05412 0.10503 0.00063 9 3 C 1S 0.09650 -0.29669 -0.24432 -0.34324 0.25806 10 1PX -0.03865 0.04825 -0.00092 -0.09983 0.08189 11 1PY 0.00443 -0.03582 0.00904 0.13129 0.13768 12 1PZ 0.01847 -0.03497 -0.02841 0.05442 -0.14810 13 4 C 1S 0.12217 -0.26227 -0.25376 -0.26368 -0.35631 14 1PX -0.03360 0.00488 -0.00990 -0.11111 0.06804 15 1PY 0.03012 -0.07159 -0.01763 0.11339 0.12597 16 1PZ -0.01255 0.01807 0.00649 0.07667 -0.13449 17 5 C 1S 0.13624 -0.25187 -0.18783 0.16745 -0.33901 18 1PX 0.00152 -0.06308 -0.05363 -0.03931 -0.04864 19 1PY 0.01139 -0.07122 -0.01111 0.16975 0.05830 20 1PZ -0.05518 0.04923 0.02275 0.03358 0.00313 21 6 C 1S 0.09758 -0.28303 -0.16289 0.39603 -0.11294 22 1PX 0.00428 -0.03994 -0.03122 0.01927 0.03169 23 1PY -0.03264 0.04337 0.03446 0.00730 0.12225 24 1PZ -0.03774 0.08730 0.03375 -0.06431 -0.04833 25 7 H 1S 0.00938 -0.04275 -0.05453 -0.15693 0.07423 26 8 H 1S 0.01825 -0.08181 -0.04334 0.12601 0.07647 27 9 H 1S 0.02078 -0.09668 -0.05225 0.00664 0.17539 28 10 C 1S 0.02797 -0.12917 -0.14403 -0.36939 0.27120 29 1PX -0.01890 0.05784 0.04952 0.08638 -0.05892 30 1PY 0.00559 -0.02882 -0.01940 -0.01333 0.08019 31 1PZ 0.01252 -0.04587 -0.04693 -0.07868 0.02170 32 11 C 1S 0.04184 -0.10380 -0.14570 -0.28324 -0.36015 33 1PX -0.01341 0.01270 0.01485 -0.00357 0.05866 34 1PY 0.02801 -0.06514 -0.07023 -0.08497 -0.10818 35 1PZ -0.00763 0.01554 0.01749 0.04933 -0.00809 36 12 H 1S 0.04515 -0.06915 -0.06749 0.04976 -0.16007 37 13 H 1S 0.02573 -0.08306 -0.04975 0.15432 -0.04954 38 14 H 1S 0.01456 -0.03215 -0.04943 -0.09147 -0.15500 39 15 S 1S 0.61122 0.09361 0.11896 -0.00070 -0.01374 40 1PX 0.10425 -0.14131 0.14546 -0.02207 -0.02980 41 1PY -0.13464 -0.27097 0.30280 -0.02927 -0.03422 42 1PZ -0.12859 -0.01762 -0.14973 0.05178 -0.03988 43 1D 0 -0.03977 -0.02148 0.01107 -0.00167 -0.00921 44 1D+1 -0.02007 0.00939 -0.03638 0.00886 -0.00191 45 1D-1 -0.01505 0.02114 -0.04634 0.00978 0.00683 46 1D+2 -0.05943 -0.04309 0.01944 -0.00414 -0.00796 47 1D-2 0.05842 0.00230 0.02861 -0.00222 0.00452 48 16 O 1S 0.47359 0.42973 -0.33872 0.05217 0.09474 49 1PX 0.07202 0.01598 -0.00635 -0.00252 -0.00487 50 1PY 0.25707 0.15237 -0.07579 0.01190 0.02038 51 1PZ 0.02068 0.02006 -0.03885 0.01027 -0.00907 52 17 O 1S 0.37406 -0.27258 0.59734 -0.10090 0.01970 53 1PX -0.09395 -0.01981 -0.13305 0.02330 0.05902 54 1PY -0.16050 0.01281 -0.12026 0.03726 0.02314 55 1PZ 0.11545 -0.08208 0.09271 0.00979 0.00276 56 18 H 1S 0.01222 -0.03654 -0.05410 -0.13036 -0.11569 57 19 H 1S 0.00801 -0.04389 -0.04804 -0.13013 0.12840 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71659 1 1 C 1S -0.24210 0.32346 -0.10589 0.11447 -0.23692 2 1PX -0.09567 -0.09880 0.06961 0.05357 -0.02413 3 1PY -0.02690 0.08061 0.00925 0.05520 -0.13166 4 1PZ 0.19830 0.16183 -0.17869 -0.08842 0.07240 5 2 C 1S -0.33548 -0.18359 0.25067 0.03586 0.13538 6 1PX 0.05833 -0.05446 0.02305 0.03274 0.13165 7 1PY -0.12474 0.14170 0.12683 0.11894 -0.20570 8 1PZ -0.05985 0.06648 -0.16673 0.07631 -0.11320 9 3 C 1S 0.11452 -0.15042 -0.23555 -0.10150 0.18763 10 1PX 0.15816 0.17225 0.10661 0.04915 -0.04390 11 1PY -0.10560 -0.14109 0.17715 0.00790 0.17909 12 1PZ -0.11520 -0.08496 -0.21660 -0.03608 -0.06275 13 4 C 1S -0.14364 -0.12555 -0.21662 -0.03474 -0.20507 14 1PX -0.04404 0.13563 -0.14335 -0.08779 0.13442 15 1PY 0.15778 -0.24448 -0.14885 -0.02408 -0.07255 16 1PZ -0.02106 0.00191 0.22549 0.04796 -0.10416 17 5 C 1S 0.26470 -0.26042 0.27557 0.04578 -0.13656 18 1PX -0.06612 -0.04449 -0.12066 -0.06010 -0.12140 19 1PY 0.15826 0.10308 -0.05333 -0.10343 0.22555 20 1PZ 0.07081 0.06082 0.16305 -0.06821 0.08526 21 6 C 1S 0.29882 0.26217 -0.04295 -0.15161 0.21143 22 1PX -0.07649 0.01661 -0.08201 0.01039 -0.11089 23 1PY -0.13488 0.25075 -0.19085 -0.00720 -0.01520 24 1PZ 0.09299 -0.02095 0.09139 -0.08071 0.13659 25 7 H 1S 0.16069 0.17270 0.08388 0.07089 -0.19839 26 8 H 1S -0.11856 0.19703 -0.04710 0.08140 -0.18726 27 9 H 1S -0.14883 -0.07831 0.24036 0.01706 0.07500 28 10 C 1S 0.37688 0.25394 0.17509 0.10573 -0.22435 29 1PX -0.01631 0.06089 0.11034 0.06741 -0.15784 30 1PY 0.00807 -0.06978 0.04448 -0.01533 0.12661 31 1PZ 0.01199 -0.02086 -0.14249 -0.05514 0.09108 32 11 C 1S -0.31328 0.32635 0.18665 -0.00419 0.24493 33 1PX 0.01842 0.05535 -0.03911 -0.02798 0.09296 34 1PY -0.03382 -0.06701 -0.13313 -0.01889 -0.20267 35 1PZ 0.00026 -0.01790 0.10701 0.02073 0.00344 36 12 H 1S 0.11423 -0.11201 0.24348 0.04731 -0.06641 37 13 H 1S 0.15837 0.17143 -0.00709 -0.11085 0.18936 38 14 H 1S -0.13800 0.15017 0.18450 0.01920 0.16158 39 15 S 1S 0.04866 -0.00909 -0.07787 0.48623 0.16519 40 1PX 0.00664 -0.04609 -0.00325 0.00178 -0.02102 41 1PY 0.02473 0.02007 -0.01870 0.05948 0.01559 42 1PZ 0.02893 -0.06766 0.04461 0.06962 -0.00787 43 1D 0 0.00809 -0.00215 0.00033 0.00772 0.00094 44 1D+1 0.00058 -0.00781 0.00486 0.00258 -0.00358 45 1D-1 -0.00381 -0.00578 0.00430 -0.00638 0.00474 46 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 47 1D-2 -0.00062 0.00759 -0.00103 -0.00608 0.00178 48 16 O 1S -0.05663 0.04163 0.08317 -0.46896 -0.14913 49 1PX -0.00089 -0.01636 -0.00748 0.04848 0.00604 50 1PY 0.00396 0.00395 -0.03586 0.22331 0.09512 51 1PZ 0.00642 -0.01892 0.01491 0.05223 0.00175 52 17 O 1S -0.05036 0.05066 0.13594 -0.46261 -0.15594 53 1PX -0.06771 -0.08126 0.09726 -0.18372 -0.01985 54 1PY -0.04201 0.00064 0.08557 -0.16078 -0.08157 55 1PZ -0.00739 -0.02128 -0.03068 0.16086 0.04603 56 18 H 1S -0.12192 0.20297 0.08705 -0.00999 0.20651 57 19 H 1S 0.16672 0.11897 0.18436 0.08557 -0.14789 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58672 -0.54654 1 1 C 1S 0.05135 0.05349 -0.17601 0.04422 0.02458 2 1PX -0.00526 -0.04670 -0.10294 -0.22714 -0.02617 3 1PY 0.37516 -0.04619 -0.13169 0.11044 -0.09785 4 1PZ 0.05537 0.27902 0.07110 0.06432 0.05881 5 2 C 1S 0.01777 -0.08543 0.12925 -0.10518 -0.04553 6 1PX 0.14274 0.14210 -0.02166 -0.21244 -0.05815 7 1PY 0.10336 -0.26803 -0.00749 -0.15054 0.01232 8 1PZ -0.22021 0.05103 -0.25306 -0.11512 -0.01717 9 3 C 1S 0.10192 0.05176 -0.19241 0.06081 0.01377 10 1PX 0.10625 0.03502 -0.17838 -0.09593 0.11212 11 1PY -0.05223 0.28940 0.06656 -0.07538 -0.03543 12 1PZ -0.09400 -0.14276 0.02763 -0.15038 -0.02893 13 4 C 1S 0.10776 -0.00390 0.20182 -0.07766 -0.01243 14 1PX 0.01851 -0.20458 -0.02401 -0.15942 0.02573 15 1PY -0.13194 0.01921 -0.13038 0.00021 0.02372 16 1PZ 0.03502 0.23199 0.02454 -0.13322 0.08847 17 5 C 1S 0.02498 -0.03159 -0.19435 0.00670 0.01792 18 1PX -0.08858 0.18949 0.13264 -0.20747 0.09520 19 1PY -0.22095 -0.18532 0.05515 -0.16336 0.04546 20 1PZ 0.17324 -0.10039 -0.16713 -0.14020 0.00420 21 6 C 1S 0.02568 -0.00274 0.16626 -0.06207 0.01405 22 1PX -0.13837 0.17889 -0.07005 -0.10967 0.13510 23 1PY 0.20490 0.20093 0.15801 0.16877 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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 31 32 33 34 35 31 1PZ 1.04501 32 11 C 1S 0.00000 1.12164 33 1PX 0.00000 0.00000 1.09720 34 1PY 0.00000 0.00000 0.00000 1.03471 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.10444 36 12 H 1S 0.00000 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 0.83223 37 13 H 1S 0.00000 0.86339 38 14 H 1S 0.00000 0.00000 0.83898 39 15 S 1S 0.00000 0.00000 0.00000 1.88223 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81778 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 0.79138 42 1PZ 0.00000 0.86870 43 1D 0 0.00000 0.00000 0.06627 44 1D+1 0.00000 0.00000 0.00000 0.02983 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.09132 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 0.12345 47 1D-2 0.00000 0.15907 48 16 O 1S 0.00000 0.00000 1.87499 49 1PX 0.00000 0.00000 0.00000 1.59873 50 1PY 0.00000 0.00000 0.00000 0.00000 1.44906 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 1.68967 52 17 O 1S 0.00000 1.88943 53 1PX 0.00000 0.00000 1.51466 54 1PY 0.00000 0.00000 0.00000 1.55321 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65353 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 0.84105 57 19 H 1S 0.00000 0.84340 Gross orbital populations: 1 1 1 C 1S 1.10375 2 1PX 1.13451 3 1PY 1.08363 4 1PZ 1.01794 5 2 C 1S 1.12765 6 1PX 0.80885 7 1PY 0.95529 8 1PZ 0.98538 9 3 C 1S 1.10025 10 1PX 0.97744 11 1PY 0.96960 12 1PZ 0.97455 13 4 C 1S 1.08380 14 1PX 0.94747 15 1PY 0.95043 16 1PZ 0.94875 17 5 C 1S 1.12057 18 1PX 1.08896 19 1PY 1.02304 20 1PZ 1.11327 21 6 C 1S 1.10802 22 1PX 0.94273 23 1PY 0.97488 24 1PZ 0.98002 25 7 H 1S 0.83887 26 8 H 1S 0.83327 27 9 H 1S 0.85682 28 10 C 1S 1.12366 29 1PX 1.02646 30 1PY 1.12476 31 1PZ 1.04501 32 11 C 1S 1.12164 33 1PX 1.09720 34 1PY 1.03471 35 1PZ 1.10444 36 12 H 1S 0.83223 37 13 H 1S 0.86339 38 14 H 1S 0.83898 39 15 S 1S 1.88223 40 1PX 0.81778 41 1PY 0.79138 42 1PZ 0.86870 43 1D 0 0.06627 44 1D+1 0.02983 45 1D-1 0.09132 46 1D+2 0.12345 47 1D-2 0.15907 48 16 O 1S 1.87499 49 1PX 1.59873 50 1PY 1.44906 51 1PZ 1.68967 52 17 O 1S 1.88943 53 1PX 1.51466 54 1PY 1.55321 55 1PZ 1.65353 56 18 H 1S 0.84105 57 19 H 1S 0.84340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339828 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021849 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930453 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345843 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005651 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 0.838870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833269 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856824 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319888 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357986 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832225 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 0.863392 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838981 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830044 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.612453 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610825 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 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 0.843403 Mulliken charges: 1 1 C -0.339828 2 C 0.122832 3 C -0.021849 4 C 0.069547 5 C -0.345843 6 C -0.005651 7 H 0.161130 8 H 0.166731 9 H 0.143176 10 C -0.319888 11 C -0.357986 12 H 0.167775 13 H 0.136608 14 H 0.161019 15 S 1.169956 16 O -0.612453 17 O -0.610825 18 H 0.158951 19 H 0.156597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173097 2 C 0.266009 3 C -0.021849 4 C 0.069547 5 C -0.178069 6 C 0.130958 10 C -0.002161 11 C -0.038016 15 S 1.169956 16 O -0.612453 17 O -0.610825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6171 Y= 1.0780 Z= 1.4842 Tot= 1.9354 N-N= 3.495599636920D+02 E-N=-6.274534532956D+02 KE=-3.453941105934D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168413 -0.927452 2 O -1.107204 -1.027366 3 O -1.071304 -0.931026 4 O -1.014354 -1.021950 5 O -0.990063 -1.003300 6 O -0.899029 -0.909157 7 O -0.848108 -0.862477 8 O -0.772129 -0.773509 9 O -0.748559 -0.638233 10 O -0.716586 -0.719262 11 O -0.633583 -0.629357 12 O -0.607329 -0.580560 13 O -0.601214 -0.604226 14 O -0.586717 -0.497837 15 O -0.546542 -0.405697 16 O -0.539339 -0.464995 17 O -0.525068 -0.511799 18 O -0.518664 -0.434518 19 O -0.510346 -0.528874 20 O -0.490995 -0.485148 21 O -0.471878 -0.380347 22 O -0.454007 -0.435125 23 O -0.443494 -0.394758 24 O -0.433308 -0.382431 25 O -0.426187 -0.355173 26 O -0.402681 -0.386083 27 O -0.369110 -0.361202 28 O -0.350106 -0.281358 29 O -0.307681 -0.336484 30 V -0.030769 -0.281972 31 V -0.015038 -0.177778 32 V 0.022352 -0.140987 33 V 0.028396 -0.244856 34 V 0.044693 -0.247369 35 V 0.084171 -0.212014 36 V 0.101593 -0.068005 37 V 0.133927 -0.221184 38 V 0.138731 -0.224531 39 V 0.152067 -0.239696 40 V 0.166329 -0.180792 41 V 0.173039 -0.214228 42 V 0.188401 -0.249084 43 V 0.195933 -0.212907 44 V 0.208026 -0.210154 45 V 0.209859 -0.233931 46 V 0.211685 -0.217183 47 V 0.214685 -0.225425 48 V 0.219735 -0.241874 49 V 0.222775 -0.243521 50 V 0.227000 -0.244676 51 V 0.228414 -0.232245 52 V 0.238942 -0.253149 53 V 0.275049 -0.067958 54 V 0.285031 -0.126675 55 V 0.290432 -0.107169 56 V 0.297717 -0.108782 57 V 0.326594 -0.045366 Total kinetic energy from orbitals=-3.453941105934D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|KSG115|19-Dec-20 17|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.4435102841,-2.0531654014,0.59 39842821|C,-0.952504041,-1.3887065144,-0.5193744634|C,-1.4677869152,-0 .0007746283,-0.3731640952|C,-0.823304127,0.803391056,0.6987740336|C,0. 2224915172,0.0996815437,1.4732156243|C,0.1685752338,-1.2805216964,1.60 21887905|H,-2.8729084363,1.4434643127,-1.081236053|H,-0.3803514479,-3. 1355155588,0.6171431534|H,-1.2450070276,-1.9379904623,-1.4163516172|C, -2.4535978055,0.4496942437,-1.1610745456|C,-1.1628103513,2.0714950377, 0.974354793|H,0.7736040087,0.7010900943,2.1968511661|H,0.6984718843,-1 .7817528905,2.4127448143|H,-0.6924152945,2.6557303451,1.7514489398|S,1 .5719534199,0.1243640806,-0.4208261965|O,1.8363679766,1.5123981134,-0. 6152797311|O,0.7461634166,-0.8132457864,-1.1982394941|H,-1.9254084375, 2.6170947683,0.4392802605|H,-2.9100314389,-0.1411163569,-1.9423267715| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=4.915e-009|RMSF= 1.284e-005|Dipole=-0.2428806,-0.4240593,0.5839149|PG=C01 [X(C8H8O2S1)] ||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 22:52:38 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo internal ex3 pm6 opt tstate.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4435102841,-2.0531654014,0.5939842821 C,0,-0.952504041,-1.3887065144,-0.5193744634 C,0,-1.4677869152,-0.0007746283,-0.3731640952 C,0,-0.823304127,0.803391056,0.6987740336 C,0,0.2224915172,0.0996815437,1.4732156243 C,0,0.1685752338,-1.2805216964,1.6021887905 H,0,-2.8729084363,1.4434643127,-1.081236053 H,0,-0.3803514479,-3.1355155588,0.6171431534 H,0,-1.2450070276,-1.9379904623,-1.4163516172 C,0,-2.4535978055,0.4496942437,-1.1610745456 C,0,-1.1628103513,2.0714950377,0.974354793 H,0,0.7736040087,0.7010900943,2.1968511661 H,0,0.6984718843,-1.7817528905,2.4127448143 H,0,-0.6924152945,2.6557303451,1.7514489398 S,0,1.5719534199,0.1243640806,-0.4208261965 O,0,1.8363679766,1.5123981134,-0.6152797311 O,0,0.7461634166,-0.8132457864,-1.1982394941 H,0,-1.9254084375,2.6170947683,0.4392802605 H,0,-2.9100314389,-0.1411163569,-1.9423267715 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9177 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9544 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.962 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4221 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5417 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9726 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.8786 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.216 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 93.5339 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.5927 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1676 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7077 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.1207 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2462 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.3442 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4031 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6329 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2517 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.442 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.708 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3791 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.5006 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4153 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.5076 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 113.077 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.2968 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.6918 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.6981 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 120.0839 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.4822 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.1035 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 66.963 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 158.8024 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.612 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -103.7525 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2778 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -171.3911 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 172.0455 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.6234 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.3565 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -149.9426 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -167.5794 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 13.1215 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -69.4414 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 111.2595 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -64.1916 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 56.0049 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) 173.8094 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.7635 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.8478 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 178.5085 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.5758 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 178.8831 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -1.2381 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.3506 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.5282 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.2773 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.213 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 151.8265 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -6.6832 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.8361 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,18) -0.4298 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 1.1343 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,18) -179.4595 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.1672 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -159.2475 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.2344 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.6491 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) -105.7108 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443510 -2.053165 0.593984 2 6 0 -0.952504 -1.388707 -0.519374 3 6 0 -1.467787 -0.000775 -0.373164 4 6 0 -0.823304 0.803391 0.698774 5 6 0 0.222492 0.099682 1.473216 6 6 0 0.168575 -1.280522 1.602189 7 1 0 -2.872908 1.443464 -1.081236 8 1 0 -0.380351 -3.135516 0.617143 9 1 0 -1.245007 -1.937990 -1.416352 10 6 0 -2.453598 0.449694 -1.161075 11 6 0 -1.162810 2.071495 0.974355 12 1 0 0.773604 0.701090 2.196851 13 1 0 0.698472 -1.781753 2.412745 14 1 0 -0.692415 2.655730 1.751449 15 16 0 1.571953 0.124364 -0.420826 16 8 0 1.836368 1.512398 -0.615280 17 8 0 0.746163 -0.813246 -1.198239 18 1 0 -1.925408 2.617095 0.439280 19 1 0 -2.910031 -0.141116 -1.942327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392892 0.000000 3 C 2.489343 1.487699 0.000000 4 C 2.883598 2.511149 1.486974 0.000000 5 C 2.418958 2.750696 2.505245 1.479410 0.000000 6 C 1.410001 2.401989 2.866610 2.478442 1.387264 7 H 4.575452 3.467684 2.135781 2.789087 4.232313 8 H 1.084439 2.161105 3.462633 3.964575 3.400409 9 H 2.167282 1.091714 2.211487 3.488089 3.828219 10 C 3.658550 2.458613 1.339981 2.498399 3.771399 11 C 4.204152 3.774712 2.490606 1.341379 2.460888 12 H 3.411227 3.837262 3.481584 2.191989 1.090443 13 H 2.164643 3.387850 3.952954 3.454919 2.156170 14 H 4.855448 4.645617 3.488868 2.134577 2.729076 15 S 3.135852 2.944823 3.042688 2.729806 2.325737 16 O 4.401523 4.025346 3.642218 3.050129 2.993690 17 O 2.482900 1.917677 2.498487 2.945404 2.871296 18 H 4.902172 4.232258 2.778979 2.138105 3.466968 19 H 4.021509 2.722717 2.135892 3.495989 4.640756 6 7 8 9 10 6 C 0.000000 7 H 4.885846 0.000000 8 H 2.170861 5.483100 0.000000 9 H 3.397362 3.767838 2.513324 0.000000 10 C 4.183905 1.081561 4.507121 2.688289 0.000000 11 C 3.660981 2.746691 5.277575 4.668855 2.975975 12 H 2.155567 4.959237 4.306580 4.908642 4.664086 13 H 1.090424 5.946821 2.494137 4.296917 5.261852 14 H 4.032079 3.774685 5.909532 5.607369 4.056002 15 S 2.834742 4.683264 3.938996 3.630378 4.105955 16 O 3.936890 4.732774 5.294886 4.694866 4.453205 17 O 2.897301 4.266628 3.155564 2.297256 3.440185 18 H 4.574772 2.141760 5.959141 4.965392 2.745495 19 H 4.831113 1.803816 4.681516 2.505536 1.080622 11 12 13 14 15 11 C 0.000000 12 H 2.668746 0.000000 13 H 4.514516 2.493344 0.000000 14 H 1.080036 2.483589 4.697141 0.000000 15 S 3.635489 2.796821 3.524965 4.031620 0.000000 16 O 3.440145 3.113803 4.616836 3.647377 1.426312 17 O 4.084859 3.717608 3.738915 4.775350 1.471534 18 H 1.079602 3.747639 5.489005 1.800986 4.380072 19 H 4.056533 5.604576 5.888942 5.136551 4.740636 16 17 18 19 16 O 0.000000 17 O 2.633820 0.000000 18 H 4.059977 4.646074 0.000000 19 H 5.198410 3.791198 3.774820 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395194 2.055634 0.577284 2 6 0 0.904315 1.391273 -0.536075 3 6 0 1.419863 0.003440 -0.389864 4 6 0 0.775534 -0.800849 0.682074 5 6 0 -0.270396 -0.097340 1.456516 6 6 0 -0.216744 1.282874 1.585489 7 1 0 2.825261 -1.440530 -1.097936 8 1 0 0.331828 3.137972 0.600443 9 1 0 1.196713 1.940613 -1.433052 10 6 0 2.405760 -0.446841 -1.177775 11 6 0 1.115283 -2.068888 0.957655 12 1 0 -0.821393 -0.698854 2.180151 13 1 0 -0.746736 1.784003 2.396045 14 1 0 0.645000 -2.653214 1.734749 15 16 0 -1.619853 -0.122281 -0.437526 16 8 0 -1.884002 -1.510365 -0.631980 17 8 0 -0.794242 0.815487 -1.214940 18 1 0 1.877986 -2.614342 0.422580 19 1 0 2.862081 0.144057 -1.959027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956212 1.1017361 0.9364335 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.746808386806 3.884585960917 1.090909033723 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.708907442495 2.629124714008 -1.013034082944 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 2.683152816199 0.006499933307 -0.736736529204 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 1.465547659115 -1.513385993752 1.288932965632 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 -0.510974125727 -0.183945924025 2.752415477903 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 -0.409586201512 2.424279655959 2.996139440551 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 5.338969865073 -2.722207991635 -2.074798611914 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 0.627064106257 5.929908462514 1.134672958006 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 2.261459348226 3.667226695158 -2.708075251084 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 4.546228273928 -0.844406379807 -2.225671497802 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 2.107579980094 -3.909632417359 1.809705128361 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 -1.552208313750 -1.320642641088 4.119888471899 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 -1.411126977442 3.371277713267 4.527868340900 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.218873425059 -5.013847220880 3.278200245217 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 -3.061078576722 -0.231077125720 -0.826804847576 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 -3.560247749946 -2.854176875538 -1.194268773524 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 -1.500900696936 1.541047316926 -2.295903072104 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 3.548878775827 -4.940390710686 0.798560801326 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 5.408549184959 0.272228878275 -3.702024245418 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5599636920 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: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\extra exo\ksg115 exo internal ex3 pm6 opt tstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953539946141E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.70D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.77D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.27D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53934 -0.52507 -0.51866 -0.51035 -0.49100 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01504 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17304 0.18840 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.07811 -0.28542 -0.14940 0.33855 0.18680 2 1PX -0.00908 0.00762 -0.01282 -0.05068 0.06063 3 1PY -0.04384 0.11363 0.05611 -0.06450 -0.01348 4 1PZ -0.00471 0.01954 -0.00359 0.05452 -0.11475 5 2 C 1S 0.08542 -0.30690 -0.16302 0.07350 0.37936 6 1PX -0.02481 0.03352 -0.03792 -0.08467 0.03943 7 1PY -0.03189 0.05138 0.02829 0.11768 -0.01502 8 1PZ 0.02669 -0.07936 -0.05412 0.10503 0.00063 9 3 C 1S 0.09650 -0.29669 -0.24432 -0.34324 0.25806 10 1PX -0.03865 0.04825 -0.00092 -0.09983 0.08189 11 1PY 0.00443 -0.03582 0.00904 0.13129 0.13768 12 1PZ 0.01847 -0.03497 -0.02841 0.05442 -0.14810 13 4 C 1S 0.12217 -0.26227 -0.25376 -0.26368 -0.35631 14 1PX -0.03360 0.00488 -0.00990 -0.11111 0.06804 15 1PY 0.03012 -0.07159 -0.01763 0.11339 0.12597 16 1PZ -0.01255 0.01807 0.00649 0.07667 -0.13449 17 5 C 1S 0.13624 -0.25187 -0.18783 0.16745 -0.33901 18 1PX 0.00152 -0.06308 -0.05363 -0.03931 -0.04864 19 1PY 0.01139 -0.07122 -0.01111 0.16975 0.05830 20 1PZ -0.05518 0.04923 0.02275 0.03358 0.00313 21 6 C 1S 0.09758 -0.28303 -0.16289 0.39603 -0.11294 22 1PX 0.00428 -0.03994 -0.03122 0.01927 0.03169 23 1PY -0.03264 0.04337 0.03446 0.00730 0.12225 24 1PZ -0.03774 0.08730 0.03375 -0.06431 -0.04833 25 7 H 1S 0.00938 -0.04275 -0.05453 -0.15693 0.07423 26 8 H 1S 0.01825 -0.08181 -0.04334 0.12601 0.07647 27 9 H 1S 0.02078 -0.09668 -0.05225 0.00664 0.17539 28 10 C 1S 0.02797 -0.12917 -0.14403 -0.36939 0.27120 29 1PX -0.01890 0.05784 0.04952 0.08638 -0.05892 30 1PY 0.00559 -0.02882 -0.01940 -0.01333 0.08019 31 1PZ 0.01252 -0.04587 -0.04693 -0.07868 0.02170 32 11 C 1S 0.04184 -0.10380 -0.14570 -0.28324 -0.36015 33 1PX -0.01341 0.01270 0.01485 -0.00357 0.05866 34 1PY 0.02801 -0.06514 -0.07023 -0.08497 -0.10818 35 1PZ -0.00763 0.01554 0.01749 0.04933 -0.00809 36 12 H 1S 0.04515 -0.06915 -0.06749 0.04976 -0.16007 37 13 H 1S 0.02573 -0.08306 -0.04975 0.15432 -0.04954 38 14 H 1S 0.01456 -0.03215 -0.04943 -0.09147 -0.15500 39 15 S 1S 0.61122 0.09361 0.11896 -0.00070 -0.01374 40 1PX 0.10425 -0.14131 0.14546 -0.02207 -0.02980 41 1PY -0.13464 -0.27097 0.30280 -0.02927 -0.03422 42 1PZ -0.12859 -0.01762 -0.14973 0.05178 -0.03988 43 1D 0 -0.03977 -0.02148 0.01107 -0.00167 -0.00921 44 1D+1 -0.02007 0.00939 -0.03638 0.00886 -0.00191 45 1D-1 -0.01505 0.02114 -0.04634 0.00978 0.00683 46 1D+2 -0.05943 -0.04309 0.01944 -0.00414 -0.00796 47 1D-2 0.05842 0.00230 0.02861 -0.00222 0.00452 48 16 O 1S 0.47359 0.42973 -0.33872 0.05217 0.09474 49 1PX 0.07202 0.01598 -0.00635 -0.00252 -0.00487 50 1PY 0.25707 0.15237 -0.07579 0.01190 0.02038 51 1PZ 0.02068 0.02006 -0.03885 0.01027 -0.00907 52 17 O 1S 0.37406 -0.27258 0.59734 -0.10090 0.01970 53 1PX -0.09395 -0.01981 -0.13305 0.02330 0.05902 54 1PY -0.16050 0.01281 -0.12026 0.03726 0.02314 55 1PZ 0.11545 -0.08208 0.09271 0.00979 0.00276 56 18 H 1S 0.01222 -0.03654 -0.05410 -0.13036 -0.11569 57 19 H 1S 0.00801 -0.04389 -0.04804 -0.13013 0.12840 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84811 -0.77213 -0.74856 -0.71659 1 1 C 1S -0.24210 0.32346 -0.10589 0.11447 -0.23692 2 1PX -0.09567 -0.09880 0.06961 0.05357 -0.02413 3 1PY -0.02690 0.08061 0.00925 0.05520 -0.13166 4 1PZ 0.19830 0.16183 -0.17869 -0.08842 0.07240 5 2 C 1S -0.33548 -0.18359 0.25067 0.03586 0.13538 6 1PX 0.05833 -0.05446 0.02305 0.03274 0.13165 7 1PY -0.12474 0.14170 0.12683 0.11894 -0.20570 8 1PZ -0.05985 0.06648 -0.16673 0.07631 -0.11320 9 3 C 1S 0.11452 -0.15042 -0.23555 -0.10150 0.18763 10 1PX 0.15816 0.17225 0.10661 0.04915 -0.04390 11 1PY -0.10560 -0.14109 0.17715 0.00790 0.17909 12 1PZ -0.11520 -0.08496 -0.21660 -0.03608 -0.06275 13 4 C 1S -0.14364 -0.12555 -0.21662 -0.03474 -0.20507 14 1PX -0.04404 0.13563 -0.14335 -0.08779 0.13442 15 1PY 0.15778 -0.24448 -0.14885 -0.02408 -0.07255 16 1PZ -0.02106 0.00191 0.22549 0.04796 -0.10416 17 5 C 1S 0.26470 -0.26042 0.27557 0.04578 -0.13656 18 1PX -0.06612 -0.04449 -0.12066 -0.06010 -0.12140 19 1PY 0.15826 0.10308 -0.05333 -0.10343 0.22555 20 1PZ 0.07081 0.06082 0.16305 -0.06821 0.08526 21 6 C 1S 0.29882 0.26217 -0.04295 -0.15161 0.21143 22 1PX -0.07649 0.01661 -0.08201 0.01039 -0.11089 23 1PY -0.13488 0.25075 -0.19085 -0.00720 -0.01520 24 1PZ 0.09299 -0.02095 0.09139 -0.08071 0.13659 25 7 H 1S 0.16069 0.17270 0.08388 0.07089 -0.19839 26 8 H 1S -0.11856 0.19703 -0.04710 0.08140 -0.18726 27 9 H 1S -0.14883 -0.07831 0.24036 0.01706 0.07500 28 10 C 1S 0.37688 0.25394 0.17509 0.10573 -0.22435 29 1PX -0.01631 0.06089 0.11034 0.06741 -0.15784 30 1PY 0.00807 -0.06978 0.04448 -0.01533 0.12661 31 1PZ 0.01199 -0.02086 -0.14249 -0.05514 0.09108 32 11 C 1S -0.31328 0.32635 0.18665 -0.00419 0.24493 33 1PX 0.01842 0.05535 -0.03911 -0.02798 0.09296 34 1PY -0.03382 -0.06701 -0.13313 -0.01889 -0.20267 35 1PZ 0.00026 -0.01790 0.10701 0.02073 0.00344 36 12 H 1S 0.11423 -0.11201 0.24348 0.04731 -0.06641 37 13 H 1S 0.15837 0.17143 -0.00709 -0.11085 0.18936 38 14 H 1S -0.13800 0.15017 0.18450 0.01920 0.16158 39 15 S 1S 0.04866 -0.00909 -0.07787 0.48623 0.16519 40 1PX 0.00664 -0.04609 -0.00325 0.00178 -0.02102 41 1PY 0.02473 0.02007 -0.01870 0.05948 0.01559 42 1PZ 0.02893 -0.06766 0.04461 0.06962 -0.00787 43 1D 0 0.00809 -0.00215 0.00033 0.00772 0.00094 44 1D+1 0.00058 -0.00781 0.00486 0.00258 -0.00358 45 1D-1 -0.00381 -0.00578 0.00430 -0.00638 0.00474 46 1D+2 0.00293 -0.01171 -0.00242 0.00998 0.00393 47 1D-2 -0.00062 0.00759 -0.00103 -0.00608 0.00178 48 16 O 1S -0.05663 0.04163 0.08317 -0.46896 -0.14913 49 1PX -0.00089 -0.01636 -0.00748 0.04848 0.00604 50 1PY 0.00396 0.00395 -0.03586 0.22331 0.09512 51 1PZ 0.00642 -0.01892 0.01491 0.05223 0.00175 52 17 O 1S -0.05036 0.05066 0.13594 -0.46261 -0.15594 53 1PX -0.06771 -0.08126 0.09726 -0.18372 -0.01985 54 1PY -0.04201 0.00064 0.08557 -0.16078 -0.08157 55 1PZ -0.00739 -0.02128 -0.03068 0.16086 0.04603 56 18 H 1S -0.12192 0.20297 0.08705 -0.00999 0.20651 57 19 H 1S 0.16672 0.11897 0.18436 0.08557 -0.14789 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60733 -0.60121 -0.58672 -0.54654 1 1 C 1S 0.05135 0.05349 -0.17601 0.04422 0.02458 2 1PX -0.00526 -0.04670 -0.10294 -0.22714 -0.02617 3 1PY 0.37516 -0.04619 -0.13169 0.11044 -0.09785 4 1PZ 0.05537 0.27902 0.07110 0.06432 0.05881 5 2 C 1S 0.01777 -0.08543 0.12925 -0.10518 -0.04553 6 1PX 0.14274 0.14210 -0.02166 -0.21244 -0.05815 7 1PY 0.10336 -0.26803 -0.00749 -0.15054 0.01232 8 1PZ -0.22021 0.05103 -0.25306 -0.11512 -0.01717 9 3 C 1S 0.10192 0.05176 -0.19241 0.06081 0.01377 10 1PX 0.10625 0.03502 -0.17838 -0.09593 0.11212 11 1PY -0.05223 0.28940 0.06656 -0.07538 -0.03543 12 1PZ -0.09400 -0.14276 0.02763 -0.15038 -0.02893 13 4 C 1S 0.10776 -0.00390 0.20182 -0.07766 -0.01243 14 1PX 0.01851 -0.20458 -0.02401 -0.15942 0.02573 15 1PY -0.13194 0.01921 -0.13038 0.00021 0.02372 16 1PZ 0.03502 0.23199 0.02454 -0.13322 0.08847 17 5 C 1S 0.02498 -0.03159 -0.19435 0.00670 0.01792 18 1PX -0.08858 0.18949 0.13264 -0.20747 0.09520 19 1PY -0.22095 -0.18532 0.05515 -0.16336 0.04546 20 1PZ 0.17324 -0.10039 -0.16713 -0.14020 0.00420 21 6 C 1S 0.02568 -0.00274 0.16626 -0.06207 0.01405 22 1PX -0.13837 0.17889 -0.07005 -0.10967 0.13510 23 1PY 0.20490 0.20093 0.15801 0.16877 -0.05285 24 1PZ 0.27300 -0.11691 0.09385 -0.12461 -0.11959 25 7 H 1S -0.17567 -0.20027 0.09359 -0.02908 -0.04087 26 8 H 1S 0.26500 0.00279 -0.17096 0.10627 -0.05239 27 9 H 1S 0.18596 -0.13238 0.20925 -0.07826 -0.01426 28 10 C 1S -0.08614 0.02137 0.04888 -0.00331 0.00372 29 1PX -0.19247 -0.01483 0.23068 -0.13403 -0.07499 30 1PY 0.13868 0.32315 -0.04146 -0.01128 0.03683 31 1PZ 0.12254 -0.13223 -0.27545 0.00280 0.09417 32 11 C 1S -0.09740 0.04191 -0.04109 0.01146 0.00164 33 1PX -0.11122 -0.20702 -0.09410 -0.05522 -0.00453 34 1PY 0.23961 -0.05015 0.27962 -0.16004 0.00230 35 1PZ -0.00739 0.25399 -0.07183 -0.00959 0.07403 36 12 H 1S 0.18973 -0.04808 -0.23818 0.07850 -0.03625 37 13 H 1S 0.25634 -0.05650 0.20645 -0.00566 -0.12394 38 14 H 1S -0.10083 0.21092 -0.13448 0.07784 0.03599 39 15 S 1S 0.03186 -0.05678 0.05919 0.02811 0.06492 40 1PX -0.06205 0.02474 0.03835 0.21748 -0.34980 41 1PY -0.01929 0.00619 -0.07842 -0.12505 -0.19327 42 1PZ -0.06156 -0.10195 0.04251 0.35098 0.04441 43 1D 0 0.01043 0.01006 -0.01309 -0.02745 -0.01872 44 1D+1 -0.00406 -0.01061 0.00633 0.01266 0.03870 45 1D-1 -0.00605 -0.00951 0.02105 0.01383 0.03300 46 1D+2 -0.00446 0.00744 0.00373 0.00857 -0.04228 47 1D-2 -0.00694 -0.00214 -0.00775 -0.01598 0.00763 48 16 O 1S -0.06902 0.03818 -0.11008 -0.05868 -0.29029 49 1PX -0.01211 0.00789 0.06286 0.18276 -0.17732 50 1PY 0.06421 -0.05239 0.11259 0.00570 0.49730 51 1PZ -0.01496 -0.06064 0.03373 0.25408 0.10874 52 17 O 1S 0.02524 -0.02452 -0.01036 0.07329 0.25962 53 1PX -0.06855 -0.07708 0.18726 0.42656 0.11836 54 1PY -0.01293 -0.11994 0.01722 0.09788 0.35946 55 1PZ -0.11542 -0.05202 0.02298 0.17440 -0.32359 56 18 H 1S -0.18189 -0.14750 -0.13373 0.03758 -0.02835 57 19 H 1S -0.10102 0.17816 0.21317 -0.04770 -0.05550 16 17 18 19 20 O O O O O Eigenvalues -- -0.53934 -0.52507 -0.51866 -0.51035 -0.49100 1 1 C 1S -0.00798 0.01975 0.05439 0.06016 0.00988 2 1PX -0.07391 0.08717 0.06311 -0.00192 -0.15046 3 1PY -0.23086 -0.14902 -0.26743 0.15224 -0.17526 4 1PZ -0.07603 -0.08069 -0.05543 0.03496 0.33399 5 2 C 1S -0.00236 0.05706 0.02045 -0.08678 0.06668 6 1PX -0.08819 -0.06107 -0.09750 0.02724 0.13667 7 1PY 0.07370 -0.24040 0.01350 -0.07868 -0.08489 8 1PZ 0.05955 0.35194 0.18139 0.02267 -0.23618 9 3 C 1S -0.02945 0.06384 -0.03988 -0.01767 -0.04791 10 1PX 0.20836 -0.15384 0.11838 -0.05730 -0.02198 11 1PY -0.04345 0.19285 -0.03224 0.09028 0.09060 12 1PZ -0.15747 0.16775 -0.14637 0.00041 -0.09794 13 4 C 1S 0.00138 -0.01618 -0.07046 0.02137 -0.04280 14 1PX 0.06586 0.09345 0.05926 0.11367 -0.08127 15 1PY -0.30202 -0.04431 -0.28471 -0.09311 -0.06071 16 1PZ 0.07364 -0.05230 0.04331 -0.08594 0.04565 17 5 C 1S -0.05822 -0.05736 -0.01953 0.07287 0.08065 18 1PX -0.11950 -0.20916 -0.10579 -0.10235 -0.06881 19 1PY 0.08159 -0.28568 0.00248 0.11474 -0.26492 20 1PZ -0.02410 0.24700 0.18103 0.05569 0.03941 21 6 C 1S 0.02837 -0.05014 0.02266 -0.04488 0.00273 22 1PX -0.03666 -0.09595 0.08088 0.02835 0.19229 23 1PY -0.04075 0.23742 -0.03085 -0.16056 0.22096 24 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0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.79138 42 1PZ 0.00000 0.86870 43 1D 0 0.00000 0.00000 0.06627 44 1D+1 0.00000 0.00000 0.00000 0.02983 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.09132 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 0.12345 47 1D-2 0.00000 0.15907 48 16 O 1S 0.00000 0.00000 1.87499 49 1PX 0.00000 0.00000 0.00000 1.59873 50 1PY 0.00000 0.00000 0.00000 0.00000 1.44906 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 1.68967 52 17 O 1S 0.00000 1.88943 53 1PX 0.00000 0.00000 1.51466 54 1PY 0.00000 0.00000 0.00000 1.55321 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65353 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 0.84105 57 19 H 1S 0.00000 0.84340 Gross orbital populations: 1 1 1 C 1S 1.10375 2 1PX 1.13451 3 1PY 1.08363 4 1PZ 1.01794 5 2 C 1S 1.12765 6 1PX 0.80885 7 1PY 0.95529 8 1PZ 0.98538 9 3 C 1S 1.10025 10 1PX 0.97744 11 1PY 0.96960 12 1PZ 0.97455 13 4 C 1S 1.08380 14 1PX 0.94747 15 1PY 0.95043 16 1PZ 0.94875 17 5 C 1S 1.12057 18 1PX 1.08896 19 1PY 1.02304 20 1PZ 1.11327 21 6 C 1S 1.10802 22 1PX 0.94273 23 1PY 0.97488 24 1PZ 0.98002 25 7 H 1S 0.83887 26 8 H 1S 0.83327 27 9 H 1S 0.85682 28 10 C 1S 1.12366 29 1PX 1.02646 30 1PY 1.12476 31 1PZ 1.04501 32 11 C 1S 1.12164 33 1PX 1.09720 34 1PY 1.03471 35 1PZ 1.10444 36 12 H 1S 0.83223 37 13 H 1S 0.86339 38 14 H 1S 0.83898 39 15 S 1S 1.88223 40 1PX 0.81778 41 1PY 0.79138 42 1PZ 0.86870 43 1D 0 0.06627 44 1D+1 0.02983 45 1D-1 0.09132 46 1D+2 0.12345 47 1D-2 0.15907 48 16 O 1S 1.87499 49 1PX 1.59873 50 1PY 1.44906 51 1PZ 1.68967 52 17 O 1S 1.88943 53 1PX 1.51466 54 1PY 1.55321 55 1PZ 1.65353 56 18 H 1S 0.84105 57 19 H 1S 0.84340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.339828 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021849 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930453 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.345843 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.005651 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 0.838870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833269 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856824 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319888 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357986 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832225 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 0.863392 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838981 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830044 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.612453 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610825 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 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 0.843403 Mulliken charges: 1 1 C -0.339828 2 C 0.122832 3 C -0.021849 4 C 0.069547 5 C -0.345843 6 C -0.005651 7 H 0.161130 8 H 0.166731 9 H 0.143176 10 C -0.319888 11 C -0.357986 12 H 0.167775 13 H 0.136608 14 H 0.161019 15 S 1.169956 16 O -0.612453 17 O -0.610825 18 H 0.158951 19 H 0.156597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173097 2 C 0.266009 3 C -0.021849 4 C 0.069547 5 C -0.178069 6 C 0.130958 10 C -0.002161 11 C -0.038016 15 S 1.169956 16 O -0.612453 17 O -0.610825 APT charges: 1 1 C -0.749299 2 C 0.317604 3 C -0.021234 4 C 0.124522 5 C -0.604961 6 C 0.316124 7 H 0.162706 8 H 0.217140 9 H 0.142602 10 C -0.384249 11 C -0.441837 12 H 0.180120 13 H 0.156113 14 H 0.213614 15 S 1.197316 16 O -0.678128 17 O -0.518500 18 H 0.158399 19 H 0.211951 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532158 2 C 0.460205 3 C -0.021234 4 C 0.124522 5 C -0.424841 6 C 0.472237 10 C -0.009591 11 C -0.069824 15 S 1.197316 16 O -0.678128 17 O -0.518500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6171 Y= 1.0780 Z= 1.4842 Tot= 1.9354 N-N= 3.495599636920D+02 E-N=-6.274534532932D+02 KE=-3.453941105964D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168413 -0.927452 2 O -1.107204 -1.027366 3 O -1.071304 -0.931026 4 O -1.014354 -1.021950 5 O -0.990063 -1.003300 6 O -0.899029 -0.909157 7 O -0.848108 -0.862477 8 O -0.772129 -0.773509 9 O -0.748559 -0.638233 10 O -0.716586 -0.719262 11 O -0.633583 -0.629357 12 O -0.607329 -0.580560 13 O -0.601214 -0.604226 14 O -0.586717 -0.497837 15 O -0.546542 -0.405697 16 O -0.539339 -0.464995 17 O -0.525068 -0.511799 18 O -0.518664 -0.434518 19 O -0.510346 -0.528874 20 O -0.490995 -0.485148 21 O -0.471878 -0.380347 22 O -0.454007 -0.435125 23 O -0.443494 -0.394758 24 O -0.433308 -0.382431 25 O -0.426187 -0.355173 26 O -0.402681 -0.386083 27 O -0.369110 -0.361202 28 O -0.350106 -0.281358 29 O -0.307681 -0.336484 30 V -0.030769 -0.281972 31 V -0.015038 -0.177778 32 V 0.022352 -0.140987 33 V 0.028396 -0.244856 34 V 0.044693 -0.247369 35 V 0.084171 -0.212014 36 V 0.101593 -0.068005 37 V 0.133927 -0.221184 38 V 0.138731 -0.224531 39 V 0.152067 -0.239696 40 V 0.166329 -0.180792 41 V 0.173039 -0.214228 42 V 0.188401 -0.249084 43 V 0.195933 -0.212907 44 V 0.208026 -0.210154 45 V 0.209859 -0.233931 46 V 0.211685 -0.217183 47 V 0.214685 -0.225425 48 V 0.219735 -0.241874 49 V 0.222775 -0.243521 50 V 0.227000 -0.244676 51 V 0.228414 -0.232245 52 V 0.238942 -0.253149 53 V 0.275049 -0.067958 54 V 0.285031 -0.126675 55 V 0.290432 -0.107169 56 V 0.297717 -0.108782 57 V 0.326594 -0.045366 Total kinetic energy from orbitals=-3.453941105964D+01 Exact polarizability: 93.887 11.234 130.072 -19.076 -6.220 92.183 Approx polarizability: 69.786 17.947 123.279 -17.778 -5.507 75.208 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 --- -483.1429 -1.8385 -1.5131 -0.0993 0.0311 0.3425 Low frequencies --- 1.2914 53.3869 97.6216 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9117229 14.0312286 46.6246867 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 -- -483.1429 53.3869 97.6215 Red. masses -- 9.3152 4.0855 6.4747 Frc consts -- 1.2811 0.0069 0.0364 IR Inten -- 36.8621 0.2392 1.9969 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.07 -0.02 0.01 -0.07 -0.05 -0.06 0.03 2 6 0.45 0.19 0.25 -0.02 0.00 -0.06 0.02 -0.01 0.03 3 6 0.02 0.04 0.02 0.07 0.04 0.02 0.06 0.00 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 -0.07 0.11 -0.02 0.01 5 6 0.24 0.05 0.29 0.05 0.01 -0.01 -0.02 -0.11 -0.07 6 6 -0.02 -0.07 0.05 0.04 0.01 -0.03 -0.07 -0.11 -0.02 7 1 -0.11 -0.06 -0.09 0.35 0.19 0.28 0.10 0.06 -0.04 8 1 -0.28 0.01 -0.07 -0.07 0.01 -0.10 -0.07 -0.07 0.07 9 1 0.31 0.08 0.14 -0.06 -0.03 -0.08 0.03 0.03 0.06 10 6 -0.02 -0.02 -0.01 0.25 0.14 0.19 0.07 0.05 -0.02 11 6 -0.01 0.00 -0.02 -0.15 -0.08 -0.21 0.32 0.06 0.14 12 1 0.11 -0.02 0.13 0.08 0.02 0.03 -0.04 -0.16 -0.13 13 1 -0.22 0.06 -0.16 0.07 0.02 -0.01 -0.13 -0.16 -0.03 14 1 0.01 0.01 0.00 -0.21 -0.11 -0.28 0.38 0.05 0.17 15 16 -0.07 -0.02 -0.13 -0.02 -0.01 0.04 -0.03 0.06 -0.05 16 8 -0.04 -0.01 0.01 -0.13 0.00 0.14 -0.41 0.12 0.07 17 8 -0.36 -0.13 -0.14 0.00 -0.09 -0.02 0.10 -0.09 -0.08 18 1 -0.05 -0.01 -0.06 -0.21 -0.10 -0.28 0.45 0.15 0.24 19 1 0.03 -0.01 0.03 0.32 0.17 0.25 0.04 0.07 -0.01 4 5 6 A A A Frequencies -- 146.7048 181.3156 222.2628 Red. masses -- 6.8127 10.3136 5.5515 Frc consts -- 0.0864 0.1998 0.1616 IR Inten -- 5.2250 0.3190 14.8974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.10 0.03 0.12 0.01 -0.22 -0.05 -0.09 2 6 0.04 0.09 0.12 -0.04 0.06 0.00 -0.22 -0.10 -0.07 3 6 -0.01 0.07 0.03 -0.01 0.07 0.04 -0.08 -0.05 0.04 4 6 -0.04 0.04 -0.01 0.02 0.10 0.08 0.06 -0.05 0.12 5 6 -0.06 0.01 0.00 0.11 0.14 0.15 0.22 -0.03 0.28 6 6 -0.12 0.01 0.04 0.12 0.16 0.09 0.03 -0.02 0.09 7 1 -0.32 -0.06 -0.32 -0.13 0.02 -0.09 0.07 0.06 0.13 8 1 -0.10 0.04 0.13 0.04 0.12 -0.03 -0.38 -0.06 -0.21 9 1 0.12 0.16 0.19 -0.07 0.04 -0.02 -0.19 -0.12 -0.08 10 6 -0.20 0.00 -0.17 -0.11 0.03 -0.06 -0.06 0.00 0.04 11 6 -0.14 -0.02 -0.13 -0.12 0.04 -0.03 0.03 -0.10 -0.01 12 1 -0.07 -0.03 -0.04 0.18 0.20 0.24 0.30 -0.02 0.34 13 1 -0.18 -0.04 0.03 0.20 0.18 0.12 0.07 0.00 0.10 14 1 -0.21 -0.07 -0.21 -0.11 0.05 -0.02 0.15 -0.11 0.04 15 16 0.14 -0.01 -0.08 0.14 -0.21 0.03 0.05 0.10 -0.05 16 8 0.00 -0.03 0.33 -0.39 -0.03 -0.39 0.05 0.11 -0.04 17 8 0.25 -0.14 -0.13 0.14 -0.14 0.12 0.04 0.02 -0.16 18 1 -0.16 -0.01 -0.17 -0.23 -0.02 -0.13 -0.11 -0.12 -0.20 19 1 -0.24 0.01 -0.18 -0.18 0.00 -0.12 -0.17 -0.02 -0.03 7 8 9 A A A Frequencies -- 252.8484 296.5492 327.8908 Red. masses -- 4.6285 11.4092 3.0607 Frc consts -- 0.1743 0.5912 0.1939 IR Inten -- 13.9389 40.6010 15.9847 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 0.12 -0.07 0.00 -0.07 -0.02 -0.03 -0.03 2 6 -0.13 0.00 -0.03 -0.01 0.00 -0.05 0.03 -0.03 0.01 3 6 -0.13 -0.01 -0.05 -0.03 -0.01 -0.02 0.01 -0.05 -0.02 4 6 -0.10 -0.01 -0.03 0.02 -0.02 0.01 0.02 -0.06 -0.02 5 6 -0.02 0.02 0.03 0.03 -0.02 0.01 0.01 -0.03 -0.04 6 6 0.24 0.00 0.16 -0.13 -0.01 -0.11 -0.02 -0.04 -0.03 7 1 0.11 0.16 0.08 -0.05 -0.16 0.27 0.21 0.25 -0.31 8 1 0.38 -0.01 0.24 -0.13 0.00 -0.10 -0.06 -0.03 -0.04 9 1 -0.21 0.01 -0.05 0.11 0.00 -0.01 0.04 -0.03 0.02 10 6 0.00 0.11 0.05 0.00 -0.15 0.10 0.04 0.19 -0.12 11 6 0.00 0.04 0.10 0.04 -0.03 -0.06 -0.16 -0.06 0.19 12 1 -0.10 0.04 -0.03 0.02 -0.02 0.00 0.01 -0.03 -0.04 13 1 0.47 0.01 0.30 -0.29 -0.01 -0.22 -0.05 -0.05 -0.04 14 1 0.07 0.11 0.20 0.10 -0.06 -0.04 -0.32 0.15 0.26 15 16 -0.01 -0.05 -0.17 0.27 -0.12 -0.13 0.09 0.00 0.06 16 8 -0.02 -0.07 0.10 -0.20 -0.04 0.21 -0.02 0.03 -0.01 17 8 -0.04 0.03 -0.08 -0.21 0.50 0.21 -0.08 0.03 -0.07 18 1 -0.01 0.02 0.12 0.01 -0.01 -0.12 -0.20 -0.28 0.37 19 1 0.02 0.18 0.11 0.11 -0.27 0.07 -0.10 0.40 -0.06 10 11 12 A A A Frequencies -- 335.0612 401.4776 427.4895 Red. masses -- 7.3338 2.5839 3.0196 Frc consts -- 0.4851 0.2454 0.3251 IR Inten -- 72.3686 0.0317 2.6911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.16 0.02 0.00 0.05 0.01 0.03 2 6 0.01 0.09 -0.01 0.02 -0.06 0.00 -0.05 -0.02 -0.01 3 6 -0.15 0.04 -0.07 -0.11 -0.08 0.06 0.14 0.07 0.18 4 6 -0.16 0.00 -0.11 -0.06 -0.07 0.11 0.16 0.04 0.16 5 6 -0.15 -0.03 -0.06 -0.04 0.03 0.05 -0.05 0.00 -0.10 6 6 0.04 -0.05 0.06 -0.08 0.06 -0.12 0.06 0.00 0.01 7 1 -0.21 -0.19 0.31 0.15 0.21 -0.11 0.09 0.05 0.14 8 1 0.00 -0.02 0.12 0.40 0.03 0.05 0.10 0.02 0.05 9 1 -0.01 0.11 0.01 0.07 -0.12 -0.03 -0.16 -0.08 -0.08 10 6 -0.03 -0.11 0.16 -0.06 0.13 0.02 -0.05 -0.02 -0.01 11 6 0.08 0.08 -0.06 0.10 -0.07 -0.07 -0.01 -0.05 -0.04 12 1 -0.15 -0.05 -0.07 -0.09 0.11 0.07 -0.17 0.00 -0.19 13 1 0.19 -0.06 0.16 -0.27 0.14 -0.28 0.11 -0.02 0.05 14 1 0.24 0.02 -0.02 0.32 -0.24 -0.07 -0.36 -0.24 -0.39 15 16 0.21 0.01 0.19 0.02 0.00 0.02 0.00 -0.01 0.00 16 8 -0.01 0.08 -0.07 0.00 0.01 -0.01 -0.02 -0.01 0.00 17 8 -0.16 -0.08 -0.30 -0.01 -0.01 -0.02 -0.12 0.02 -0.12 18 1 0.17 0.21 -0.08 0.07 0.10 -0.30 0.17 0.05 0.12 19 1 0.26 -0.22 0.25 -0.21 0.30 0.05 -0.38 -0.19 -0.32 13 14 15 A A A Frequencies -- 455.3290 490.9978 550.0972 Red. masses -- 2.7447 3.6158 3.3717 Frc consts -- 0.3353 0.5136 0.6011 IR Inten -- 7.1800 3.2514 3.2750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.12 0.06 0.17 0.05 -0.06 0.12 0.10 2 6 0.08 0.04 0.03 -0.07 0.17 -0.01 -0.08 -0.10 0.17 3 6 -0.02 0.00 0.13 -0.12 0.12 -0.01 0.07 -0.10 -0.01 4 6 -0.09 -0.13 -0.01 0.12 -0.11 -0.04 0.06 -0.06 -0.01 5 6 -0.05 0.00 -0.08 0.16 -0.06 -0.09 0.06 0.14 -0.14 6 6 0.17 0.01 -0.02 0.00 -0.05 -0.15 -0.04 0.17 0.09 7 1 -0.22 -0.02 -0.24 -0.23 -0.06 0.32 -0.15 -0.18 -0.31 8 1 -0.42 0.08 -0.26 0.19 0.16 0.26 0.00 0.13 -0.07 9 1 0.16 -0.07 -0.01 -0.09 0.14 -0.03 -0.10 -0.10 0.16 10 6 -0.08 0.06 0.03 -0.10 -0.01 0.12 0.07 -0.06 -0.04 11 6 0.07 -0.09 0.01 -0.01 -0.14 0.08 0.05 -0.07 -0.02 12 1 -0.08 0.10 -0.02 0.16 -0.03 -0.06 0.02 0.13 -0.17 13 1 0.42 -0.03 0.17 -0.21 -0.17 -0.21 -0.08 0.03 0.13 14 1 0.04 -0.21 -0.10 -0.04 0.09 0.24 0.34 0.04 0.24 15 16 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 16 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 17 8 0.02 0.01 0.05 0.03 -0.03 -0.01 -0.06 0.02 -0.08 18 1 0.26 0.07 0.12 -0.18 -0.39 0.10 -0.23 -0.20 -0.30 19 1 0.01 0.21 0.20 0.06 -0.19 0.08 0.31 0.09 0.21 16 17 18 A A A Frequencies -- 596.8131 603.7449 720.9713 Red. masses -- 1.1846 1.4057 3.5502 Frc consts -- 0.2486 0.3019 1.0873 IR Inten -- 5.4594 5.3283 5.5935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.04 -0.05 -0.02 0.04 0.05 0.02 2 6 0.05 0.02 0.00 -0.02 0.00 -0.07 -0.07 -0.03 0.02 3 6 0.00 0.01 0.01 0.05 0.06 0.07 0.24 0.09 0.20 4 6 0.02 0.02 0.04 0.04 0.05 0.06 -0.22 -0.08 -0.20 5 6 -0.06 -0.02 -0.04 -0.03 -0.05 0.03 0.02 -0.03 0.07 6 6 0.04 -0.02 0.01 0.01 -0.05 -0.03 -0.02 -0.02 -0.07 7 1 0.20 0.12 0.20 -0.48 -0.21 -0.43 0.06 0.00 0.00 8 1 -0.13 -0.02 -0.04 0.03 -0.05 0.02 0.10 0.05 0.05 9 1 0.08 0.02 0.01 -0.13 -0.04 -0.13 -0.32 -0.15 -0.14 10 6 -0.01 0.01 0.01 -0.02 0.01 0.00 0.00 -0.03 -0.03 11 6 -0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 0.01 12 1 -0.15 -0.03 -0.12 -0.08 -0.05 -0.02 0.27 0.03 0.31 13 1 0.11 -0.02 0.05 -0.01 0.00 -0.07 -0.06 -0.02 -0.09 14 1 0.39 0.18 0.36 0.12 0.09 0.13 0.30 0.17 0.30 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.03 18 1 -0.43 -0.19 -0.42 -0.21 -0.07 -0.19 -0.03 0.02 -0.03 19 1 -0.24 -0.09 -0.20 0.37 0.21 0.38 -0.30 -0.16 -0.31 19 20 21 A A A Frequencies -- 779.3214 823.6175 840.7403 Red. masses -- 1.4036 5.1100 2.8425 Frc consts -- 0.5023 2.0423 1.1838 IR Inten -- 112.2887 0.7741 1.6297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 0.00 0.30 0.04 -0.06 0.05 -0.02 2 6 0.03 0.00 -0.01 -0.08 -0.03 0.18 -0.01 0.15 -0.07 3 6 0.01 0.00 0.02 -0.02 -0.14 -0.10 0.09 0.04 -0.10 4 6 0.01 0.02 0.01 0.00 0.12 0.12 -0.04 -0.10 0.09 5 6 0.00 -0.02 0.00 -0.09 -0.17 0.09 -0.12 0.01 0.11 6 6 -0.03 0.01 -0.04 0.14 -0.15 -0.23 -0.04 0.03 0.01 7 1 -0.03 -0.01 -0.05 0.27 0.00 -0.16 -0.01 -0.07 0.04 8 1 0.44 0.01 0.22 -0.25 0.26 0.07 0.30 0.07 0.31 9 1 0.49 0.12 0.21 -0.19 -0.15 0.06 -0.17 0.21 -0.08 10 6 0.00 0.00 0.01 0.10 -0.08 -0.06 0.12 -0.01 -0.12 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 0.07 12 1 0.37 0.02 0.33 0.05 -0.03 0.30 -0.28 0.10 0.06 13 1 0.35 -0.04 0.23 0.13 -0.26 -0.14 0.22 0.12 0.13 14 1 0.00 0.02 0.01 -0.03 -0.04 -0.11 0.21 -0.39 -0.01 15 16 -0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 17 8 0.02 0.07 -0.08 0.00 0.01 -0.03 -0.03 -0.04 0.03 18 1 -0.05 -0.02 -0.03 -0.07 0.26 -0.17 0.05 0.04 -0.09 19 1 -0.01 0.02 0.01 0.07 0.08 0.03 0.29 -0.25 -0.18 22 23 24 A A A Frequencies -- 856.0826 916.8342 947.1532 Red. masses -- 2.6345 1.4185 1.5576 Frc consts -- 1.1376 0.7025 0.8233 IR Inten -- 6.6303 2.7808 7.9050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.07 0.08 -0.04 0.05 0.02 0.01 -0.02 2 6 -0.02 -0.06 0.04 0.03 0.00 0.01 -0.03 -0.12 0.07 3 6 -0.01 -0.03 0.05 -0.02 0.01 -0.02 0.00 0.04 0.00 4 6 0.03 0.04 -0.03 0.03 0.00 0.03 0.00 0.00 -0.01 5 6 0.03 0.00 -0.05 -0.07 0.01 -0.06 -0.03 -0.02 0.05 6 6 -0.05 -0.02 -0.04 -0.07 0.02 -0.03 0.02 0.00 -0.04 7 1 0.02 0.01 -0.08 -0.09 0.00 0.12 -0.42 -0.06 0.45 8 1 0.68 0.04 0.28 -0.35 -0.05 -0.21 0.06 0.01 -0.19 9 1 -0.06 -0.17 -0.04 -0.26 -0.04 -0.10 0.29 -0.09 0.18 10 6 -0.03 -0.01 0.03 -0.01 0.03 -0.01 -0.01 0.13 -0.06 11 6 0.00 0.05 -0.03 0.01 -0.02 0.01 0.02 0.00 -0.03 12 1 0.03 -0.06 -0.10 0.56 0.07 0.48 -0.18 0.02 -0.04 13 1 0.38 -0.10 0.27 0.28 0.01 0.21 0.06 0.08 -0.06 14 1 -0.06 0.16 0.02 0.01 -0.07 -0.02 -0.08 0.14 0.03 15 16 0.05 0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 16 8 0.04 0.14 0.01 0.01 0.04 0.01 0.00 0.01 0.00 17 8 -0.10 -0.14 0.13 -0.02 -0.03 0.02 -0.01 -0.01 0.00 18 1 -0.05 -0.04 0.01 -0.05 -0.03 -0.06 -0.01 -0.14 0.09 19 1 -0.09 0.11 0.08 0.09 -0.07 -0.01 0.36 -0.39 -0.17 25 26 27 A A A Frequencies -- 949.9000 980.5398 989.4088 Red. masses -- 1.5537 1.5749 1.5623 Frc consts -- 0.8260 0.8921 0.9011 IR Inten -- 4.4820 2.6587 47.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.00 0.01 0.10 0.01 0.05 2 6 -0.01 -0.03 0.00 0.04 -0.02 0.03 -0.12 0.01 -0.06 3 6 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 0.01 0.01 4 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.01 5 6 0.08 0.01 -0.10 0.11 0.00 0.03 0.03 0.00 0.02 6 6 0.05 -0.03 0.01 -0.12 0.00 -0.07 -0.05 0.00 -0.05 7 1 -0.15 -0.02 0.13 -0.03 0.02 0.11 0.07 -0.02 -0.20 8 1 0.06 -0.03 0.04 -0.05 0.00 -0.08 -0.39 -0.01 -0.15 9 1 0.16 0.02 0.09 -0.31 -0.15 -0.18 0.63 0.27 0.35 10 6 -0.01 0.05 -0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 11 6 -0.11 0.03 0.10 -0.04 0.01 0.02 -0.01 -0.01 0.00 12 1 0.19 -0.03 -0.02 -0.31 -0.12 -0.39 -0.16 -0.01 -0.14 13 1 -0.23 -0.15 -0.10 0.53 -0.09 0.39 0.24 -0.01 0.14 14 1 0.30 -0.45 -0.08 0.11 -0.11 0.01 0.07 -0.02 0.03 15 16 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 16 8 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.01 0.05 0.00 17 8 -0.01 -0.02 0.01 0.04 0.04 -0.03 -0.04 -0.04 0.02 18 1 0.05 0.56 -0.33 0.07 0.21 -0.04 0.03 0.05 0.00 19 1 0.10 -0.12 -0.06 0.03 -0.03 0.00 -0.11 0.08 0.01 28 29 30 A A A Frequencies -- 1028.5607 1039.6123 1138.6162 Red. masses -- 1.3860 1.3606 1.5365 Frc consts -- 0.8639 0.8664 1.1736 IR Inten -- 34.0344 102.9238 7.8859 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 0.02 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 3 6 0.02 0.01 0.02 0.04 0.02 0.04 0.01 0.02 -0.01 4 6 -0.04 -0.02 -0.04 0.01 0.00 0.01 -0.03 0.00 0.04 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 -0.04 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.11 7 1 0.16 0.08 0.14 0.45 0.22 0.42 0.00 0.00 0.01 8 1 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.08 -0.12 0.23 9 1 0.04 0.01 0.02 0.06 0.01 0.02 -0.33 0.47 0.25 10 6 -0.04 -0.02 -0.04 -0.11 -0.06 -0.11 0.00 0.00 0.00 11 6 0.11 0.05 0.11 -0.04 -0.02 -0.04 0.01 0.01 -0.02 12 1 -0.06 -0.01 -0.06 0.03 0.01 0.03 -0.27 0.59 0.16 13 1 0.03 -0.01 0.02 -0.02 0.00 -0.01 0.11 0.05 -0.10 14 1 -0.44 -0.22 -0.43 0.16 0.07 0.15 -0.06 0.09 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 -0.45 -0.20 -0.44 0.15 0.07 0.15 0.00 -0.02 0.02 19 1 0.14 0.08 0.14 0.44 0.23 0.43 -0.02 0.03 0.01 31 32 33 A A A Frequencies -- 1146.1718 1168.0546 1182.6628 Red. masses -- 1.4810 9.6108 1.0942 Frc consts -- 1.1463 7.7257 0.9017 IR Inten -- 32.0055 180.9303 7.8209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 2 6 0.02 0.04 -0.08 -0.09 0.00 -0.03 -0.02 0.00 0.03 3 6 0.00 -0.09 0.04 0.01 -0.04 0.03 0.00 -0.03 0.01 4 6 -0.06 0.00 0.06 -0.01 0.00 0.02 0.04 0.00 -0.04 5 6 0.05 0.04 -0.03 0.01 0.05 -0.04 -0.01 0.02 0.00 6 6 -0.02 -0.01 0.01 0.00 -0.03 -0.03 0.00 0.00 -0.02 7 1 -0.07 -0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 0.03 8 1 -0.28 -0.01 0.47 -0.31 -0.05 0.52 -0.28 -0.05 0.56 9 1 0.20 -0.34 -0.24 0.24 -0.10 0.03 0.07 -0.20 -0.07 10 6 0.02 0.04 -0.04 0.01 0.01 -0.02 0.00 0.01 0.00 11 6 0.03 0.03 -0.04 0.00 0.01 -0.03 -0.01 0.00 0.01 12 1 -0.07 0.23 0.05 0.02 0.24 0.15 0.09 -0.17 -0.09 13 1 -0.14 -0.44 0.20 0.02 -0.03 0.00 0.21 0.62 -0.26 14 1 -0.11 0.18 0.02 0.00 0.10 0.06 0.03 -0.05 -0.01 15 16 -0.01 -0.03 0.00 0.12 0.32 -0.03 -0.01 -0.01 0.00 16 8 0.01 0.04 0.01 -0.10 -0.49 -0.07 0.00 0.02 0.00 17 8 0.00 0.01 -0.01 -0.12 -0.15 0.13 0.01 0.01 -0.01 18 1 -0.01 -0.08 0.05 0.03 0.00 0.03 0.01 0.04 -0.03 19 1 0.15 -0.16 -0.08 0.09 -0.07 -0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1243.9368 1305.8593 1328.8537 Red. masses -- 1.3949 1.3363 1.2510 Frc consts -- 1.2717 1.3426 1.3016 IR Inten -- 0.6703 15.7676 19.1360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.02 -0.01 0.05 0.01 0.04 -0.01 2 6 -0.01 -0.02 0.04 -0.02 0.09 0.00 0.01 0.01 -0.04 3 6 -0.01 0.11 -0.06 -0.02 -0.05 0.04 0.02 -0.08 0.02 4 6 0.08 0.00 -0.08 -0.03 -0.02 0.04 0.06 -0.03 -0.05 5 6 -0.03 -0.01 0.02 0.05 -0.05 -0.05 -0.02 -0.03 0.02 6 6 -0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.02 0.01 0.03 7 1 0.07 0.02 -0.08 0.19 0.07 -0.23 -0.32 -0.12 0.40 8 1 0.02 -0.02 -0.02 0.19 0.01 -0.40 -0.02 0.03 0.02 9 1 0.25 -0.55 -0.21 0.07 -0.14 -0.10 -0.06 0.16 0.04 10 6 -0.01 -0.03 0.03 0.00 0.01 0.00 0.02 0.00 -0.02 11 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 0.00 -0.03 0.02 12 1 -0.30 0.56 0.27 -0.05 0.17 0.06 -0.09 0.11 0.08 13 1 -0.02 -0.04 0.02 0.13 0.39 -0.15 -0.02 0.01 0.03 14 1 0.08 -0.13 -0.02 -0.24 0.31 0.09 -0.25 0.32 0.11 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.08 -0.06 0.06 0.26 -0.19 0.10 0.41 -0.31 19 1 -0.11 0.11 0.05 0.24 -0.30 -0.09 -0.25 0.34 0.09 37 38 39 A A A Frequencies -- 1344.5179 1371.1250 1433.9533 Red. masses -- 1.3758 2.4255 4.2654 Frc consts -- 1.4654 2.6866 5.1676 IR Inten -- 4.7713 26.3547 10.2174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 -0.05 0.02 -0.04 -0.21 0.04 2 6 0.02 -0.08 0.01 -0.01 -0.03 0.06 -0.12 0.23 0.12 3 6 -0.03 0.06 0.00 0.02 0.19 -0.12 0.00 -0.12 0.05 4 6 0.05 -0.03 -0.04 -0.15 -0.03 0.17 0.09 0.00 -0.09 5 6 -0.05 0.03 0.04 0.04 0.04 -0.04 -0.11 0.25 0.11 6 6 0.01 0.04 -0.01 0.02 0.00 -0.04 0.11 -0.02 -0.18 7 1 0.29 0.12 -0.36 -0.08 -0.07 0.12 -0.06 -0.04 0.10 8 1 -0.13 -0.02 0.27 0.00 -0.04 0.03 0.19 -0.15 -0.34 9 1 -0.08 0.13 0.09 0.17 -0.35 -0.10 0.09 -0.31 -0.10 10 6 -0.04 0.01 0.04 0.05 -0.06 -0.02 0.02 0.00 -0.02 11 6 0.01 -0.05 0.02 0.04 -0.07 -0.01 0.01 -0.03 0.01 12 1 0.05 -0.13 -0.04 0.22 -0.33 -0.18 0.17 -0.31 -0.20 13 1 -0.09 -0.26 0.11 0.03 0.00 -0.04 -0.05 -0.47 0.03 14 1 -0.23 0.27 0.11 -0.31 0.36 0.13 -0.01 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.01 0.00 18 1 0.10 0.34 -0.27 0.07 0.15 -0.14 0.04 0.07 -0.08 19 1 0.23 -0.33 -0.07 -0.26 0.36 0.07 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1491.1658 1600.3277 1761.1613 Red. masses -- 9.7009 8.6310 9.9170 Frc consts -- 12.7091 13.0235 18.1230 IR Inten -- 233.3792 50.8734 3.2628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.06 0.51 -0.13 0.21 0.28 0.01 0.00 -0.02 2 6 0.21 -0.11 -0.22 0.16 -0.22 -0.26 -0.01 -0.01 0.01 3 6 -0.03 0.01 0.01 0.01 0.03 -0.02 -0.17 0.01 0.17 4 6 0.02 0.02 -0.07 0.02 0.01 -0.03 -0.15 0.63 -0.15 5 6 0.00 -0.22 0.10 -0.05 0.43 0.05 0.04 -0.05 -0.03 6 6 0.18 0.41 -0.25 -0.02 -0.46 -0.01 0.00 -0.02 0.01 7 1 0.02 0.03 -0.03 -0.01 0.04 -0.03 0.03 -0.08 0.01 8 1 -0.07 0.00 -0.07 0.13 0.15 -0.28 -0.01 -0.01 0.00 9 1 0.09 -0.15 -0.24 -0.01 0.16 -0.07 -0.04 0.02 0.04 10 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.12 -0.05 -0.10 11 6 -0.01 -0.01 0.02 0.02 -0.06 0.01 0.13 -0.49 0.11 12 1 -0.07 -0.28 -0.12 0.13 0.02 -0.12 -0.06 0.12 0.03 13 1 -0.06 0.01 -0.09 0.18 0.20 -0.21 0.00 0.00 -0.03 14 1 0.01 -0.05 -0.01 -0.03 0.00 0.03 -0.11 -0.15 0.19 15 16 0.01 0.02 -0.03 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 -0.09 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.07 -0.01 0.05 0.00 -0.04 0.19 -0.14 -0.14 19 1 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.06 0.02 -0.07 43 44 45 A A A Frequencies -- 1767.6484 2723.0437 2728.1403 Red. masses -- 9.8021 1.0945 1.0950 Frc consts -- 18.0452 4.7818 4.8015 IR Inten -- 3.6646 37.0352 40.8787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.48 -0.24 -0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.27 -0.03 -0.31 0.65 -0.02 0.03 -0.07 0.00 8 1 0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.07 -0.09 -0.03 -0.04 -0.08 0.13 0.00 0.00 0.00 10 6 -0.39 0.18 0.31 0.00 -0.08 0.04 0.00 0.01 0.00 11 6 0.05 -0.17 0.03 -0.01 0.00 0.01 -0.06 0.00 0.06 12 1 -0.04 0.01 0.03 -0.01 -0.01 0.01 -0.06 -0.07 0.08 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 14 1 -0.07 -0.02 0.08 0.03 0.04 -0.05 0.26 0.40 -0.47 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.05 -0.05 0.05 -0.04 -0.04 0.50 -0.40 -0.33 19 1 -0.11 -0.17 0.20 0.30 0.32 -0.48 -0.03 -0.04 0.05 46 47 48 A A A Frequencies -- 2736.1207 2743.3522 2753.0375 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1655 23.7418 127.2718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 2 6 0.02 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.03 0.03 -0.04 6 6 0.00 0.00 0.00 0.03 -0.03 -0.04 0.02 -0.01 -0.03 7 1 0.06 -0.12 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 8 1 -0.01 0.14 0.00 0.01 -0.10 0.00 0.01 -0.23 -0.01 9 1 -0.26 -0.49 0.80 -0.03 -0.05 0.09 0.01 0.02 -0.03 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 1 -0.05 -0.06 0.07 0.28 0.30 -0.36 -0.41 -0.45 0.53 13 1 0.02 -0.02 -0.02 -0.39 0.37 0.61 -0.25 0.25 0.40 14 1 -0.01 -0.01 0.02 0.02 0.04 -0.04 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.05 -0.04 -0.03 -0.07 0.06 0.05 19 1 -0.04 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0386 2779.5142 2788.2657 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3658 220.5319 122.7378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.11 -0.01 -0.23 0.54 -0.04 0.12 -0.28 0.02 8 1 -0.05 0.94 0.03 0.01 -0.13 0.00 0.00 0.08 0.00 9 1 0.04 0.07 -0.11 -0.01 -0.02 0.04 0.01 0.02 -0.03 10 6 0.01 0.00 -0.01 0.04 -0.02 -0.04 -0.02 0.01 0.02 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.05 -0.01 12 1 -0.05 -0.06 0.07 0.00 0.00 0.00 -0.03 -0.04 0.05 13 1 -0.10 0.10 0.16 0.01 -0.01 -0.01 -0.02 0.02 0.04 14 1 0.01 0.01 -0.01 -0.15 -0.18 0.24 -0.28 -0.35 0.47 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 -0.02 0.02 0.01 0.22 -0.16 -0.16 0.42 -0.30 -0.30 19 1 -0.05 -0.07 0.09 -0.28 -0.35 0.47 0.14 0.18 -0.24 ------------------- - 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 -- 1392.954391638.088441927.24970 X 0.99029 -0.11570 -0.07707 Y 0.11420 0.99318 -0.02364 Z 0.07928 0.01461 0.99675 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06218 0.05287 0.04494 Rotational constants (GHZ): 1.29562 1.10174 0.93643 1 imaginary frequencies ignored. Zero-point vibrational energy 344637.6 (Joules/Mol) 82.37035 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.46 211.08 260.87 319.79 (Kelvin) 363.79 426.67 471.76 482.08 577.64 615.06 655.12 706.44 791.47 858.68 868.65 1037.32 1121.27 1185.00 1209.64 1231.71 1319.12 1362.74 1366.69 1410.78 1423.54 1479.87 1495.77 1638.21 1649.08 1680.57 1701.59 1789.75 1878.84 1911.92 1934.46 1972.74 2063.14 2145.45 2302.51 2533.92 2543.25 3917.85 3925.18 3936.66 3947.07 3961.00 3986.90 3999.10 4011.69 Zero-point correction= 0.131266 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095521 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.799 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.849 27.669 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.501 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.270 Vibration 9 0.716 1.605 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115787D-43 -43.936340 -101.167161 Total V=0 0.276360D+17 16.441476 37.857897 Vib (Bot) 0.180175D-57 -57.744306 -132.961179 Vib (Bot) 1 0.387086D+01 0.587807 1.353475 Vib (Bot) 2 0.210323D+01 0.322888 0.743476 Vib (Bot) 3 0.138346D+01 0.140966 0.324586 Vib (Bot) 4 0.110724D+01 0.044241 0.101868 Vib (Bot) 5 0.889107D+00 -0.051046 -0.117538 Vib (Bot) 6 0.770846D+00 -0.113032 -0.260267 Vib (Bot) 7 0.642539D+00 -0.192100 -0.442327 Vib (Bot) 8 0.570580D+00 -0.243683 -0.561101 Vib (Bot) 9 0.555903D+00 -0.255001 -0.587161 Vib (Bot) 10 0.443470D+00 -0.353135 -0.813124 Vib (Bot) 11 0.408383D+00 -0.388932 -0.895550 Vib (Bot) 12 0.374989D+00 -0.425981 -0.980858 Vib (Bot) 13 0.337398D+00 -0.471858 -1.086493 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254372 Vib (Bot) 15 0.251015D+00 -0.600300 -1.382243 Vib (Bot) 16 0.246370D+00 -0.608413 -1.400923 Vib (V=0) 0.430040D+03 2.633509 6.063879 Vib (V=0) 1 0.440301D+01 0.643750 1.482289 Vib (V=0) 2 0.266185D+01 0.425184 0.979021 Vib (V=0) 3 0.197104D+01 0.294695 0.678561 Vib (V=0) 4 0.171490D+01 0.234238 0.539353 Vib (V=0) 5 0.152005D+01 0.181859 0.418746 Vib (V=0) 6 0.141881D+01 0.151923 0.349815 Vib (V=0) 7 0.131416D+01 0.118648 0.273198 Vib (V=0) 8 0.125866D+01 0.099908 0.230046 Vib (V=0) 9 0.124768D+01 0.096104 0.221287 Vib (V=0) 10 0.116833D+01 0.067566 0.155576 Vib (V=0) 11 0.114558D+01 0.059026 0.135913 Vib (V=0) 12 0.112499D+01 0.051150 0.117777 Vib (V=0) 13 0.110319D+01 0.042650 0.098205 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025089 0.057770 Vib (V=0) 16 0.105740D+01 0.024240 0.055816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750676D+06 5.875453 13.528729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017527 0.000002164 0.000030231 2 6 0.000021403 0.000018701 -0.000022572 3 6 -0.000004634 -0.000000301 0.000001132 4 6 -0.000012471 0.000004286 0.000002544 5 6 0.000013574 0.000019830 -0.000012619 6 6 -0.000016787 -0.000039024 -0.000006922 7 1 0.000000122 0.000000258 -0.000000130 8 1 -0.000002768 0.000000715 -0.000000276 9 1 -0.000002634 -0.000001836 0.000001526 10 6 0.000002328 0.000000466 -0.000000960 11 6 -0.000000845 -0.000001733 0.000000678 12 1 -0.000000881 0.000000736 0.000004799 13 1 -0.000000873 0.000001436 0.000000766 14 1 -0.000000115 -0.000000034 0.000000266 15 16 0.000027209 0.000012983 0.000018127 16 8 0.000000942 0.000010330 -0.000002645 17 8 -0.000040505 -0.000028572 -0.000014099 18 1 0.000000019 -0.000000049 -0.000000005 19 1 -0.000000610 -0.000000355 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040505 RMS 0.000012844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038831 RMS 0.000007124 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 --- -0.07501 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01960 0.02071 Eigenvalues --- 0.02530 0.02976 0.04214 0.04429 0.04713 Eigenvalues --- 0.05449 0.07220 0.07905 0.08498 0.08532 Eigenvalues --- 0.08610 0.10139 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13989 0.14735 0.15128 0.16089 Eigenvalues --- 0.18495 0.22385 0.25907 0.26453 0.26828 Eigenvalues --- 0.26897 0.27047 0.27602 0.27924 0.28068 Eigenvalues --- 0.28533 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50193 0.53856 0.62500 0.75611 0.76649 Eigenvalues --- 0.81734 Eigenvalue 1 is -7.50D-02 should be greater than 0.000000 Eigenvector: R6 R19 D28 D36 R2 1 0.76462 -0.23259 0.18911 -0.18345 0.16941 D37 R1 R11 D1 D30 1 -0.16461 -0.16232 -0.15563 0.15018 0.14111 Angle between quadratic step and forces= 74.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032350 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00002 0.00000 0.00010 0.00010 2.63229 R2 2.66452 -0.00002 0.00000 -0.00013 -0.00013 2.66438 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81134 0.00000 0.00000 0.00000 0.00000 2.81134 R5 2.06304 0.00000 0.00000 0.00001 0.00001 2.06305 R6 3.62388 -0.00001 0.00000 -0.00032 -0.00032 3.62357 R7 2.80997 0.00000 0.00000 -0.00001 -0.00001 2.80996 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79568 0.00001 0.00000 0.00002 0.00002 2.79570 R10 2.53484 0.00000 0.00000 0.00000 0.00000 2.53483 R11 2.62155 0.00002 0.00000 0.00011 0.00011 2.62166 R12 2.06064 0.00000 0.00000 0.00001 0.00001 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69534 0.00001 0.00000 0.00005 0.00005 2.69539 R19 2.78080 0.00004 0.00000 0.00020 0.00020 2.78100 A1 2.05869 0.00000 0.00000 0.00000 0.00000 2.05869 A2 2.11118 0.00000 0.00000 -0.00004 -0.00004 2.11115 A3 2.10176 0.00000 0.00000 0.00004 0.00004 2.10180 A4 2.08640 0.00000 0.00000 0.00006 0.00006 2.08645 A5 2.11137 0.00000 0.00000 -0.00005 -0.00005 2.11132 A6 1.67340 0.00001 0.00000 -0.00001 -0.00001 1.67339 A7 2.04580 0.00000 0.00000 -0.00001 -0.00001 2.04580 A8 1.63247 0.00001 0.00000 -0.00006 -0.00006 1.63242 A9 1.66841 -0.00001 0.00000 0.00006 0.00006 1.66847 A10 2.01005 0.00000 0.00000 -0.00001 -0.00001 2.01005 A11 2.10675 0.00000 0.00000 0.00001 0.00001 2.10676 A12 2.16631 0.00000 0.00000 0.00000 0.00000 2.16631 A13 2.01142 0.00000 0.00000 -0.00001 -0.00001 2.01141 A14 2.15276 0.00000 0.00000 0.00001 0.00001 2.15278 A15 2.11888 0.00000 0.00000 0.00000 0.00000 2.11888 A16 2.08799 0.00000 0.00000 -0.00004 -0.00004 2.08795 A17 2.02897 0.00000 0.00000 0.00001 0.00001 2.02898 A18 2.10211 0.00000 0.00000 -0.00002 -0.00002 2.10209 A19 2.08930 0.00000 0.00000 -0.00001 -0.00001 2.08928 A20 2.08356 0.00000 0.00000 0.00004 0.00004 2.08360 A21 2.10313 0.00000 0.00000 -0.00003 -0.00003 2.10310 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15562 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00000 0.00000 -0.00014 -0.00014 2.28097 A29 2.09586 0.00002 0.00000 -0.00008 -0.00008 2.09578 D1 -0.53201 0.00000 0.00000 0.00007 0.00007 -0.53195 D2 2.91651 0.00000 0.00000 0.00006 0.00006 2.91656 D3 1.16872 0.00001 0.00000 0.00000 0.00000 1.16873 D4 2.77162 -0.00001 0.00000 0.00003 0.00003 2.77166 D5 -0.06304 0.00000 0.00000 0.00002 0.00002 -0.06302 D6 -1.81082 0.00000 0.00000 -0.00003 -0.00003 -1.81085 D7 0.02230 0.00000 0.00000 0.00002 0.00002 0.02232 D8 -2.99134 0.00000 0.00000 0.00004 0.00004 -2.99130 D9 3.00276 0.00000 0.00000 0.00004 0.00004 3.00280 D10 -0.01088 0.00000 0.00000 0.00007 0.00007 -0.01082 D11 0.51237 0.00000 0.00000 -0.00030 -0.00030 0.51207 D12 -2.61699 0.00000 0.00000 -0.00040 -0.00040 -2.61739 D13 -2.92481 0.00000 0.00000 -0.00030 -0.00030 -2.92511 D14 0.22901 0.00000 0.00000 -0.00040 -0.00040 0.22861 D15 -1.21198 -0.00001 0.00000 -0.00026 -0.00026 -1.21224 D16 1.94185 -0.00001 0.00000 -0.00036 -0.00036 1.94148 D17 -1.12035 0.00000 0.00000 -0.00002 -0.00002 -1.12038 D18 0.97747 0.00000 0.00000 0.00002 0.00002 0.97749 D19 3.03355 0.00000 0.00000 0.00002 0.00002 3.03356 D20 -0.01333 0.00000 0.00000 0.00042 0.00042 -0.01291 D21 -3.13894 0.00000 0.00000 0.00045 0.00045 -3.13849 D22 3.11556 0.00000 0.00000 0.00052 0.00052 3.11608 D23 -0.01005 0.00000 0.00000 0.00055 0.00055 -0.00950 D24 3.12210 0.00000 0.00000 0.00010 0.00010 3.12220 D25 -0.02161 0.00000 0.00000 0.00010 0.00010 -0.02151 D26 -0.00612 0.00000 0.00000 -0.00001 -0.00001 -0.00613 D27 3.13336 0.00000 0.00000 -0.00001 -0.00001 3.13335 D28 -0.47608 0.00000 0.00000 -0.00034 -0.00034 -0.47642 D29 3.04059 0.00000 0.00000 -0.00021 -0.00021 3.04038 D30 2.64987 0.00000 0.00000 -0.00037 -0.00037 2.64950 D31 -0.11664 0.00000 0.00000 -0.00024 -0.00024 -0.11688 D32 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D33 -0.00750 0.00000 0.00000 0.00001 0.00001 -0.00749 D34 0.01980 0.00000 0.00000 0.00003 0.00003 0.01983 D35 -3.13216 0.00000 0.00000 0.00004 0.00004 -3.13212 D36 0.49161 0.00000 0.00000 0.00011 0.00011 0.49172 D37 -2.77939 0.00000 0.00000 0.00010 0.00010 -2.77930 D38 -3.04096 0.00000 0.00000 -0.00002 -0.00002 -3.04099 D39 -0.02878 0.00000 0.00000 -0.00004 -0.00004 -0.02882 D40 -1.84500 0.00000 0.00000 0.00008 0.00008 -1.84492 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-2.829240D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0806 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0796 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9544 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.962 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4221 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5417 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9726 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8786 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.216 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5339 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5927 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1676 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7077 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1207 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2462 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.3442 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4031 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6329 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2517 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.442 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.708 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3791 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5006 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4153 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.5076 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.077 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2968 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.6918 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.0091 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.6981 -DE/DX = 0.0 ! ! A29 A(2,17,15) 120.0839 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -30.4822 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1035 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.963 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8024 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.612 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -103.7525 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2778 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3911 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0455 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6234 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3565 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -149.9426 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.5794 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.1215 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -69.4414 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 111.2595 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -64.1916 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 56.0049 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 173.8094 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7635 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.8478 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.5085 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5758 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.8831 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.2381 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.3506 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5282 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.2773 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.213 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.8265 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.6832 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.8361 -DE/DX = 0.0 ! ! D33 D(3,4,11,18) -0.4298 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.1343 -DE/DX = 0.0 ! ! D35 D(5,4,11,18) -179.4595 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1672 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2475 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.2344 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.6491 -DE/DX = 0.0 ! ! 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247,-0.00000429,-0.00000254,-0.00001357,-0.00001983,0.00001262,0.00001 679,0.00003902,0.00000692,-0.00000012,-0.00000026,0.00000013,0.0000027 7,-0.00000072,0.00000028,0.00000263,0.00000184,-0.00000153,-0.00000233 ,-0.00000047,0.00000096,0.00000084,0.00000173,-0.00000068,0.00000088,- 0.00000074,-0.00000480,0.00000087,-0.00000144,-0.00000077,0.00000012,0 .00000003,-0.00000027,-0.00002721,-0.00001298,-0.00001813,-0.00000094, -0.00001033,0.00000264,0.00004051,0.00002857,0.00001410,-0.00000002,0. 00000005,0.,0.00000061,0.00000035,-0.00000016|||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 22:53:25 2017.