Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_prod.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------- int endo prod ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.47911 -0.33952 1.71497 C -0.30419 0.86147 0.84424 C 0.49789 -1.42967 -0.19643 C -0.0725 -1.5101 1.19687 C 1.58972 -0.3578 -0.21624 H 0.80164 -2.40161 -0.63338 H -0.65441 1.79788 1.31419 C 1.10221 0.94291 0.30977 C 1.80578 2.0785 0.31107 C 2.82233 -0.60255 -0.66096 H 3.60973 0.13878 -0.68036 H 3.13831 -1.56447 -1.04101 H 2.81194 2.15625 -0.07575 H 1.43387 3.01289 0.7043 S -1.31984 0.48179 -0.69257 O -0.53348 -0.96662 -1.09906 O -2.6845 0.24273 -0.24377 H -0.14986 -2.4738 1.67812 H -0.94623 -0.21356 2.68481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4937 estimate D2E/DX2 ! ! R2 R(1,4) 1.3431 estimate D2E/DX2 ! ! R3 R(1,19) 1.0838 estimate D2E/DX2 ! ! R4 R(2,7) 1.1047 estimate D2E/DX2 ! ! R5 R(2,8) 1.5067 estimate D2E/DX2 ! ! R6 R(2,15) 1.8808 estimate D2E/DX2 ! ! R7 R(3,4) 1.5077 estimate D2E/DX2 ! ! R8 R(3,5) 1.5302 estimate D2E/DX2 ! ! R9 R(3,6) 1.1081 estimate D2E/DX2 ! ! R10 R(3,16) 1.4467 estimate D2E/DX2 ! ! R11 R(4,18) 1.08 estimate D2E/DX2 ! ! R12 R(5,8) 1.4853 estimate D2E/DX2 ! ! R13 R(5,10) 1.333 estimate D2E/DX2 ! ! R14 R(8,9) 1.3359 estimate D2E/DX2 ! ! R15 R(9,13) 1.0808 estimate D2E/DX2 ! ! R16 R(9,14) 1.0798 estimate D2E/DX2 ! ! R17 R(10,11) 1.0816 estimate D2E/DX2 ! ! R18 R(10,12) 1.0815 estimate D2E/DX2 ! ! R19 R(15,16) 1.6975 estimate D2E/DX2 ! ! R20 R(15,17) 1.4563 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1312 estimate D2E/DX2 ! ! A2 A(2,1,19) 118.5976 estimate D2E/DX2 ! ! A3 A(4,1,19) 125.2357 estimate D2E/DX2 ! ! A4 A(1,2,7) 113.3557 estimate D2E/DX2 ! ! A5 A(1,2,8) 111.072 estimate D2E/DX2 ! ! A6 A(1,2,15) 104.5229 estimate D2E/DX2 ! ! A7 A(7,2,8) 113.6406 estimate D2E/DX2 ! ! A8 A(7,2,15) 110.3361 estimate D2E/DX2 ! ! A9 A(8,2,15) 103.0093 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.6192 estimate D2E/DX2 ! ! A11 A(4,3,6) 114.9184 estimate D2E/DX2 ! ! A12 A(4,3,16) 108.9023 estimate D2E/DX2 ! ! A13 A(5,3,6) 114.4393 estimate D2E/DX2 ! ! A14 A(5,3,16) 106.0457 estimate D2E/DX2 ! ! A15 A(6,3,16) 103.306 estimate D2E/DX2 ! ! A16 A(1,4,3) 115.1199 estimate D2E/DX2 ! ! A17 A(1,4,18) 125.7418 estimate D2E/DX2 ! ! A18 A(3,4,18) 119.1115 estimate D2E/DX2 ! ! A19 A(3,5,8) 112.0027 estimate D2E/DX2 ! ! A20 A(3,5,10) 122.377 estimate D2E/DX2 ! ! A21 A(8,5,10) 125.6203 estimate D2E/DX2 ! ! A22 A(2,8,5) 112.622 estimate D2E/DX2 ! ! A23 A(2,8,9) 122.4934 estimate D2E/DX2 ! ! A24 A(5,8,9) 124.8821 estimate D2E/DX2 ! ! A25 A(8,9,13) 123.4442 estimate D2E/DX2 ! ! A26 A(8,9,14) 123.6784 estimate D2E/DX2 ! ! A27 A(13,9,14) 112.8759 estimate D2E/DX2 ! ! A28 A(5,10,11) 123.5917 estimate D2E/DX2 ! ! A29 A(5,10,12) 123.4154 estimate D2E/DX2 ! ! A30 A(11,10,12) 112.9929 estimate D2E/DX2 ! ! A31 A(2,15,16) 96.7628 estimate D2E/DX2 ! ! A32 A(2,15,17) 106.6988 estimate D2E/DX2 ! ! A33 A(16,15,17) 111.5815 estimate D2E/DX2 ! ! A34 A(3,16,15) 116.9986 estimate D2E/DX2 ! ! D1 D(4,1,2,7) 179.9222 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -50.697 estimate D2E/DX2 ! ! D3 D(4,1,2,15) 59.7301 estimate D2E/DX2 ! ! D4 D(19,1,2,7) 1.9752 estimate D2E/DX2 ! ! D5 D(19,1,2,8) 131.3561 estimate D2E/DX2 ! ! D6 D(19,1,2,15) -118.2168 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.1915 estimate D2E/DX2 ! ! D8 D(2,1,4,18) -178.2829 estimate D2E/DX2 ! ! D9 D(19,1,4,3) 177.6015 estimate D2E/DX2 ! ! D10 D(19,1,4,18) -0.4899 estimate D2E/DX2 ! ! D11 D(1,2,8,5) 46.0753 estimate D2E/DX2 ! ! D12 D(1,2,8,9) -134.4794 estimate D2E/DX2 ! ! D13 D(7,2,8,5) 175.3049 estimate D2E/DX2 ! ! D14 D(7,2,8,9) -5.2498 estimate D2E/DX2 ! ! D15 D(15,2,8,5) -65.3223 estimate D2E/DX2 ! ! D16 D(15,2,8,9) 114.123 estimate D2E/DX2 ! ! D17 D(1,2,15,16) -57.1291 estimate D2E/DX2 ! ! D18 D(1,2,15,17) 57.8498 estimate D2E/DX2 ! ! D19 D(7,2,15,16) -179.3209 estimate D2E/DX2 ! ! D20 D(7,2,15,17) -64.342 estimate D2E/DX2 ! ! D21 D(8,2,15,16) 59.0412 estimate D2E/DX2 ! ! D22 D(8,2,15,17) 174.0201 estimate D2E/DX2 ! ! D23 D(5,3,4,1) 52.2726 estimate D2E/DX2 ! ! D24 D(5,3,4,18) -129.5004 estimate D2E/DX2 ! ! D25 D(6,3,4,1) -178.091 estimate D2E/DX2 ! ! D26 D(6,3,4,18) 0.1359 estimate D2E/DX2 ! ! D27 D(16,3,4,1) -62.7933 estimate D2E/DX2 ! ! D28 D(16,3,4,18) 115.4337 estimate D2E/DX2 ! ! D29 D(4,3,5,8) -53.3608 estimate D2E/DX2 ! ! D30 D(4,3,5,10) 126.6151 estimate D2E/DX2 ! ! D31 D(6,3,5,8) 176.7383 estimate D2E/DX2 ! ! D32 D(6,3,5,10) -3.2857 estimate D2E/DX2 ! ! D33 D(16,3,5,8) 63.55 estimate D2E/DX2 ! ! D34 D(16,3,5,10) -116.474 estimate D2E/DX2 ! ! D35 D(4,3,16,15) 53.78 estimate D2E/DX2 ! ! D36 D(5,3,16,15) -62.9406 estimate D2E/DX2 ! ! D37 D(6,3,16,15) 176.3692 estimate D2E/DX2 ! ! D38 D(3,5,8,2) 4.9933 estimate D2E/DX2 ! ! D39 D(3,5,8,9) -174.4364 estimate D2E/DX2 ! ! D40 D(10,5,8,2) -174.9817 estimate D2E/DX2 ! ! D41 D(10,5,8,9) 5.5886 estimate D2E/DX2 ! ! D42 D(3,5,10,11) -179.7606 estimate D2E/DX2 ! ! D43 D(3,5,10,12) 0.2934 estimate D2E/DX2 ! ! D44 D(8,5,10,11) 0.212 estimate D2E/DX2 ! ! D45 D(8,5,10,12) -179.734 estimate D2E/DX2 ! ! D46 D(2,8,9,13) -179.4681 estimate D2E/DX2 ! ! D47 D(2,8,9,14) 1.0015 estimate D2E/DX2 ! ! D48 D(5,8,9,13) -0.0922 estimate D2E/DX2 ! ! D49 D(5,8,9,14) -179.6227 estimate D2E/DX2 ! ! D50 D(2,15,16,3) 2.9662 estimate D2E/DX2 ! ! D51 D(17,15,16,3) -108.0159 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479108 -0.339522 1.714973 2 6 0 -0.304192 0.861471 0.844243 3 6 0 0.497892 -1.429674 -0.196432 4 6 0 -0.072495 -1.510100 1.196874 5 6 0 1.589716 -0.357801 -0.216243 6 1 0 0.801641 -2.401609 -0.633376 7 1 0 -0.654407 1.797879 1.314193 8 6 0 1.102208 0.942909 0.309773 9 6 0 1.805782 2.078503 0.311068 10 6 0 2.822334 -0.602548 -0.660957 11 1 0 3.609726 0.138778 -0.680357 12 1 0 3.138312 -1.564465 -1.041007 13 1 0 2.811943 2.156249 -0.075750 14 1 0 1.433870 3.012892 0.704301 15 16 0 -1.319835 0.481787 -0.692574 16 8 0 -0.533481 -0.966619 -1.099055 17 8 0 -2.684504 0.242734 -0.243772 18 1 0 -0.149857 -2.473802 1.678116 19 1 0 -0.946226 -0.213559 2.684808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493704 0.000000 3 C 2.407578 2.641153 0.000000 4 C 1.343136 2.408813 1.507684 0.000000 5 C 2.830188 2.489607 1.530158 2.467314 0.000000 6 H 3.377464 3.748855 1.108080 2.215562 2.229846 7 H 2.181705 1.104701 3.745248 3.360820 3.467748 8 C 2.473818 1.506735 2.500118 2.860792 1.485329 9 C 3.610889 2.493478 3.778285 4.146161 2.502063 10 C 4.075996 3.766184 2.510568 3.557418 1.333049 11 H 4.762871 4.262094 3.518201 4.449893 2.131298 12 H 4.709739 4.614127 2.775481 3.914122 2.129419 13 H 4.501842 3.497590 4.269454 4.835460 2.798933 14 H 3.989940 2.769306 4.628582 4.792621 3.497608 15 S 2.679114 1.880824 2.684022 3.015541 3.065499 16 O 2.883567 2.677852 1.446678 2.403990 2.378651 17 O 3.006572 2.689330 3.595391 3.459838 4.316290 18 H 2.159842 3.441396 2.241364 1.079954 3.330491 19 H 1.083811 2.226112 3.444700 2.158326 3.855892 6 7 8 9 10 6 H 0.000000 7 H 4.852711 0.000000 8 C 3.487932 2.196709 0.000000 9 C 4.687396 2.671617 1.335886 0.000000 10 C 2.705657 4.663796 2.507905 3.027581 0.000000 11 H 3.786966 4.991360 2.813295 2.828369 1.081632 12 H 2.515354 5.589011 3.501036 4.107914 1.081464 13 H 5.012617 3.751793 2.131670 1.080756 2.820201 14 H 5.613013 2.491812 2.133186 1.079830 4.106479 15 S 3.580243 2.490383 2.661508 3.650518 4.281862 16 O 2.014598 3.671626 2.882112 4.090644 3.403817 17 O 4.392897 2.994499 3.890481 4.882680 5.586932 18 H 2.500711 4.316743 3.887666 5.139730 4.219807 19 H 4.341998 2.451454 3.342797 4.296712 5.054454 11 12 13 14 15 11 H 0.000000 12 H 1.803701 0.000000 13 H 2.252154 3.857713 0.000000 14 H 3.861626 5.186851 1.800389 0.000000 15 S 4.941495 4.917685 4.500654 3.992574 0.000000 16 O 4.308524 3.720599 4.689490 4.791562 1.697486 17 O 6.310210 6.148718 5.822431 5.053080 1.456328 18 H 5.149994 4.362634 5.769374 5.793127 3.965416 19 H 5.674960 5.691230 5.230727 4.471829 3.468400 16 17 18 19 16 O 0.000000 17 O 2.611694 0.000000 18 H 3.182993 4.183020 0.000000 19 H 3.880087 3.436043 2.599294 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 -0.543944 -0.103598 1.721299 2 6 0 -0.334998 0.968465 0.702391 3 6 0 0.399860 -1.460628 -0.029168 4 6 0 -0.171667 -1.342796 1.361007 5 6 0 1.522178 -0.432244 -0.184769 6 1 0 0.675109 -2.489446 -0.335131 7 1 0 -0.657698 1.967698 1.045555 8 6 0 1.072805 0.939281 0.166209 9 6 0 1.808890 2.044717 0.022054 10 6 0 2.746909 -0.768046 -0.590095 11 1 0 3.555374 -0.058466 -0.703262 12 1 0 3.034710 -1.779889 -0.840912 13 1 0 2.816614 2.042571 -0.368484 14 1 0 1.464392 3.032598 0.289348 15 16 0 -1.362228 0.421528 -0.775160 16 8 0 -0.618319 -1.089422 -0.987498 17 8 0 -2.732928 0.282164 -0.303302 18 1 0 -0.276509 -2.233124 1.963190 19 1 0 -1.006570 0.160760 2.665088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586618 0.9800114 0.8654139 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.027904505710 -0.195771240326 3.252783495421 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 -0.633054539470 1.830133931088 1.327326413223 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 0.755625331547 -2.760187454939 -0.055118608644 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 -0.324403461619 -2.537517172066 2.571929842178 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.876499443696 -0.816823233693 -0.349162978015 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 H6 Shell 6 S 6 bf 21 - 21 1.275770588527 -4.704370805204 -0.633305795616 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 H7 Shell 7 S 6 bf 22 - 22 -1.242868210667 3.718411066483 1.975812282689 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 C8 Shell 8 SP 6 bf 23 - 26 2.027306791011 1.774983941263 0.314088699554 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 C9 Shell 9 SP 6 bf 27 - 30 3.418306632772 3.863955909897 0.041676224430 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 C10 Shell 10 SP 6 bf 31 - 34 5.190906434059 -1.451396786088 -1.115117264458 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 H11 Shell 11 S 6 bf 35 - 35 6.718683886611 -0.110484270283 -1.328972398795 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 H12 Shell 12 S 6 bf 36 - 36 5.734771336614 -3.363502645939 -1.589092501401 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 5.322629483898 3.859898937454 -0.696333300969 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.767300098384 5.730780444906 0.546788107024 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 -2.574237672717 0.796573406612 -1.464839840127 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 -1.168453052746 -2.058709028992 -1.866100434463 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.164485707020 0.533212334638 -0.573158525407 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 -0.522526004554 -4.219993142996 3.709891190863 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.902141094923 0.303792093801 5.036286595062 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 351.1737683185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340757092200E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 1 1 C 1S 0.21951 -0.17934 -0.07509 0.44035 -0.10298 2 1PX 0.02143 -0.05272 -0.02062 0.02707 -0.01954 3 1PY -0.00608 0.03978 -0.05353 -0.04937 0.12517 4 1PZ -0.09982 0.05846 0.01509 -0.05464 -0.00960 5 2 C 1S 0.28253 -0.14370 -0.20911 0.25279 0.20333 6 1PX -0.01867 -0.09708 -0.08638 -0.03569 0.06491 7 1PY -0.08848 0.05446 -0.02952 -0.08263 0.06794 8 1PZ -0.04777 -0.01793 0.00581 0.09692 -0.06344 9 3 C 1S 0.22293 -0.32550 0.17721 -0.07365 -0.27300 10 1PX -0.05900 0.01535 -0.15950 -0.05566 -0.11696 11 1PY 0.08898 -0.07974 -0.00086 -0.02023 0.02430 12 1PZ 0.00224 0.00285 -0.10442 0.16072 -0.10324 13 4 C 1S 0.19162 -0.22655 0.03594 0.32417 -0.27283 14 1PX -0.00324 -0.02584 -0.00741 -0.05073 -0.03430 15 1PY 0.08035 -0.06056 -0.03610 0.13636 -0.00585 16 1PZ -0.06054 0.06893 -0.05414 0.05779 0.03310 17 5 C 1S 0.15978 -0.29602 -0.21230 -0.32788 -0.26726 18 1PX -0.07394 0.06111 -0.08492 -0.13124 -0.07524 19 1PY 0.00953 0.00177 -0.11559 0.01488 0.17244 20 1PZ 0.01981 -0.01756 -0.01637 0.07224 0.01984 21 6 H 1S 0.05735 -0.10944 0.07013 -0.05402 -0.13484 22 7 H 1S 0.08841 -0.03339 -0.09819 0.09627 0.10330 23 8 C 1S 0.18087 -0.25032 -0.39907 -0.10796 0.27551 24 1PX -0.06404 0.00924 -0.05190 -0.14833 -0.02723 25 1PY -0.04654 0.06046 -0.05860 0.01468 0.18062 26 1PZ 0.00804 0.00034 0.00250 0.08048 0.01067 27 9 C 1S 0.05302 -0.11003 -0.32746 -0.14894 0.31576 28 1PX -0.02904 0.03232 0.06588 -0.01095 -0.08161 29 1PY -0.03301 0.05957 0.10808 0.05635 -0.05359 30 1PZ 0.00513 -0.00531 -0.01398 0.01629 0.01851 31 10 C 1S 0.04126 -0.13457 -0.18071 -0.36238 -0.29976 32 1PX -0.03466 0.07523 0.04942 0.09950 0.09005 33 1PY 0.00759 -0.01712 -0.05174 -0.03613 0.02254 34 1PZ 0.01044 -0.02417 -0.02794 -0.02631 -0.02988 35 11 H 1S 0.01174 -0.04415 -0.08533 -0.14478 -0.09334 36 12 H 1S 0.01312 -0.04644 -0.05148 -0.13628 -0.13458 37 13 H 1S 0.01411 -0.03953 -0.12412 -0.08160 0.10205 38 14 H 1S 0.01862 -0.03351 -0.11870 -0.04003 0.13767 39 15 S 1S 0.52271 0.27373 0.01970 -0.04630 0.11125 40 1PX -0.08548 -0.28453 0.07521 0.04459 0.16271 41 1PY -0.10368 -0.00015 -0.14312 0.07029 -0.05983 42 1PZ 0.16761 0.05540 -0.05256 0.05976 -0.00709 43 1D 0 -0.02359 -0.02221 -0.00832 0.01760 -0.00130 44 1D+1 -0.01688 -0.03839 -0.00011 0.01602 0.01562 45 1D-1 0.00404 0.00101 -0.00156 0.00088 0.01183 46 1D+2 0.03965 0.04601 -0.02115 -0.00605 -0.02578 47 1D-2 -0.00433 0.01069 -0.02131 0.00779 -0.01261 48 16 O 1S 0.30187 -0.20421 0.59745 -0.29144 0.33788 49 1PX 0.00531 -0.12789 0.06177 -0.04109 -0.06260 50 1PY 0.10312 0.02654 0.02428 -0.01403 0.10104 51 1PZ 0.11441 -0.09103 0.11139 -0.01316 -0.01643 52 17 O 1S 0.39393 0.49924 -0.10658 -0.10982 -0.21203 53 1PX 0.22908 0.20617 -0.02698 -0.02836 -0.02804 54 1PY 0.00815 0.02397 -0.02746 0.00739 -0.01475 55 1PZ -0.05212 -0.07473 0.00417 0.02892 0.01700 56 18 H 1S 0.04642 -0.06480 0.01656 0.11269 -0.11269 57 19 H 1S 0.05914 -0.04582 -0.03111 0.16723 -0.03249 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 C 1S -0.10846 0.32095 -0.17594 0.16474 -0.22823 2 1PX 0.03163 -0.02437 0.05210 0.03054 0.09256 3 1PY -0.16084 -0.17196 -0.23569 -0.00102 -0.12161 4 1PZ 0.03266 0.10170 -0.02542 0.06500 -0.08548 5 2 C 1S -0.27785 -0.22137 -0.27669 -0.11051 0.12861 6 1PX 0.08635 -0.05785 0.04320 0.16656 0.20560 7 1PY 0.04242 -0.05713 -0.09972 -0.10229 0.13842 8 1PZ -0.00638 0.11465 -0.21209 0.11040 -0.12438 9 3 C 1S 0.29184 -0.28969 -0.08486 -0.18813 -0.09930 10 1PX -0.07920 -0.10294 0.06633 0.00883 -0.18886 11 1PY -0.08096 -0.01529 0.10631 0.16616 -0.10777 12 1PZ 0.05523 0.04110 0.21710 -0.09366 0.13594 13 4 C 1S 0.24803 0.24490 0.21664 -0.10296 0.25125 14 1PX 0.04001 -0.11842 0.02822 -0.04040 0.01313 15 1PY -0.09128 0.10390 -0.04533 0.15794 -0.19301 16 1PZ -0.07244 0.19134 0.01544 0.10690 0.01087 17 5 C 1S -0.12494 -0.10424 0.14073 0.22494 -0.20156 18 1PX -0.15437 0.24781 -0.07961 -0.08617 0.09536 19 1PY 0.01096 0.03765 0.13278 0.22526 0.14056 20 1PZ 0.05701 -0.05541 0.06823 0.05575 0.02508 21 6 H 1S 0.14673 -0.13529 -0.11755 -0.16165 -0.03249 22 7 H 1S -0.11403 -0.09549 -0.22365 -0.11316 0.07168 23 8 C 1S 0.11716 -0.10238 0.10609 0.23385 0.22382 24 1PX 0.14930 0.18709 0.07977 0.05420 -0.16056 25 1PY 0.16491 0.12522 -0.14809 -0.24075 0.06199 26 1PZ -0.02457 -0.02618 -0.08981 -0.00807 0.06816 27 9 C 1S 0.38116 0.24155 -0.05679 -0.21292 -0.22191 28 1PX -0.01228 0.06675 0.01688 -0.02968 -0.19254 29 1PY -0.01924 0.01886 -0.07954 -0.16617 -0.16778 30 1PZ 0.00508 -0.01461 -0.02971 0.00471 0.05321 31 10 C 1S -0.31141 0.27998 -0.15348 -0.17890 0.19394 32 1PX 0.02461 0.06901 -0.06537 -0.11077 0.22049 33 1PY -0.00452 0.03297 0.06529 0.10577 -0.00354 34 1PZ -0.00521 -0.01197 0.03779 0.04716 -0.05147 35 11 H 1S -0.12873 0.17405 -0.07911 -0.10076 0.18507 36 12 H 1S -0.13569 0.12306 -0.12210 -0.16441 0.14046 37 13 H 1S 0.16385 0.15365 -0.01660 -0.12190 -0.21775 38 14 H 1S 0.16889 0.10719 -0.07690 -0.18139 -0.15681 39 15 S 1S -0.20619 -0.03208 0.33605 -0.32243 -0.12939 40 1PX -0.16859 -0.03546 0.10738 -0.10157 -0.00091 41 1PY 0.01830 -0.13370 -0.11964 -0.06576 0.01583 42 1PZ -0.04122 -0.07916 -0.07498 -0.07505 -0.00420 43 1D 0 -0.01030 -0.01021 -0.01493 -0.01354 -0.00674 44 1D+1 -0.02131 -0.01444 0.00243 -0.01785 0.00644 45 1D-1 -0.01588 -0.00025 0.00449 -0.00826 0.00345 46 1D+2 0.02618 -0.01917 -0.02394 0.01467 0.00068 47 1D-2 0.00966 -0.01598 -0.02020 -0.00435 0.00978 48 16 O 1S -0.01907 0.25617 -0.15527 0.18159 0.10794 49 1PX 0.11372 -0.15403 -0.20987 0.02847 -0.07192 50 1PY -0.16433 0.06407 0.29280 -0.04508 -0.08717 51 1PZ 0.08133 -0.06981 -0.04284 -0.06748 -0.00156 52 17 O 1S 0.27988 0.00289 -0.27863 0.32379 0.14260 53 1PX -0.01272 -0.00890 0.08904 -0.11532 -0.08351 54 1PY 0.00491 -0.03309 -0.03329 -0.02637 -0.00357 55 1PZ -0.02166 -0.01507 -0.04763 0.00220 0.01412 56 18 H 1S 0.12994 0.13043 0.12260 -0.08680 0.21806 57 19 H 1S -0.06109 0.17733 -0.14115 0.09960 -0.19488 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S -0.01007 -0.06689 -0.14953 -0.06254 -0.01123 2 1PX 0.06775 0.16309 -0.00726 0.01637 -0.09720 3 1PY -0.02702 0.03020 0.05773 -0.32795 0.13630 4 1PZ -0.28444 -0.15455 -0.17361 0.02806 0.26965 5 2 C 1S -0.04725 0.08012 0.19701 -0.00159 0.02573 6 1PX -0.01373 0.17817 -0.24310 0.02538 0.00693 7 1PY -0.29316 -0.01640 0.11531 0.08683 0.05117 8 1PZ -0.04295 0.10261 0.05709 -0.31830 -0.06019 9 3 C 1S 0.00121 -0.01458 -0.11652 -0.14776 0.06288 10 1PX -0.24597 0.20073 -0.13360 0.00127 0.13953 11 1PY 0.17966 0.15784 0.03242 0.26875 0.03131 12 1PZ 0.04038 0.21670 0.12641 -0.24839 -0.03861 13 4 C 1S -0.08102 0.02299 0.14490 0.08115 -0.01923 14 1PX -0.01579 0.14151 0.00222 -0.15283 0.05492 15 1PY 0.25272 0.07594 -0.20193 0.10403 -0.26528 16 1PZ -0.25047 -0.09410 -0.03631 0.27464 0.14065 17 5 C 1S -0.14456 0.03847 0.15614 0.07247 -0.02417 18 1PX -0.08716 -0.07220 0.19029 -0.07091 -0.32628 19 1PY 0.15182 -0.24178 0.12801 -0.10721 0.12431 20 1PZ 0.03866 0.07900 -0.00716 -0.14029 0.05212 21 6 H 1S -0.15760 -0.10549 -0.13058 -0.19590 0.04838 22 7 H 1S -0.19784 0.01933 0.22350 -0.01195 0.03186 23 8 C 1S -0.03633 -0.10330 -0.17991 -0.05335 0.01231 24 1PX 0.01650 -0.18619 0.06559 -0.20770 -0.08133 25 1PY -0.11752 0.02598 -0.18730 0.01899 -0.23686 26 1PZ -0.02517 0.15308 -0.04297 -0.07818 -0.08044 27 9 C 1S 0.04698 0.08254 0.02609 0.03017 0.00246 28 1PX 0.16366 -0.00831 0.26601 -0.08247 0.26467 29 1PY 0.03906 0.27439 0.14166 0.23158 0.07270 30 1PZ -0.05936 0.07286 -0.08128 -0.01713 -0.13665 31 10 C 1S 0.10016 0.01936 -0.06198 0.01612 -0.00075 32 1PX 0.29857 -0.03762 -0.20734 -0.11207 0.35827 33 1PY 0.06034 -0.18362 0.28704 -0.10914 0.01782 34 1PZ -0.08132 0.02463 0.11835 -0.05629 -0.13196 35 11 H 1S 0.22800 -0.08504 -0.01475 -0.09330 0.21631 36 12 H 1S 0.07630 0.10418 -0.26474 0.05857 0.08183 37 13 H 1S 0.14136 0.01880 0.19654 -0.03297 0.21402 38 14 H 1S 0.00128 0.21348 0.03870 0.16952 -0.02912 39 15 S 1S -0.06420 -0.17380 -0.12011 0.01214 0.01958 40 1PX 0.04140 0.05319 0.04638 0.10782 0.14761 41 1PY 0.01132 -0.23611 0.05982 0.23035 -0.01381 42 1PZ 0.13040 -0.12903 0.13693 0.09825 -0.06164 43 1D 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0.00000 41 42 43 44 45 41 1PY 0.81344 42 1PZ 0.00000 1.04202 43 1D 0 0.00000 0.00000 0.04942 44 1D+1 0.00000 0.00000 0.00000 0.09374 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02413 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 0.08250 47 1D-2 0.00000 0.11417 48 16 O 1S 0.00000 0.00000 1.87986 49 1PX 0.00000 0.00000 0.00000 1.57593 50 1PY 0.00000 0.00000 0.00000 0.00000 1.54742 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 1.56969 52 17 O 1S 0.00000 1.88294 53 1PX 0.00000 0.00000 1.34707 54 1PY 0.00000 0.00000 0.00000 1.68038 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.74872 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 0.83076 57 19 H 1S 0.00000 0.84567 Gross orbital populations: 1 1 1 C 1S 1.11020 2 1PX 0.97543 3 1PY 0.95554 4 1PZ 1.02087 5 2 C 1S 1.13462 6 1PX 1.06509 7 1PY 1.11799 8 1PZ 1.10516 9 3 C 1S 1.09976 10 1PX 0.84700 11 1PY 1.02016 12 1PZ 0.87115 13 4 C 1S 1.12563 14 1PX 1.05471 15 1PY 1.05586 16 1PZ 1.03296 17 5 C 1S 1.11204 18 1PX 0.97907 19 1PY 0.97447 20 1PZ 0.98293 21 6 H 1S 0.85079 22 7 H 1S 0.81845 23 8 C 1S 1.08865 24 1PX 0.92476 25 1PY 0.94847 26 1PZ 0.94807 27 9 C 1S 1.12113 28 1PX 1.11269 29 1PY 1.07475 30 1PZ 1.07556 31 10 C 1S 1.12109 32 1PX 1.04333 33 1PY 1.14201 34 1PZ 1.01356 35 11 H 1S 0.84069 36 12 H 1S 0.84098 37 13 H 1S 0.83498 38 14 H 1S 0.83813 39 15 S 1S 1.85332 40 1PX 0.74006 41 1PY 0.81344 42 1PZ 1.04202 43 1D 0 0.04942 44 1D+1 0.09374 45 1D-1 0.02413 46 1D+2 0.08250 47 1D-2 0.11417 48 16 O 1S 1.87986 49 1PX 1.57593 50 1PY 1.54742 51 1PZ 1.56969 52 17 O 1S 1.88294 53 1PX 1.34707 54 1PY 1.68038 55 1PZ 1.74872 56 18 H 1S 0.83076 57 19 H 1S 0.84567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422857 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838077 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269170 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.048507 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850792 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818447 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.909950 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.384127 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319986 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840688 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840985 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.834982 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838126 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812808 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572908 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659115 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830761 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 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 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 0.845670 Mulliken charges: 1 1 C -0.062044 2 C -0.422857 3 C 0.161923 4 C -0.269170 5 C -0.048507 6 H 0.149208 7 H 0.181553 8 C 0.090050 9 C -0.384127 10 C -0.319986 11 H 0.159312 12 H 0.159015 13 H 0.165018 14 H 0.161874 15 S 1.187192 16 O -0.572908 17 O -0.659115 18 H 0.169239 19 H 0.154330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092286 2 C -0.241304 3 C 0.311132 4 C -0.099931 5 C -0.048507 8 C 0.090050 9 C -0.057235 10 C -0.001659 15 S 1.187192 16 O -0.572908 17 O -0.659115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6798 Y= 1.0858 Z= 0.5269 Tot= 3.8726 N-N= 3.511737683185D+02 E-N=-6.303178020544D+02 KE=-3.450137450239D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174527 -0.998869 2 O -1.114166 -0.984180 3 O -1.041109 -0.954154 4 O -1.010752 -0.992522 5 O -0.992461 -0.951953 6 O -0.904433 -0.877251 7 O -0.867467 -0.847380 8 O -0.801890 -0.734896 9 O -0.784104 -0.743132 10 O -0.712937 -0.711400 11 O -0.646226 -0.616849 12 O -0.640343 -0.558886 13 O -0.613167 -0.600641 14 O -0.600919 -0.537824 15 O -0.560755 -0.515342 16 O -0.549541 -0.450931 17 O -0.531069 -0.498979 18 O -0.525146 -0.499892 19 O -0.509946 -0.482194 20 O -0.484439 -0.402330 21 O -0.478045 -0.417310 22 O -0.474190 -0.393825 23 O -0.455945 -0.424797 24 O -0.436662 -0.417009 25 O -0.410876 -0.335305 26 O -0.400344 -0.293958 27 O -0.386195 -0.371325 28 O -0.366421 -0.359736 29 O -0.324179 -0.277817 30 V -0.011854 -0.278360 31 V -0.003016 -0.160078 32 V 0.013912 -0.209969 33 V 0.030766 -0.193800 34 V 0.046092 -0.141018 35 V 0.055480 -0.241739 36 V 0.111753 -0.212602 37 V 0.114670 -0.157888 38 V 0.126395 -0.216736 39 V 0.131042 -0.219388 40 V 0.135314 -0.214505 41 V 0.146369 -0.230087 42 V 0.184427 -0.243678 43 V 0.188305 -0.242816 44 V 0.194498 -0.178808 45 V 0.198028 -0.201188 46 V 0.202576 -0.146669 47 V 0.204927 -0.167533 48 V 0.205648 -0.227103 49 V 0.208905 -0.166615 50 V 0.211215 -0.218883 51 V 0.213726 -0.220988 52 V 0.215731 -0.260662 53 V 0.217627 -0.247156 54 V 0.226178 -0.246896 55 V 0.226773 -0.129019 56 V 0.231196 -0.117465 57 V 0.265777 -0.035470 Total kinetic energy from orbitals=-3.450137450239D+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 0.000004482 0.000003919 -0.000029199 2 6 0.000000164 0.000017456 -0.000030169 3 6 -0.000000887 0.000035375 -0.000050574 4 6 -0.000026864 0.000024393 -0.000040343 5 6 0.000120171 -0.000035741 -0.000029755 6 1 -0.000003389 0.000006241 -0.000004533 7 1 0.000002467 -0.000000076 -0.000003565 8 6 0.000027897 0.000006288 -0.000028709 9 6 0.000015788 -0.000009974 -0.000040652 10 6 -0.000065623 -0.000020320 0.000144162 11 1 -0.000021596 -0.000018168 0.000017713 12 1 -0.000007342 0.000004371 0.000017321 13 1 -0.000006607 -0.000003266 0.000000007 14 1 0.000003451 -0.000001372 -0.000006405 15 16 -0.000237998 -0.000029249 0.000089237 16 8 0.000015637 0.000099799 -0.000047558 17 8 0.000183785 -0.000085153 0.000051857 18 1 -0.000004075 0.000004914 -0.000006407 19 1 0.000000541 0.000000564 -0.000002426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237998 RMS 0.000055885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149217 RMS 0.000049687 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28035 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34151 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93169 RFO step: Lambda=-1.06825586D-05 EMin= 8.47246334D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00590779 RMS(Int)= 0.00001357 Iteration 2 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R4 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08757 R5 2.84732 0.00006 0.00000 0.00035 0.00035 2.84766 R6 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R7 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R8 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R9 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R10 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R11 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R12 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R13 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R14 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R15 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R16 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R17 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R18 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R19 3.20778 -0.00004 0.00000 -0.00014 -0.00014 3.20765 R20 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 A1 2.02687 0.00001 0.00000 -0.00009 -0.00010 2.02677 A2 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A3 2.18578 0.00000 0.00000 0.00001 0.00002 2.18579 A4 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A5 1.93857 -0.00002 0.00000 0.00029 0.00029 1.93886 A6 1.82427 -0.00010 0.00000 -0.00164 -0.00164 1.82263 A7 1.98340 0.00001 0.00000 0.00005 0.00006 1.98346 A8 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92562 A9 1.79785 0.00010 0.00000 0.00122 0.00122 1.79907 A10 1.89576 -0.00005 0.00000 -0.00107 -0.00107 1.89469 A11 2.00570 0.00001 0.00000 0.00018 0.00018 2.00589 A12 1.90070 -0.00007 0.00000 0.00016 0.00016 1.90086 A13 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99724 A14 1.85085 0.00012 0.00000 0.00086 0.00086 1.85171 A15 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A16 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A17 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A18 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A19 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A20 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A21 2.19249 0.00002 0.00000 0.00028 0.00029 2.19277 A22 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A23 2.13791 0.00007 0.00000 0.00022 0.00023 2.13814 A24 2.17960 -0.00004 0.00000 -0.00021 -0.00020 2.17940 A25 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15446 A26 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.15708 -0.00001 0.00000 -0.00003 -0.00004 2.15705 A29 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A30 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A31 1.68883 0.00004 0.00000 -0.00031 -0.00032 1.68851 A32 1.86225 -0.00009 0.00000 -0.00074 -0.00074 1.86151 A33 1.94746 -0.00002 0.00000 -0.00111 -0.00111 1.94636 A34 2.04201 -0.00004 0.00000 0.00016 0.00015 2.04216 D1 3.14023 -0.00003 0.00000 -0.00207 -0.00207 3.13816 D2 -0.88483 -0.00003 0.00000 -0.00164 -0.00163 -0.88646 D3 1.04249 0.00003 0.00000 -0.00094 -0.00094 1.04154 D4 0.03447 -0.00002 0.00000 0.00029 0.00029 0.03477 D5 2.29260 -0.00002 0.00000 0.00073 0.00073 2.29333 D6 -2.06327 0.00004 0.00000 0.00142 0.00142 -2.06185 D7 -0.00334 0.00002 0.00000 0.00410 0.00410 0.00076 D8 -3.11162 0.00000 0.00000 0.00164 0.00164 -3.10998 D9 3.09973 0.00001 0.00000 0.00156 0.00156 3.10129 D10 -0.00855 -0.00001 0.00000 -0.00090 -0.00090 -0.00945 D11 0.80417 -0.00003 0.00000 -0.00500 -0.00500 0.79917 D12 -2.34711 -0.00002 0.00000 -0.00258 -0.00258 -2.34969 D13 3.05965 -0.00004 0.00000 -0.00452 -0.00452 3.05513 D14 -0.09163 -0.00002 0.00000 -0.00210 -0.00210 -0.09373 D15 -1.14009 0.00003 0.00000 -0.00386 -0.00385 -1.14394 D16 1.99182 0.00005 0.00000 -0.00144 -0.00144 1.99038 D17 -0.99709 -0.00007 0.00000 -0.00518 -0.00518 -1.00227 D18 1.00967 -0.00010 0.00000 -0.00669 -0.00669 1.00298 D19 -3.12974 -0.00002 0.00000 -0.00429 -0.00429 -3.13403 D20 -1.12298 -0.00005 0.00000 -0.00581 -0.00581 -1.12879 D21 1.03046 -0.00009 0.00000 -0.00500 -0.00500 1.02546 D22 3.03722 -0.00012 0.00000 -0.00652 -0.00652 3.03071 D23 0.91233 0.00002 0.00000 -0.00117 -0.00118 0.91115 D24 -2.26021 0.00004 0.00000 0.00111 0.00111 -2.25910 D25 -3.10827 -0.00003 0.00000 -0.00211 -0.00211 -3.11039 D26 0.00237 -0.00001 0.00000 0.00017 0.00017 0.00254 D27 -1.09595 -0.00006 0.00000 -0.00171 -0.00171 -1.09766 D28 2.01470 -0.00004 0.00000 0.00058 0.00058 2.01528 D29 -0.93132 -0.00006 0.00000 -0.00548 -0.00548 -0.93680 D30 2.20985 -0.00007 0.00000 -0.00764 -0.00764 2.20221 D31 3.08467 -0.00002 0.00000 -0.00471 -0.00471 3.07996 D32 -0.05735 -0.00003 0.00000 -0.00687 -0.00687 -0.06422 D33 1.10916 -0.00010 0.00000 -0.00536 -0.00537 1.10379 D34 -2.03286 -0.00010 0.00000 -0.00753 -0.00753 -2.04039 D35 0.93864 -0.00003 0.00000 -0.00594 -0.00594 0.93270 D36 -1.09852 0.00000 0.00000 -0.00523 -0.00523 -1.10375 D37 3.07822 -0.00005 0.00000 -0.00556 -0.00556 3.07266 D38 0.08715 0.00007 0.00000 0.00783 0.00783 0.09498 D39 -3.04449 0.00005 0.00000 0.00535 0.00535 -3.03914 D40 -3.05401 0.00008 0.00000 0.01008 0.01008 -3.04392 D41 0.09754 0.00006 0.00000 0.00760 0.00760 0.10514 D42 -3.13741 0.00002 0.00000 0.00167 0.00167 -3.13574 D43 0.00512 -0.00001 0.00000 0.00087 0.00087 0.00599 D44 0.00370 0.00001 0.00000 -0.00080 -0.00080 0.00290 D45 -3.13695 -0.00001 0.00000 -0.00160 -0.00160 -3.13855 D46 -3.13231 -0.00001 0.00000 -0.00131 -0.00131 -3.13362 D47 0.01748 -0.00001 0.00000 -0.00148 -0.00148 0.01600 D48 -0.00161 0.00001 0.00000 0.00141 0.00141 -0.00020 D49 -3.13501 0.00001 0.00000 0.00124 0.00124 -3.13377 D50 0.05177 0.00006 0.00000 0.00774 0.00774 0.05951 D51 -1.88523 0.00015 0.00000 0.00902 0.00902 -1.87621 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.022970 0.001800 NO RMS Displacement 0.005906 0.001200 NO Predicted change in Energy=-5.347175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476812 -0.340179 1.714113 2 6 0 -0.303477 0.862141 0.844933 3 6 0 0.496443 -1.427244 -0.200981 4 6 0 -0.073828 -1.510360 1.192199 5 6 0 1.589877 -0.357286 -0.216506 6 1 0 0.799172 -2.398361 -0.640427 7 1 0 -0.652419 1.797953 1.317004 8 6 0 1.101692 0.944138 0.306807 9 6 0 1.804756 2.080042 0.305425 10 6 0 2.824615 -0.604741 -0.653389 11 1 0 3.613580 0.134955 -0.668202 12 1 0 3.141133 -1.567672 -1.030360 13 1 0 2.810311 2.157624 -0.082973 14 1 0 1.432987 3.014889 0.697682 15 16 0 -1.324820 0.483344 -0.688028 16 8 0 -0.534316 -0.960450 -1.102486 17 8 0 -2.685520 0.235478 -0.232274 18 1 0 -0.151991 -2.475073 1.671258 19 1 0 -0.942066 -0.215694 2.685030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493684 0.000000 3 C 2.407596 2.641040 0.000000 4 C 1.343173 2.408753 1.507669 0.000000 5 C 2.828212 2.489667 1.529918 2.466159 0.000000 6 H 3.377588 3.748733 1.108072 2.215669 2.229553 7 H 2.181775 1.104697 3.745138 3.360844 3.467650 8 C 2.474198 1.506919 2.499526 2.861874 1.485222 9 C 3.612122 2.493792 3.777458 4.148063 2.501829 10 C 4.071177 3.765857 2.510293 3.553493 1.332922 11 H 4.757361 4.261656 3.517856 4.445799 2.131128 12 H 4.704083 4.613681 2.775243 3.908839 2.129269 13 H 4.502635 3.497851 4.268395 4.837192 2.798582 14 H 3.992111 2.769714 4.627879 4.795093 3.497416 15 S 2.677236 1.880585 2.684131 3.012489 3.069927 16 O 2.884661 2.677231 1.446745 2.404169 2.379278 17 O 2.999699 2.688347 3.590336 3.449349 4.316322 18 H 2.159888 3.441330 2.241359 1.079944 3.329080 19 H 1.083807 2.226091 3.444738 2.158366 3.853530 6 7 8 9 10 6 H 0.000000 7 H 4.852597 0.000000 8 C 3.487272 2.196908 0.000000 9 C 4.686355 2.672186 1.335881 0.000000 10 C 2.705487 4.663170 2.507881 3.027788 0.000000 11 H 3.786734 4.990526 2.813361 2.828985 1.081589 12 H 2.515327 5.588254 3.500932 4.108046 1.081446 13 H 5.011230 3.752305 2.131632 1.080746 2.820681 14 H 5.612088 2.492671 2.133202 1.079823 4.106550 15 S 3.580200 2.490075 2.662704 3.651115 4.289865 16 O 2.014765 3.671058 2.879251 4.086326 3.407439 17 O 4.387115 2.995845 3.890474 4.884068 5.589714 18 H 2.500896 4.316789 3.889016 5.142317 4.214535 19 H 4.342189 2.451564 3.343367 4.298599 5.048197 11 12 13 14 15 11 H 0.000000 12 H 1.803692 0.000000 13 H 2.253647 3.858085 0.000000 14 H 3.861949 5.186884 1.800374 0.000000 15 S 4.950713 4.926316 4.502068 3.991793 0.000000 16 O 4.312025 3.725969 4.684904 4.786879 1.697414 17 O 6.314967 6.151275 5.824182 5.054903 1.456247 18 H 5.144399 4.355086 5.771866 5.796524 3.961564 19 H 5.667542 5.683703 5.232095 4.475165 3.465931 16 17 18 19 16 O 0.000000 17 O 2.610592 0.000000 18 H 3.183380 4.170047 0.000000 19 H 3.881520 3.428389 2.599374 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 -0.542850 -0.106380 1.719035 2 6 0 -0.334029 0.968128 0.702708 3 6 0 0.399193 -1.459300 -0.035582 4 6 0 -0.173961 -1.345310 1.354226 5 6 0 1.523426 -0.432359 -0.184390 6 1 0 0.673645 -2.487370 -0.344731 7 1 0 -0.655720 1.966752 1.048567 8 6 0 1.073206 0.939304 0.164504 9 6 0 1.809154 2.044720 0.019543 10 6 0 2.750627 -0.769739 -0.580410 11 1 0 3.560871 -0.061263 -0.687191 12 1 0 3.039068 -1.782027 -0.828604 13 1 0 2.816741 2.042405 -0.371323 14 1 0 1.464656 3.032743 0.286283 15 16 0 -1.365233 0.424242 -0.772896 16 8 0 -0.617037 -1.083222 -0.994182 17 8 0 -2.732822 0.276734 -0.294778 18 1 0 -0.280513 -2.237424 1.953440 19 1 0 -1.004755 0.155827 2.663773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620062 0.9798698 0.8647271 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 351.2050009995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000766 -0.000006 -0.000022 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340830810224E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9990 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 -0.000141653 -0.000106216 -0.000027663 2 6 0.000124915 0.000118400 -0.000090641 3 6 -0.000148569 -0.000105995 -0.000100649 4 6 0.000155525 0.000044970 0.000128579 5 6 -0.000008300 0.000040232 -0.000109365 6 1 -0.000030474 -0.000001565 -0.000018086 7 1 0.000043841 0.000005526 0.000004854 8 6 -0.000014825 0.000026550 0.000232232 9 6 -0.000040679 0.000013208 -0.000062718 10 6 0.000077796 -0.000041485 0.000109809 11 1 -0.000002147 -0.000001996 -0.000001825 12 1 -0.000001588 0.000005296 -0.000015068 13 1 -0.000009042 0.000000264 -0.000021456 14 1 -0.000000187 0.000000096 -0.000012919 15 16 -0.000058522 -0.000091825 -0.000024399 16 8 0.000080140 0.000111883 -0.000025162 17 8 -0.000023143 -0.000015402 0.000029393 18 1 -0.000024410 0.000000433 -0.000006558 19 1 0.000021322 -0.000002371 0.000011641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232232 RMS 0.000071247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087003 RMS 0.000028742 Search for a local minimum. Step number 2 out of a maximum of 114 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= -7.37D-06 DEPred=-5.35D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 5.0454D-01 9.7637D-02 Trust test= 1.38D+00 RLast= 3.25D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00405 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14082 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18169 0.20772 0.21708 Eigenvalues --- 0.24998 0.25032 0.28141 0.29059 0.30019 Eigenvalues --- 0.31330 0.32307 0.32805 0.33168 0.34250 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51683 0.58137 0.59150 Eigenvalues --- 0.93457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.49505808D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61181 -0.61181 Iteration 1 RMS(Cart)= 0.00699018 RMS(Int)= 0.00001501 Iteration 2 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R2 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R3 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R4 2.08757 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R5 2.84766 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R6 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55369 R7 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R8 2.89113 0.00008 -0.00028 0.00031 0.00003 2.89115 R9 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R10 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R11 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R12 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R13 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R14 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R15 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R16 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R17 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R18 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R19 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20734 R20 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 A1 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02673 A2 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A3 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A4 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A5 1.93886 0.00000 0.00018 0.00039 0.00057 1.93942 A6 1.82263 -0.00004 -0.00100 -0.00084 -0.00184 1.82079 A7 1.98346 -0.00003 0.00003 -0.00046 -0.00042 1.98303 A8 1.92562 0.00002 -0.00007 0.00025 0.00019 1.92580 A9 1.79907 0.00004 0.00074 0.00039 0.00113 1.80020 A10 1.89469 -0.00006 -0.00065 -0.00126 -0.00192 1.89278 A11 2.00589 0.00001 0.00011 0.00021 0.00033 2.00622 A12 1.90086 0.00002 0.00010 0.00105 0.00115 1.90201 A13 1.99724 0.00002 -0.00006 0.00037 0.00031 1.99755 A14 1.85171 0.00001 0.00053 -0.00002 0.00050 1.85221 A15 1.80318 -0.00001 0.00009 -0.00022 -0.00013 1.80306 A16 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A17 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19461 A18 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A19 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95396 A20 2.13595 0.00000 0.00004 0.00018 0.00022 2.13617 A21 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A22 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A23 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A24 2.17940 0.00000 -0.00012 -0.00005 -0.00017 2.17923 A25 2.15446 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A26 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A29 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A30 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A31 1.68851 0.00002 -0.00020 -0.00029 -0.00050 1.68800 A32 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A33 1.94636 0.00001 -0.00068 0.00019 -0.00049 1.94587 A34 2.04216 0.00001 0.00009 0.00044 0.00051 2.04267 D1 3.13816 0.00001 -0.00127 0.00146 0.00019 3.13835 D2 -0.88646 -0.00001 -0.00100 0.00138 0.00038 -0.88608 D3 1.04154 0.00002 -0.00058 0.00156 0.00098 1.04253 D4 0.03477 -0.00001 0.00018 -0.00014 0.00003 0.03480 D5 2.29333 -0.00003 0.00045 -0.00023 0.00022 2.29355 D6 -2.06185 -0.00001 0.00087 -0.00004 0.00082 -2.06103 D7 0.00076 -0.00004 0.00251 -0.00162 0.00089 0.00164 D8 -3.10998 0.00000 0.00100 0.00029 0.00130 -3.10869 D9 3.10129 -0.00002 0.00095 0.00011 0.00106 3.10235 D10 -0.00945 0.00002 -0.00055 0.00202 0.00147 -0.00798 D11 0.79917 0.00000 -0.00306 -0.00203 -0.00509 0.79408 D12 -2.34969 -0.00004 -0.00158 -0.00581 -0.00739 -2.35708 D13 3.05513 0.00000 -0.00276 -0.00174 -0.00450 3.05063 D14 -0.09373 -0.00004 -0.00129 -0.00552 -0.00680 -0.10053 D15 -1.14394 0.00003 -0.00236 -0.00142 -0.00378 -1.14772 D16 1.99038 -0.00001 -0.00088 -0.00520 -0.00608 1.98431 D17 -1.00227 -0.00003 -0.00317 -0.00200 -0.00516 -1.00743 D18 1.00298 -0.00001 -0.00410 -0.00188 -0.00598 0.99700 D19 -3.13403 -0.00003 -0.00262 -0.00193 -0.00455 -3.13858 D20 -1.12879 -0.00001 -0.00355 -0.00181 -0.00536 -1.13415 D21 1.02546 -0.00003 -0.00306 -0.00173 -0.00480 1.02067 D22 3.03071 -0.00001 -0.00399 -0.00162 -0.00561 3.02509 D23 0.91115 0.00003 -0.00072 0.00197 0.00125 0.91240 D24 -2.25910 0.00000 0.00068 0.00019 0.00086 -2.25824 D25 -3.11039 0.00002 -0.00129 0.00154 0.00025 -3.11013 D26 0.00254 -0.00002 0.00011 -0.00023 -0.00013 0.00242 D27 -1.09766 0.00003 -0.00104 0.00211 0.00107 -1.09659 D28 2.01528 0.00000 0.00035 0.00033 0.00069 2.01596 D29 -0.93680 -0.00004 -0.00335 -0.00261 -0.00596 -0.94276 D30 2.20221 -0.00005 -0.00468 -0.00511 -0.00978 2.19243 D31 3.07996 -0.00002 -0.00288 -0.00211 -0.00499 3.07497 D32 -0.06422 -0.00003 -0.00421 -0.00460 -0.00881 -0.07303 D33 1.10379 -0.00003 -0.00328 -0.00202 -0.00531 1.09848 D34 -2.04039 -0.00004 -0.00461 -0.00451 -0.00913 -2.04952 D35 0.93270 -0.00005 -0.00364 -0.00288 -0.00652 0.92618 D36 -1.10375 0.00000 -0.00320 -0.00192 -0.00511 -1.10886 D37 3.07266 -0.00003 -0.00340 -0.00222 -0.00563 3.06703 D38 0.09498 0.00002 0.00479 0.00277 0.00756 0.10254 D39 -3.03914 0.00006 0.00327 0.00665 0.00992 -3.02922 D40 -3.04392 0.00003 0.00617 0.00536 0.01153 -3.03239 D41 0.10514 0.00007 0.00465 0.00925 0.01390 0.11903 D42 -3.13574 0.00000 0.00102 0.00125 0.00227 -3.13347 D43 0.00599 0.00002 0.00053 0.00224 0.00277 0.00876 D44 0.00290 -0.00001 -0.00049 -0.00161 -0.00209 0.00081 D45 -3.13855 0.00001 -0.00098 -0.00061 -0.00159 -3.14014 D46 -3.13362 0.00004 -0.00080 0.00318 0.00238 -3.13124 D47 0.01600 0.00001 -0.00091 0.00161 0.00070 0.01670 D48 -0.00020 0.00000 0.00086 -0.00107 -0.00021 -0.00041 D49 -3.13377 -0.00003 0.00076 -0.00264 -0.00189 -3.13565 D50 0.05951 0.00005 0.00474 0.00293 0.00767 0.06718 D51 -1.87621 0.00005 0.00552 0.00291 0.00843 -1.86778 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028871 0.001800 NO RMS Displacement 0.006989 0.001200 NO Predicted change in Energy=-3.282612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475115 -0.342141 1.713458 2 6 0 -0.302157 0.862470 0.846964 3 6 0 0.494660 -1.424862 -0.206035 4 6 0 -0.074254 -1.511347 1.187672 5 6 0 1.590265 -0.357043 -0.216330 6 1 0 0.795494 -2.394931 -0.649076 7 1 0 -0.648999 1.797589 1.321899 8 6 0 1.101690 0.944895 0.305619 9 6 0 1.802649 2.082047 0.298133 10 6 0 2.827638 -0.607596 -0.643950 11 1 0 3.618480 0.130153 -0.652924 12 1 0 3.144489 -1.571209 -1.018871 13 1 0 2.806455 2.160245 -0.094627 14 1 0 1.430308 3.017703 0.687877 15 16 0 -1.329023 0.486418 -0.682917 16 8 0 -0.535020 -0.952739 -1.106065 17 8 0 -2.686425 0.231016 -0.221522 18 1 0 -0.153522 -2.477372 1.663882 19 1 0 -0.938293 -0.219791 2.685639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493925 0.000000 3 C 2.407738 2.641138 0.000000 4 C 1.343199 2.408948 1.507834 0.000000 5 C 2.826676 2.489793 1.529933 2.464602 0.000000 6 H 3.377863 3.748817 1.108070 2.216038 2.229779 7 H 2.182201 1.104677 3.745228 3.361162 3.467404 8 C 2.474830 1.506862 2.499205 2.862514 1.485322 9 C 3.614974 2.493751 3.776696 4.150485 2.501787 10 C 4.066449 3.765572 2.510474 3.548602 1.332939 11 H 4.751878 4.261144 3.517959 4.440563 2.131110 12 H 4.698698 4.613405 2.775557 3.902912 2.129292 13 H 4.505531 3.497754 4.267295 4.839769 2.798334 14 H 3.996374 2.769797 4.627191 4.798520 3.497440 15 S 2.675496 1.880532 2.684442 3.010750 3.074308 16 O 2.885503 2.676477 1.446788 2.405324 2.379773 17 O 2.993751 2.687960 3.586289 3.441670 4.316934 18 H 2.159882 3.441510 2.241541 1.079936 3.327429 19 H 1.083808 2.226362 3.444899 2.158376 3.851476 6 7 8 9 10 6 H 0.000000 7 H 4.852683 0.000000 8 C 3.487067 2.196548 0.000000 9 C 4.685605 2.672001 1.335857 0.000000 10 C 2.706326 4.662240 2.508148 3.028581 0.000000 11 H 3.787521 4.989153 2.813689 2.830484 1.081566 12 H 2.516554 5.587357 3.501155 4.108688 1.081439 13 H 5.010090 3.752096 2.131548 1.080741 2.821905 14 H 5.611331 2.492825 2.133223 1.079810 4.107199 15 S 3.580069 2.490159 2.663789 3.649091 4.298397 16 O 2.014702 3.670465 2.876228 4.080000 3.411765 17 O 4.382027 2.997900 3.890670 4.883456 5.593442 18 H 2.501440 4.317145 3.890031 5.145889 4.208261 19 H 4.342531 2.452204 3.344027 4.302489 5.041705 11 12 13 14 15 11 H 0.000000 12 H 1.803668 0.000000 13 H 2.256625 3.859048 0.000000 14 H 3.863132 5.187438 1.800368 0.000000 15 S 4.960404 4.935484 4.499995 3.987529 0.000000 16 O 4.316197 3.732144 4.677514 4.779660 1.697253 17 O 6.320451 6.154944 5.823208 5.053723 1.456247 18 H 5.137584 4.346858 5.775925 5.801461 3.958954 19 H 5.659739 5.676164 5.236181 4.481372 3.463895 16 17 18 19 16 O 0.000000 17 O 2.610026 0.000000 18 H 3.184753 4.160013 0.000000 19 H 3.882894 3.422101 2.599331 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 -0.542182 -0.114712 1.716842 2 6 0 -0.333616 0.965463 0.706132 3 6 0 0.399570 -1.457976 -0.045527 4 6 0 -0.173864 -1.351735 1.344958 5 6 0 1.525111 -0.431111 -0.184812 6 1 0 0.673428 -2.484283 -0.360989 7 1 0 -0.654509 1.962432 1.057405 8 6 0 1.072895 0.939500 0.166053 9 6 0 1.805917 2.046520 0.018740 10 6 0 2.755561 -0.768225 -0.570913 11 1 0 3.567075 -0.059955 -0.668814 12 1 0 3.045500 -1.779973 -0.819534 13 1 0 2.812185 2.046337 -0.375501 14 1 0 1.459691 3.033971 0.285304 15 16 0 -1.368242 0.428052 -0.769382 16 8 0 -0.614787 -1.074695 -1.003322 17 8 0 -2.733114 0.271091 -0.286535 18 1 0 -0.281353 -2.247258 1.938883 19 1 0 -1.003293 0.142395 2.663369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647877 0.9797891 0.8640382 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 351.2230238195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001845 -0.000014 -0.000438 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340868994489E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9990 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 -0.000022497 -0.000045859 -0.000018256 2 6 0.000080319 0.000007629 0.000041257 3 6 -0.000106043 -0.000067317 -0.000072303 4 6 0.000026622 0.000050895 0.000018950 5 6 0.000048127 0.000019880 0.000009070 6 1 -0.000032528 0.000015399 -0.000003817 7 1 0.000027346 -0.000014841 0.000029706 8 6 -0.000072890 -0.000021530 0.000050463 9 6 -0.000052712 0.000048473 -0.000131879 10 6 -0.000011630 0.000008965 0.000039217 11 1 0.000002589 0.000002019 0.000008739 12 1 -0.000007136 0.000009883 -0.000015265 13 1 0.000013714 -0.000007750 0.000019356 14 1 0.000019092 -0.000009797 0.000032452 15 16 0.000072840 -0.000108359 -0.000098178 16 8 0.000092992 0.000063039 0.000085244 17 8 -0.000096981 0.000042293 0.000011437 18 1 0.000011191 0.000002971 0.000000477 19 1 0.000007585 0.000004005 -0.000006671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131879 RMS 0.000048689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100181 RMS 0.000025198 Search for a local minimum. Step number 3 out of a maximum of 114 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 3 DE= -3.82D-06 DEPred=-3.28D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 5.0454D-01 1.1522D-01 Trust test= 1.16D+00 RLast= 3.84D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01559 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07321 Eigenvalues --- 0.08084 0.08217 0.10615 0.11806 0.12529 Eigenvalues --- 0.14169 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18126 0.20765 0.21833 Eigenvalues --- 0.25001 0.25069 0.28116 0.29081 0.30083 Eigenvalues --- 0.31338 0.32307 0.32811 0.33168 0.34400 Eigenvalues --- 0.35540 0.35803 0.35820 0.35904 0.36000 Eigenvalues --- 0.36014 0.37385 0.51665 0.58147 0.59152 Eigenvalues --- 0.93682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93347910D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19761 -0.20293 0.00532 Iteration 1 RMS(Cart)= 0.00274359 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R4 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R5 2.84756 -0.00008 -0.00002 -0.00022 -0.00024 2.84731 R6 3.55369 0.00006 -0.00002 0.00015 0.00013 3.55383 R7 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R8 2.89115 0.00003 0.00001 0.00012 0.00013 2.89129 R9 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R10 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R11 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R12 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R13 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R14 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R15 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R16 2.04055 0.00000 0.00000 -0.00001 -0.00002 2.04053 R17 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R18 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R19 3.20734 -0.00005 -0.00006 -0.00017 -0.00023 3.20711 R20 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 A1 2.02673 -0.00001 -0.00001 0.00010 0.00009 2.02682 A2 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A3 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A4 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A5 1.93942 0.00002 0.00011 0.00036 0.00047 1.93989 A6 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A7 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A8 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A9 1.80020 -0.00004 0.00022 -0.00064 -0.00043 1.79977 A10 1.89278 -0.00002 -0.00037 -0.00044 -0.00082 1.89196 A11 2.00622 0.00000 0.00006 0.00009 0.00015 2.00637 A12 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A13 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A14 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A15 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A16 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A17 2.19461 0.00000 -0.00001 0.00004 0.00003 2.19464 A18 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A19 1.95396 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A20 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A21 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A22 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A23 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A24 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A25 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A26 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A29 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A30 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A31 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A32 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A33 1.94587 0.00004 -0.00009 0.00060 0.00051 1.94638 A34 2.04267 0.00004 0.00010 0.00032 0.00042 2.04309 D1 3.13835 0.00001 0.00005 0.00013 0.00018 3.13853 D2 -0.88608 0.00001 0.00008 0.00028 0.00036 -0.88572 D3 1.04253 -0.00002 0.00020 -0.00027 -0.00007 1.04246 D4 0.03480 0.00001 0.00001 0.00008 0.00008 0.03488 D5 2.29355 0.00000 0.00004 0.00023 0.00027 2.29382 D6 -2.06103 -0.00002 0.00016 -0.00032 -0.00016 -2.06119 D7 0.00164 -0.00001 0.00015 0.00030 0.00045 0.00210 D8 -3.10869 -0.00001 0.00025 -0.00025 0.00000 -3.10869 D9 3.10235 -0.00001 0.00020 0.00035 0.00055 3.10290 D10 -0.00798 0.00000 0.00030 -0.00020 0.00010 -0.00788 D11 0.79408 -0.00002 -0.00098 -0.00181 -0.00279 0.79129 D12 -2.35708 -0.00002 -0.00145 -0.00238 -0.00383 -2.36091 D13 3.05063 -0.00002 -0.00086 -0.00169 -0.00256 3.04808 D14 -0.10053 -0.00002 -0.00133 -0.00227 -0.00360 -0.10413 D15 -1.14772 -0.00002 -0.00073 -0.00172 -0.00245 -1.15017 D16 1.98431 -0.00002 -0.00119 -0.00230 -0.00349 1.98081 D17 -1.00743 0.00001 -0.00099 -0.00006 -0.00106 -1.00848 D18 0.99700 0.00004 -0.00115 0.00056 -0.00058 0.99642 D19 -3.13858 -0.00001 -0.00088 -0.00015 -0.00103 -3.13961 D20 -1.13415 0.00003 -0.00103 0.00047 -0.00056 -1.13471 D21 1.02067 0.00002 -0.00092 0.00010 -0.00082 1.01985 D22 3.02509 0.00006 -0.00107 0.00073 -0.00035 3.02475 D23 0.91240 0.00000 0.00025 0.00007 0.00032 0.91272 D24 -2.25824 -0.00001 0.00016 0.00058 0.00074 -2.25749 D25 -3.11013 0.00001 0.00006 0.00012 0.00019 -3.10995 D26 0.00242 0.00001 -0.00003 0.00063 0.00061 0.00302 D27 -1.09659 0.00003 0.00022 0.00014 0.00036 -1.09622 D28 2.01596 0.00002 0.00013 0.00065 0.00078 2.01675 D29 -0.94276 -0.00001 -0.00115 -0.00160 -0.00275 -0.94551 D30 2.19243 0.00000 -0.00189 -0.00148 -0.00337 2.18905 D31 3.07497 -0.00001 -0.00096 -0.00156 -0.00252 3.07245 D32 -0.07303 -0.00001 -0.00170 -0.00144 -0.00314 -0.07617 D33 1.09848 0.00000 -0.00102 -0.00162 -0.00264 1.09584 D34 -2.04952 0.00001 -0.00176 -0.00150 -0.00326 -2.05278 D35 0.92618 -0.00003 -0.00126 -0.00049 -0.00175 0.92443 D36 -1.10886 0.00000 -0.00098 -0.00009 -0.00107 -1.10993 D37 3.06703 -0.00001 -0.00108 -0.00038 -0.00146 3.06557 D38 0.10254 0.00002 0.00145 0.00231 0.00377 0.10631 D39 -3.02922 0.00003 0.00193 0.00290 0.00484 -3.02438 D40 -3.03239 0.00002 0.00222 0.00219 0.00441 -3.02798 D41 0.11903 0.00002 0.00271 0.00278 0.00548 0.12451 D42 -3.13347 0.00000 0.00044 0.00027 0.00071 -3.13277 D43 0.00876 0.00001 0.00054 0.00045 0.00099 0.00975 D44 0.00081 0.00001 -0.00041 0.00041 0.00000 0.00081 D45 -3.14014 0.00002 -0.00031 0.00059 0.00028 -3.13986 D46 -3.13124 -0.00002 0.00048 -0.00056 -0.00009 -3.13133 D47 0.01670 0.00004 0.00015 0.00164 0.00178 0.01849 D48 -0.00041 -0.00002 -0.00005 -0.00121 -0.00126 -0.00167 D49 -3.13565 0.00003 -0.00038 0.00099 0.00061 -3.13504 D50 0.06718 0.00001 0.00147 0.00045 0.00193 0.06911 D51 -1.86778 -0.00001 0.00162 0.00017 0.00179 -1.86599 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011648 0.001800 NO RMS Displacement 0.002744 0.001200 NO Predicted change in Energy=-5.901715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474318 -0.343343 1.713447 2 6 0 -0.301548 0.862261 0.848207 3 6 0 0.493996 -1.424236 -0.207704 4 6 0 -0.074404 -1.512117 1.186080 5 6 0 1.590424 -0.357142 -0.215772 6 1 0 0.793925 -2.393839 -0.652275 7 1 0 -0.647470 1.796943 1.324629 8 6 0 1.101473 0.945058 0.305140 9 6 0 1.801244 2.082930 0.294289 10 6 0 2.828712 -0.608511 -0.640097 11 1 0 3.620096 0.128674 -0.646760 12 1 0 3.145792 -1.572193 -1.014611 13 1 0 2.804549 2.161197 -0.099752 14 1 0 1.429047 3.018741 0.683773 15 16 0 -1.329857 0.487925 -0.681212 16 8 0 -0.535190 -0.949948 -1.106985 17 8 0 -2.686847 0.231601 -0.218980 18 1 0 -0.153715 -2.478636 1.661259 19 1 0 -0.936591 -0.221862 2.686151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493978 0.000000 3 C 2.407651 2.641195 0.000000 4 C 1.343160 2.409030 1.507792 0.000000 5 C 2.825815 2.489689 1.530003 2.463901 0.000000 6 H 3.377812 3.748826 1.108030 2.216073 2.230040 7 H 2.182198 1.104659 3.745262 3.361172 3.467144 8 C 2.475161 1.506733 2.499119 2.862945 1.485311 9 C 3.616489 2.493711 3.776389 4.151833 2.501711 10 C 4.064417 3.765202 2.510631 3.546760 1.332890 11 H 4.749485 4.260559 3.518068 4.438562 2.131042 12 H 4.696548 4.613112 2.775790 3.900809 2.129240 13 H 4.506815 3.497671 4.266807 4.840969 2.798141 14 H 3.998329 2.769910 4.626997 4.800141 3.497401 15 S 2.675322 1.880604 2.684588 3.010500 3.075519 16 O 2.885569 2.676091 1.446678 2.405515 2.379898 17 O 2.993346 2.688173 3.586041 3.440873 4.317601 18 H 2.159858 3.441584 2.241498 1.079928 3.326560 19 H 1.083793 2.226351 3.444805 2.158318 3.850358 6 7 8 9 10 6 H 0.000000 7 H 4.852672 0.000000 8 C 3.487042 2.196330 0.000000 9 C 4.685311 2.672001 1.335871 0.000000 10 C 2.707009 4.661566 2.508068 3.028634 0.000000 11 H 3.788185 4.988147 2.813549 2.830709 1.081562 12 H 2.517472 5.586766 3.501076 4.108643 1.081426 13 H 5.009615 3.752063 2.131526 1.080748 2.822028 14 H 5.611099 2.493072 2.133267 1.079801 4.107147 15 S 3.579923 2.490498 2.663312 3.646840 4.300879 16 O 2.014480 3.670254 2.874685 4.076867 3.413268 17 O 4.381376 2.998681 3.890385 4.881991 5.595044 18 H 2.501531 4.317139 3.890532 5.147656 4.205767 19 H 4.342495 2.452123 3.344341 4.304511 5.038941 11 12 13 14 15 11 H 0.000000 12 H 1.803671 0.000000 13 H 2.257318 3.858965 0.000000 14 H 3.863095 5.187330 1.800361 0.000000 15 S 4.963093 4.938287 4.497917 3.984943 0.000000 16 O 4.317597 3.734347 4.674142 4.776562 1.697132 17 O 6.322273 6.156816 5.821769 5.052099 1.456291 18 H 5.134849 4.343808 5.777590 5.803600 3.958657 19 H 5.656374 5.673172 5.237972 4.484113 3.463753 16 17 18 19 16 O 0.000000 17 O 2.610410 0.000000 18 H 3.185213 4.159019 0.000000 19 H 3.883183 3.421814 2.599294 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 -0.541490 -0.120558 1.716376 2 6 0 -0.333772 0.963115 0.709163 3 6 0 0.400291 -1.457596 -0.050589 4 6 0 -0.173025 -1.356216 1.340263 5 6 0 1.525819 -0.429980 -0.185130 6 1 0 0.674157 -2.482697 -0.369797 7 1 0 -0.654641 1.958786 1.064062 8 6 0 1.072052 0.939642 0.167545 9 6 0 1.803039 2.047903 0.019333 10 6 0 2.757503 -0.765681 -0.568344 11 1 0 3.568981 -0.056827 -0.662189 12 1 0 3.048542 -1.776676 -0.818680 13 1 0 2.808887 2.049315 -0.375993 14 1 0 1.456105 3.034612 0.287687 15 16 0 -1.369071 0.429849 -0.767474 16 8 0 -0.613641 -1.070844 -1.007273 17 8 0 -2.733524 0.269912 -0.284286 18 1 0 -0.279952 -2.253726 1.931268 19 1 0 -1.002114 0.133306 2.663997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654358 0.9798864 0.8638732 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 351.2296908095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001223 -0.000029 -0.000338 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876732802E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9990 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 -0.000019724 0.000026599 -0.000002959 2 6 0.000007712 -0.000019158 0.000078037 3 6 -0.000035932 -0.000029545 -0.000053216 4 6 0.000016718 -0.000001263 0.000029305 5 6 0.000004769 -0.000001915 -0.000024580 6 1 -0.000003842 0.000008526 -0.000004491 7 1 0.000004634 -0.000012928 0.000024552 8 6 -0.000023434 0.000002406 0.000012400 9 6 0.000003813 0.000009292 0.000002231 10 6 0.000017788 -0.000001645 -0.000006132 11 1 0.000008446 0.000001527 0.000009065 12 1 0.000000922 0.000001352 -0.000004094 13 1 -0.000003529 0.000003702 -0.000018933 14 1 -0.000001924 0.000000487 -0.000010652 15 16 0.000032222 -0.000074206 -0.000087391 16 8 0.000026236 0.000045647 0.000053388 17 8 -0.000033046 0.000039173 0.000000318 18 1 0.000003886 -0.000003107 0.000004592 19 1 -0.000005714 0.000005057 -0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087391 RMS 0.000026382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056970 RMS 0.000016199 Search for a local minimum. Step number 4 out of a maximum of 114 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 3 4 DE= -7.74D-07 DEPred=-5.90D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03463 0.04937 0.05121 0.05351 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12531 Eigenvalues --- 0.14166 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17968 0.21014 0.21552 Eigenvalues --- 0.24945 0.25040 0.28062 0.29032 0.30750 Eigenvalues --- 0.31251 0.32017 0.32809 0.33168 0.34243 Eigenvalues --- 0.35546 0.35804 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51981 0.58138 0.59466 Eigenvalues --- 0.93449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.07470498D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45462 -0.32733 -0.31978 0.19249 Iteration 1 RMS(Cart)= 0.00200086 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R4 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R5 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R6 3.55383 0.00006 0.00014 0.00016 0.00029 3.55412 R7 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R8 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89140 R9 2.09387 -0.00001 -0.00003 -0.00002 -0.00006 2.09382 R10 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R11 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R12 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R13 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R14 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R15 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R16 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R17 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R18 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R19 3.20711 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R20 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 A1 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A2 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A3 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A4 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A5 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A6 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82066 A7 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A8 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A9 1.79977 -0.00004 -0.00028 -0.00053 -0.00082 1.79895 A10 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A11 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A12 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A13 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A14 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A15 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A16 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A17 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A18 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A19 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A20 2.13637 0.00002 0.00011 0.00006 0.00016 2.13654 A21 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A22 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A23 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A24 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A25 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A26 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A29 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A30 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A32 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A33 1.94638 0.00003 0.00038 0.00032 0.00070 1.94708 A34 2.04309 0.00003 0.00023 0.00017 0.00040 2.04349 D1 3.13853 0.00001 0.00050 -0.00011 0.00040 3.13893 D2 -0.88572 0.00002 0.00053 0.00018 0.00070 -0.88501 D3 1.04246 -0.00002 0.00028 -0.00025 0.00003 1.04249 D4 0.03488 0.00001 -0.00001 0.00024 0.00023 0.03511 D5 2.29382 0.00001 0.00001 0.00053 0.00054 2.29436 D6 -2.06119 -0.00002 -0.00024 0.00010 -0.00014 -2.06133 D7 0.00210 -0.00001 -0.00047 0.00024 -0.00023 0.00187 D8 -3.10869 0.00000 -0.00015 -0.00007 -0.00022 -3.10891 D9 3.10290 -0.00001 0.00009 -0.00013 -0.00005 3.10285 D10 -0.00788 0.00000 0.00041 -0.00045 -0.00005 -0.00793 D11 0.79129 0.00000 -0.00095 -0.00085 -0.00180 0.78949 D12 -2.36091 -0.00001 -0.00219 -0.00106 -0.00325 -2.36416 D13 3.04808 0.00000 -0.00087 -0.00077 -0.00164 3.04644 D14 -0.10413 -0.00001 -0.00210 -0.00099 -0.00309 -0.10722 D15 -1.15017 -0.00001 -0.00085 -0.00088 -0.00173 -1.15190 D16 1.98081 -0.00002 -0.00209 -0.00109 -0.00318 1.97763 D17 -1.00848 0.00001 -0.00014 0.00021 0.00006 -1.00842 D18 0.99642 0.00003 0.00026 0.00049 0.00076 0.99717 D19 -3.13961 0.00000 -0.00022 0.00029 0.00007 -3.13954 D20 -1.13471 0.00002 0.00018 0.00058 0.00076 -1.13395 D21 1.01985 0.00002 -0.00002 0.00033 0.00031 1.02016 D22 3.02475 0.00004 0.00038 0.00062 0.00100 3.02575 D23 0.91272 0.00000 0.00053 -0.00007 0.00046 0.91318 D24 -2.25749 0.00000 0.00023 0.00022 0.00046 -2.25704 D25 -3.10995 0.00001 0.00052 -0.00013 0.00039 -3.10956 D26 0.00302 0.00000 0.00023 0.00016 0.00039 0.00341 D27 -1.09622 0.00002 0.00063 -0.00010 0.00053 -1.09570 D28 2.01675 0.00001 0.00033 0.00019 0.00052 2.01727 D29 -0.94551 0.00001 -0.00096 -0.00059 -0.00155 -0.94706 D30 2.18905 0.00001 -0.00131 -0.00075 -0.00206 2.18699 D31 3.07245 0.00000 -0.00087 -0.00061 -0.00148 3.07096 D32 -0.07617 0.00000 -0.00123 -0.00077 -0.00199 -0.07817 D33 1.09584 0.00001 -0.00084 -0.00069 -0.00153 1.09431 D34 -2.05278 0.00001 -0.00119 -0.00085 -0.00204 -2.05482 D35 0.92443 -0.00001 -0.00048 0.00014 -0.00034 0.92409 D36 -1.10993 -0.00001 -0.00013 0.00018 0.00005 -1.10988 D37 3.06557 0.00000 -0.00031 0.00019 -0.00012 3.06545 D38 0.10631 0.00001 0.00117 0.00103 0.00219 0.10850 D39 -3.02438 0.00002 0.00243 0.00125 0.00368 -3.02070 D40 -3.02798 0.00001 0.00153 0.00119 0.00272 -3.02526 D41 0.12451 0.00002 0.00280 0.00141 0.00421 0.12873 D42 -3.13277 0.00001 0.00029 0.00059 0.00088 -3.13189 D43 0.00975 0.00000 0.00064 -0.00003 0.00061 0.01036 D44 0.00081 0.00001 -0.00011 0.00041 0.00029 0.00110 D45 -3.13986 0.00000 0.00023 -0.00021 0.00003 -3.13984 D46 -3.13133 0.00002 0.00052 0.00081 0.00133 -3.13000 D47 0.01849 0.00000 0.00119 -0.00036 0.00082 0.01931 D48 -0.00167 0.00001 -0.00087 0.00057 -0.00030 -0.00197 D49 -3.13504 -0.00001 -0.00020 -0.00061 -0.00081 -3.13585 D50 0.06911 -0.00001 0.00036 -0.00024 0.00012 0.06923 D51 -1.86599 -0.00001 0.00015 -0.00021 -0.00006 -1.86605 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008537 0.001800 NO RMS Displacement 0.002001 0.001200 NO Predicted change in Energy=-2.861920D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473985 -0.344486 1.713706 2 6 0 -0.301089 0.861854 0.849574 3 6 0 0.493679 -1.423977 -0.208576 4 6 0 -0.074354 -1.512900 1.185328 5 6 0 1.590613 -0.357304 -0.215298 6 1 0 0.793054 -2.393203 -0.654266 7 1 0 -0.646498 1.796083 1.327231 8 6 0 1.101438 0.944976 0.305329 9 6 0 1.800184 2.083471 0.291766 10 6 0 2.829457 -0.609079 -0.637746 11 1 0 3.621250 0.127695 -0.642625 12 1 0 3.146703 -1.572749 -1.012134 13 1 0 2.802685 2.162101 -0.104270 14 1 0 1.427763 3.019546 0.680375 15 16 0 -1.329666 0.489315 -0.680296 16 8 0 -0.535282 -0.948230 -1.107202 17 8 0 -2.686977 0.233856 -0.218452 18 1 0 -0.153643 -2.479786 1.659774 19 1 0 -0.936014 -0.223682 2.686607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493946 0.000000 3 C 2.407663 2.641280 0.000000 4 C 1.343160 2.409065 1.507825 0.000000 5 C 2.825560 2.489746 1.530065 2.463589 0.000000 6 H 3.377857 3.748877 1.108000 2.216175 2.230174 7 H 2.182009 1.104648 3.745330 3.361079 3.467151 8 C 2.475520 1.506716 2.499082 2.863222 1.485355 9 C 3.617836 2.493762 3.776174 4.152858 2.501683 10 C 4.063505 3.765114 2.510798 3.545788 1.332887 11 H 4.748284 4.260327 3.518207 4.437392 2.131037 12 H 4.695552 4.613081 2.776035 3.899695 2.129241 13 H 4.508280 3.497695 4.266420 4.842112 2.798007 14 H 4.000142 2.770053 4.626840 4.801500 3.497409 15 S 2.675567 1.880760 2.684733 3.010851 3.075876 16 O 2.885444 2.675860 1.446591 2.405618 2.379940 17 O 2.994169 2.688406 3.586793 3.442028 4.318247 18 H 2.159869 3.441617 2.241538 1.079933 3.326148 19 H 1.083790 2.226255 3.444825 2.158329 3.850033 6 7 8 9 10 6 H 0.000000 7 H 4.852706 0.000000 8 C 3.487028 2.196349 0.000000 9 C 4.685072 2.672272 1.335889 0.000000 10 C 2.707454 4.661353 2.508093 3.028733 0.000000 11 H 3.788635 4.987737 2.813541 2.830976 1.081571 12 H 2.518110 5.586594 3.501108 4.108675 1.081420 13 H 5.009182 3.752337 2.131526 1.080757 2.822189 14 H 5.610880 2.493561 2.133304 1.079792 4.107203 15 S 3.579878 2.490888 2.662584 3.644475 4.301928 16 O 2.014342 3.670162 2.873731 4.074644 3.414218 17 O 4.382008 2.998874 3.890004 4.880166 5.596195 18 H 2.501702 4.317007 3.890854 5.149001 4.204406 19 H 4.342572 2.451769 3.344766 4.306391 5.037721 11 12 13 14 15 11 H 0.000000 12 H 1.803675 0.000000 13 H 2.258025 3.858972 0.000000 14 H 3.863226 5.187342 1.800359 0.000000 15 S 4.964247 4.939645 4.495147 3.982073 0.000000 16 O 4.318588 3.735782 4.671408 4.774120 1.697006 17 O 6.323363 6.158374 5.819584 5.049658 1.456315 18 H 5.133207 4.342130 5.779173 5.805405 3.959106 19 H 5.654724 5.671794 5.240117 4.486751 3.464010 16 17 18 19 16 O 0.000000 17 O 2.610938 0.000000 18 H 3.185510 4.160454 0.000000 19 H 3.883110 3.422657 2.599327 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 -0.541164 -0.126053 1.716359 2 6 0 -0.334315 0.960688 0.712326 3 6 0 0.401334 -1.457390 -0.054540 4 6 0 -0.171776 -1.360364 1.336743 5 6 0 1.526372 -0.428696 -0.185611 6 1 0 0.675648 -2.481338 -0.376944 7 1 0 -0.655649 1.955029 1.070486 8 6 0 1.071063 0.939834 0.169490 9 6 0 1.799989 2.049402 0.020737 10 6 0 2.758929 -0.762640 -0.567543 11 1 0 3.570122 -0.053024 -0.658128 12 1 0 3.051107 -1.772832 -0.819763 13 1 0 2.805055 2.052703 -0.376586 14 1 0 1.451887 3.035402 0.290147 15 16 0 -1.369282 0.431113 -0.766069 16 8 0 -0.612681 -1.068181 -1.010006 17 8 0 -2.733891 0.269725 -0.283731 18 1 0 -0.277845 -2.259607 1.925272 19 1 0 -1.001830 0.124825 2.664752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654110 0.9799939 0.8638253 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 351.2281128755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001110 0.000000 -0.000368 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880397810E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9990 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 0.000005465 0.000032108 -0.000013919 2 6 0.000003228 -0.000022030 0.000067040 3 6 0.000018034 0.000017291 0.000000316 4 6 -0.000007135 -0.000015527 0.000002956 5 6 -0.000002283 -0.000010129 0.000000113 6 1 0.000007647 0.000001112 -0.000000916 7 1 -0.000000771 -0.000004707 0.000003766 8 6 -0.000006733 0.000014529 -0.000030695 9 6 -0.000009200 -0.000007700 -0.000007761 10 6 0.000007046 -0.000005214 0.000007232 11 1 0.000001339 0.000002136 -0.000002721 12 1 -0.000000217 0.000000716 -0.000004859 13 1 0.000000443 -0.000000798 0.000001315 14 1 0.000000674 -0.000002555 0.000004285 15 16 -0.000010101 -0.000033850 -0.000033830 16 8 -0.000028607 0.000016736 0.000012358 17 8 0.000027691 0.000019195 -0.000007868 18 1 0.000001937 0.000000602 0.000000803 19 1 -0.000008459 -0.000001916 0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067040 RMS 0.000015616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031672 RMS 0.000007736 Search for a local minimum. Step number 5 out of a maximum of 114 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 3 4 5 DE= -3.67D-07 DEPred=-2.86D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01330 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03576 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08008 0.08243 0.10672 0.11615 0.12301 Eigenvalues --- 0.14084 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17898 0.20807 0.21302 Eigenvalues --- 0.24961 0.25044 0.28104 0.28824 0.30712 Eigenvalues --- 0.31336 0.32047 0.32816 0.33168 0.34137 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37522 0.51965 0.58226 0.59403 Eigenvalues --- 0.94184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.82227945D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28465 -0.25260 -0.13418 0.11788 -0.01575 Iteration 1 RMS(Cart)= 0.00036530 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R4 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R5 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R6 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R7 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R8 2.89140 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R9 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R10 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R11 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R12 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R13 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R14 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R15 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R17 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R18 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R19 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R20 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 A1 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A2 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A3 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A4 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A5 1.94036 0.00001 0.00010 0.00011 0.00020 1.94056 A6 1.82066 0.00001 0.00019 -0.00001 0.00018 1.82084 A7 1.98297 0.00000 0.00006 0.00001 0.00006 1.98303 A8 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A9 1.79895 -0.00002 -0.00034 -0.00013 -0.00048 1.79848 A10 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A11 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A12 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A13 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A14 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A15 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A16 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A17 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A18 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A19 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A20 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A21 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A22 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A23 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A24 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A25 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A26 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A32 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A33 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A34 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 D1 3.13893 0.00000 0.00007 0.00008 0.00015 3.13907 D2 -0.88501 0.00001 0.00015 0.00021 0.00035 -0.88466 D3 1.04249 0.00000 -0.00011 0.00009 -0.00002 1.04247 D4 0.03511 0.00000 0.00007 0.00012 0.00018 0.03529 D5 2.29436 0.00001 0.00015 0.00024 0.00039 2.29474 D6 -2.06133 0.00000 -0.00011 0.00012 0.00002 -2.06131 D7 0.00187 0.00000 -0.00008 -0.00015 -0.00022 0.00165 D8 -3.10891 0.00000 -0.00017 0.00005 -0.00013 -3.10904 D9 3.10285 0.00000 -0.00008 -0.00018 -0.00026 3.10259 D10 -0.00793 0.00000 -0.00017 0.00001 -0.00016 -0.00809 D11 0.78949 -0.00001 -0.00016 -0.00021 -0.00037 0.78912 D12 -2.36416 0.00000 -0.00033 -0.00011 -0.00045 -2.36461 D13 3.04644 0.00000 -0.00016 -0.00008 -0.00024 3.04620 D14 -0.10722 0.00000 -0.00033 0.00002 -0.00031 -0.10753 D15 -1.15190 -0.00001 -0.00025 -0.00018 -0.00042 -1.15232 D16 1.97763 -0.00001 -0.00042 -0.00008 -0.00050 1.97714 D17 -1.00842 0.00000 0.00043 0.00009 0.00052 -1.00789 D18 0.99717 0.00001 0.00070 0.00009 0.00079 0.99796 D19 -3.13954 0.00000 0.00038 0.00008 0.00046 -3.13908 D20 -1.13395 0.00001 0.00066 0.00007 0.00072 -1.13322 D21 1.02016 0.00001 0.00047 0.00016 0.00063 1.02079 D22 3.02575 0.00001 0.00074 0.00015 0.00089 3.02664 D23 0.91318 0.00000 0.00000 0.00011 0.00011 0.91329 D24 -2.25704 0.00000 0.00008 -0.00007 0.00002 -2.25702 D25 -3.10956 0.00000 0.00006 0.00001 0.00007 -3.10949 D26 0.00341 0.00000 0.00015 -0.00017 -0.00002 0.00339 D27 -1.09570 0.00000 0.00003 0.00003 0.00005 -1.09565 D28 2.01727 0.00000 0.00011 -0.00015 -0.00004 2.01723 D29 -0.94706 0.00000 -0.00001 -0.00013 -0.00014 -0.94720 D30 2.18699 0.00000 0.00018 -0.00029 -0.00011 2.18688 D31 3.07096 0.00000 -0.00007 -0.00007 -0.00014 3.07082 D32 -0.07817 0.00000 0.00012 -0.00023 -0.00011 -0.07828 D33 1.09431 0.00000 -0.00006 -0.00013 -0.00019 1.09412 D34 -2.05482 0.00000 0.00013 -0.00029 -0.00016 -2.05498 D35 0.92409 0.00001 0.00042 0.00019 0.00061 0.92470 D36 -1.10988 0.00000 0.00042 0.00015 0.00057 -1.10930 D37 3.06545 0.00001 0.00041 0.00019 0.00060 3.06605 D38 0.10850 0.00001 0.00010 0.00019 0.00028 0.10879 D39 -3.02070 0.00000 0.00027 0.00008 0.00036 -3.02034 D40 -3.02526 0.00001 -0.00010 0.00036 0.00025 -3.02501 D41 0.12873 0.00000 0.00007 0.00025 0.00033 0.12905 D42 -3.13189 0.00000 0.00007 -0.00010 -0.00004 -3.13192 D43 0.01036 0.00000 -0.00006 0.00025 0.00019 0.01055 D44 0.00110 0.00000 0.00029 -0.00029 0.00000 0.00110 D45 -3.13984 0.00000 0.00015 0.00007 0.00022 -3.13962 D46 -3.13000 0.00000 0.00011 -0.00009 0.00003 -3.12997 D47 0.01931 0.00000 0.00020 0.00003 0.00023 0.01954 D48 -0.00197 0.00000 -0.00008 0.00003 -0.00005 -0.00203 D49 -3.13585 0.00001 0.00000 0.00015 0.00015 -3.13570 D50 0.06923 -0.00001 -0.00056 -0.00021 -0.00077 0.06847 D51 -1.86605 0.00000 -0.00068 -0.00011 -0.00079 -1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002341 0.001800 NO RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-4.604375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474004 -0.344720 1.713836 2 6 0 -0.301018 0.861685 0.849900 3 6 0 0.493733 -1.424047 -0.208472 4 6 0 -0.074254 -1.513094 1.185446 5 6 0 1.590646 -0.357363 -0.215205 6 1 0 0.793157 -2.393219 -0.654244 7 1 0 -0.646427 1.795822 1.327725 8 6 0 1.101388 0.944922 0.305353 9 6 0 1.799943 2.083515 0.291416 10 6 0 2.829517 -0.609095 -0.637622 11 1 0 3.621273 0.127727 -0.642524 12 1 0 3.146776 -1.572710 -1.012142 13 1 0 2.802343 2.162227 -0.104861 14 1 0 1.427521 3.019557 0.680098 15 16 0 -1.329260 0.489554 -0.680404 16 8 0 -0.535382 -0.948317 -1.106944 17 8 0 -2.686899 0.235095 -0.219036 18 1 0 -0.153497 -2.480010 1.659841 19 1 0 -0.936237 -0.224025 2.686665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.407640 2.641278 0.000000 4 C 1.343166 2.409064 1.507828 0.000000 5 C 2.825621 2.489762 1.530058 2.463621 0.000000 6 H 3.377846 3.748875 1.107998 2.216185 2.230124 7 H 2.181910 1.104643 3.745320 3.361034 3.467179 8 C 2.475653 1.506719 2.499055 2.863310 1.485362 9 C 3.618070 2.493754 3.776117 4.153011 2.501670 10 C 4.063557 3.765125 2.510817 3.545797 1.332895 11 H 4.748361 4.260328 3.518225 4.437420 2.131047 12 H 4.695632 4.613108 2.776080 3.899741 2.129253 13 H 4.508535 3.497689 4.266354 4.842282 2.797985 14 H 4.000346 2.770034 4.626784 4.801628 3.497393 15 S 2.675792 1.880849 2.684752 3.011152 3.075634 16 O 2.885289 2.675868 1.446599 2.405548 2.380004 17 O 2.994842 2.688431 3.587378 3.443057 4.318380 18 H 2.159885 3.441612 2.241552 1.079933 3.326178 19 H 1.083800 2.226202 3.444805 2.158326 3.850164 6 7 8 9 10 6 H 0.000000 7 H 4.852696 0.000000 8 C 3.486979 2.196390 0.000000 9 C 4.684980 2.672345 1.335877 0.000000 10 C 2.707423 4.661373 2.508108 3.028743 0.000000 11 H 3.788608 4.987754 2.813557 2.831006 1.081577 12 H 2.518104 5.586624 3.501126 4.108674 1.081421 13 H 5.009066 3.752408 2.131515 1.080758 2.822198 14 H 5.610795 2.493633 2.133285 1.079790 4.107200 15 S 3.579904 2.491020 2.662165 3.643769 4.301661 16 O 2.014371 3.670183 2.873666 4.074452 3.414364 17 O 4.382719 2.998643 3.889724 4.879443 5.596313 18 H 2.501734 4.316946 3.890955 5.149201 4.204406 19 H 4.342565 2.451630 3.344996 4.306813 5.037863 11 12 13 14 15 11 H 0.000000 12 H 1.803677 0.000000 13 H 2.258079 3.858957 0.000000 14 H 3.863232 5.187333 1.800364 0.000000 15 S 4.963882 4.939421 4.494355 3.981422 0.000000 16 O 4.318720 3.735926 4.671195 4.773943 1.696953 17 O 6.323283 6.158647 5.818818 5.048774 1.456295 18 H 5.133232 4.342175 5.779406 5.805579 3.959479 19 H 5.654921 5.671958 5.240592 4.487147 3.464220 16 17 18 19 16 O 0.000000 17 O 2.611105 0.000000 18 H 3.185438 4.161742 0.000000 19 H 3.882879 3.423259 2.599330 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 -0.541118 -0.127377 1.716508 2 6 0 -0.334553 0.960016 0.713198 3 6 0 0.401732 -1.457390 -0.055166 4 6 0 -0.171278 -1.361355 1.336230 5 6 0 1.526445 -0.428296 -0.185798 6 1 0 0.676372 -2.481054 -0.378191 7 1 0 -0.656153 1.954012 1.072058 8 6 0 1.070680 0.939923 0.169951 9 6 0 1.799089 2.049832 0.021330 10 6 0 2.759103 -0.761646 -0.567949 11 1 0 3.570051 -0.051705 -0.658256 12 1 0 3.051572 -1.771588 -0.820835 13 1 0 2.804032 2.053679 -0.376304 14 1 0 1.450719 3.035571 0.291334 15 16 0 -1.369111 0.431232 -0.765879 16 8 0 -0.612608 -1.067985 -1.010219 17 8 0 -2.733944 0.270150 -0.284134 18 1 0 -0.277005 -2.260962 1.924264 19 1 0 -1.002004 0.122777 2.664996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800490 0.8638627 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 351.2264849950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 0.000001 -0.000104 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880980445E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9990 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 0.000005721 0.000017657 -0.000012706 2 6 0.000003570 -0.000006537 0.000028183 3 6 0.000018847 0.000011464 0.000011729 4 6 -0.000010219 -0.000009715 -0.000004531 5 6 -0.000001563 -0.000003718 -0.000004707 6 1 0.000001457 -0.000000639 -0.000002676 7 1 -0.000000453 -0.000000560 -0.000002504 8 6 0.000000461 -0.000004672 -0.000005967 9 6 0.000006204 0.000001811 0.000004977 10 6 -0.000006119 0.000001857 -0.000003699 11 1 -0.000000249 -0.000000730 0.000001828 12 1 0.000000797 -0.000000894 0.000003293 13 1 -0.000000917 0.000001176 -0.000002376 14 1 -0.000001409 0.000001909 -0.000000726 15 16 -0.000019351 -0.000014766 -0.000003522 16 8 -0.000016952 0.000001997 -0.000000996 17 8 0.000022698 0.000004418 -0.000007212 18 1 0.000000700 0.000002410 -0.000000755 19 1 -0.000003222 -0.000002469 0.000002366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028183 RMS 0.000008352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024217 RMS 0.000003822 Search for a local minimum. Step number 6 out of a maximum of 114 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 3 4 5 6 DE= -5.83D-08 DEPred=-4.60D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.77D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03794 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07889 0.08240 0.10569 0.11799 0.12307 Eigenvalues --- 0.14189 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20506 0.21315 Eigenvalues --- 0.24975 0.25051 0.28107 0.28680 0.30398 Eigenvalues --- 0.31436 0.32158 0.32817 0.33167 0.33891 Eigenvalues --- 0.35542 0.35806 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37449 0.51873 0.58407 0.59602 Eigenvalues --- 0.93834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.01749515D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11364 -0.08239 -0.07348 0.04145 0.00078 Iteration 1 RMS(Cart)= 0.00006802 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R4 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R5 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R6 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R7 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R8 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R9 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R10 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R11 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R12 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R13 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R14 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R20 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 A1 2.02695 0.00000 0.00000 0.00001 0.00002 2.02697 A2 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A3 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A4 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A5 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A6 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A7 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A8 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A9 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A10 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A11 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A12 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A13 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A14 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A15 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A16 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A17 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A18 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A19 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A20 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A21 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A22 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A23 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A24 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A25 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A26 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A32 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A33 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 D1 3.13907 0.00000 0.00002 -0.00006 -0.00003 3.13904 D2 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D3 1.04247 0.00000 0.00000 -0.00005 -0.00005 1.04242 D4 0.03529 0.00000 0.00002 0.00001 0.00004 0.03533 D5 2.29474 0.00000 0.00005 0.00006 0.00011 2.29485 D6 -2.06131 0.00000 0.00000 0.00002 0.00003 -2.06129 D7 0.00165 0.00000 -0.00005 0.00007 0.00002 0.00167 D8 -3.10904 0.00000 -0.00002 0.00001 -0.00001 -3.10905 D9 3.10259 0.00000 -0.00006 0.00000 -0.00006 3.10254 D10 -0.00809 0.00000 -0.00003 -0.00006 -0.00009 -0.00818 D11 0.78912 0.00000 0.00002 -0.00006 -0.00004 0.78908 D12 -2.36461 0.00000 0.00002 -0.00008 -0.00006 -2.36467 D13 3.04620 0.00000 0.00003 0.00000 0.00003 3.04623 D14 -0.10753 0.00000 0.00003 -0.00001 0.00001 -0.10752 D15 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D16 1.97714 0.00000 0.00000 -0.00003 -0.00004 1.97710 D17 -1.00789 0.00000 0.00011 0.00001 0.00012 -1.00777 D18 0.99796 0.00000 0.00014 0.00002 0.00016 0.99812 D19 -3.13908 0.00000 0.00010 0.00000 0.00010 -3.13897 D20 -1.13322 0.00000 0.00013 0.00001 0.00015 -1.13308 D21 1.02079 0.00000 0.00012 0.00002 0.00014 1.02093 D22 3.02664 0.00000 0.00015 0.00003 0.00018 3.02682 D23 0.91329 0.00000 0.00001 -0.00008 -0.00007 0.91322 D24 -2.25702 0.00000 -0.00002 -0.00002 -0.00004 -2.25706 D25 -3.10949 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D26 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00339 D27 -1.09565 -0.00001 0.00001 -0.00011 -0.00010 -1.09575 D28 2.01723 0.00000 -0.00002 -0.00005 -0.00007 2.01716 D29 -0.94720 0.00000 0.00006 0.00001 0.00006 -0.94714 D30 2.18688 0.00000 0.00007 -0.00008 0.00000 2.18688 D31 3.07082 0.00000 0.00005 -0.00003 0.00001 3.07084 D32 -0.07828 0.00000 0.00006 -0.00012 -0.00005 -0.07833 D33 1.09412 0.00000 0.00005 -0.00002 0.00002 1.09414 D34 -2.05498 0.00000 0.00006 -0.00010 -0.00004 -2.05502 D35 0.92470 0.00000 0.00014 0.00006 0.00020 0.92490 D36 -1.10930 0.00000 0.00012 0.00003 0.00015 -1.10916 D37 3.06605 0.00000 0.00013 0.00003 0.00016 3.06621 D38 0.10879 0.00000 -0.00006 0.00005 -0.00001 0.10877 D39 -3.02034 0.00000 -0.00006 0.00007 0.00001 -3.02033 D40 -3.02501 0.00000 -0.00008 0.00014 0.00006 -3.02495 D41 0.12905 0.00000 -0.00007 0.00015 0.00008 0.12913 D42 -3.13192 0.00000 -0.00001 0.00010 0.00009 -3.13183 D43 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D44 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D45 -3.13962 0.00000 0.00002 -0.00013 -0.00012 -3.13974 D46 -3.12997 0.00000 0.00005 0.00003 0.00008 -3.12990 D47 0.01954 0.00000 -0.00002 0.00003 0.00000 0.01954 D48 -0.00203 0.00000 0.00004 0.00002 0.00005 -0.00197 D49 -3.13570 0.00000 -0.00003 0.00001 -0.00002 -3.13572 D50 0.06847 0.00000 -0.00017 -0.00003 -0.00020 0.06827 D51 -1.86684 0.00000 -0.00017 -0.00004 -0.00021 -1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-4.921447D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,7) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5067 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.108 -DE/DX = 0.0 ! ! R10 R(3,16) 1.4466 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0799 -DE/DX = 0.0 ! ! R12 R(5,8) 1.4854 -DE/DX = 0.0 ! ! R13 R(5,10) 1.3329 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3359 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(9,14) 1.0798 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0816 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,16) 1.697 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,19) 118.5909 -DE/DX = 0.0 ! ! A3 A(4,1,19) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,7) 113.3623 -DE/DX = 0.0 ! ! A5 A(1,2,8) 111.1862 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.3265 -DE/DX = 0.0 ! ! A7 A(7,2,8) 113.6192 -DE/DX = 0.0 ! ! A8 A(7,2,15) 110.3841 -DE/DX = 0.0 ! ! A9 A(8,2,15) 103.0451 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.3786 -DE/DX = 0.0 ! ! A11 A(4,3,6) 114.9652 -DE/DX = 0.0 ! ! A12 A(4,3,16) 109.0027 -DE/DX = 0.0 ! ! A13 A(5,3,6) 114.475 -DE/DX = 0.0 ! ! A14 A(5,3,16) 106.1416 -DE/DX = 0.0 ! ! A15 A(6,3,16) 103.2986 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1134 -DE/DX = 0.0 ! ! A17 A(1,4,18) 125.7454 -DE/DX = 0.0 ! ! A18 A(3,4,18) 119.1182 -DE/DX = 0.0 ! ! A19 A(3,5,8) 111.9343 -DE/DX = 0.0 ! ! A20 A(3,5,10) 122.4163 -DE/DX = 0.0 ! ! A21 A(8,5,10) 125.6478 -DE/DX = 0.0 ! ! A22 A(2,8,5) 112.6318 -DE/DX = 0.0 ! ! A23 A(2,8,9) 122.5186 -DE/DX = 0.0 ! ! A24 A(5,8,9) 124.8457 -DE/DX = 0.0 ! ! A25 A(8,9,13) 123.4292 -DE/DX = 0.0 ! ! A26 A(8,9,14) 123.6929 -DE/DX = 0.0 ! ! A27 A(13,9,14) 112.8765 -DE/DX = 0.0 ! ! A28 A(5,10,11) 123.5851 -DE/DX = 0.0 ! ! A29 A(5,10,12) 123.4164 -DE/DX = 0.0 ! ! A30 A(11,10,12) 112.9984 -DE/DX = 0.0 ! ! A31 A(2,15,16) 96.6843 -DE/DX = 0.0 ! ! A32 A(2,15,17) 106.6462 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5745 -DE/DX = 0.0 ! ! A34 A(3,16,15) 117.0874 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) 179.8557 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -50.6873 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 59.729 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 2.0222 -DE/DX = 0.0 ! ! D5 D(19,1,2,8) 131.4792 -DE/DX = 0.0 ! ! D6 D(19,1,2,15) -118.1045 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,4,18) -178.1348 -DE/DX = 0.0 ! ! D9 D(19,1,4,3) 177.7654 -DE/DX = 0.0 ! ! D10 D(19,1,4,18) -0.4638 -DE/DX = 0.0 ! ! D11 D(1,2,8,5) 45.2133 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -135.4819 -DE/DX = 0.0 ! ! D13 D(7,2,8,5) 174.5343 -DE/DX = 0.0 ! ! D14 D(7,2,8,9) -6.1609 -DE/DX = 0.0 ! ! D15 D(15,2,8,5) -66.0233 -DE/DX = 0.0 ! ! D16 D(15,2,8,9) 113.2815 -DE/DX = 0.0 ! ! D17 D(1,2,15,16) -57.7481 -DE/DX = 0.0 ! ! D18 D(1,2,15,17) 57.1788 -DE/DX = 0.0 ! ! D19 D(7,2,15,16) -179.8558 -DE/DX = 0.0 ! ! D20 D(7,2,15,17) -64.9288 -DE/DX = 0.0 ! ! D21 D(8,2,15,16) 58.4869 -DE/DX = 0.0 ! ! D22 D(8,2,15,17) 173.4138 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 52.3276 -DE/DX = 0.0 ! ! D24 D(5,3,4,18) -129.3176 -DE/DX = 0.0 ! ! D25 D(6,3,4,1) -178.1604 -DE/DX = 0.0 ! ! D26 D(6,3,4,18) 0.1944 -DE/DX = 0.0 ! ! D27 D(16,3,4,1) -62.776 -DE/DX = 0.0 ! ! D28 D(16,3,4,18) 115.5788 -DE/DX = 0.0 ! ! D29 D(4,3,5,8) -54.2705 -DE/DX = 0.0 ! ! D30 D(4,3,5,10) 125.2993 -DE/DX = 0.0 ! ! D31 D(6,3,5,8) 175.9453 -DE/DX = 0.0 ! ! D32 D(6,3,5,10) -4.485 -DE/DX = 0.0 ! ! D33 D(16,3,5,8) 62.6885 -DE/DX = 0.0 ! ! D34 D(16,3,5,10) -117.7418 -DE/DX = 0.0 ! ! D35 D(4,3,16,15) 52.9816 -DE/DX = 0.0 ! ! D36 D(5,3,16,15) -63.5585 -DE/DX = 0.0 ! ! D37 D(6,3,16,15) 175.6716 -DE/DX = 0.0 ! ! D38 D(3,5,8,2) 6.2329 -DE/DX = 0.0 ! ! D39 D(3,5,8,9) -173.0528 -DE/DX = 0.0 ! ! D40 D(10,5,8,2) -173.3201 -DE/DX = 0.0 ! ! D41 D(10,5,8,9) 7.3942 -DE/DX = 0.0 ! ! D42 D(3,5,10,11) -179.446 -DE/DX = 0.0 ! ! D43 D(3,5,10,12) 0.6043 -DE/DX = 0.0 ! ! D44 D(8,5,10,11) 0.0629 -DE/DX = 0.0 ! ! D45 D(8,5,10,12) -179.8868 -DE/DX = 0.0 ! ! D46 D(2,8,9,13) -179.3344 -DE/DX = 0.0 ! ! D47 D(2,8,9,14) 1.1194 -DE/DX = 0.0 ! ! D48 D(5,8,9,13) -0.1162 -DE/DX = 0.0 ! ! D49 D(5,8,9,14) -179.6625 -DE/DX = 0.0 ! ! D50 D(2,15,16,3) 3.9228 -DE/DX = 0.0 ! ! D51 D(17,15,16,3) -106.9621 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474004 -0.344720 1.713836 2 6 0 -0.301018 0.861685 0.849900 3 6 0 0.493733 -1.424047 -0.208472 4 6 0 -0.074254 -1.513094 1.185446 5 6 0 1.590646 -0.357363 -0.215205 6 1 0 0.793157 -2.393219 -0.654244 7 1 0 -0.646427 1.795822 1.327725 8 6 0 1.101388 0.944922 0.305353 9 6 0 1.799943 2.083515 0.291416 10 6 0 2.829517 -0.609095 -0.637622 11 1 0 3.621273 0.127727 -0.642524 12 1 0 3.146776 -1.572710 -1.012142 13 1 0 2.802343 2.162227 -0.104861 14 1 0 1.427521 3.019557 0.680098 15 16 0 -1.329260 0.489554 -0.680404 16 8 0 -0.535382 -0.948317 -1.106944 17 8 0 -2.686899 0.235095 -0.219036 18 1 0 -0.153497 -2.480010 1.659841 19 1 0 -0.936237 -0.224025 2.686665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.407640 2.641278 0.000000 4 C 1.343166 2.409064 1.507828 0.000000 5 C 2.825621 2.489762 1.530058 2.463621 0.000000 6 H 3.377846 3.748875 1.107998 2.216185 2.230124 7 H 2.181910 1.104643 3.745320 3.361034 3.467179 8 C 2.475653 1.506719 2.499055 2.863310 1.485362 9 C 3.618070 2.493754 3.776117 4.153011 2.501670 10 C 4.063557 3.765125 2.510817 3.545797 1.332895 11 H 4.748361 4.260328 3.518225 4.437420 2.131047 12 H 4.695632 4.613108 2.776080 3.899741 2.129253 13 H 4.508535 3.497689 4.266354 4.842282 2.797985 14 H 4.000346 2.770034 4.626784 4.801628 3.497393 15 S 2.675792 1.880849 2.684752 3.011152 3.075634 16 O 2.885289 2.675868 1.446599 2.405548 2.380004 17 O 2.994842 2.688431 3.587378 3.443057 4.318380 18 H 2.159885 3.441612 2.241552 1.079933 3.326178 19 H 1.083800 2.226202 3.444805 2.158326 3.850164 6 7 8 9 10 6 H 0.000000 7 H 4.852696 0.000000 8 C 3.486979 2.196390 0.000000 9 C 4.684980 2.672345 1.335877 0.000000 10 C 2.707423 4.661373 2.508108 3.028743 0.000000 11 H 3.788608 4.987754 2.813557 2.831006 1.081577 12 H 2.518104 5.586624 3.501126 4.108674 1.081421 13 H 5.009066 3.752408 2.131515 1.080758 2.822198 14 H 5.610795 2.493633 2.133285 1.079790 4.107200 15 S 3.579904 2.491020 2.662165 3.643769 4.301661 16 O 2.014371 3.670183 2.873666 4.074452 3.414364 17 O 4.382719 2.998643 3.889724 4.879443 5.596313 18 H 2.501734 4.316946 3.890955 5.149201 4.204406 19 H 4.342565 2.451630 3.344996 4.306813 5.037863 11 12 13 14 15 11 H 0.000000 12 H 1.803677 0.000000 13 H 2.258079 3.858957 0.000000 14 H 3.863232 5.187333 1.800364 0.000000 15 S 4.963882 4.939421 4.494355 3.981422 0.000000 16 O 4.318720 3.735926 4.671195 4.773943 1.696953 17 O 6.323283 6.158647 5.818818 5.048774 1.456295 18 H 5.133232 4.342175 5.779406 5.805579 3.959479 19 H 5.654921 5.671958 5.240592 4.487147 3.464220 16 17 18 19 16 O 0.000000 17 O 2.611105 0.000000 18 H 3.185438 4.161742 0.000000 19 H 3.882879 3.423259 2.599330 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 -0.541118 -0.127377 1.716508 2 6 0 -0.334553 0.960016 0.713198 3 6 0 0.401732 -1.457390 -0.055166 4 6 0 -0.171278 -1.361355 1.336230 5 6 0 1.526445 -0.428296 -0.185798 6 1 0 0.676372 -2.481054 -0.378191 7 1 0 -0.656153 1.954012 1.072058 8 6 0 1.070680 0.939923 0.169951 9 6 0 1.799089 2.049832 0.021330 10 6 0 2.759103 -0.761646 -0.567949 11 1 0 3.570051 -0.051705 -0.658256 12 1 0 3.051572 -1.771588 -0.820835 13 1 0 2.804032 2.053679 -0.376304 14 1 0 1.450719 3.035571 0.291334 15 16 0 -1.369111 0.431232 -0.765879 16 8 0 -0.612608 -1.067985 -1.010219 17 8 0 -2.733944 0.270150 -0.284134 18 1 0 -0.277005 -2.260962 1.924264 19 1 0 -1.002004 0.122777 2.664996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800490 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 2 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 3 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 4 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 10 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 11 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 12 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 13 4 C 1S 0.19182 -0.22663 0.03510 0.32564 -0.27034 14 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 15 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 16 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 17 5 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 18 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 19 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 20 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 21 6 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 22 7 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 23 8 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 24 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 25 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 26 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 27 9 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 28 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 29 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 30 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 31 10 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 32 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 33 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 34 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 35 11 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 36 12 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 37 13 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 38 14 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 39 15 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 40 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 41 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 42 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 43 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 44 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 45 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 46 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 47 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 48 16 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 49 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 50 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 51 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 52 17 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 53 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 54 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 55 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 56 18 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 57 19 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 2 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 3 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 4 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 5 2 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 6 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 10 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 11 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 12 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 13 4 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 14 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 15 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 16 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 17 5 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 18 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 19 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 20 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 21 6 H 1S 0.14705 -0.13479 -0.11552 -0.16333 -0.03239 22 7 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 23 8 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 24 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 25 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 26 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 27 9 C 1S 0.37971 0.24374 -0.05581 -0.21316 -0.22149 28 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 29 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 30 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 31 10 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 32 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 33 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 34 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 35 11 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 36 12 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 37 13 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 38 14 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 39 15 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 40 1PX -0.16887 -0.03472 0.10901 -0.10080 -0.00107 41 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 42 1PZ -0.03874 -0.08170 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0.81849 23 8 C 1S 1.08865 24 1PX 0.92467 25 1PY 0.94867 26 1PZ 0.94771 27 9 C 1S 1.12111 28 1PX 1.11305 29 1PY 1.07411 30 1PZ 1.07628 31 10 C 1S 1.12098 32 1PX 1.04353 33 1PY 1.14181 34 1PZ 1.01453 35 11 H 1S 0.84058 36 12 H 1S 0.84101 37 13 H 1S 0.83486 38 14 H 1S 0.83819 39 15 S 1S 1.85309 40 1PX 0.73960 41 1PY 0.81735 42 1PZ 1.03851 43 1D 0 0.04855 44 1D+1 0.09433 45 1D-1 0.02514 46 1D+2 0.08312 47 1D-2 0.11280 48 16 O 1S 1.87966 49 1PX 1.57570 50 1PY 1.55202 51 1PZ 1.56532 52 17 O 1S 1.88290 53 1PX 1.34887 54 1PY 1.68104 55 1PZ 1.74679 56 18 H 1S 0.83068 57 19 H 1S 0.84560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047431 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818491 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.909697 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.384550 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840579 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841006 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838194 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812493 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572709 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659602 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 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 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 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 0.845601 Mulliken charges: 1 1 C -0.062008 2 C -0.422855 3 C 0.161631 4 C -0.269315 5 C -0.047431 6 H 0.149294 7 H 0.181509 8 C 0.090303 9 C -0.384550 10 C -0.320848 11 H 0.159421 12 H 0.158994 13 H 0.165137 14 H 0.161806 15 S 1.187507 16 O -0.572709 17 O -0.659602 18 H 0.169317 19 H 0.154399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.310925 4 C -0.099998 5 C -0.047431 8 C 0.090303 9 C -0.057606 10 C -0.002433 15 S 1.187507 16 O -0.572709 17 O -0.659602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264849950D+02 E-N=-6.304227916849D+02 KE=-3.450288738733D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474129 -0.393865 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160629 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147601 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288738733D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||int endo prod||0,1|C,-0.4740036843,-0.3447199335,1.713835774 9|C,-0.3010183024,0.8616849645,0.8498995044|C,0.4937332338,-1.42404716 1,-0.208471724|C,-0.074254263,-1.5130944934,1.1854455936|C,1.590645715 4,-0.3573625715,-0.2152047872|H,0.7931565574,-2.3932186811,-0.65424371 79|H,-0.6464267876,1.7958217948,1.3277249024|C,1.1013875458,0.94492245 48,0.3053534996|C,1.7999428469,2.0835148607,0.2914164547|C,2.829517319 3,-0.6090951025,-0.6376218601|H,3.6212732183,0.1277267084,-0.642524391 2|H,3.1467758298,-1.5727101701,-1.0121415509|H,2.8023428706,2.16222736 96,-0.1048613544|H,1.4275209165,3.0195567317,0.6800977272|S,-1.3292595 15,0.4895540136,-0.6804044886|O,-0.5353819838,-0.9483172269,-1.1069436 112|O,-2.6868985999,0.2350950319,-0.2190355354|H,-0.1534969791,-2.4800 101792,1.6598406711|H,-0.9362369388,-0.2240254111,2.686664893||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.734e-009|RMSF=8.352e- 006|Dipole=1.427568,0.4469889,0.2616152|PG=C01 [X(C8H8O2S1)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 13:44:25 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_prod.chk" ------------- int endo prod ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4740036843,-0.3447199335,1.7138357749 C,0,-0.3010183024,0.8616849645,0.8498995044 C,0,0.4937332338,-1.424047161,-0.208471724 C,0,-0.074254263,-1.5130944934,1.1854455936 C,0,1.5906457154,-0.3573625715,-0.2152047872 H,0,0.7931565574,-2.3932186811,-0.6542437179 H,0,-0.6464267876,1.7958217948,1.3277249024 C,0,1.1013875458,0.9449224548,0.3053534996 C,0,1.7999428469,2.0835148607,0.2914164547 C,0,2.8295173193,-0.6090951025,-0.6376218601 H,0,3.6212732183,0.1277267084,-0.6425243912 H,0,3.1467758298,-1.5727101701,-1.0121415509 H,0,2.8023428706,2.1622273696,-0.1048613544 H,0,1.4275209165,3.0195567317,0.6800977272 S,0,-1.329259515,0.4895540136,-0.6804044886 O,0,-0.5353819838,-0.9483172269,-1.1069436112 O,0,-2.6868985999,0.2350950319,-0.2190355354 H,0,-0.1534969791,-2.4800101792,1.6598406711 H,0,-0.9362369388,-0.2240254111,2.686664893 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.1046 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5067 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.8808 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.5301 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.108 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.4466 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.4854 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.3329 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.697 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1358 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 118.5909 calculate D2E/DX2 analytically ! ! A3 A(4,1,19) 125.2338 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 113.3623 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 111.1862 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 104.3265 calculate D2E/DX2 analytically ! ! A7 A(7,2,8) 113.6192 calculate D2E/DX2 analytically ! ! A8 A(7,2,15) 110.3841 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 103.0451 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 108.3786 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 114.9652 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 109.0027 calculate D2E/DX2 analytically ! ! A13 A(5,3,6) 114.475 calculate D2E/DX2 analytically ! ! A14 A(5,3,16) 106.1416 calculate D2E/DX2 analytically ! ! A15 A(6,3,16) 103.2986 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1134 calculate D2E/DX2 analytically ! ! A17 A(1,4,18) 125.7454 calculate D2E/DX2 analytically ! ! A18 A(3,4,18) 119.1182 calculate D2E/DX2 analytically ! ! A19 A(3,5,8) 111.9343 calculate D2E/DX2 analytically ! ! A20 A(3,5,10) 122.4163 calculate D2E/DX2 analytically ! ! A21 A(8,5,10) 125.6478 calculate D2E/DX2 analytically ! ! A22 A(2,8,5) 112.6318 calculate D2E/DX2 analytically ! ! A23 A(2,8,9) 122.5186 calculate D2E/DX2 analytically ! ! A24 A(5,8,9) 124.8457 calculate D2E/DX2 analytically ! ! A25 A(8,9,13) 123.4292 calculate D2E/DX2 analytically ! ! A26 A(8,9,14) 123.6929 calculate D2E/DX2 analytically ! ! A27 A(13,9,14) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(5,10,11) 123.5851 calculate D2E/DX2 analytically ! ! A29 A(5,10,12) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 112.9984 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 96.6843 calculate D2E/DX2 analytically ! ! A32 A(2,15,17) 106.6462 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 111.5745 calculate D2E/DX2 analytically ! ! A34 A(3,16,15) 117.0874 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) 179.8557 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -50.6873 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 59.729 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 2.0222 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,8) 131.4792 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,15) -118.1045 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,18) -178.1348 calculate D2E/DX2 analytically ! ! D9 D(19,1,4,3) 177.7654 calculate D2E/DX2 analytically ! ! D10 D(19,1,4,18) -0.4638 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,5) 45.2133 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,9) -135.4819 calculate D2E/DX2 analytically ! ! D13 D(7,2,8,5) 174.5343 calculate D2E/DX2 analytically ! ! D14 D(7,2,8,9) -6.1609 calculate D2E/DX2 analytically ! ! D15 D(15,2,8,5) -66.0233 calculate D2E/DX2 analytically ! ! D16 D(15,2,8,9) 113.2815 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,16) -57.7481 calculate D2E/DX2 analytically ! ! D18 D(1,2,15,17) 57.1788 calculate D2E/DX2 analytically ! ! D19 D(7,2,15,16) -179.8558 calculate D2E/DX2 analytically ! ! D20 D(7,2,15,17) -64.9288 calculate D2E/DX2 analytically ! ! D21 D(8,2,15,16) 58.4869 calculate D2E/DX2 analytically ! ! D22 D(8,2,15,17) 173.4138 calculate D2E/DX2 analytically ! ! D23 D(5,3,4,1) 52.3276 calculate D2E/DX2 analytically ! ! D24 D(5,3,4,18) -129.3176 calculate D2E/DX2 analytically ! ! D25 D(6,3,4,1) -178.1604 calculate D2E/DX2 analytically ! ! D26 D(6,3,4,18) 0.1944 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,1) -62.776 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,18) 115.5788 calculate D2E/DX2 analytically ! ! D29 D(4,3,5,8) -54.2705 calculate D2E/DX2 analytically ! ! D30 D(4,3,5,10) 125.2993 calculate D2E/DX2 analytically ! ! D31 D(6,3,5,8) 175.9453 calculate D2E/DX2 analytically ! ! D32 D(6,3,5,10) -4.485 calculate D2E/DX2 analytically ! ! D33 D(16,3,5,8) 62.6885 calculate D2E/DX2 analytically ! ! D34 D(16,3,5,10) -117.7418 calculate D2E/DX2 analytically ! ! D35 D(4,3,16,15) 52.9816 calculate D2E/DX2 analytically ! ! D36 D(5,3,16,15) -63.5585 calculate D2E/DX2 analytically ! ! D37 D(6,3,16,15) 175.6716 calculate D2E/DX2 analytically ! ! D38 D(3,5,8,2) 6.2329 calculate D2E/DX2 analytically ! ! D39 D(3,5,8,9) -173.0528 calculate D2E/DX2 analytically ! ! D40 D(10,5,8,2) -173.3201 calculate D2E/DX2 analytically ! ! D41 D(10,5,8,9) 7.3942 calculate D2E/DX2 analytically ! ! D42 D(3,5,10,11) -179.446 calculate D2E/DX2 analytically ! ! D43 D(3,5,10,12) 0.6043 calculate D2E/DX2 analytically ! ! D44 D(8,5,10,11) 0.0629 calculate D2E/DX2 analytically ! ! D45 D(8,5,10,12) -179.8868 calculate D2E/DX2 analytically ! ! D46 D(2,8,9,13) -179.3344 calculate D2E/DX2 analytically ! ! D47 D(2,8,9,14) 1.1194 calculate D2E/DX2 analytically ! ! D48 D(5,8,9,13) -0.1162 calculate D2E/DX2 analytically ! ! D49 D(5,8,9,14) -179.6625 calculate D2E/DX2 analytically ! ! D50 D(2,15,16,3) 3.9228 calculate D2E/DX2 analytically ! ! D51 D(17,15,16,3) -106.9621 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 -0.474004 -0.344720 1.713836 2 6 0 -0.301018 0.861685 0.849900 3 6 0 0.493733 -1.424047 -0.208472 4 6 0 -0.074254 -1.513094 1.185446 5 6 0 1.590646 -0.357363 -0.215205 6 1 0 0.793157 -2.393219 -0.654244 7 1 0 -0.646427 1.795822 1.327725 8 6 0 1.101388 0.944922 0.305353 9 6 0 1.799943 2.083515 0.291416 10 6 0 2.829517 -0.609095 -0.637622 11 1 0 3.621273 0.127727 -0.642524 12 1 0 3.146776 -1.572710 -1.012142 13 1 0 2.802343 2.162227 -0.104861 14 1 0 1.427521 3.019557 0.680098 15 16 0 -1.329260 0.489554 -0.680404 16 8 0 -0.535382 -0.948317 -1.106944 17 8 0 -2.686899 0.235095 -0.219036 18 1 0 -0.153497 -2.480010 1.659841 19 1 0 -0.936237 -0.224025 2.686665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.407640 2.641278 0.000000 4 C 1.343166 2.409064 1.507828 0.000000 5 C 2.825621 2.489762 1.530058 2.463621 0.000000 6 H 3.377846 3.748875 1.107998 2.216185 2.230124 7 H 2.181910 1.104643 3.745320 3.361034 3.467179 8 C 2.475653 1.506719 2.499055 2.863310 1.485362 9 C 3.618070 2.493754 3.776117 4.153011 2.501670 10 C 4.063557 3.765125 2.510817 3.545797 1.332895 11 H 4.748361 4.260328 3.518225 4.437420 2.131047 12 H 4.695632 4.613108 2.776080 3.899741 2.129253 13 H 4.508535 3.497689 4.266354 4.842282 2.797985 14 H 4.000346 2.770034 4.626784 4.801628 3.497393 15 S 2.675792 1.880849 2.684752 3.011152 3.075634 16 O 2.885289 2.675868 1.446599 2.405548 2.380004 17 O 2.994842 2.688431 3.587378 3.443057 4.318380 18 H 2.159885 3.441612 2.241552 1.079933 3.326178 19 H 1.083800 2.226202 3.444805 2.158326 3.850164 6 7 8 9 10 6 H 0.000000 7 H 4.852696 0.000000 8 C 3.486979 2.196390 0.000000 9 C 4.684980 2.672345 1.335877 0.000000 10 C 2.707423 4.661373 2.508108 3.028743 0.000000 11 H 3.788608 4.987754 2.813557 2.831006 1.081577 12 H 2.518104 5.586624 3.501126 4.108674 1.081421 13 H 5.009066 3.752408 2.131515 1.080758 2.822198 14 H 5.610795 2.493633 2.133285 1.079790 4.107200 15 S 3.579904 2.491020 2.662165 3.643769 4.301661 16 O 2.014371 3.670183 2.873666 4.074452 3.414364 17 O 4.382719 2.998643 3.889724 4.879443 5.596313 18 H 2.501734 4.316946 3.890955 5.149201 4.204406 19 H 4.342565 2.451630 3.344996 4.306813 5.037863 11 12 13 14 15 11 H 0.000000 12 H 1.803677 0.000000 13 H 2.258079 3.858957 0.000000 14 H 3.863232 5.187333 1.800364 0.000000 15 S 4.963882 4.939421 4.494355 3.981422 0.000000 16 O 4.318720 3.735926 4.671195 4.773943 1.696953 17 O 6.323283 6.158647 5.818818 5.048774 1.456295 18 H 5.133232 4.342175 5.779406 5.805579 3.959479 19 H 5.654921 5.671958 5.240592 4.487147 3.464220 16 17 18 19 16 O 0.000000 17 O 2.611105 0.000000 18 H 3.185438 4.161742 0.000000 19 H 3.882879 3.423259 2.599330 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 -0.541118 -0.127377 1.716508 2 6 0 -0.334553 0.960016 0.713198 3 6 0 0.401732 -1.457390 -0.055166 4 6 0 -0.171278 -1.361355 1.336230 5 6 0 1.526445 -0.428296 -0.185798 6 1 0 0.676372 -2.481054 -0.378191 7 1 0 -0.656153 1.954012 1.072058 8 6 0 1.070680 0.939923 0.169951 9 6 0 1.799089 2.049832 0.021330 10 6 0 2.759103 -0.761646 -0.567949 11 1 0 3.570051 -0.051705 -0.658256 12 1 0 3.051572 -1.771588 -0.820835 13 1 0 2.804032 2.053679 -0.376304 14 1 0 1.450719 3.035571 0.291334 15 16 0 -1.369111 0.431232 -0.765879 16 8 0 -0.612608 -1.067985 -1.010219 17 8 0 -2.733944 0.270150 -0.284134 18 1 0 -0.277005 -2.260962 1.924264 19 1 0 -1.002004 0.122777 2.664996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651816 0.9800490 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.022564071069 -0.240707108997 3.243729722553 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 -0.632213575086 1.814167447642 1.347748922539 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 0.759163643358 -2.754068131259 -0.104247999211 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 -0.323667651003 -2.572587802777 2.525108747637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.884562556430 -0.809361883002 -0.351107587528 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 H6 Shell 6 S 6 bf 21 - 21 1.278158124454 -4.688512413194 -0.714678237885 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 H7 Shell 7 S 6 bf 22 - 22 -1.239950131832 3.692548379854 2.025895187420 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 C8 Shell 8 SP 6 bf 23 - 26 2.023292130718 1.776196331394 0.321161064029 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 C9 Shell 9 SP 6 bf 27 - 30 3.399786036240 3.873620473974 0.040307169554 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 C10 Shell 10 SP 6 bf 31 - 34 5.213948996031 -1.439302865035 -1.073268681544 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 H11 Shell 11 S 6 bf 35 - 35 6.746418035033 -0.097708506623 -1.243922763617 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 H12 Shell 12 S 6 bf 36 - 36 5.766635374835 -3.347816702853 -1.551152469533 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 5.298852884913 3.880890041906 -0.711111602090 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.741461268499 5.736397010911 0.550541887121 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 -2.587244657530 0.814910656590 -1.447301863938 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 -1.157661671758 -2.018199521588 -1.909036853324 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.166404831911 0.510509220846 -0.536935170835 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 -0.523464455441 -4.272599096277 3.636332758150 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.893512944338 0.232014415128 5.036113108545 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 351.2264849950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\Int.endo\int_endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880980445E-01 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 2 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 3 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 4 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 5 2 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 6 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 7 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 8 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 9 3 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 10 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 11 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 12 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 13 4 C 1S 0.19182 -0.22663 0.03510 0.32564 -0.27034 14 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 15 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 16 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 17 5 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 18 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 19 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 20 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 21 6 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 22 7 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 23 8 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 24 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 25 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 26 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 27 9 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 28 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 29 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 30 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 31 10 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 32 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 33 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 34 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 35 11 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 36 12 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 37 13 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 38 14 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 39 15 S 1S 0.52269 0.27362 0.01954 -0.04698 0.11103 40 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 41 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 42 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 43 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 44 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 45 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 46 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 47 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 48 16 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 49 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 50 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 51 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 52 17 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 53 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 54 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 55 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 56 18 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 57 19 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 2 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 3 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 4 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 5 2 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 6 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 7 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 8 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 9 3 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 10 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 11 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 12 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 13 4 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 14 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 15 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 16 1PZ -0.07409 0.19262 0.01257 0.11008 0.00825 17 5 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 18 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 19 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 20 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 21 6 H 1S 0.14705 -0.13479 -0.11552 -0.16333 -0.03239 22 7 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 23 8 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 24 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 25 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 26 1PZ -0.02592 -0.02685 -0.09043 -0.00997 0.07154 27 9 C 1S 0.37971 0.24374 -0.05581 -0.21316 -0.22149 28 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 29 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 30 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 31 10 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 32 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 33 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 34 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 35 11 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 36 12 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 37 13 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 38 14 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 39 15 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 40 1PX -0.16887 -0.03472 0.10901 -0.10080 -0.00107 41 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 42 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 43 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 44 1D+1 -0.02123 -0.01483 0.00219 -0.01821 0.00637 45 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 46 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 47 1D-2 0.01060 -0.01613 -0.02072 -0.00411 0.00954 48 16 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 49 1PX 0.11513 -0.15460 -0.21129 0.02746 -0.07187 50 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 51 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 52 17 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 53 1PX -0.01297 -0.00863 0.08991 -0.11358 -0.08424 54 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 55 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 56 18 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 57 19 H 1S -0.06128 0.17648 -0.14310 0.09847 -0.19451 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 C 1S -0.00902 -0.06714 -0.14924 -0.06423 -0.01159 2 1PX 0.06431 0.16360 -0.00822 0.01538 -0.09715 3 1PY -0.02439 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0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.81735 42 1PZ 0.00000 1.03851 43 1D 0 0.00000 0.00000 0.04855 44 1D+1 0.00000 0.00000 0.00000 0.09433 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02514 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 0.08312 47 1D-2 0.00000 0.11280 48 16 O 1S 0.00000 0.00000 1.87966 49 1PX 0.00000 0.00000 0.00000 1.57570 50 1PY 0.00000 0.00000 0.00000 0.00000 1.55202 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 1.56532 52 17 O 1S 0.00000 1.88290 53 1PX 0.00000 0.00000 1.34887 54 1PY 0.00000 0.00000 0.00000 1.68104 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.74679 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 0.83068 57 19 H 1S 0.00000 0.84560 Gross orbital populations: 1 1 1 C 1S 1.11027 2 1PX 0.97525 3 1PY 0.95439 4 1PZ 1.02210 5 2 C 1S 1.13461 6 1PX 1.06556 7 1PY 1.11641 8 1PZ 1.10627 9 3 C 1S 1.09977 10 1PX 0.84780 11 1PY 1.01796 12 1PZ 0.87284 13 4 C 1S 1.12567 14 1PX 1.05460 15 1PY 1.05705 16 1PZ 1.03199 17 5 C 1S 1.11194 18 1PX 0.97879 19 1PY 0.97446 20 1PZ 0.98225 21 6 H 1S 0.85071 22 7 H 1S 0.81849 23 8 C 1S 1.08865 24 1PX 0.92467 25 1PY 0.94867 26 1PZ 0.94771 27 9 C 1S 1.12111 28 1PX 1.11305 29 1PY 1.07411 30 1PZ 1.07628 31 10 C 1S 1.12098 32 1PX 1.04353 33 1PY 1.14181 34 1PZ 1.01453 35 11 H 1S 0.84058 36 12 H 1S 0.84101 37 13 H 1S 0.83486 38 14 H 1S 0.83819 39 15 S 1S 1.85309 40 1PX 0.73960 41 1PY 0.81735 42 1PZ 1.03851 43 1D 0 0.04855 44 1D+1 0.09433 45 1D-1 0.02514 46 1D+2 0.08312 47 1D-2 0.11280 48 16 O 1S 1.87966 49 1PX 1.57570 50 1PY 1.55202 51 1PZ 1.56532 52 17 O 1S 1.88290 53 1PX 1.34887 54 1PY 1.68104 55 1PZ 1.74679 56 18 H 1S 0.83068 57 19 H 1S 0.84560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.047431 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818491 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.909697 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.384550 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320848 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840579 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841006 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838194 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812493 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572709 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659602 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 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 H 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 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 0.845601 Mulliken charges: 1 1 C -0.062008 2 C -0.422855 3 C 0.161631 4 C -0.269315 5 C -0.047431 6 H 0.149294 7 H 0.181509 8 C 0.090303 9 C -0.384550 10 C -0.320848 11 H 0.159421 12 H 0.158994 13 H 0.165137 14 H 0.161806 15 S 1.187507 16 O -0.572709 17 O -0.659602 18 H 0.169317 19 H 0.154399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.310925 4 C -0.099998 5 C -0.047431 8 C 0.090303 9 C -0.057606 10 C -0.002433 15 S 1.187507 16 O -0.572709 17 O -0.659602 APT charges: 1 1 C 0.005143 2 C -0.587319 3 C 0.368123 4 C -0.387701 5 C -0.057781 6 H 0.105456 7 H 0.174033 8 C 0.227688 9 C -0.514757 10 C -0.411255 11 H 0.174688 12 H 0.206537 13 H 0.186285 14 H 0.210540 15 S 1.476253 16 O -0.777550 17 O -0.775104 18 H 0.204253 19 H 0.172483 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177626 2 C -0.413285 3 C 0.473579 4 C -0.183448 5 C -0.057781 8 C 0.227688 9 C -0.117933 10 C -0.030031 15 S 1.476253 16 O -0.777550 17 O -0.775104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264849950D+02 E-N=-6.304227916413D+02 KE=-3.450288738672D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744229 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549656 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474129 -0.393865 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209516 33 V 0.030733 -0.194077 34 V 0.046162 -0.141402 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160629 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288738672D+01 Exact polarizability: 118.140 -7.060 107.593 -5.891 8.024 57.159 Approx polarizability: 88.057 -8.803 85.171 -7.798 8.351 44.199 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 --- -0.6214 -0.2302 -0.1784 0.6652 0.9587 1.2863 Low frequencies --- 61.5195 114.7516 173.0966 Diagonal vibrational polarizability: 21.1069557 26.0208712 22.2791496 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 -- 61.5195 114.7516 173.0966 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 2 6 -0.02 0.02 -0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 3 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 4 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 5 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 6 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 7 1 -0.05 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 8 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 9 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 10 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 11 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 12 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 13 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 14 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 15 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 16 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 17 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 18 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 19 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 4 5 6 A A A Frequencies -- 217.1311 288.5257 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.03 -0.11 0.08 0.02 0.02 -0.06 -0.02 -0.03 2 6 0.00 -0.02 -0.06 0.03 0.04 0.03 0.03 0.03 0.04 3 6 0.07 -0.04 0.06 -0.14 -0.01 -0.09 -0.01 -0.01 -0.03 4 6 -0.18 -0.04 -0.05 -0.07 0.00 -0.06 -0.08 -0.02 -0.05 5 6 0.04 0.00 0.07 -0.18 0.08 -0.10 -0.04 0.01 -0.02 6 1 0.13 -0.03 0.10 -0.01 0.00 -0.02 0.04 0.00 -0.03 7 1 -0.05 -0.02 -0.10 -0.08 0.01 0.03 0.05 0.03 0.06 8 6 0.01 -0.01 0.04 -0.02 0.11 -0.03 0.00 0.02 0.01 9 6 -0.06 0.03 -0.05 -0.12 0.19 0.07 0.19 -0.11 -0.08 10 6 0.03 0.10 -0.08 -0.16 -0.06 0.11 0.04 0.25 0.04 11 1 -0.04 0.17 -0.15 -0.06 -0.16 0.22 -0.09 0.42 0.16 12 1 0.09 0.13 -0.13 -0.23 -0.10 0.16 0.27 0.33 -0.01 13 1 -0.06 0.07 -0.04 -0.15 0.35 -0.01 0.16 -0.34 -0.16 14 1 -0.13 0.03 -0.12 -0.20 0.11 0.26 0.41 -0.03 -0.10 15 16 0.03 -0.13 -0.05 0.20 0.03 -0.06 0.02 0.01 0.03 16 8 0.13 -0.05 -0.05 -0.23 -0.23 -0.03 -0.12 -0.09 0.07 17 8 0.11 0.29 0.34 0.29 -0.11 0.15 0.01 -0.05 -0.02 18 1 -0.36 -0.05 -0.10 -0.13 -0.01 -0.10 -0.20 -0.04 -0.10 19 1 -0.47 -0.04 -0.23 0.22 0.03 0.08 -0.15 -0.06 -0.07 7 8 9 A A A Frequencies -- 349.0633 362.3153 394.3631 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 2 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 3 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 4 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 5 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 6 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 7 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 8 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 9 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 10 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 11 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 12 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 13 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 14 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 15 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 16 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 17 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 18 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 19 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 10 11 12 A A A Frequencies -- 445.7069 470.3732 529.7506 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 0.03 0.01 -0.18 2 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 -0.05 0.09 -0.12 3 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 -0.14 -0.04 4 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 0.05 -0.02 -0.05 5 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 -0.07 -0.04 0.13 6 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 0.05 -0.12 -0.04 7 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 -0.01 0.08 -0.05 8 6 0.14 -0.01 0.21 0.01 -0.11 0.17 -0.03 0.02 -0.05 9 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 -0.01 0.02 0.01 10 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 -0.10 0.02 0.01 11 1 0.06 0.01 0.21 0.18 -0.08 0.47 -0.15 0.06 -0.02 12 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 -0.09 0.04 -0.06 13 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 0.21 -0.04 0.58 14 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 -0.23 0.08 -0.51 15 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 0.05 0.03 0.14 16 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 0.06 -0.05 -0.03 17 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.03 18 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 0.16 0.07 0.12 19 1 0.28 0.06 0.05 -0.21 0.01 0.03 0.05 0.03 -0.17 13 14 15 A A A Frequencies -- 560.0041 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 -0.02 -0.02 0.04 2 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 0.01 -0.06 -0.01 3 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 -0.03 0.04 0.03 4 6 0.07 -0.03 0.10 0.00 0.02 0.07 -0.03 -0.03 0.06 5 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 -0.03 0.02 -0.10 6 1 -0.19 -0.08 0.00 0.00 0.07 0.11 -0.07 0.03 0.02 7 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 0.02 -0.06 0.00 8 6 0.16 0.02 0.03 0.05 0.02 -0.03 -0.01 0.02 -0.10 9 6 0.05 0.11 -0.01 0.05 0.04 -0.01 0.02 0.01 0.00 10 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 0.01 0.01 11 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 0.15 -0.08 0.60 12 1 0.08 0.13 -0.07 0.15 -0.06 0.38 -0.11 0.10 -0.48 13 1 -0.10 0.37 -0.36 0.23 0.00 0.44 0.17 -0.03 0.39 14 1 0.00 0.01 0.34 -0.14 0.09 -0.45 -0.11 0.05 -0.29 15 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 0.02 -0.04 0.00 16 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 0.09 0.03 17 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.02 0.00 -0.01 18 1 0.32 0.04 0.26 0.22 -0.02 0.06 -0.06 -0.05 0.01 19 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 -0.09 0.02 0.00 16 17 18 A A A Frequencies -- 629.4944 699.5865 752.8089 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8992 4.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 3 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 4 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 5 6 0.01 0.03 -0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 6 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 7 1 -0.02 -0.06 -0.02 0.25 0.12 0.34 0.19 0.05 0.26 8 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 9 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 10 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 11 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 12 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 13 1 -0.10 0.02 -0.32 0.12 0.04 0.37 0.03 0.07 0.06 14 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 15 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 16 8 0.12 -0.19 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 17 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 18 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 19 1 0.11 0.09 0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3334 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3632 4.8998 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 2 6 0.06 -0.13 -0.10 0.04 0.13 0.01 0.09 0.03 0.02 3 6 0.08 0.08 -0.02 -0.08 0.13 0.11 0.01 0.13 0.01 4 6 0.11 0.07 -0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 5 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 6 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 7 1 0.07 -0.07 -0.23 0.04 0.11 0.09 0.34 0.06 0.12 8 6 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 9 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 10 6 -0.12 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 11 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 12 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 13 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 14 1 -0.16 -0.15 0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 15 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 16 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 18 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 19 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 22 23 24 A A A Frequencies -- 930.1073 947.8029 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6674 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 0.14 0.01 0.06 2 6 -0.07 0.07 0.00 -0.11 0.06 0.02 -0.06 0.03 -0.01 3 6 0.00 0.17 0.03 0.00 -0.05 0.01 -0.03 0.02 -0.01 4 6 0.04 -0.03 0.02 0.05 -0.01 0.04 -0.12 -0.03 -0.05 5 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 6 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 0.02 0.02 0.01 7 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 -0.26 0.00 -0.12 8 6 0.02 0.00 0.00 0.04 0.00 -0.01 0.01 0.00 0.01 9 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 0.04 -0.03 -0.02 10 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 0.01 -0.01 -0.01 11 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 0.01 0.01 12 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 0.04 0.00 0.01 13 1 0.03 0.19 0.00 0.10 0.57 0.03 0.03 0.22 0.01 14 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 -0.17 -0.10 0.06 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 16 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 0.03 -0.01 0.03 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 0.49 0.03 0.16 19 1 0.16 -0.06 0.06 0.14 -0.09 0.12 -0.64 -0.18 -0.26 25 26 27 A A A Frequencies -- 1027.2301 1030.3092 1041.7787 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1032 35.1284 108.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 4 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 5 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 6 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 7 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 8 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 9 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 10 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 11 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.10 -0.63 12 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 13 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 14 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.19 15 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 17 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 19 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 28 29 30 A A A Frequencies -- 1069.4482 1076.7641 1086.2638 Red. masses -- 1.7458 4.2549 1.6085 Frc consts -- 1.1764 2.9066 1.1182 IR Inten -- 36.4398 180.4173 53.6674 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 2 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 3 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 4 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 5 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 6 1 -0.24 -0.19 0.70 -0.15 -0.01 0.04 0.00 0.06 -0.26 7 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 8 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 9 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 10 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 11 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 12 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 13 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 14 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 15 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 16 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 17 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 18 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 19 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 31 32 33 A A A Frequencies -- 1115.4253 1146.6066 1192.4120 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1236 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 3 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 4 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 5 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 6 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 7 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 8 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 9 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 11 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 12 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 13 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 14 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 15 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 19 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 34 35 36 A A A Frequencies -- 1198.2813 1230.0017 1262.9243 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0858 8.1102 42.6327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 2 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 3 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 4 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 5 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 6 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 7 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 8 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 9 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 10 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 11 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 12 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 13 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 14 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 15 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 17 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 19 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 37 38 39 A A A Frequencies -- 1311.2798 1313.6127 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9218 7.3908 18.6839 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 2 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 3 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 4 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 5 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 6 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 7 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 8 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 9 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 11 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 12 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 13 1 0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 0.57 0.08 14 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 19 1 0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 40 41 42 A A A Frequencies -- 1350.1956 1734.3110 1790.8076 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4847 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 2 6 -0.01 0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 3 6 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 5 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 6 1 -0.15 -0.06 0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 7 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 8 6 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.53 -0.08 9 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 10 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 11 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 12 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 13 1 -0.02 0.37 0.06 0.00 0.01 0.00 -0.26 0.01 0.10 14 1 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 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 0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 19 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1804.9757 2706.3466 2719.9506 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 3 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 7 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 8 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 10 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 12 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 13 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 14 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 -0.01 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 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 19 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4581 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1016 70.6771 107.4335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.06 2 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 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 0.03 -0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.09 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 7 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 0.03 -0.09 -0.03 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 10 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 11 1 0.56 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 12 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 -0.01 0.00 13 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 0.02 0.00 -0.01 14 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 0.01 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 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.34 0.22 19 1 0.01 0.00 -0.01 -0.02 0.01 0.04 0.38 -0.22 -0.79 49 50 51 A A A Frequencies -- 2773.3576 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5659 176.4930 145.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.06 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.05 -0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 7 1 -0.02 0.06 0.02 0.00 0.01 0.00 -0.01 0.04 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 10 6 0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 11 1 -0.06 -0.05 0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 12 1 -0.02 0.07 0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 13 1 -0.03 0.00 0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 14 1 0.01 -0.03 -0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 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 -0.08 -0.76 0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 19 1 -0.16 0.09 0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 -- 1083.810461841.480592089.15272 X 0.99940 0.01031 -0.03311 Y -0.01006 0.99992 0.00783 Z 0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138766D-45 -45.857717 -105.591297 Total V=0 0.100061D+17 16.000266 36.841974 Vib (Bot) 0.221757D-59 -59.654123 -137.358695 Vib (Bot) 1 0.335610D+01 0.525835 1.210781 Vib (Bot) 2 0.178299D+01 0.251148 0.578290 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912077D+00 -0.039969 -0.092031 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505106D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520043 -1.197444 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203860 5.074575 Vib (V=0) 1 0.389315D+01 0.590301 1.359218 Vib (V=0) 2 0.235177D+01 0.371394 0.855167 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431871 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005722 0.000017658 -0.000012706 2 6 0.000003568 -0.000006537 0.000028182 3 6 0.000018847 0.000011464 0.000011729 4 6 -0.000010220 -0.000009715 -0.000004531 5 6 -0.000001562 -0.000003718 -0.000004706 6 1 0.000001457 -0.000000639 -0.000002676 7 1 -0.000000453 -0.000000560 -0.000002504 8 6 0.000000460 -0.000004672 -0.000005969 9 6 0.000006204 0.000001811 0.000004978 10 6 -0.000006119 0.000001857 -0.000003699 11 1 -0.000000250 -0.000000730 0.000001828 12 1 0.000000797 -0.000000894 0.000003293 13 1 -0.000000917 0.000001176 -0.000002376 14 1 -0.000001410 0.000001909 -0.000000727 15 16 -0.000019346 -0.000014768 -0.000003523 16 8 -0.000016953 0.000001999 -0.000000995 17 8 0.000022696 0.000004419 -0.000007211 18 1 0.000000700 0.000002410 -0.000000755 19 1 -0.000003222 -0.000002469 0.000002366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028182 RMS 0.000008352 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024216 RMS 0.000003822 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007104 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R4 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R5 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R6 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R7 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R8 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R9 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R10 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R11 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R12 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R13 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R14 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R20 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 A1 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A2 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A3 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A4 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A5 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A6 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A7 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A8 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A9 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A10 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A11 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A12 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A13 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A14 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A15 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A16 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A17 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A18 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A19 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A20 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A21 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A22 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A23 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A24 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A25 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A26 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A31 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A32 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A33 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A34 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 D1 3.13907 0.00000 0.00000 -0.00007 -0.00007 3.13901 D2 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D3 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D4 0.03529 0.00000 0.00000 0.00002 0.00002 0.03532 D5 2.29474 0.00000 0.00000 0.00016 0.00016 2.29490 D6 -2.06131 0.00000 0.00000 0.00006 0.00006 -2.06125 D7 0.00165 0.00000 0.00000 0.00002 0.00002 0.00167 D8 -3.10904 0.00000 0.00000 0.00002 0.00002 -3.10901 D9 3.10259 0.00000 0.00000 -0.00007 -0.00007 3.10252 D10 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D11 0.78912 0.00000 0.00000 -0.00008 -0.00008 0.78904 D12 -2.36461 0.00000 0.00000 -0.00008 -0.00008 -2.36468 D13 3.04620 0.00000 0.00000 0.00007 0.00007 3.04627 D14 -0.10753 0.00000 0.00000 0.00008 0.00008 -0.10745 D15 -1.15232 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D16 1.97714 0.00000 0.00000 0.00000 0.00000 1.97713 D17 -1.00789 0.00000 0.00000 0.00010 0.00010 -1.00780 D18 0.99796 0.00000 0.00000 0.00013 0.00013 0.99809 D19 -3.13908 0.00000 0.00000 0.00008 0.00008 -3.13900 D20 -1.13322 0.00000 0.00000 0.00011 0.00011 -1.13311 D21 1.02079 0.00000 0.00000 0.00012 0.00012 1.02091 D22 3.02664 0.00000 0.00000 0.00016 0.00016 3.02680 D23 0.91329 0.00000 0.00000 -0.00010 -0.00010 0.91319 D24 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D25 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D26 0.00339 0.00000 0.00000 -0.00004 -0.00004 0.00335 D27 -1.09565 -0.00001 0.00000 -0.00014 -0.00014 -1.09579 D28 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D29 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D30 2.18688 0.00000 0.00000 0.00001 0.00001 2.18690 D31 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D32 -0.07828 0.00000 0.00000 -0.00007 -0.00007 -0.07835 D33 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D34 -2.05498 0.00000 0.00000 -0.00005 -0.00005 -2.05503 D35 0.92470 0.00000 0.00000 0.00021 0.00021 0.92492 D36 -1.10930 0.00000 0.00000 0.00015 0.00015 -1.10916 D37 3.06605 0.00000 0.00000 0.00017 0.00017 3.06622 D38 0.10879 0.00000 0.00000 0.00000 0.00000 0.10879 D39 -3.02034 0.00000 0.00000 0.00000 0.00000 -3.02035 D40 -3.02501 0.00000 0.00000 0.00007 0.00007 -3.02493 D41 0.12905 0.00000 0.00000 0.00007 0.00007 0.12912 D42 -3.13192 0.00000 0.00000 0.00005 0.00005 -3.13187 D43 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D44 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D45 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D46 -3.12997 0.00000 0.00000 0.00008 0.00008 -3.12989 D47 0.01954 0.00000 0.00000 0.00000 0.00000 0.01953 D48 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D49 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D50 0.06847 0.00000 0.00000 -0.00019 -0.00019 0.06828 D51 -1.86684 0.00000 0.00000 -0.00019 -0.00019 -1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-7.120769D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,7) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5067 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5301 -DE/DX = 0.0 ! ! R9 R(3,6) 1.108 -DE/DX = 0.0 ! ! R10 R(3,16) 1.4466 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0799 -DE/DX = 0.0 ! ! R12 R(5,8) 1.4854 -DE/DX = 0.0 ! ! R13 R(5,10) 1.3329 -DE/DX = 0.0 ! ! R14 R(8,9) 1.3359 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0808 -DE/DX = 0.0 ! ! R16 R(9,14) 1.0798 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0816 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,16) 1.697 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,19) 118.5909 -DE/DX = 0.0 ! ! A3 A(4,1,19) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,7) 113.3623 -DE/DX = 0.0 ! ! A5 A(1,2,8) 111.1862 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.3265 -DE/DX = 0.0 ! ! A7 A(7,2,8) 113.6192 -DE/DX = 0.0 ! ! A8 A(7,2,15) 110.3841 -DE/DX = 0.0 ! ! A9 A(8,2,15) 103.0451 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.3786 -DE/DX = 0.0 ! ! A11 A(4,3,6) 114.9652 -DE/DX = 0.0 ! ! A12 A(4,3,16) 109.0027 -DE/DX = 0.0 ! ! A13 A(5,3,6) 114.475 -DE/DX = 0.0 ! ! A14 A(5,3,16) 106.1416 -DE/DX = 0.0 ! ! A15 A(6,3,16) 103.2986 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1134 -DE/DX = 0.0 ! ! A17 A(1,4,18) 125.7454 -DE/DX = 0.0 ! ! A18 A(3,4,18) 119.1182 -DE/DX = 0.0 ! ! A19 A(3,5,8) 111.9343 -DE/DX = 0.0 ! ! A20 A(3,5,10) 122.4163 -DE/DX = 0.0 ! ! A21 A(8,5,10) 125.6478 -DE/DX = 0.0 ! ! A22 A(2,8,5) 112.6318 -DE/DX = 0.0 ! ! A23 A(2,8,9) 122.5186 -DE/DX = 0.0 ! ! A24 A(5,8,9) 124.8457 -DE/DX = 0.0 ! ! A25 A(8,9,13) 123.4292 -DE/DX = 0.0 ! ! A26 A(8,9,14) 123.6929 -DE/DX = 0.0 ! ! A27 A(13,9,14) 112.8765 -DE/DX = 0.0 ! ! A28 A(5,10,11) 123.5851 -DE/DX = 0.0 ! ! A29 A(5,10,12) 123.4164 -DE/DX = 0.0 ! ! A30 A(11,10,12) 112.9984 -DE/DX = 0.0 ! ! A31 A(2,15,16) 96.6843 -DE/DX = 0.0 ! ! A32 A(2,15,17) 106.6462 -DE/DX = 0.0 ! ! A33 A(16,15,17) 111.5745 -DE/DX = 0.0 ! ! A34 A(3,16,15) 117.0874 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) 179.8557 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -50.6873 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 59.729 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 2.0222 -DE/DX = 0.0 ! ! D5 D(19,1,2,8) 131.4792 -DE/DX = 0.0 ! ! D6 D(19,1,2,15) -118.1045 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,4,18) -178.1348 -DE/DX = 0.0 ! ! D9 D(19,1,4,3) 177.7654 -DE/DX = 0.0 ! ! D10 D(19,1,4,18) -0.4638 -DE/DX = 0.0 ! ! D11 D(1,2,8,5) 45.2133 -DE/DX = 0.0 ! ! D12 D(1,2,8,9) -135.4819 -DE/DX = 0.0 ! ! D13 D(7,2,8,5) 174.5343 -DE/DX = 0.0 ! ! D14 D(7,2,8,9) -6.1609 -DE/DX = 0.0 ! ! D15 D(15,2,8,5) -66.0233 -DE/DX = 0.0 ! ! D16 D(15,2,8,9) 113.2815 -DE/DX = 0.0 ! ! D17 D(1,2,15,16) -57.7481 -DE/DX = 0.0 ! ! D18 D(1,2,15,17) 57.1788 -DE/DX = 0.0 ! ! D19 D(7,2,15,16) -179.8558 -DE/DX = 0.0 ! ! D20 D(7,2,15,17) -64.9288 -DE/DX = 0.0 ! ! D21 D(8,2,15,16) 58.4869 -DE/DX = 0.0 ! ! D22 D(8,2,15,17) 173.4138 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 52.3276 -DE/DX = 0.0 ! ! D24 D(5,3,4,18) -129.3176 -DE/DX = 0.0 ! ! D25 D(6,3,4,1) -178.1604 -DE/DX = 0.0 ! ! D26 D(6,3,4,18) 0.1944 -DE/DX = 0.0 ! ! D27 D(16,3,4,1) -62.776 -DE/DX = 0.0 ! ! D28 D(16,3,4,18) 115.5788 -DE/DX = 0.0 ! ! D29 D(4,3,5,8) -54.2705 -DE/DX = 0.0 ! ! D30 D(4,3,5,10) 125.2993 -DE/DX = 0.0 ! ! D31 D(6,3,5,8) 175.9453 -DE/DX = 0.0 ! ! D32 D(6,3,5,10) -4.485 -DE/DX = 0.0 ! ! D33 D(16,3,5,8) 62.6885 -DE/DX = 0.0 ! ! D34 D(16,3,5,10) -117.7418 -DE/DX = 0.0 ! ! D35 D(4,3,16,15) 52.9816 -DE/DX = 0.0 ! ! D36 D(5,3,16,15) -63.5585 -DE/DX = 0.0 ! ! D37 D(6,3,16,15) 175.6716 -DE/DX = 0.0 ! ! D38 D(3,5,8,2) 6.2329 -DE/DX = 0.0 ! ! D39 D(3,5,8,9) -173.0528 -DE/DX = 0.0 ! ! D40 D(10,5,8,2) -173.3201 -DE/DX = 0.0 ! ! D41 D(10,5,8,9) 7.3942 -DE/DX = 0.0 ! ! D42 D(3,5,10,11) -179.446 -DE/DX = 0.0 ! ! D43 D(3,5,10,12) 0.6043 -DE/DX = 0.0 ! ! D44 D(8,5,10,11) 0.0629 -DE/DX = 0.0 ! ! D45 D(8,5,10,12) -179.8868 -DE/DX = 0.0 ! ! D46 D(2,8,9,13) -179.3344 -DE/DX = 0.0 ! ! D47 D(2,8,9,14) 1.1194 -DE/DX = 0.0 ! ! D48 D(5,8,9,13) -0.1162 -DE/DX = 0.0 ! ! D49 D(5,8,9,14) -179.6625 -DE/DX = 0.0 ! ! D50 D(2,15,16,3) 3.9228 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 13:44:29 2018.