Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2112. 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 24-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_prod_PM6.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.11872 -1.25807 1.56559 C 0.41979 0.16601 1.23569 C -0.80147 0.84553 0.66439 C -1.43521 0.05263 -0.41858 C -0.67799 -1.24058 -0.70973 C -0.46093 -1.98049 0.59358 H -0.73642 2.60392 1.86884 H 0.37293 -1.62798 2.55136 H 0.8797 0.73101 2.06582 C -1.2238 2.03982 1.08741 C -2.53533 0.39526 -1.08964 H -1.11562 -1.85314 -1.52325 H -0.75144 -3.01791 0.66175 H -3.08617 1.30795 -0.904 H -2.96271 -0.20317 -1.882 H -2.08007 2.5504 0.67019 O 0.62915 -0.89671 -1.21887 S 1.60183 0.08305 -0.2235 O 1.71502 1.43493 -0.75269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4925 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.0831 estimate D2E/DX2 ! ! R4 R(2,3) 1.5098 estimate D2E/DX2 ! ! R5 R(2,9) 1.1045 estimate D2E/DX2 ! ! R6 R(2,18) 1.8797 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3355 estimate D2E/DX2 ! ! R9 R(4,5) 1.5266 estimate D2E/DX2 ! ! R10 R(4,11) 1.3334 estimate D2E/DX2 ! ! R11 R(5,6) 1.5143 estimate D2E/DX2 ! ! R12 R(5,12) 1.1084 estimate D2E/DX2 ! ! R13 R(5,17) 1.4443 estimate D2E/DX2 ! ! R14 R(6,13) 1.0795 estimate D2E/DX2 ! ! R15 R(7,10) 1.08 estimate D2E/DX2 ! ! R16 R(10,16) 1.0807 estimate D2E/DX2 ! ! R17 R(11,14) 1.0821 estimate D2E/DX2 ! ! R18 R(11,15) 1.081 estimate D2E/DX2 ! ! R19 R(17,18) 1.702 estimate D2E/DX2 ! ! R20 R(18,19) 1.4562 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1332 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.6651 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2011 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.4819 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.952 estimate D2E/DX2 ! ! A6 A(1,2,18) 104.8527 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.0155 estimate D2E/DX2 ! ! A8 A(3,2,18) 103.5787 estimate D2E/DX2 ! ! A9 A(9,2,18) 110.1319 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3959 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.5753 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.0145 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3273 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.6047 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.0675 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.7145 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.3487 estimate D2E/DX2 ! ! A18 A(4,5,17) 108.3274 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.724 estimate D2E/DX2 ! ! A20 A(6,5,17) 106.8579 estimate D2E/DX2 ! ! A21 A(12,5,17) 103.3077 estimate D2E/DX2 ! ! A22 A(1,6,5) 114.9646 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.984 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.0347 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.611 estimate D2E/DX2 ! ! A26 A(3,10,16) 123.419 estimate D2E/DX2 ! ! A27 A(7,10,16) 112.9617 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.3935 estimate D2E/DX2 ! ! A29 A(4,11,15) 123.5609 estimate D2E/DX2 ! ! A30 A(14,11,15) 113.0422 estimate D2E/DX2 ! ! A31 A(5,17,18) 116.6223 estimate D2E/DX2 ! ! A32 A(2,18,17) 96.893 estimate D2E/DX2 ! ! A33 A(2,18,19) 106.8589 estimate D2E/DX2 ! ! A34 A(17,18,19) 111.4888 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.4872 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 178.9951 estimate D2E/DX2 ! ! D3 D(6,1,2,18) -60.5114 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -129.2496 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -0.7418 estimate D2E/DX2 ! ! D6 D(8,1,2,18) 119.7517 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.9063 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -179.6049 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -178.3762 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 0.1125 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -49.0303 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 132.2783 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -178.0449 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 3.2637 estimate D2E/DX2 ! ! D15 D(18,2,3,4) 62.7915 estimate D2E/DX2 ! ! D16 D(18,2,3,10) -115.8999 estimate D2E/DX2 ! ! D17 D(1,2,18,17) 53.8517 estimate D2E/DX2 ! ! D18 D(1,2,18,19) 168.8247 estimate D2E/DX2 ! ! D19 D(3,2,18,17) -62.0273 estimate D2E/DX2 ! ! D20 D(3,2,18,19) 52.9458 estimate D2E/DX2 ! ! D21 D(9,2,18,17) 176.8457 estimate D2E/DX2 ! ! D22 D(9,2,18,19) -68.1813 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -1.2808 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 178.9797 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 177.3727 estimate D2E/DX2 ! ! D26 D(10,3,4,11) -2.3667 estimate D2E/DX2 ! ! D27 D(2,3,10,7) -0.5745 estimate D2E/DX2 ! ! D28 D(2,3,10,16) 178.3031 estimate D2E/DX2 ! ! D29 D(4,3,10,7) -179.0972 estimate D2E/DX2 ! ! D30 D(4,3,10,16) -0.2197 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 51.1124 estimate D2E/DX2 ! ! D32 D(3,4,5,12) -179.2438 estimate D2E/DX2 ! ! D33 D(3,4,5,17) -64.6579 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -129.1376 estimate D2E/DX2 ! ! D35 D(11,4,5,12) 0.5062 estimate D2E/DX2 ! ! D36 D(11,4,5,17) 115.0921 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -0.0199 estimate D2E/DX2 ! ! D38 D(3,4,11,15) 179.2585 estimate D2E/DX2 ! ! D39 D(5,4,11,14) -179.7355 estimate D2E/DX2 ! ! D40 D(5,4,11,15) -0.4571 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -53.1331 estimate D2E/DX2 ! ! D42 D(4,5,6,13) 128.2655 estimate D2E/DX2 ! ! D43 D(12,5,6,1) 177.4306 estimate D2E/DX2 ! ! D44 D(12,5,6,13) -1.1708 estimate D2E/DX2 ! ! D45 D(17,5,6,1) 63.5823 estimate D2E/DX2 ! ! D46 D(17,5,6,13) -115.0191 estimate D2E/DX2 ! ! D47 D(4,5,17,18) 57.4483 estimate D2E/DX2 ! ! D48 D(6,5,17,18) -59.5234 estimate D2E/DX2 ! ! D49 D(12,5,17,18) 179.0933 estimate D2E/DX2 ! ! D50 D(5,17,18,2) 3.319 estimate D2E/DX2 ! ! D51 D(5,17,18,19) -107.876 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 0.118715 -1.258073 1.565594 2 6 0 0.419786 0.166008 1.235687 3 6 0 -0.801469 0.845534 0.664394 4 6 0 -1.435208 0.052627 -0.418575 5 6 0 -0.677987 -1.240583 -0.709731 6 6 0 -0.460931 -1.980490 0.593580 7 1 0 -0.736416 2.603917 1.868839 8 1 0 0.372927 -1.627975 2.551363 9 1 0 0.879696 0.731006 2.065817 10 6 0 -1.223798 2.039816 1.087408 11 6 0 -2.535325 0.395256 -1.089641 12 1 0 -1.115624 -1.853139 -1.523249 13 1 0 -0.751443 -3.017907 0.661748 14 1 0 -3.086165 1.307951 -0.904001 15 1 0 -2.962714 -0.203171 -1.882000 16 1 0 -2.080073 2.550403 0.670193 17 8 0 0.629147 -0.896711 -1.218872 18 16 0 1.601829 0.083048 -0.223503 19 8 0 1.715023 1.434927 -0.752686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492477 0.000000 3 C 2.466589 1.509833 0.000000 4 C 2.840693 2.488060 1.484301 0.000000 5 C 2.410839 2.639745 2.501070 1.526613 0.000000 6 C 1.342642 2.407367 2.847348 2.471283 1.514330 7 H 3.967137 2.771477 2.132330 3.497092 4.629537 8 H 1.083140 2.225213 3.325373 3.861905 3.448076 9 H 2.187636 1.104471 2.191670 3.462829 3.743956 10 C 3.592642 2.496900 1.335519 2.502319 3.780031 11 C 4.102158 3.767278 2.507119 1.333410 2.503998 12 H 3.379149 3.747822 3.488167 2.225844 1.108405 13 H 2.161279 3.440712 3.863766 3.326080 2.246159 14 H 4.791100 4.263096 2.809542 2.130055 3.511707 15 H 4.742776 4.614929 3.500698 2.130803 2.769552 16 H 4.487862 3.500631 2.131065 2.800027 4.271020 17 O 2.853835 2.682921 2.937477 2.409000 1.444324 18 S 2.683114 1.879719 2.673123 3.043447 2.680667 19 O 3.895494 2.690989 2.947581 3.456348 3.589804 6 7 8 9 10 6 C 0.000000 7 H 4.766442 0.000000 8 H 2.156966 4.427798 0.000000 9 H 3.364071 2.481615 2.461171 0.000000 10 C 4.121734 1.079993 4.259740 2.663636 0.000000 11 C 3.574984 4.106928 5.080187 4.661761 3.027247 12 H 2.219416 5.613859 4.343840 4.851856 4.688532 13 H 1.079480 5.749974 2.601300 4.322774 5.097535 14 H 4.466368 3.858690 5.703027 4.988060 2.823074 15 H 3.942877 5.186997 5.728113 5.587670 4.107579 16 H 4.812118 1.801397 5.197581 3.744089 1.080729 17 O 2.376516 4.863447 3.849035 3.674428 4.168396 18 S 3.029982 4.024930 3.483918 2.486425 3.678532 19 O 4.267585 3.774716 4.700992 3.022786 3.519731 11 12 13 14 15 11 C 0.000000 12 H 2.694225 0.000000 13 H 4.230754 2.502703 0.000000 14 H 1.082081 3.776108 5.159026 0.000000 15 H 1.081022 2.502566 4.391254 1.804221 0.000000 16 H 2.819384 5.013236 5.724631 2.243657 3.856801 17 O 3.420492 2.012865 3.153131 4.331653 3.717822 18 S 4.238362 3.580881 3.992177 4.892929 4.864934 19 O 4.388612 4.406553 5.283163 4.805250 5.083300 16 17 18 19 16 H 0.000000 17 O 4.773996 0.000000 18 S 4.521386 1.701998 0.000000 19 O 4.203763 2.613999 1.456168 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 0.345642 -1.012085 1.692738 2 6 0 0.470672 0.379377 1.167678 3 6 0 -0.831778 0.830570 0.551524 4 6 0 -1.385460 -0.169001 -0.395810 5 6 0 -0.485681 -1.394070 -0.537763 6 6 0 -0.160802 -1.921067 0.844237 7 1 0 -0.954800 2.731391 1.509948 8 1 0 0.658334 -1.213618 2.709990 9 1 0 0.874459 1.100497 1.900344 10 6 0 -1.385150 2.014584 0.826302 11 6 0 -2.529491 -0.048935 -1.070168 12 1 0 -0.861453 -2.157187 -1.248403 13 1 0 -0.325457 -2.966180 1.058492 14 1 0 -3.181159 0.811099 -0.989110 15 1 0 -2.896403 -0.794109 -1.762049 16 1 0 -2.302670 2.362282 0.373271 17 8 0 0.762894 -0.974333 -1.130177 18 16 0 1.629534 0.236218 -0.305375 19 8 0 1.573217 1.508095 -1.012187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576803 1.1251673 0.9671794 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.653167930477 -1.912563987267 3.198811826571 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 0.889441233156 0.716919451114 2.206592237698 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.571831838417 1.569549378532 1.042230244369 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 -2.618140073174 -0.319365584998 -0.747972389766 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.917803241540 -2.634410301742 -1.016224360812 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.303871990801 -3.630290116502 1.595376822581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.804309622374 5.161580755466 2.853387612414 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.244070083092 -2.293404859500 5.121138206820 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.652488927341 2.079637113023 3.591129288020 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -2.617553727203 3.807011197839 1.561484433962 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -4.780045317911 -0.092473198150 -2.022324477580 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.627910695829 -4.076493301685 -2.359139291872 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 -0.615024414808 -5.605268023734 2.000259787068 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 -6.011519630307 1.532754273410 -1.869147347089 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 H15 Shell 15 S 6 bf 39 - 39 -5.473409384555 -1.500648360762 -3.329790566379 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 H16 Shell 16 S 6 bf 40 - 40 -4.351415241301 4.464065732907 0.705379520133 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 O17 Shell 17 SP 6 bf 41 - 44 1.441660752936 -1.841222583287 -2.135724522467 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 S18 Shell 18 SPD 6 bf 45 - 53 3.079373602799 0.446388000941 -0.577075783261 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 O19 Shell 19 SP 6 bf 54 - 57 2.972948557868 2.849886036146 -1.912756814916 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8823506941 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) = -0.323429043538E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17309 -1.11249 -1.03866 -1.01192 -0.98366 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54789 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20975 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01192 -0.98366 1 1 C 1S 0.19181 -0.24153 -0.09588 0.42688 -0.11564 2 1PX -0.01440 0.03928 0.01804 -0.01374 0.04577 3 1PY 0.03434 0.00992 -0.05221 -0.00736 0.12678 4 1PZ -0.08673 0.08978 0.00013 -0.06102 0.04478 5 2 C 1S 0.28140 -0.14103 -0.20692 0.26597 0.20110 6 1PX -0.00538 0.07578 0.08983 0.02279 -0.04681 7 1PY -0.03854 0.08291 -0.03860 -0.11251 0.09381 8 1PZ -0.09331 -0.01302 -0.00257 0.05528 -0.02542 9 3 C 1S 0.20811 -0.17408 -0.39795 -0.10847 0.30673 10 1PX 0.06335 0.00248 0.04077 0.13430 0.02385 11 1PY -0.05463 0.06602 -0.04556 -0.02920 0.15515 12 1PZ -0.01284 0.01275 -0.00991 0.10039 0.08409 13 4 C 1S 0.17639 -0.24559 -0.24826 -0.37126 -0.21097 14 1PX 0.07472 -0.05244 0.06455 0.10888 0.06977 15 1PY -0.00853 0.04025 -0.10362 -0.02313 0.14204 16 1PZ 0.03082 -0.02060 -0.04947 0.08988 0.09330 17 5 C 1S 0.22305 -0.33491 0.13692 -0.14069 -0.26819 18 1PX 0.06503 -0.04776 0.18591 0.03212 0.13070 19 1PY 0.07520 -0.04844 -0.00552 -0.08750 0.04242 20 1PZ 0.03673 -0.04554 -0.08282 0.13450 -0.07833 21 6 C 1S 0.17454 -0.27818 0.00421 0.27863 -0.29859 22 1PX 0.01868 -0.01301 0.01448 0.06891 0.02396 23 1PY 0.08758 -0.09818 -0.02306 0.08292 -0.02205 24 1PZ -0.02533 0.03635 -0.06040 0.12471 0.02450 25 7 H 1S 0.02311 -0.01703 -0.10988 -0.03151 0.14801 26 8 H 1S 0.04954 -0.06917 -0.03799 0.16714 -0.03781 27 9 H 1S 0.08824 -0.03145 -0.09491 0.10493 0.10554 28 10 C 1S 0.06571 -0.06144 -0.30823 -0.13084 0.34952 29 1PX 0.02850 -0.01122 -0.04574 0.01719 0.06687 30 1PY -0.04291 0.04159 0.11325 0.04130 -0.08186 31 1PZ -0.00970 0.00933 0.02801 0.04016 -0.00299 32 11 C 1S 0.04763 -0.10522 -0.19960 -0.38178 -0.23704 33 1PX 0.03673 -0.05675 -0.05804 -0.10692 -0.06234 34 1PY -0.00378 0.01350 -0.02028 0.00674 0.05327 35 1PZ 0.01883 -0.03120 -0.05766 -0.05813 -0.01885 36 12 H 1S 0.05762 -0.11254 0.05398 -0.08255 -0.13249 37 13 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12673 38 14 H 1S 0.01416 -0.03205 -0.08987 -0.14785 -0.06663 39 15 H 1S 0.01486 -0.03807 -0.05943 -0.14490 -0.11210 40 16 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 41 17 O 1S 0.30020 -0.21735 0.60764 -0.26352 0.34152 42 1PX -0.03631 0.12767 -0.06660 0.07584 0.07679 43 1PY 0.08894 0.06048 0.01318 -0.00492 0.07210 44 1PZ 0.11963 -0.08272 0.10008 -0.00301 0.02996 45 18 S 1S 0.52365 0.27503 0.07017 0.03552 0.07388 46 1PX -0.16317 0.03972 -0.04707 -0.00409 -0.08668 47 1PY 0.12020 0.25517 -0.13297 0.00399 -0.14191 48 1PZ -0.07162 -0.13715 -0.08714 0.10378 0.03375 49 1D 0 -0.00830 -0.00736 -0.00668 0.00903 0.00450 50 1D+1 -0.00551 0.00402 0.01465 -0.01371 0.00132 51 1D-1 -0.03141 -0.04394 0.01405 -0.00093 0.03555 52 1D+2 -0.03527 -0.04712 -0.00390 0.00564 0.01546 53 1D-2 0.01252 -0.00643 0.01876 -0.00324 0.00992 54 19 O 1S 0.39601 0.50357 -0.05789 -0.05225 -0.24436 55 1PX -0.01982 0.01360 -0.00399 0.00036 -0.02214 56 1PY -0.20441 -0.19321 -0.00618 0.01433 0.03719 57 1PZ 0.11578 0.10839 -0.02556 0.01057 -0.02385 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 1 1 C 1S -0.12274 0.29726 -0.19207 -0.15757 -0.23565 2 1PX -0.06974 -0.02624 -0.07719 0.05054 -0.09912 3 1PY -0.14563 -0.21974 -0.17949 0.02751 -0.05263 4 1PZ -0.03853 0.02910 -0.13145 -0.05499 -0.14961 5 2 C 1S -0.25259 -0.25439 -0.25929 0.11554 0.14289 6 1PX -0.09553 0.02429 -0.01089 0.20801 -0.15180 7 1PY 0.07600 -0.09353 -0.00387 0.09284 0.20955 8 1PZ -0.00896 0.07451 -0.23600 -0.02848 -0.07939 9 3 C 1S 0.13953 -0.08590 0.09967 -0.23477 0.21488 10 1PX -0.09616 -0.17234 -0.08279 0.06621 0.15744 11 1PY 0.17014 0.16610 -0.07847 0.21314 -0.01751 12 1PZ 0.03812 0.00581 -0.14135 0.11824 0.08792 13 4 C 1S -0.13216 -0.09613 0.13742 -0.23199 -0.18931 14 1PX 0.15866 -0.21547 0.08376 -0.11209 -0.07971 15 1PY -0.04398 0.11023 0.06655 -0.15643 0.15075 16 1PZ 0.09116 -0.06162 0.12440 -0.15733 0.06720 17 5 C 1S 0.29189 -0.27859 -0.07670 0.18797 -0.12187 18 1PX 0.05385 0.08596 -0.09177 -0.02587 0.15019 19 1PY -0.10964 -0.05328 0.03734 -0.19392 -0.17945 20 1PZ 0.03070 0.04269 0.22875 0.00987 0.10688 21 6 C 1S 0.24430 0.25830 0.20502 0.09707 0.25348 22 1PX -0.04701 0.09447 -0.03854 -0.04095 -0.04557 23 1PY -0.05022 -0.01295 -0.04208 -0.09845 -0.17995 24 1PZ -0.11033 0.22342 -0.01763 -0.16541 -0.06190 25 7 H 1S 0.15721 0.11118 -0.06633 0.18523 -0.15601 26 8 H 1S -0.07065 0.16940 -0.15580 -0.09618 -0.21027 27 9 H 1S -0.10405 -0.11230 -0.21292 0.12257 0.08040 28 10 C 1S 0.35691 0.25824 -0.04412 0.22980 -0.22849 29 1PX 0.01829 -0.05799 -0.02384 -0.01099 0.14625 30 1PY -0.02968 0.02772 -0.04961 0.15085 -0.19094 31 1PZ -0.00109 -0.01478 -0.05575 0.06187 -0.00917 32 11 C 1S -0.34433 0.26682 -0.15440 0.18247 0.19667 33 1PX -0.02561 -0.05470 0.06224 -0.11303 -0.19231 34 1PY 0.00381 0.04890 0.02779 -0.04974 0.06932 35 1PZ -0.01144 -0.00268 0.06753 -0.10018 -0.07211 36 12 H 1S 0.14462 -0.12889 -0.11376 0.16720 -0.05045 37 13 H 1S 0.13020 0.14227 0.11794 0.08611 0.22393 38 14 H 1S -0.14335 0.16641 -0.07917 0.10403 0.18410 39 15 H 1S -0.15035 0.11526 -0.12061 0.16475 0.13536 40 16 H 1S 0.14635 0.15922 -0.00999 0.13137 -0.21014 41 17 O 1S -0.03298 0.24655 -0.16075 -0.17592 0.11017 42 1PX -0.16627 0.16557 0.25351 0.01010 0.05148 43 1PY -0.14511 0.05288 0.23300 -0.01078 -0.10413 44 1PZ -0.00937 -0.02286 0.10508 0.08414 -0.02105 45 18 S 1S -0.21734 -0.00731 0.33796 0.32131 -0.14077 46 1PX 0.08169 0.04178 -0.06321 -0.02666 -0.02121 47 1PY 0.12359 -0.07124 -0.15104 -0.02291 0.03157 48 1PZ -0.08428 -0.14071 -0.05564 0.14784 0.01515 49 1D 0 -0.01350 -0.00604 -0.00528 0.01009 -0.00384 50 1D+1 0.00535 0.02055 0.01414 -0.01429 -0.00828 51 1D-1 -0.03020 0.00416 0.03047 0.01158 0.00746 52 1D+2 -0.01431 -0.01937 0.00575 0.00795 -0.00061 53 1D-2 -0.01012 0.01325 0.01609 -0.00289 -0.00888 54 19 O 1S 0.26461 0.07049 -0.32555 -0.28457 0.10182 55 1PX 0.01748 0.01589 -0.02109 -0.00552 -0.01502 56 1PY 0.00723 -0.02032 -0.10764 -0.07507 0.07274 57 1PZ -0.00593 -0.03420 0.01740 0.08613 -0.01555 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S -0.00904 -0.06906 -0.12735 -0.07232 -0.03176 2 1PX -0.04085 -0.12182 0.06601 -0.08616 0.08245 3 1PY 0.10143 0.12346 0.12976 -0.28634 0.02050 4 1PZ -0.31059 -0.11050 -0.12415 -0.12277 0.32016 5 2 C 1S -0.03930 0.09301 0.18187 0.02275 0.02711 6 1PX -0.03845 -0.17841 0.27260 0.02763 0.00060 7 1PY -0.25280 0.00779 0.00506 0.21213 0.06930 8 1PZ -0.14370 0.11608 0.12947 -0.21899 -0.02189 9 3 C 1S -0.06083 -0.09496 -0.17936 -0.07957 -0.00306 10 1PX -0.00930 0.14686 -0.11188 0.22344 0.07290 11 1PY -0.08487 -0.04466 -0.11452 -0.00201 -0.20183 12 1PZ -0.04611 0.18050 -0.13666 -0.02725 -0.15696 13 4 C 1S -0.13296 0.04534 0.16884 0.09430 -0.01326 14 1PX 0.08604 0.00457 -0.16852 0.05683 0.31453 15 1PY 0.06036 -0.27538 0.15183 -0.07027 0.02937 16 1PZ 0.08820 -0.03585 0.02141 -0.17567 0.13285 17 5 C 1S -0.00311 -0.00702 -0.10555 -0.15527 0.04805 18 1PX 0.22754 -0.25624 0.09913 0.08466 -0.06336 19 1PY 0.10783 0.07940 -0.05456 0.33904 0.12044 20 1PZ 0.16836 0.21655 0.14349 -0.10924 -0.00444 21 6 C 1S -0.07353 0.04208 0.12471 0.08089 -0.01294 22 1PX 0.09447 -0.13064 -0.02529 0.11193 -0.12370 23 1PY 0.35233 0.07613 -0.15401 -0.03460 -0.30894 24 1PZ -0.13268 -0.06239 -0.12443 0.30439 -0.00203 25 7 H 1S 0.03659 0.19340 0.02673 0.18968 0.00921 26 8 H 1S -0.21425 -0.13998 -0.14543 -0.10115 0.21355 27 9 H 1S -0.19358 0.05856 0.21348 0.02083 0.03604 28 10 C 1S 0.06501 0.07403 0.03142 0.03944 0.00610 29 1PX -0.13004 0.04967 -0.21844 0.09898 -0.20025 30 1PY 0.11639 0.17544 0.18248 0.22720 0.19790 31 1PZ -0.02274 0.17634 -0.04952 0.10604 -0.08005 32 11 C 1S 0.10178 0.00687 -0.07303 0.00691 0.00781 33 1PX -0.23663 0.03125 0.22977 0.14666 -0.29840 34 1PY 0.11344 -0.19700 0.15284 -0.11139 0.15653 35 1PZ -0.08986 -0.04062 0.26038 -0.05408 -0.14919 36 12 H 1S -0.17243 -0.06868 -0.11848 -0.20888 -0.01399 37 13 H 1S -0.28087 -0.02018 0.15037 0.08985 0.21575 38 14 H 1S 0.19884 -0.10909 -0.03197 -0.11816 0.21821 39 15 H 1S 0.08719 0.09500 -0.26889 0.03716 0.07061 40 16 H 1S 0.13847 -0.00253 0.18867 -0.01806 0.19627 41 17 O 1S -0.12991 0.08882 0.09061 -0.00580 -0.06458 42 1PX -0.13101 0.34397 0.07755 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H 1S 0.00000 0.83579 38 14 H 1S 0.00000 0.00000 0.83925 39 15 H 1S 0.00000 0.00000 0.00000 0.84309 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83733 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88040 42 1PX 0.00000 1.42241 43 1PY 0.00000 0.00000 1.62683 44 1PZ 0.00000 0.00000 0.00000 1.64279 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.85390 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.02930 47 1PY 0.00000 0.77203 48 1PZ 0.00000 0.00000 0.80367 49 1D 0 0.00000 0.00000 0.00000 0.06430 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.05046 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.06977 52 1D+2 0.00000 0.08173 53 1D-2 0.00000 0.00000 0.09772 54 19 O 1S 0.00000 0.00000 0.00000 1.88315 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73710 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.40794 57 1PZ 0.00000 1.62464 Gross orbital populations: 1 1 1 C 1S 1.10952 2 1PX 0.99175 3 1PY 0.94930 4 1PZ 1.04495 5 2 C 1S 1.13416 6 1PX 1.09042 7 1PY 1.05867 8 1PZ 1.13047 9 3 C 1S 1.08589 10 1PX 0.92680 11 1PY 0.95272 12 1PZ 0.94932 13 4 C 1S 1.10897 14 1PX 0.97835 15 1PY 0.97740 16 1PZ 0.98104 17 5 C 1S 1.10024 18 1PX 0.81763 19 1PY 0.97516 20 1PZ 0.95052 21 6 C 1S 1.12905 22 1PX 1.03427 23 1PY 1.07423 24 1PZ 1.01294 25 7 H 1S 0.83919 26 8 H 1S 0.85036 27 9 H 1S 0.82106 28 10 C 1S 1.12049 29 1PX 1.10785 30 1PY 1.04002 31 1PZ 1.08957 32 11 C 1S 1.12109 33 1PX 1.03324 34 1PY 1.12318 35 1PZ 1.03552 36 12 H 1S 0.85104 37 13 H 1S 0.83579 38 14 H 1S 0.83925 39 15 H 1S 0.84309 40 16 H 1S 0.83733 41 17 O 1S 1.88040 42 1PX 1.42241 43 1PY 1.62683 44 1PZ 1.64279 45 18 S 1S 1.85390 46 1PX 1.02930 47 1PY 0.77203 48 1PZ 0.80367 49 1D 0 0.06430 50 1D+1 0.05046 51 1D-1 0.06977 52 1D+2 0.08173 53 1D-2 0.09772 54 19 O 1S 1.88315 55 1PX 1.73710 56 1PY 1.40794 57 1PZ 1.62464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095524 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413735 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914721 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045757 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843552 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250493 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850358 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821063 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357929 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.313023 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851040 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835788 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839247 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843089 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837329 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572439 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822885 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652834 Mulliken charges: 1 1 C -0.095524 2 C -0.413735 3 C 0.085279 4 C -0.045757 5 C 0.156448 6 C -0.250493 7 H 0.160806 8 H 0.149642 9 H 0.178937 10 C -0.357929 11 C -0.313023 12 H 0.148960 13 H 0.164212 14 H 0.160753 15 H 0.156911 16 H 0.162671 17 O -0.572439 18 S 1.177115 19 O -0.652834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054118 2 C -0.234798 3 C 0.085279 4 C -0.045757 5 C 0.305407 6 C -0.086281 10 C -0.034452 11 C 0.004641 17 O -0.572439 18 S 1.177115 19 O -0.652834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7531 Y= -1.5057 Z= 3.4681 Tot= 3.8551 N-N= 3.528823506941D+02 E-N=-6.338394340891D+02 KE=-3.453724727578D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999075 2 O -1.112493 -0.981190 3 O -1.038664 -0.956225 4 O -1.011924 -1.000537 5 O -0.983657 -0.946559 6 O -0.902933 -0.878584 7 O -0.865635 -0.847374 8 O -0.798891 -0.727829 9 O -0.781770 -0.749981 10 O -0.711252 -0.715707 11 O -0.645825 -0.621752 12 O -0.637422 -0.551208 13 O -0.612838 -0.594906 14 O -0.597570 -0.545195 15 O -0.556856 -0.514593 16 O -0.547886 -0.456043 17 O -0.527910 -0.491697 18 O -0.518986 -0.510549 19 O -0.504748 -0.471618 20 O -0.494077 -0.420154 21 O -0.472681 -0.400283 22 O -0.466962 -0.399081 23 O -0.452832 -0.421816 24 O -0.433211 -0.421774 25 O -0.409319 -0.345894 26 O -0.397337 -0.289716 27 O -0.387828 -0.366200 28 O -0.359941 -0.363840 29 O -0.321811 -0.279242 30 V -0.009072 -0.213051 31 V -0.001550 -0.249583 32 V 0.017741 -0.190474 33 V 0.034635 -0.195785 34 V 0.041524 -0.142045 35 V 0.063436 -0.236783 36 V 0.113918 -0.216595 37 V 0.116392 -0.147280 38 V 0.127110 -0.230150 39 V 0.135545 -0.201905 40 V 0.136105 -0.215290 41 V 0.148376 -0.241374 42 V 0.183347 -0.238104 43 V 0.188897 -0.256783 44 V 0.201563 -0.211824 45 V 0.202718 -0.185706 46 V 0.203932 -0.171136 47 V 0.204265 -0.195835 48 V 0.206966 -0.171014 49 V 0.209754 -0.162846 50 V 0.211859 -0.216275 51 V 0.213562 -0.224547 52 V 0.221277 -0.246528 53 V 0.223959 -0.241742 54 V 0.228130 -0.129270 55 V 0.232126 -0.121848 56 V 0.235229 -0.247622 57 V 0.267516 -0.036189 Total kinetic energy from orbitals=-3.453724727578D+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 -0.000048430 0.000064949 -0.000011962 2 6 0.000000588 0.000054063 -0.000031143 3 6 -0.000095579 0.000229075 0.000068320 4 6 -0.000090478 0.000108687 -0.000089755 5 6 0.000049074 0.000050265 -0.000032540 6 6 -0.000051689 0.000073332 -0.000034931 7 1 -0.000026072 -0.000043906 -0.000007601 8 1 -0.000012074 0.000014381 -0.000013472 9 1 0.000000430 0.000004347 -0.000004334 10 6 -0.000103322 -0.000253513 0.000107895 11 6 0.000051249 -0.000031018 0.000108626 12 1 0.000009775 0.000010336 0.000000120 13 1 -0.000006560 0.000018873 -0.000004691 14 1 0.000023449 -0.000040144 0.000009976 15 1 0.000001829 -0.000000111 0.000010958 16 1 0.000000133 -0.000034561 0.000021701 17 8 0.000064932 -0.000058598 0.000045369 18 16 0.000145279 0.000099051 0.000003959 19 8 0.000087466 -0.000265509 -0.000146494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265509 RMS 0.000080604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338896 RMS 0.000100730 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 --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05167 0.05389 0.06953 Eigenvalues --- 0.08017 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31001 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37371 0.51696 0.58221 0.58708 Eigenvalues --- 0.93237 RFO step: Lambda=-1.70835049D-05 EMin= 8.59052318D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00606304 RMS(Int)= 0.00001384 Iteration 2 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82037 -0.00009 0.00000 -0.00025 -0.00025 2.82013 R2 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R3 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R4 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R5 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R6 3.55215 0.00027 0.00000 0.00136 0.00136 3.55351 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.52377 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R9 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R10 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R11 2.86167 -0.00012 0.00000 -0.00011 -0.00011 2.86156 R12 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R13 2.72938 0.00002 0.00000 -0.00013 -0.00013 2.72925 R14 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R15 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R16 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R17 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R18 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R19 3.21631 -0.00001 0.00000 -0.00034 -0.00034 3.21597 R20 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 A1 2.02691 0.00003 0.00000 -0.00017 -0.00017 2.02674 A2 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A3 2.18517 -0.00001 0.00000 0.00012 0.00012 2.18529 A4 1.92827 -0.00016 0.00000 -0.00227 -0.00227 1.92600 A5 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98858 A6 1.83003 -0.00013 0.00000 -0.00086 -0.00086 1.82917 A7 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A8 1.80779 0.00029 0.00000 0.00347 0.00346 1.81125 A9 1.92216 0.00002 0.00000 0.00031 0.00031 1.92248 A10 1.96168 -0.00001 0.00000 -0.00006 -0.00007 1.96161 A11 2.13934 0.00004 0.00000 0.00024 0.00024 2.13958 A12 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18188 A13 1.96048 0.00001 0.00000 0.00009 0.00008 1.96056 A14 2.19221 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A15 2.13048 0.00001 0.00000 0.00003 0.00003 2.13051 A16 1.89743 -0.00014 0.00000 -0.00073 -0.00074 1.89669 A17 1.99576 0.00000 0.00000 -0.00007 -0.00007 1.99569 A18 1.89067 0.00027 0.00000 0.00152 0.00152 1.89219 A19 2.00231 0.00003 0.00000 -0.00001 -0.00001 2.00230 A20 1.86502 -0.00012 0.00000 -0.00037 -0.00037 1.86465 A21 1.80306 -0.00003 0.00000 -0.00017 -0.00017 1.80289 A22 2.00651 0.00002 0.00000 0.00012 0.00012 2.00663 A23 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19882 A24 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A25 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A26 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A27 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A28 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A29 2.15654 0.00000 0.00000 0.00003 0.00003 2.15658 A30 1.97296 0.00001 0.00000 0.00007 0.00007 1.97302 A31 2.03544 0.00006 0.00000 -0.00009 -0.00009 2.03535 A32 1.69110 -0.00008 0.00000 -0.00001 -0.00002 1.69109 A33 1.86504 0.00034 0.00000 0.00239 0.00240 1.86744 A34 1.94585 -0.00015 0.00000 -0.00082 -0.00082 1.94503 D1 0.88117 0.00012 0.00000 0.00146 0.00145 0.88262 D2 3.12405 -0.00003 0.00000 -0.00079 -0.00079 3.12327 D3 -1.05612 -0.00008 0.00000 -0.00112 -0.00113 -1.05725 D4 -2.25583 0.00013 0.00000 0.00243 0.00243 -2.25340 D5 -0.01295 -0.00003 0.00000 0.00019 0.00019 -0.01276 D6 2.09006 -0.00008 0.00000 -0.00015 -0.00015 2.08991 D7 0.03327 0.00002 0.00000 0.00141 0.00141 0.03469 D8 -3.13470 0.00001 0.00000 0.00078 0.00078 -3.13392 D9 -3.11325 0.00001 0.00000 0.00037 0.00037 -3.11289 D10 0.00196 0.00000 0.00000 -0.00027 -0.00027 0.00169 D11 -0.85574 -0.00014 0.00000 -0.00538 -0.00538 -0.86112 D12 2.30869 -0.00017 0.00000 -0.01269 -0.01269 2.29600 D13 -3.10747 -0.00002 0.00000 -0.00307 -0.00307 -3.11054 D14 0.05696 -0.00006 0.00000 -0.01037 -0.01037 0.04659 D15 1.09592 -0.00021 0.00000 -0.00557 -0.00557 1.09035 D16 -2.02283 -0.00024 0.00000 -0.01288 -0.01288 -2.03571 D17 0.93989 0.00003 0.00000 0.00016 0.00016 0.94005 D18 2.94655 -0.00007 0.00000 -0.00008 -0.00008 2.94647 D19 -1.08258 0.00014 0.00000 0.00159 0.00159 -1.08099 D20 0.92408 0.00005 0.00000 0.00136 0.00136 0.92544 D21 3.08654 0.00000 0.00000 -0.00050 -0.00050 3.08604 D22 -1.18999 -0.00010 0.00000 -0.00073 -0.00073 -1.19072 D23 -0.02235 0.00008 0.00000 0.00561 0.00561 -0.01674 D24 3.12379 0.00003 0.00000 -0.00037 -0.00037 3.12341 D25 3.09574 0.00011 0.00000 0.01314 0.01314 3.10888 D26 -0.04131 0.00007 0.00000 0.00715 0.00715 -0.03416 D27 -0.01003 0.00000 0.00000 0.00328 0.00328 -0.00675 D28 3.11198 0.00005 0.00000 0.00499 0.00499 3.11696 D29 -3.12584 -0.00005 0.00000 -0.00497 -0.00497 -3.13081 D30 -0.00383 0.00001 0.00000 -0.00326 -0.00326 -0.00710 D31 0.89208 0.00004 0.00000 -0.00274 -0.00274 0.88934 D32 -3.12840 -0.00004 0.00000 -0.00345 -0.00345 -3.13185 D33 -1.12849 0.00011 0.00000 -0.00272 -0.00272 -1.13121 D34 -2.25388 0.00008 0.00000 0.00301 0.00301 -2.25087 D35 0.00883 0.00000 0.00000 0.00229 0.00229 0.01112 D36 2.00874 0.00015 0.00000 0.00302 0.00302 2.01176 D37 -0.00035 0.00001 0.00000 0.00290 0.00290 0.00256 D38 3.12865 0.00003 0.00000 0.00345 0.00345 3.13210 D39 -3.13698 -0.00004 0.00000 -0.00363 -0.00363 -3.14061 D40 -0.00798 -0.00002 0.00000 -0.00309 -0.00309 -0.01106 D41 -0.92735 -0.00011 0.00000 -0.00136 -0.00136 -0.92870 D42 2.23865 -0.00010 0.00000 -0.00077 -0.00077 2.23789 D43 3.09675 -0.00001 0.00000 -0.00060 -0.00060 3.09615 D44 -0.02043 0.00000 0.00000 -0.00001 -0.00001 -0.02044 D45 1.10972 0.00008 0.00000 -0.00015 -0.00015 1.10957 D46 -2.00746 0.00009 0.00000 0.00044 0.00044 -2.00702 D47 1.00266 -0.00014 0.00000 -0.00103 -0.00103 1.00163 D48 -1.03888 -0.00006 0.00000 -0.00075 -0.00075 -1.03963 D49 3.12577 -0.00002 0.00000 -0.00048 -0.00048 3.12529 D50 0.05793 0.00001 0.00000 0.00064 0.00064 0.05857 D51 -1.88279 -0.00029 0.00000 -0.00178 -0.00178 -1.88457 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018529 0.001800 NO RMS Displacement 0.006062 0.001200 NO Predicted change in Energy=-8.551672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118660 -1.253921 1.565397 2 6 0 0.422511 0.168710 1.232386 3 6 0 -0.799997 0.847254 0.662451 4 6 0 -1.432342 0.055291 -0.421938 5 6 0 -0.677319 -1.239926 -0.710283 6 6 0 -0.462969 -1.977008 0.595007 7 1 0 -0.745345 2.597680 1.878488 8 1 0 0.371709 -1.622067 2.552089 9 1 0 0.883260 0.734475 2.061526 10 6 0 -1.229219 2.036097 1.093156 11 6 0 -2.533212 0.397116 -1.091915 12 1 0 -1.116070 -1.853436 -1.522460 13 1 0 -0.756267 -3.013456 0.665561 14 1 0 -3.084231 1.309555 -0.905929 15 1 0 -2.961400 -0.201982 -1.883318 16 1 0 -2.089114 2.543814 0.679998 17 8 0 0.631189 -0.901567 -1.219394 18 16 0 1.605649 0.078538 -0.226413 19 8 0 1.724478 1.427278 -0.762042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492347 0.000000 3 C 2.464585 1.509892 0.000000 4 C 2.840624 2.487997 1.484239 0.000000 5 C 2.410913 2.639667 2.501154 1.526692 0.000000 6 C 1.342686 2.407163 2.845100 2.470648 1.514271 7 H 3.959717 2.771503 2.132070 3.496809 4.629642 8 H 1.083110 2.225103 3.322827 3.861731 3.448125 9 H 2.187344 1.104469 2.191685 3.462787 3.743874 10 C 3.586643 2.496944 1.335322 2.502071 3.780120 11 C 4.101177 3.767073 2.506882 1.333278 2.503974 12 H 3.379178 3.747730 3.488189 2.225851 1.108390 13 H 2.161288 3.440492 3.860959 3.325197 2.246016 14 H 4.789298 4.262764 2.809139 2.129827 3.511603 15 H 4.742044 4.614745 3.500500 2.130690 2.769542 16 H 4.481182 3.500644 2.130832 2.799707 4.271152 17 O 2.853401 2.683330 2.940750 2.410326 1.444256 18 S 2.682754 1.880436 2.677338 3.044365 2.680377 19 O 3.896723 2.693854 2.956109 3.458833 3.589608 6 7 8 9 10 6 C 0.000000 7 H 4.759710 0.000000 8 H 2.157045 4.416765 0.000000 9 H 3.363800 2.481409 2.460819 0.000000 10 C 4.115860 1.079934 4.251308 2.663556 0.000000 11 C 3.573245 4.106367 5.078822 4.661575 3.026746 12 H 2.219342 5.613940 4.343843 4.851758 4.688572 13 H 1.079456 5.740746 2.601400 4.322471 5.089646 14 H 4.463779 3.857802 5.700511 4.987734 2.822281 15 H 3.941443 5.186540 5.727050 5.587500 4.107169 16 H 4.805144 1.801387 5.187962 3.743973 1.080692 17 O 2.376090 4.872007 3.848446 3.674861 4.175988 18 S 3.029716 4.037803 3.483496 2.487320 3.689143 19 O 4.267982 3.800298 4.702335 3.026575 3.540726 11 12 13 14 15 11 C 0.000000 12 H 2.694187 0.000000 13 H 4.228268 2.502507 0.000000 14 H 1.082016 3.776013 5.155329 0.000000 15 H 1.081009 2.502551 4.389053 1.804195 0.000000 16 H 2.818725 5.013326 5.714887 2.242503 3.856276 17 O 3.422903 2.012665 3.152485 4.334936 3.719800 18 S 4.240372 3.580505 3.991828 4.896133 4.866411 19 O 4.392946 4.405682 5.283205 4.812301 5.086177 16 17 18 19 16 H 0.000000 17 O 4.783136 0.000000 18 S 4.533259 1.701819 0.000000 19 O 4.227246 2.613039 1.456062 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 0.339596 -0.998640 1.699155 2 6 0 0.463924 0.389696 1.166081 3 6 0 -0.838629 0.831698 0.543375 4 6 0 -1.382090 -0.173246 -0.404096 5 6 0 -0.478160 -1.396734 -0.533623 6 6 0 -0.160622 -1.913953 0.853702 7 1 0 -0.983845 2.728380 1.506306 8 1 0 0.646918 -1.192947 2.719412 9 1 0 0.861733 1.116273 1.896619 10 6 0 -1.404613 2.009261 0.819225 11 6 0 -2.524019 -0.061702 -1.083203 12 1 0 -0.848122 -2.165262 -1.241451 13 1 0 -0.324560 -2.957953 1.073731 14 1 0 -3.179992 0.795538 -1.008391 15 1 0 -2.885016 -0.811911 -1.772732 16 1 0 -2.324661 2.348373 0.364902 17 8 0 0.773426 -0.979137 -1.121007 18 16 0 1.632447 0.238788 -0.299464 19 8 0 1.579833 1.504215 -1.017826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590671 1.1216458 0.9666743 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 352.8241394521 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:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002497 0.002418 -0.001662 Ang= 0.44 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) = -0.323535293156E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9991 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 -0.000096063 -0.000114264 0.000000847 2 6 0.000142333 0.000210864 -0.000241233 3 6 0.000049100 0.000002438 0.000071582 4 6 -0.000010128 -0.000116214 0.000073416 5 6 0.000058915 0.000082080 -0.000115893 6 6 0.000033609 -0.000036741 0.000045414 7 1 0.000014430 0.000013797 -0.000029270 8 1 -0.000000877 -0.000010402 -0.000008242 9 1 0.000053952 0.000039688 -0.000083337 10 6 -0.000119670 -0.000050033 0.000151515 11 6 -0.000034041 0.000003769 -0.000019173 12 1 -0.000005318 0.000010006 -0.000019377 13 1 -0.000009041 0.000000382 0.000005789 14 1 0.000018414 0.000020752 -0.000028543 15 1 0.000010590 0.000010529 -0.000025963 16 1 0.000017330 0.000018039 -0.000017118 17 8 -0.000070335 -0.000001961 0.000020412 18 16 -0.000007237 0.000154255 0.000230216 19 8 -0.000045963 -0.000236985 -0.000011043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241233 RMS 0.000083638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219205 RMS 0.000049677 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= -1.06D-05 DEPred=-8.55D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.0454D-01 9.3916D-02 Trust test= 1.24D+00 RLast= 3.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00626 0.01204 0.01259 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04954 0.05273 0.05362 0.07037 Eigenvalues --- 0.07715 0.08237 0.10418 0.11295 0.12093 Eigenvalues --- 0.13438 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18325 0.20706 0.22694 Eigenvalues --- 0.24997 0.25030 0.28308 0.28582 0.29781 Eigenvalues --- 0.31333 0.32100 0.32773 0.33196 0.34133 Eigenvalues --- 0.35617 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37466 0.51662 0.58396 0.59005 Eigenvalues --- 0.93067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.73671743D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32413 -0.32413 Iteration 1 RMS(Cart)= 0.00498235 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82013 0.00015 -0.00008 0.00063 0.00055 2.82067 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R4 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85309 R5 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R6 3.55351 -0.00018 0.00044 -0.00115 -0.00072 3.55279 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.52339 0.00005 -0.00012 0.00014 0.00002 2.52341 R9 2.88503 -0.00002 0.00005 -0.00003 0.00002 2.88505 R10 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R11 2.86156 0.00003 -0.00004 0.00029 0.00026 2.86182 R12 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R13 2.72925 -0.00007 -0.00004 -0.00039 -0.00043 2.72881 R14 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03987 R15 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04073 R16 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R17 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R18 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R19 3.21597 0.00002 -0.00011 -0.00009 -0.00020 3.21577 R20 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 A1 2.02674 0.00002 -0.00006 -0.00002 -0.00008 2.02665 A2 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A3 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A4 1.92600 -0.00007 -0.00074 -0.00112 -0.00186 1.92414 A5 1.98858 0.00006 -0.00008 0.00074 0.00066 1.98924 A6 1.82917 -0.00006 -0.00028 -0.00016 -0.00044 1.82873 A7 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A8 1.81125 0.00013 0.00112 0.00155 0.00268 1.81393 A9 1.92248 -0.00004 0.00010 -0.00096 -0.00086 1.92161 A10 1.96161 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A11 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A12 2.18188 0.00002 -0.00001 0.00014 0.00012 2.18201 A13 1.96056 0.00002 0.00003 0.00020 0.00022 1.96079 A14 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A15 2.13051 -0.00002 0.00001 -0.00018 -0.00017 2.13034 A16 1.89669 -0.00002 -0.00024 0.00008 -0.00016 1.89653 A17 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A18 1.89219 0.00006 0.00049 0.00007 0.00056 1.89274 A19 2.00230 0.00002 0.00000 0.00032 0.00032 2.00261 A20 1.86465 -0.00005 -0.00012 -0.00036 -0.00048 1.86418 A21 1.80289 0.00001 -0.00006 -0.00011 -0.00017 1.80272 A22 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00657 A23 2.19882 0.00001 -0.00001 0.00002 0.00001 2.19883 A24 2.07744 0.00001 -0.00004 0.00007 0.00003 2.07747 A25 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A26 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A27 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A28 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A29 2.15658 0.00000 0.00001 0.00000 0.00001 2.15659 A30 1.97302 0.00000 0.00002 -0.00005 -0.00002 1.97300 A31 2.03535 0.00002 -0.00003 -0.00004 -0.00007 2.03528 A32 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A33 1.86744 0.00006 0.00078 0.00036 0.00113 1.86857 A34 1.94503 -0.00010 -0.00027 -0.00115 -0.00142 1.94361 D1 0.88262 0.00005 0.00047 0.00081 0.00128 0.88390 D2 3.12327 0.00002 -0.00026 0.00046 0.00020 3.12347 D3 -1.05725 -0.00003 -0.00036 -0.00042 -0.00078 -1.05803 D4 -2.25340 0.00004 0.00079 0.00094 0.00173 -2.25167 D5 -0.01276 0.00001 0.00006 0.00059 0.00066 -0.01210 D6 2.08991 -0.00004 -0.00005 -0.00028 -0.00033 2.08958 D7 0.03469 0.00000 0.00046 0.00067 0.00112 0.03581 D8 -3.13392 -0.00001 0.00025 0.00041 0.00066 -3.13326 D9 -3.11289 0.00001 0.00012 0.00052 0.00064 -3.11225 D10 0.00169 0.00001 -0.00009 0.00026 0.00017 0.00186 D11 -0.86112 -0.00005 -0.00174 -0.00324 -0.00498 -0.86610 D12 2.29600 -0.00003 -0.00411 -0.00406 -0.00817 2.28784 D13 -3.11054 -0.00007 -0.00099 -0.00330 -0.00430 -3.11483 D14 0.04659 -0.00005 -0.00336 -0.00412 -0.00748 0.03911 D15 1.09035 -0.00009 -0.00181 -0.00311 -0.00492 1.08543 D16 -2.03571 -0.00007 -0.00417 -0.00393 -0.00811 -2.04382 D17 0.94005 0.00002 0.00005 -0.00043 -0.00038 0.93967 D18 2.94647 -0.00007 -0.00002 -0.00149 -0.00151 2.94496 D19 -1.08099 0.00006 0.00052 0.00024 0.00076 -1.08023 D20 0.92544 -0.00002 0.00044 -0.00082 -0.00038 0.92506 D21 3.08604 0.00003 -0.00016 -0.00017 -0.00033 3.08571 D22 -1.19072 -0.00005 -0.00024 -0.00123 -0.00147 -1.19219 D23 -0.01674 0.00005 0.00182 0.00383 0.00565 -0.01109 D24 3.12341 0.00009 -0.00012 0.00633 0.00621 3.12962 D25 3.10888 0.00003 0.00426 0.00467 0.00893 3.11780 D26 -0.03416 0.00006 0.00232 0.00717 0.00949 -0.02467 D27 -0.00675 0.00002 0.00106 0.00185 0.00291 -0.00384 D28 3.11696 -0.00004 0.00162 -0.00076 0.00086 3.11782 D29 -3.13081 0.00004 -0.00161 0.00093 -0.00068 -3.13149 D30 -0.00710 -0.00001 -0.00106 -0.00168 -0.00273 -0.00983 D31 0.88934 0.00002 -0.00089 -0.00220 -0.00309 0.88626 D32 -3.13185 0.00002 -0.00112 -0.00173 -0.00285 -3.13470 D33 -1.13121 0.00006 -0.00088 -0.00185 -0.00274 -1.13395 D34 -2.25087 -0.00001 0.00097 -0.00460 -0.00362 -2.25449 D35 0.01112 -0.00002 0.00074 -0.00413 -0.00339 0.00774 D36 2.01176 0.00003 0.00098 -0.00425 -0.00328 2.00848 D37 0.00256 0.00001 0.00094 0.00017 0.00111 0.00367 D38 3.13210 -0.00004 0.00112 -0.00246 -0.00134 3.13076 D39 -3.14061 0.00005 -0.00118 0.00290 0.00172 -3.13888 D40 -0.01106 0.00000 -0.00100 0.00027 -0.00073 -0.01179 D41 -0.92870 -0.00003 -0.00044 -0.00023 -0.00067 -0.92937 D42 2.23789 -0.00002 -0.00025 0.00001 -0.00024 2.23765 D43 3.09615 -0.00001 -0.00019 -0.00049 -0.00069 3.09546 D44 -0.02044 0.00000 0.00000 -0.00025 -0.00026 -0.02070 D45 1.10957 0.00001 -0.00005 -0.00030 -0.00035 1.10923 D46 -2.00702 0.00001 0.00014 -0.00006 0.00008 -2.00694 D47 1.00163 -0.00005 -0.00033 -0.00093 -0.00127 1.00036 D48 -1.03963 -0.00002 -0.00024 -0.00087 -0.00111 -1.04074 D49 3.12529 -0.00002 -0.00015 -0.00101 -0.00117 3.12412 D50 0.05857 -0.00002 0.00021 0.00091 0.00111 0.05968 D51 -1.88457 -0.00007 -0.00058 0.00073 0.00015 -1.88442 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.016107 0.001800 NO RMS Displacement 0.004982 0.001200 NO Predicted change in Energy=-2.723519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119905 -1.251604 1.565750 2 6 0 0.424526 0.170532 1.230046 3 6 0 -0.800139 0.847330 0.662939 4 6 0 -1.431504 0.056004 -0.422654 5 6 0 -0.678113 -1.240544 -0.709344 6 6 0 -0.463844 -1.975595 0.597263 7 1 0 -0.751055 2.593295 1.885558 8 1 0 0.373706 -1.618473 2.552708 9 1 0 0.887226 0.737673 2.057101 10 6 0 -1.233984 2.032501 1.099119 11 6 0 -2.530131 0.399726 -1.095394 12 1 0 -1.118002 -1.854747 -1.520407 13 1 0 -0.758477 -3.011516 0.669940 14 1 0 -3.079184 1.313822 -0.911801 15 1 0 -2.956984 -0.198296 -1.888350 16 1 0 -2.096026 2.538639 0.688522 17 8 0 0.630587 -0.905331 -1.219390 18 16 0 1.606181 0.076297 -0.229211 19 8 0 1.725283 1.422734 -0.770030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492636 0.000000 3 C 2.463143 1.509792 0.000000 4 C 2.840856 2.487847 1.484362 0.000000 5 C 2.411018 2.639731 2.501453 1.526705 0.000000 6 C 1.342719 2.407380 2.843644 2.470626 1.514408 7 H 3.955262 2.771546 2.132041 3.496955 4.630027 8 H 1.083095 2.225434 3.321043 3.862052 3.448208 9 H 2.188019 1.104427 2.191556 3.462711 3.743908 10 C 3.582752 2.496944 1.335330 2.502269 3.780523 11 C 4.102594 3.766988 2.506981 1.333306 2.503895 12 H 3.379432 3.747818 3.488445 2.225829 1.108409 13 H 2.161324 3.440733 3.859077 3.325118 2.246158 14 H 4.791017 4.262700 2.809175 2.129840 3.511541 15 H 4.744209 4.614655 3.500626 2.130733 2.769403 16 H 4.477256 3.500623 2.130845 2.799960 4.271619 17 O 2.852667 2.683222 2.943121 2.410638 1.444026 18 S 2.682205 1.880058 2.679701 3.043906 2.680036 19 O 3.896818 2.694491 2.960109 3.457444 3.587902 6 7 8 9 10 6 C 0.000000 7 H 4.755728 0.000000 8 H 2.157034 4.410121 0.000000 9 H 3.364274 2.481275 2.461860 0.000000 10 C 4.112154 1.079905 4.245845 2.663427 0.000000 11 C 3.574462 4.106450 5.080753 4.661627 3.026853 12 H 2.219696 5.614296 4.344109 4.851818 4.688930 13 H 1.079455 5.735127 2.601389 4.323074 5.084526 14 H 4.465147 3.857778 5.702950 4.987859 2.822245 15 H 3.943705 5.186664 5.730044 5.587537 4.107330 16 H 4.801109 1.801341 5.182311 3.743832 1.080686 17 O 2.375599 4.877501 3.847504 3.674333 4.181264 18 S 3.029574 4.045254 3.482860 2.486269 3.695637 19 O 4.267365 3.815050 4.702796 3.027262 3.552857 11 12 13 14 15 11 C 0.000000 12 H 2.693954 0.000000 13 H 4.229862 2.502997 0.000000 14 H 1.082006 3.775773 5.157144 0.000000 15 H 1.081024 2.502212 4.392322 1.804185 0.000000 16 H 2.818821 5.013754 5.709080 2.242278 3.856466 17 O 3.421796 2.012353 3.151997 4.333780 3.717266 18 S 4.238390 3.580124 3.991825 4.893878 4.863190 19 O 4.388730 4.403318 5.282532 4.807792 5.079567 16 17 18 19 16 H 0.000000 17 O 4.789099 0.000000 18 S 4.540010 1.701715 0.000000 19 O 4.239695 2.611546 1.455872 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 0.341185 -0.990560 1.702547 2 6 0 0.460309 0.396736 1.164793 3 6 0 -0.844844 0.829136 0.541034 4 6 0 -1.379583 -0.179730 -0.407424 5 6 0 -0.470244 -1.399875 -0.530624 6 6 0 -0.153910 -1.910853 0.859436 7 1 0 -1.007587 2.722512 1.507597 8 1 0 0.647456 -1.180098 2.724001 9 1 0 0.854073 1.127971 1.892809 10 6 0 -1.421891 2.000724 0.819433 11 6 0 -2.518348 -0.073687 -1.092750 12 1 0 -0.835285 -2.172239 -1.236860 13 1 0 -0.314229 -2.954685 1.082897 14 1 0 -3.177353 0.781703 -1.023772 15 1 0 -2.872363 -0.825983 -1.783645 16 1 0 -2.344451 2.332690 0.364941 17 8 0 0.781211 -0.979809 -1.115958 18 16 0 1.632487 0.245322 -0.297291 19 8 0 1.575527 1.506262 -1.022790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590172 1.1201580 0.9672622 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 352.8104846238 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:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001197 0.001080 -0.002434 Ang= 0.33 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) = -0.323570231923E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9991 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 -0.000077013 -0.000089984 0.000002417 2 6 0.000131710 0.000044225 -0.000185763 3 6 -0.000044467 -0.000010000 0.000022636 4 6 0.000007010 -0.000048006 0.000050711 5 6 -0.000020761 0.000008887 -0.000000144 6 6 0.000072761 -0.000022241 0.000040427 7 1 -0.000007174 -0.000001391 0.000005542 8 1 -0.000001337 0.000007913 -0.000007366 9 1 0.000035556 0.000012840 -0.000020979 10 6 0.000015035 0.000014623 -0.000022358 11 6 0.000090718 0.000077129 -0.000105674 12 1 -0.000025955 -0.000007686 0.000012632 13 1 -0.000006042 0.000005572 0.000004632 14 1 -0.000019188 -0.000000786 0.000015102 15 1 -0.000020057 -0.000020437 0.000018623 16 1 -0.000015600 -0.000010000 0.000020492 17 8 -0.000060363 0.000002180 -0.000074489 18 16 -0.000009934 0.000076978 0.000227040 19 8 -0.000044899 -0.000039818 -0.000003481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227040 RMS 0.000057054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187191 RMS 0.000027322 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= -3.49D-06 DEPred=-2.72D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.0454D-01 7.4570D-02 Trust test= 1.28D+00 RLast= 2.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00376 0.01210 0.01284 0.01399 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03275 0.04952 0.05275 0.05327 0.07001 Eigenvalues --- 0.07807 0.08421 0.10465 0.11246 0.12627 Eigenvalues --- 0.13527 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18478 0.20727 0.23270 Eigenvalues --- 0.24998 0.25030 0.28358 0.28665 0.29798 Eigenvalues --- 0.31384 0.32225 0.32773 0.33205 0.34099 Eigenvalues --- 0.35618 0.35764 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51629 0.58399 0.59004 Eigenvalues --- 0.92981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.64833108D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39551 -0.39613 0.00062 Iteration 1 RMS(Cart)= 0.00402791 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82067 0.00009 0.00022 0.00012 0.00034 2.82101 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R4 2.85309 0.00001 -0.00007 0.00005 -0.00002 2.85307 R5 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R6 3.55279 -0.00019 -0.00028 -0.00073 -0.00101 3.55178 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R9 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R10 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R11 2.86182 0.00003 0.00010 0.00012 0.00023 2.86204 R12 2.09459 0.00001 0.00001 0.00001 0.00003 2.09462 R13 2.72881 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R14 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R15 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R16 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R17 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R18 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R19 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21599 R20 2.75120 -0.00004 -0.00014 -0.00003 -0.00018 2.75102 A1 2.02665 0.00001 -0.00003 -0.00009 -0.00012 2.02654 A2 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A3 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A4 1.92414 -0.00001 -0.00073 -0.00044 -0.00118 1.92296 A5 1.98924 0.00001 0.00026 0.00001 0.00027 1.98951 A6 1.82873 0.00002 -0.00017 0.00029 0.00012 1.82885 A7 1.97243 0.00000 0.00000 0.00006 0.00006 1.97249 A8 1.81393 0.00001 0.00106 0.00043 0.00148 1.81541 A9 1.92161 -0.00003 -0.00034 -0.00029 -0.00064 1.92098 A10 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A11 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A12 2.18201 0.00000 0.00005 0.00001 0.00006 2.18207 A13 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A14 2.19206 -0.00001 -0.00002 -0.00009 -0.00011 2.19195 A15 2.13034 0.00000 -0.00007 -0.00002 -0.00008 2.13026 A16 1.89653 0.00003 -0.00006 0.00053 0.00046 1.89699 A17 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A18 1.89274 -0.00004 0.00022 -0.00056 -0.00034 1.89240 A19 2.00261 0.00000 0.00013 -0.00015 -0.00002 2.00259 A20 1.86418 0.00000 -0.00019 -0.00008 -0.00026 1.86391 A21 1.80272 0.00002 -0.00007 0.00028 0.00021 1.80293 A22 2.00657 -0.00001 -0.00002 0.00003 0.00001 2.00658 A23 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A24 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A25 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A26 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A27 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A28 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A29 2.15659 0.00000 0.00000 -0.00002 -0.00001 2.15657 A30 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 2.03528 -0.00002 -0.00003 -0.00026 -0.00029 2.03499 A32 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A33 1.86857 -0.00003 0.00045 -0.00005 0.00039 1.86896 A34 1.94361 -0.00003 -0.00056 -0.00053 -0.00110 1.94251 D1 0.88390 0.00001 0.00050 0.00047 0.00097 0.88487 D2 3.12347 0.00001 0.00008 0.00018 0.00026 3.12373 D3 -1.05803 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D4 -2.25167 0.00000 0.00068 0.00065 0.00133 -2.25034 D5 -0.01210 0.00000 0.00026 0.00036 0.00062 -0.01148 D6 2.08958 -0.00001 -0.00013 0.00020 0.00007 2.08965 D7 0.03581 -0.00002 0.00044 0.00013 0.00057 0.03638 D8 -3.13326 0.00000 0.00026 0.00040 0.00066 -3.13260 D9 -3.11225 -0.00001 0.00025 -0.00007 0.00018 -3.11207 D10 0.00186 0.00000 0.00007 0.00020 0.00027 0.00214 D11 -0.86610 -0.00001 -0.00197 -0.00212 -0.00409 -0.87019 D12 2.28784 0.00000 -0.00322 -0.00219 -0.00541 2.28242 D13 -3.11483 -0.00002 -0.00170 -0.00181 -0.00350 -3.11834 D14 0.03911 -0.00001 -0.00295 -0.00188 -0.00483 0.03427 D15 1.08543 0.00001 -0.00194 -0.00176 -0.00370 1.08173 D16 -2.04382 0.00002 -0.00320 -0.00183 -0.00503 -2.04885 D17 0.93967 0.00000 -0.00015 -0.00046 -0.00061 0.93906 D18 2.94496 -0.00003 -0.00060 -0.00100 -0.00160 2.94336 D19 -1.08023 0.00000 0.00030 -0.00026 0.00004 -1.08019 D20 0.92506 -0.00003 -0.00015 -0.00080 -0.00095 0.92411 D21 3.08571 0.00001 -0.00013 -0.00043 -0.00056 3.08514 D22 -1.19219 -0.00002 -0.00058 -0.00098 -0.00156 -1.19375 D23 -0.01109 0.00003 0.00223 0.00280 0.00503 -0.00606 D24 3.12962 0.00004 0.00246 0.00397 0.00643 3.13606 D25 3.11780 0.00002 0.00352 0.00287 0.00639 3.12420 D26 -0.02467 0.00003 0.00375 0.00405 0.00780 -0.01687 D27 -0.00384 -0.00001 0.00115 -0.00060 0.00055 -0.00328 D28 3.11782 0.00002 0.00034 0.00138 0.00172 3.11954 D29 -3.13149 0.00000 -0.00027 -0.00068 -0.00094 -3.13243 D30 -0.00983 0.00003 -0.00108 0.00130 0.00022 -0.00961 D31 0.88626 -0.00002 -0.00122 -0.00207 -0.00329 0.88297 D32 -3.13470 -0.00001 -0.00112 -0.00189 -0.00301 -3.13771 D33 -1.13395 -0.00002 -0.00108 -0.00196 -0.00304 -1.13699 D34 -2.25449 -0.00003 -0.00144 -0.00320 -0.00463 -2.25912 D35 0.00774 -0.00002 -0.00134 -0.00301 -0.00436 0.00338 D36 2.00848 -0.00003 -0.00130 -0.00309 -0.00438 2.00410 D37 0.00367 -0.00002 0.00044 -0.00173 -0.00130 0.00237 D38 3.13076 0.00002 -0.00053 0.00083 0.00030 3.13105 D39 -3.13888 -0.00001 0.00068 -0.00045 0.00023 -3.13865 D40 -0.01179 0.00004 -0.00029 0.00211 0.00183 -0.00997 D41 -0.92937 0.00002 -0.00026 0.00044 0.00017 -0.92919 D42 2.23765 0.00001 -0.00009 0.00019 0.00009 2.23775 D43 3.09546 0.00001 -0.00027 0.00022 -0.00005 3.09541 D44 -0.02070 0.00000 -0.00010 -0.00003 -0.00013 -0.02083 D45 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D46 -2.00694 -0.00002 0.00003 -0.00024 -0.00021 -2.00715 D47 1.00036 0.00002 -0.00050 -0.00028 -0.00078 0.99958 D48 -1.04074 0.00000 -0.00044 -0.00057 -0.00101 -1.04175 D49 3.12412 0.00000 -0.00046 -0.00051 -0.00097 3.12315 D50 0.05968 -0.00002 0.00044 0.00073 0.00117 0.06085 D51 -1.88442 0.00002 0.00006 0.00088 0.00095 -1.88347 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012674 0.001800 NO RMS Displacement 0.004028 0.001200 NO Predicted change in Energy=-1.008672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121184 -1.250192 1.566210 2 6 0 0.426064 0.171560 1.228328 3 6 0 -0.800320 0.847107 0.663481 4 6 0 -1.430762 0.056501 -0.423163 5 6 0 -0.679081 -1.241407 -0.708174 6 6 0 -0.464170 -1.974930 0.599325 7 1 0 -0.755264 2.589771 1.890907 8 1 0 0.375800 -1.615908 2.553356 9 1 0 0.890382 0.739658 2.053820 10 6 0 -1.237113 2.029860 1.103201 11 6 0 -2.526614 0.402648 -1.099167 12 1 0 -1.120303 -1.856349 -1.517971 13 1 0 -0.759746 -3.010447 0.673744 14 1 0 -3.074364 1.317830 -0.917033 15 1 0 -2.953076 -0.195009 -1.892625 16 1 0 -2.101367 2.534329 0.695229 17 8 0 0.629478 -0.908132 -1.219552 18 16 0 1.605815 0.075238 -0.231644 19 8 0 1.723427 1.420316 -0.775906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492814 0.000000 3 C 2.462266 1.509779 0.000000 4 C 2.841406 2.487662 1.484355 0.000000 5 C 2.411084 2.639670 2.501605 1.526703 0.000000 6 C 1.342666 2.407401 2.842711 2.471132 1.514528 7 H 3.952076 2.771695 2.132014 3.496952 4.630222 8 H 1.083067 2.225594 3.319839 3.862678 3.448275 9 H 2.188362 1.104429 2.191589 3.462637 3.743854 10 C 3.580236 2.497017 1.335307 2.502285 3.780697 11 C 4.104504 3.766821 2.506903 1.333301 2.503832 12 H 3.379481 3.747775 3.488523 2.225755 1.108423 13 H 2.161258 3.440767 3.857781 3.325603 2.246265 14 H 4.792991 4.262570 2.809071 2.129856 3.511509 15 H 4.746370 4.614467 3.500577 2.130732 2.769283 16 H 4.474476 3.500683 2.130833 2.800025 4.271840 17 O 2.852340 2.683138 2.944657 2.410258 1.443921 18 S 2.682009 1.879524 2.680768 3.042668 2.679810 19 O 3.896704 2.694346 2.961368 3.454465 3.586280 6 7 8 9 10 6 C 0.000000 7 H 4.752832 0.000000 8 H 2.157008 4.405211 0.000000 9 H 3.364424 2.481454 2.462320 0.000000 10 C 4.109704 1.079889 4.242176 2.663556 0.000000 11 C 3.576510 4.106304 5.083257 4.661627 3.026724 12 H 2.219800 5.614418 4.344172 4.851782 4.689009 13 H 1.079444 5.730964 2.601374 4.323288 5.081044 14 H 4.467070 3.857536 5.705615 4.987932 2.822025 15 H 3.946211 5.186568 5.732985 5.587504 4.107255 16 H 4.798231 1.801309 5.178171 3.743952 1.080678 17 O 2.375382 4.881373 3.847094 3.673996 4.184632 18 S 3.029610 4.050037 3.482691 2.485286 3.699270 19 O 4.266678 3.824059 4.703057 3.027311 3.559127 11 12 13 14 15 11 C 0.000000 12 H 2.693729 0.000000 13 H 4.232523 2.503109 0.000000 14 H 1.082016 3.775565 5.159652 0.000000 15 H 1.081036 2.501895 4.395866 1.804209 0.000000 16 H 2.818644 5.013860 5.704818 2.241870 3.856381 17 O 3.419584 2.012437 3.151863 4.331844 3.714333 18 S 4.235182 3.580137 3.992124 4.890590 4.859566 19 O 4.382123 4.401590 5.281979 4.800961 5.072083 16 17 18 19 16 H 0.000000 17 O 4.793166 0.000000 18 S 4.544163 1.701826 0.000000 19 O 4.246682 2.610598 1.455778 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 0.344585 -0.986244 1.704266 2 6 0 0.458379 0.400752 1.164094 3 6 0 -0.849415 0.825829 0.540862 4 6 0 -1.377416 -0.185118 -0.409143 5 6 0 -0.463835 -1.402442 -0.528795 6 6 0 -0.146620 -1.909791 0.862523 7 1 0 -1.025684 2.715681 1.511876 8 1 0 0.650984 -1.172772 2.726206 9 1 0 0.849262 1.134954 1.890676 10 6 0 -1.434788 1.992599 0.821989 11 6 0 -2.513306 -0.082247 -1.099695 12 1 0 -0.825585 -2.177425 -1.233876 13 1 0 -0.303435 -2.953752 1.087811 14 1 0 -3.175177 0.771164 -1.033535 15 1 0 -2.862590 -0.836051 -1.791374 16 1 0 -2.360197 2.318629 0.369012 17 8 0 0.786586 -0.978950 -1.113609 18 16 0 1.631615 0.251828 -0.296710 19 8 0 1.568549 1.510239 -1.025897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584659 1.1196832 0.9681501 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 352.8156948805 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:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000413 0.000471 -0.002174 Ang= 0.26 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) = -0.323582809511E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9991 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 -0.000032798 -0.000028122 0.000038209 2 6 0.000093176 -0.000027132 -0.000078665 3 6 -0.000027769 0.000010883 -0.000022477 4 6 0.000015701 -0.000028094 0.000015299 5 6 -0.000037653 -0.000028384 0.000054520 6 6 0.000020797 -0.000013426 -0.000028228 7 1 0.000009670 0.000011898 -0.000008513 8 1 0.000003422 0.000010457 0.000000069 9 1 0.000009542 0.000004278 0.000018871 10 6 -0.000008668 0.000002249 0.000017841 11 6 -0.000006521 0.000012932 -0.000021279 12 1 -0.000017752 -0.000011746 0.000024864 13 1 0.000001883 -0.000002460 -0.000005778 14 1 0.000006919 0.000018578 -0.000014395 15 1 0.000003700 0.000000493 -0.000007871 16 1 0.000000361 0.000003816 -0.000001084 17 8 -0.000019005 -0.000017712 -0.000099176 18 16 -0.000003027 0.000000515 0.000131555 19 8 -0.000011975 0.000080978 -0.000013761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131555 RMS 0.000034203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087052 RMS 0.000021940 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= -1.26D-06 DEPred=-1.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0753D-02 Trust test= 1.25D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00266 0.01207 0.01291 0.01379 0.01767 Eigenvalues --- 0.01915 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03574 0.04957 0.05273 0.05339 0.06946 Eigenvalues --- 0.07975 0.08379 0.10616 0.11391 0.12929 Eigenvalues --- 0.14112 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16050 0.18223 0.20717 0.22127 Eigenvalues --- 0.25007 0.25044 0.28275 0.28634 0.29772 Eigenvalues --- 0.31234 0.32357 0.32781 0.33251 0.33756 Eigenvalues --- 0.35618 0.35753 0.35871 0.35909 0.35999 Eigenvalues --- 0.36061 0.37565 0.51916 0.58394 0.59041 Eigenvalues --- 0.94214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.31933628D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37217 -0.24893 -0.28096 0.15772 Iteration 1 RMS(Cart)= 0.00245236 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 0.00004 0.00023 -0.00009 0.00015 2.82115 R2 2.53727 0.00003 -0.00004 0.00001 -0.00003 2.53724 R3 2.04670 0.00000 -0.00001 -0.00001 -0.00003 2.04667 R4 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R5 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R6 3.55178 -0.00009 -0.00068 0.00006 -0.00062 3.55117 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R9 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R10 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R11 2.86204 0.00000 0.00013 -0.00013 0.00001 2.86205 R12 2.09462 0.00000 0.00002 -0.00003 -0.00001 2.09460 R13 2.72862 0.00004 -0.00011 0.00019 0.00008 2.72869 R14 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R15 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R16 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R17 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R18 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R19 3.21599 0.00008 0.00011 0.00031 0.00042 3.21641 R20 2.75102 0.00008 -0.00008 0.00013 0.00005 2.75107 A1 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A2 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A3 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A4 1.92296 0.00001 -0.00031 -0.00015 -0.00046 1.92250 A5 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A6 1.82885 0.00004 0.00013 0.00027 0.00040 1.82925 A7 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A8 1.81541 -0.00003 0.00034 -0.00001 0.00032 1.81573 A9 1.92098 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A10 1.96120 0.00000 -0.00009 -0.00005 -0.00014 1.96106 A11 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A12 2.18207 0.00001 0.00004 0.00004 0.00009 2.18216 A13 1.96098 0.00000 0.00009 0.00000 0.00008 1.96106 A14 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A15 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A16 1.89699 0.00003 0.00027 0.00033 0.00060 1.89759 A17 1.99550 0.00000 -0.00004 -0.00003 -0.00008 1.99542 A18 1.89240 -0.00005 -0.00030 -0.00030 -0.00059 1.89181 A19 2.00259 -0.00002 0.00003 -0.00031 -0.00027 2.00232 A20 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86390 A21 1.80293 0.00001 0.00008 0.00021 0.00030 1.80323 A22 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A23 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A24 2.07748 0.00000 0.00003 -0.00009 -0.00006 2.07741 A25 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A26 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A27 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A28 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A30 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A31 2.03499 -0.00003 -0.00010 -0.00025 -0.00035 2.03464 A32 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A33 1.86896 -0.00004 -0.00009 0.00007 -0.00002 1.86894 A34 1.94251 0.00001 -0.00045 0.00006 -0.00039 1.94212 D1 0.88487 -0.00001 0.00029 0.00027 0.00056 0.88543 D2 3.12373 0.00000 0.00025 -0.00009 0.00015 3.12388 D3 -1.05832 0.00001 -0.00003 0.00021 0.00019 -1.05814 D4 -2.25034 -0.00001 0.00032 0.00019 0.00051 -2.24983 D5 -0.01148 0.00000 0.00028 -0.00018 0.00010 -0.01138 D6 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D7 0.03638 -0.00002 0.00013 -0.00014 -0.00001 0.03637 D8 -3.13260 -0.00001 0.00020 -0.00015 0.00005 -3.13255 D9 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D10 0.00214 0.00000 0.00017 -0.00007 0.00010 0.00223 D11 -0.87019 0.00001 -0.00129 -0.00084 -0.00213 -0.87231 D12 2.28242 0.00001 -0.00102 -0.00103 -0.00205 2.28037 D13 -3.11834 0.00001 -0.00135 -0.00033 -0.00168 -3.12002 D14 0.03427 0.00001 -0.00108 -0.00052 -0.00161 0.03267 D15 1.08173 0.00004 -0.00110 -0.00060 -0.00170 1.08002 D16 -2.04885 0.00004 -0.00084 -0.00079 -0.00163 -2.05048 D17 0.93906 -0.00001 -0.00030 -0.00030 -0.00059 0.93847 D18 2.94336 0.00000 -0.00077 -0.00019 -0.00096 2.94240 D19 -1.08019 -0.00002 -0.00014 -0.00024 -0.00038 -1.08057 D20 0.92411 -0.00001 -0.00062 -0.00013 -0.00075 0.92336 D21 3.08514 0.00000 -0.00017 -0.00034 -0.00051 3.08463 D22 -1.19375 0.00000 -0.00065 -0.00023 -0.00088 -1.19463 D23 -0.00606 0.00001 0.00168 0.00114 0.00282 -0.00324 D24 3.13606 0.00002 0.00322 0.00165 0.00487 3.14092 D25 3.12420 0.00001 0.00141 0.00133 0.00274 3.12694 D26 -0.01687 0.00002 0.00294 0.00184 0.00479 -0.01208 D27 -0.00328 0.00001 0.00005 0.00041 0.00046 -0.00282 D28 3.11954 0.00000 -0.00004 0.00025 0.00021 3.11975 D29 -3.13243 0.00002 0.00035 0.00020 0.00055 -3.13189 D30 -0.00961 0.00000 0.00026 0.00003 0.00029 -0.00932 D31 0.88297 -0.00002 -0.00117 -0.00093 -0.00210 0.88087 D32 -3.13771 -0.00001 -0.00093 -0.00109 -0.00202 -3.13972 D33 -1.13699 -0.00003 -0.00104 -0.00104 -0.00208 -1.13907 D34 -2.25912 -0.00002 -0.00264 -0.00142 -0.00406 -2.26319 D35 0.00338 -0.00002 -0.00240 -0.00158 -0.00398 -0.00060 D36 2.00410 -0.00004 -0.00251 -0.00153 -0.00404 2.00006 D37 0.00237 0.00002 -0.00080 0.00035 -0.00046 0.00191 D38 3.13105 -0.00001 -0.00060 -0.00049 -0.00108 3.12997 D39 -3.13865 0.00002 0.00087 0.00090 0.00178 -3.13687 D40 -0.00997 0.00000 0.00108 0.00007 0.00115 -0.00882 D41 -0.92919 0.00002 0.00020 0.00033 0.00053 -0.92867 D42 2.23775 0.00001 0.00013 0.00035 0.00047 2.23822 D43 3.09541 0.00001 -0.00001 0.00034 0.00033 3.09575 D44 -0.02083 0.00000 -0.00008 0.00036 0.00028 -0.02055 D45 1.10910 -0.00001 -0.00007 0.00020 0.00013 1.10923 D46 -2.00715 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D47 0.99958 0.00003 -0.00028 0.00002 -0.00027 0.99931 D48 -1.04175 0.00001 -0.00040 -0.00026 -0.00066 -1.04241 D49 3.12315 0.00001 -0.00043 -0.00005 -0.00048 3.12267 D50 0.06085 0.00000 0.00047 0.00035 0.00082 0.06167 D51 -1.88347 0.00003 0.00065 0.00023 0.00088 -1.88259 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007721 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy=-3.471938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122191 -1.249856 1.566669 2 6 0 0.426742 0.171777 1.227652 3 6 0 -0.800786 0.846609 0.664253 4 6 0 -1.430829 0.056359 -0.422894 5 6 0 -0.680038 -1.242272 -0.707054 6 6 0 -0.463976 -1.975075 0.600662 7 1 0 -0.756742 2.588256 1.893165 8 1 0 0.377739 -1.614932 2.553794 9 1 0 0.891917 0.740311 2.052419 10 6 0 -1.238652 2.028412 1.105451 11 6 0 -2.524484 0.404446 -1.101494 12 1 0 -1.122261 -1.857813 -1.515838 13 1 0 -0.759534 -3.010540 0.675855 14 1 0 -3.070677 1.320925 -0.921119 15 1 0 -2.950174 -0.192538 -1.895886 16 1 0 -2.103823 2.532245 0.698643 17 8 0 0.628124 -0.909407 -1.219832 18 16 0 1.604780 0.075388 -0.233276 19 8 0 1.720452 1.420149 -0.778803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492891 0.000000 3 C 2.461992 1.509848 0.000000 4 C 2.841906 2.487608 1.484365 0.000000 5 C 2.411109 2.639618 2.501696 1.526720 0.000000 6 C 1.342648 2.407378 2.842426 2.471679 1.514532 7 H 3.950978 2.771807 2.132018 3.497003 4.630331 8 H 1.083051 2.225619 3.319408 3.863263 3.448318 9 H 2.188423 1.104472 2.191699 3.462675 3.743844 10 C 3.579337 2.497111 1.335306 2.502352 3.780819 11 C 4.106178 3.766801 2.506891 1.333320 2.503846 12 H 3.379367 3.747717 3.488559 2.225712 1.108415 13 H 2.161248 3.440765 3.857386 3.326222 2.246225 14 H 4.795040 4.262593 2.809054 2.129895 3.511546 15 H 4.748330 4.614409 3.500572 2.130742 2.769256 16 H 4.473577 3.500774 2.130835 2.800139 4.272016 17 O 2.852449 2.683225 2.945361 2.409793 1.443963 18 S 2.682190 1.879196 2.680874 3.041585 2.679755 19 O 3.896743 2.694065 2.961081 3.452125 3.585524 6 7 8 9 10 6 C 0.000000 7 H 4.751870 0.000000 8 H 2.157060 4.403439 0.000000 9 H 3.364427 2.481601 2.462301 0.000000 10 C 4.108874 1.079887 4.240799 2.663696 0.000000 11 C 3.578428 4.106326 5.085461 4.661734 3.026753 12 H 2.219609 5.614485 4.344064 4.851765 4.689078 13 H 1.079442 5.729604 2.601493 4.323320 5.079876 14 H 4.469264 3.857540 5.708401 4.988105 2.822027 15 H 3.948591 5.186604 5.735666 5.587574 4.107304 16 H 4.797357 1.801291 5.176757 3.744089 1.080677 17 O 2.375402 4.882853 3.847169 3.674069 4.185997 18 S 3.029787 4.051302 3.482897 2.484894 3.700216 19 O 4.266404 3.826275 4.703275 3.027287 3.560434 11 12 13 14 15 11 C 0.000000 12 H 2.693646 0.000000 13 H 4.235109 2.502772 0.000000 14 H 1.082033 3.775499 5.162683 0.000000 15 H 1.081046 2.501768 4.399306 1.804234 0.000000 16 H 2.818683 5.013980 5.703516 2.241814 3.856466 17 O 3.417477 2.012696 3.151822 4.329519 3.711491 18 S 4.232364 3.580361 3.992424 4.887165 4.856301 19 O 4.376672 4.401054 5.281795 4.794269 5.065903 16 17 18 19 16 H 0.000000 17 O 4.794689 0.000000 18 S 4.545147 1.702049 0.000000 19 O 4.247904 2.610463 1.455803 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 0.347974 -0.985612 1.704485 2 6 0 0.458060 0.401676 1.164082 3 6 0 -0.851653 0.823116 0.542245 4 6 0 -1.376406 -0.188283 -0.409093 5 6 0 -0.460443 -1.403889 -0.528216 6 6 0 -0.141323 -1.910369 0.862987 7 1 0 -1.033947 2.711006 1.515971 8 1 0 0.655365 -1.171217 2.726278 9 1 0 0.847611 1.136882 1.890429 10 6 0 -1.441040 1.987345 0.825503 11 6 0 -2.510432 -0.086088 -1.102840 12 1 0 -0.820882 -2.179953 -1.232768 13 1 0 -0.295512 -2.954700 1.088357 14 1 0 -3.173153 0.766809 -1.038340 15 1 0 -2.856886 -0.839742 -1.796120 16 1 0 -2.367957 2.310688 0.373689 17 8 0 0.788727 -0.977486 -1.113695 18 16 0 1.630448 0.256218 -0.297331 19 8 0 1.562494 1.514155 -1.026946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576678 1.1198672 0.9688679 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 352.8224405043 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:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000199 -0.000038 -0.001306 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) = -0.323587811612E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 0.000005371 0.000001479 0.000018296 2 6 0.000019496 -0.000030691 -0.000000979 3 6 -0.000009414 0.000011077 -0.000029436 4 6 0.000018615 -0.000000633 -0.000014895 5 6 -0.000036868 -0.000025508 0.000062066 6 6 -0.000000258 0.000008263 -0.000031488 7 1 0.000002110 0.000003160 0.000000168 8 1 -0.000000957 0.000005179 0.000001509 9 1 -0.000006579 0.000000100 0.000015225 10 6 0.000008766 -0.000000370 0.000002791 11 6 0.000012671 0.000013726 -0.000017712 12 1 -0.000003864 -0.000004334 0.000011233 13 1 0.000003405 -0.000006151 -0.000003829 14 1 -0.000001222 0.000001282 0.000001870 15 1 -0.000004705 -0.000006195 0.000005546 16 1 -0.000003630 -0.000000890 0.000002339 17 8 -0.000002867 -0.000012083 -0.000046873 18 16 -0.000002586 -0.000039441 0.000035275 19 8 0.000002516 0.000082030 -0.000011105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082030 RMS 0.000020383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080134 RMS 0.000013343 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= -5.00D-07 DEPred=-3.47D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00246 0.01183 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02918 0.02961 0.02967 Eigenvalues --- 0.03746 0.04960 0.05282 0.05394 0.06938 Eigenvalues --- 0.08020 0.08233 0.10616 0.11448 0.12220 Eigenvalues --- 0.13622 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20637 0.21737 Eigenvalues --- 0.25011 0.25046 0.28144 0.28689 0.29758 Eigenvalues --- 0.31310 0.32185 0.32782 0.33181 0.33629 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37603 0.51864 0.58409 0.59059 Eigenvalues --- 0.94129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.31590239D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52938 -0.54113 -0.17658 0.23589 -0.04756 Iteration 1 RMS(Cart)= 0.00076424 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R4 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R5 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R6 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R9 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88506 R10 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R11 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R12 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R13 2.72869 0.00003 0.00012 0.00000 0.00012 2.72881 R14 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R15 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R16 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R17 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R18 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R19 3.21641 0.00003 0.00024 0.00003 0.00027 3.21667 R20 2.75107 0.00008 0.00008 0.00005 0.00013 2.75120 A1 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A2 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A3 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18556 A4 1.92250 0.00001 0.00001 0.00004 0.00006 1.92256 A5 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A6 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A7 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A8 1.81573 -0.00003 -0.00019 -0.00008 -0.00026 1.81547 A9 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A10 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A11 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A12 2.18216 0.00001 0.00002 0.00006 0.00008 2.18225 A13 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A14 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A15 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A16 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A17 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A18 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A19 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A20 1.86390 0.00001 0.00007 -0.00001 0.00006 1.86395 A21 1.80323 0.00000 0.00018 -0.00006 0.00012 1.80334 A22 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A23 2.19883 0.00000 0.00001 0.00000 0.00000 2.19883 A24 2.07741 0.00000 -0.00004 -0.00001 -0.00006 2.07736 A25 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A29 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A30 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A31 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A32 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A33 1.86894 -0.00002 -0.00011 -0.00008 -0.00020 1.86875 A34 1.94212 0.00002 0.00003 0.00007 0.00011 1.94223 D1 0.88543 -0.00001 0.00011 -0.00011 0.00000 0.88543 D2 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D3 -1.05814 0.00001 0.00020 -0.00004 0.00016 -1.05798 D4 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D5 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D6 2.08979 0.00001 0.00013 0.00004 0.00016 2.08995 D7 0.03637 -0.00001 -0.00016 0.00009 -0.00006 0.03631 D8 -3.13255 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D9 -3.11203 -0.00001 -0.00008 0.00001 -0.00007 -3.11209 D10 0.00223 0.00000 0.00000 -0.00018 -0.00017 0.00206 D11 -0.87231 0.00001 -0.00040 -0.00006 -0.00046 -0.87277 D12 2.28037 0.00000 -0.00009 -0.00033 -0.00041 2.27996 D13 -3.12002 0.00001 -0.00019 -0.00011 -0.00030 -3.12032 D14 0.03267 0.00000 0.00012 -0.00038 -0.00026 0.03241 D15 1.08002 0.00002 -0.00020 -0.00009 -0.00029 1.07974 D16 -2.05048 0.00002 0.00011 -0.00036 -0.00024 -2.05072 D17 0.93847 -0.00001 -0.00023 -0.00008 -0.00031 0.93816 D18 2.94240 0.00001 -0.00021 -0.00001 -0.00022 2.94217 D19 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D20 0.92336 0.00000 -0.00025 -0.00003 -0.00027 0.92309 D21 3.08463 0.00000 -0.00022 0.00000 -0.00022 3.08441 D22 -1.19463 0.00001 -0.00020 0.00007 -0.00014 -1.19477 D23 -0.00324 0.00000 0.00064 0.00021 0.00084 -0.00240 D24 3.14092 0.00000 0.00131 0.00007 0.00138 -3.14088 D25 3.12694 0.00001 0.00032 0.00048 0.00080 3.12774 D26 -0.01208 0.00000 0.00100 0.00034 0.00134 -0.01075 D27 -0.00282 0.00001 -0.00016 0.00033 0.00018 -0.00265 D28 3.11975 0.00001 0.00016 0.00000 0.00016 3.11991 D29 -3.13189 0.00000 0.00019 0.00003 0.00023 -3.13166 D30 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00911 D31 0.88087 -0.00001 -0.00062 -0.00020 -0.00082 0.88005 D32 -3.13972 -0.00001 -0.00066 -0.00006 -0.00072 -3.14045 D33 -1.13907 -0.00003 -0.00068 -0.00019 -0.00087 -1.13994 D34 -2.26319 -0.00001 -0.00127 -0.00007 -0.00134 -2.26452 D35 -0.00060 0.00000 -0.00131 0.00007 -0.00124 -0.00184 D36 2.00006 -0.00002 -0.00133 -0.00006 -0.00139 1.99867 D37 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D38 3.12997 0.00001 -0.00016 0.00024 0.00008 3.13004 D39 -3.13687 0.00000 0.00044 -0.00007 0.00037 -3.13651 D40 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D41 -0.92867 0.00001 0.00034 0.00004 0.00038 -0.92829 D42 2.23822 0.00001 0.00026 0.00022 0.00047 2.23869 D43 3.09575 0.00000 0.00028 -0.00010 0.00018 3.09593 D44 -0.02055 0.00000 0.00020 0.00008 0.00028 -0.02028 D45 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D46 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D47 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D48 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D49 3.12267 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D50 0.06167 0.00000 0.00024 0.00012 0.00036 0.06203 D51 -1.88259 0.00002 0.00034 0.00018 0.00052 -1.88208 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002781 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-7.384318D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122530 -1.249902 1.566851 2 6 0 0.426861 0.171701 1.227562 3 6 0 -0.800874 0.846447 0.664414 4 6 0 -1.430806 0.056319 -0.422882 5 6 0 -0.680432 -1.242632 -0.706600 6 6 0 -0.463857 -1.975241 0.601069 7 1 0 -0.756860 2.587875 1.893654 8 1 0 0.378405 -1.614794 2.553955 9 1 0 0.892128 0.740318 2.052255 10 6 0 -1.238866 2.028073 1.105961 11 6 0 -2.523732 0.405049 -1.102334 12 1 0 -1.123010 -1.858419 -1.514988 13 1 0 -0.759196 -3.010770 0.676381 14 1 0 -3.069431 1.321935 -0.922503 15 1 0 -2.949395 -0.191912 -1.896764 16 1 0 -2.104248 2.531813 0.699478 17 8 0 0.627542 -0.909719 -1.219998 18 16 0 1.604231 0.075683 -0.233836 19 8 0 1.718980 1.420620 -0.779308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842201 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471984 1.514470 7 H 3.950780 2.771781 2.132027 3.497044 4.630329 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104499 2.191717 3.462684 3.743837 10 C 3.579237 2.497108 1.335305 2.502402 3.780838 11 C 4.106838 3.766812 2.506885 1.333325 2.503839 12 H 3.379259 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326631 2.246142 14 H 4.795815 4.262613 2.809046 2.129905 3.511542 15 H 4.748968 4.614405 3.500566 2.130741 2.769240 16 H 4.473505 3.500787 2.130838 2.800230 4.272088 17 O 2.852593 2.683336 2.945420 2.409444 1.444024 18 S 2.682366 1.879123 2.680571 3.040980 2.679766 19 O 3.896768 2.693863 2.960350 3.451016 3.585440 6 7 8 9 10 6 C 0.000000 7 H 4.751701 0.000000 8 H 2.157103 4.403096 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108781 1.079892 4.240605 2.663629 0.000000 11 C 3.579169 4.106399 5.086317 4.661753 3.026823 12 H 2.219420 5.614484 4.343949 4.851745 4.689096 13 H 1.079452 5.729449 2.601570 4.323258 5.079819 14 H 4.470085 3.857632 5.709440 4.988127 2.822103 15 H 3.949345 5.186684 5.736527 5.587585 4.107384 16 H 4.797302 1.801291 5.176582 3.744026 1.080679 17 O 2.375453 4.883089 3.847326 3.674270 4.186190 18 S 3.029908 4.051182 3.483122 2.484963 3.700011 19 O 4.266391 3.825832 4.703352 3.027250 3.559788 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236181 2.502473 0.000000 14 H 1.082038 3.775479 5.163908 0.000000 15 H 1.081050 2.501735 4.400455 1.804253 0.000000 16 H 2.818798 5.014063 5.703501 2.241920 3.856609 17 O 3.416576 2.012830 3.151779 4.328555 3.710491 18 S 4.231176 3.580495 3.992552 4.885746 4.855146 19 O 4.374511 4.401163 5.281818 4.791568 5.063862 16 17 18 19 16 H 0.000000 17 O 4.794915 0.000000 18 S 4.544938 1.702190 0.000000 19 O 4.247191 2.610732 1.455872 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 0.349395 -0.986055 1.704310 2 6 0 0.458296 0.401432 1.164211 3 6 0 -0.851962 0.822205 0.542980 4 6 0 -1.376084 -0.189026 -0.408880 5 6 0 -0.459716 -1.404295 -0.528132 6 6 0 -0.139609 -1.910894 0.862734 7 1 0 -1.035356 2.709397 1.517870 8 1 0 0.657333 -1.171665 2.725934 9 1 0 0.847541 1.136672 1.890728 10 6 0 -1.442167 1.985791 0.827170 11 6 0 -2.509633 -0.086673 -1.103392 12 1 0 -0.820056 -2.180532 -1.232526 13 1 0 -0.292866 -2.955437 1.087811 14 1 0 -3.172468 0.766157 -1.039061 15 1 0 -2.855661 -0.840242 -1.796983 16 1 0 -2.369545 2.308647 0.375946 17 8 0 0.788907 -0.976902 -1.114206 18 16 0 1.629879 0.257553 -0.297910 19 8 0 1.560079 1.515808 -1.026940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572615 1.1201243 0.9691575 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 352.8268232889 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:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 -0.000130 -0.000354 Ang= -0.05 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) = -0.323588812243E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9991 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 0.000003681 0.000006945 0.000001659 2 6 -0.000001869 -0.000008623 0.000015813 3 6 -0.000008802 0.000005857 -0.000013500 4 6 -0.000002367 0.000003330 0.000001102 5 6 -0.000015811 -0.000003716 0.000016625 6 6 0.000001521 0.000006356 -0.000007951 7 1 -0.000001525 -0.000001337 0.000001416 8 1 -0.000000868 -0.000000518 -0.000000477 9 1 -0.000002394 -0.000000563 0.000000814 10 6 0.000004024 -0.000002458 -0.000001160 11 6 -0.000002711 -0.000000420 0.000005087 12 1 -0.000000766 -0.000001348 -0.000002789 13 1 0.000000989 -0.000003445 0.000001101 14 1 0.000003263 0.000001201 -0.000002025 15 1 0.000000924 0.000000027 -0.000000083 16 1 -0.000000734 -0.000000699 0.000000278 17 8 0.000019526 0.000001712 0.000000652 18 16 0.000001114 -0.000028184 -0.000014483 19 8 0.000002807 0.000025884 -0.000002079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028184 RMS 0.000007876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024912 RMS 0.000003975 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= -1.00D-07 DEPred=-7.38D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.02D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01198 0.01228 0.01321 0.01762 Eigenvalues --- 0.01898 0.02055 0.02898 0.02955 0.02996 Eigenvalues --- 0.03849 0.04960 0.05277 0.05323 0.07018 Eigenvalues --- 0.07161 0.08249 0.09999 0.11240 0.11806 Eigenvalues --- 0.13321 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17901 0.20686 0.22406 Eigenvalues --- 0.24953 0.25056 0.28108 0.28692 0.29819 Eigenvalues --- 0.31375 0.31946 0.32793 0.33195 0.33912 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37618 0.51678 0.58433 0.59209 Eigenvalues --- 0.91234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.13887570D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09706 -0.08908 -0.03534 0.03117 -0.00382 Iteration 1 RMS(Cart)= 0.00008119 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R6 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R9 2.88506 0.00000 0.00000 0.00001 0.00000 2.88506 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R14 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R20 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 A1 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A2 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A3 2.18556 0.00000 0.00001 -0.00001 0.00000 2.18555 A4 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A5 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A6 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A7 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A8 1.81547 0.00000 -0.00005 0.00001 -0.00005 1.81543 A9 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A11 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A12 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A13 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A17 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A18 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A19 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A20 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A21 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A22 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A24 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A34 1.94223 0.00001 0.00003 0.00004 0.00007 1.94230 D1 0.88543 0.00000 -0.00002 0.00000 -0.00001 0.88542 D2 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D3 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D4 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D5 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D6 2.08995 0.00000 0.00001 -0.00001 0.00001 2.08996 D7 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D8 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D9 -3.11209 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D10 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D11 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D12 2.27996 0.00000 0.00006 -0.00012 -0.00005 2.27990 D13 -3.12032 0.00000 0.00004 -0.00002 0.00002 -3.12029 D14 0.03241 0.00000 0.00007 -0.00011 -0.00005 0.03237 D15 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07975 D16 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D17 0.93816 0.00000 -0.00002 0.00000 -0.00001 0.93815 D18 2.94217 0.00000 0.00001 0.00004 0.00005 2.94222 D19 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D20 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D21 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D22 -1.19477 0.00000 0.00002 0.00004 0.00005 -1.19471 D23 -0.00240 0.00000 -0.00001 0.00003 0.00002 -0.00238 D24 -3.14088 0.00000 0.00002 0.00008 0.00010 -3.14078 D25 3.12774 0.00000 -0.00004 0.00013 0.00009 3.12783 D26 -0.01075 0.00000 -0.00001 0.00018 0.00018 -0.01057 D27 -0.00265 0.00000 0.00002 -0.00004 -0.00003 -0.00267 D28 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D29 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D30 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D31 0.88005 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D32 -3.14045 0.00000 -0.00001 -0.00001 -0.00002 -3.14047 D33 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D34 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D35 -0.00184 0.00000 -0.00005 -0.00006 -0.00010 -0.00194 D36 1.99867 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D37 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D38 3.13004 0.00000 -0.00001 -0.00003 -0.00004 3.13000 D39 -3.13651 0.00000 0.00005 0.00012 0.00017 -3.13634 D40 -0.00816 0.00000 0.00002 0.00003 0.00005 -0.00810 D41 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D42 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D43 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D44 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D45 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D46 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D47 0.99934 0.00000 0.00002 0.00000 0.00001 0.99936 D48 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D49 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D50 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D51 -1.88208 0.00001 0.00003 0.00005 0.00008 -1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.157071D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,18) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,17) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.082 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,18) 104.822 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,18) 104.0189 -DE/DX = 0.0 ! ! A9 A(9,2,18) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7477 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3284 -DE/DX = 0.0 ! ! A18 A(4,5,17) 108.3675 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.714 -DE/DX = 0.0 ! ! A20 A(6,5,17) 106.7968 -DE/DX = 0.0 ! ! A21 A(12,5,17) 103.324 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6087 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.4198 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.3897 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.5601 -DE/DX = 0.0 ! ! A30 A(14,11,15) 113.0464 -DE/DX = 0.0 ! ! A31 A(5,17,18) 116.5648 -DE/DX = 0.0 ! ! A32 A(2,18,17) 96.9288 -DE/DX = 0.0 ! ! A33 A(2,18,19) 107.0713 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.2816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -60.6176 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.9053 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) 119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -179.4918 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.3099 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0061 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 130.632 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -178.7809 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 1.8571 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) 61.8644 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) -117.4976 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 53.7527 -DE/DX = 0.0 ! ! D18 D(1,2,18,19) 168.5742 -DE/DX = 0.0 ! ! D19 D(3,2,18,17) -61.9325 -DE/DX = 0.0 ! ! D20 D(3,2,18,19) 52.8889 -DE/DX = 0.0 ! ! D21 D(9,2,18,17) 176.7235 -DE/DX = 0.0 ! ! D22 D(9,2,18,19) -68.455 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1376 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.9594 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.206 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -0.6158 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -0.1516 -DE/DX = 0.0 ! ! D28 D(2,3,10,16) 178.7576 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -179.431 -DE/DX = 0.0 ! ! D30 D(4,3,10,16) -0.5218 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4233 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -179.9343 -DE/DX = 0.0 ! ! D33 D(3,4,5,17) -65.3138 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -129.7476 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -0.1052 -DE/DX = 0.0 ! ! D36 D(11,4,5,17) 114.5153 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) 0.097 -DE/DX = 0.0 ! ! D38 D(3,4,11,15) 179.3383 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) -179.7086 -DE/DX = 0.0 ! ! D40 D(5,4,11,15) -0.4673 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1872 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 128.2676 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 177.3835 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -1.1617 -DE/DX = 0.0 ! ! D45 D(17,5,6,1) 63.5596 -DE/DX = 0.0 ! ! D46 D(17,5,6,13) -114.9856 -DE/DX = 0.0 ! ! D47 D(4,5,17,18) 57.2581 -DE/DX = 0.0 ! ! D48 D(6,5,17,18) -59.7406 -DE/DX = 0.0 ! ! D49 D(12,5,17,18) 178.9076 -DE/DX = 0.0 ! ! D50 D(5,17,18,2) 3.554 -DE/DX = 0.0 ! ! D51 D(5,17,18,19) -107.835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122530 -1.249902 1.566851 2 6 0 0.426861 0.171701 1.227562 3 6 0 -0.800874 0.846447 0.664414 4 6 0 -1.430806 0.056319 -0.422882 5 6 0 -0.680432 -1.242632 -0.706600 6 6 0 -0.463857 -1.975241 0.601069 7 1 0 -0.756860 2.587875 1.893654 8 1 0 0.378405 -1.614794 2.553955 9 1 0 0.892128 0.740318 2.052255 10 6 0 -1.238866 2.028073 1.105961 11 6 0 -2.523732 0.405049 -1.102334 12 1 0 -1.123010 -1.858419 -1.514988 13 1 0 -0.759196 -3.010770 0.676381 14 1 0 -3.069431 1.321935 -0.922503 15 1 0 -2.949395 -0.191912 -1.896764 16 1 0 -2.104248 2.531813 0.699478 17 8 0 0.627542 -0.909719 -1.219998 18 16 0 1.604231 0.075683 -0.233836 19 8 0 1.718980 1.420620 -0.779308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842201 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471984 1.514470 7 H 3.950780 2.771781 2.132027 3.497044 4.630329 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104499 2.191717 3.462684 3.743837 10 C 3.579237 2.497108 1.335305 2.502402 3.780838 11 C 4.106838 3.766812 2.506885 1.333325 2.503839 12 H 3.379259 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326631 2.246142 14 H 4.795815 4.262613 2.809046 2.129905 3.511542 15 H 4.748968 4.614405 3.500566 2.130741 2.769240 16 H 4.473505 3.500787 2.130838 2.800230 4.272088 17 O 2.852593 2.683336 2.945420 2.409444 1.444024 18 S 2.682366 1.879123 2.680571 3.040980 2.679766 19 O 3.896768 2.693863 2.960350 3.451016 3.585440 6 7 8 9 10 6 C 0.000000 7 H 4.751701 0.000000 8 H 2.157103 4.403096 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108781 1.079892 4.240605 2.663629 0.000000 11 C 3.579169 4.106399 5.086317 4.661753 3.026823 12 H 2.219420 5.614484 4.343949 4.851745 4.689096 13 H 1.079452 5.729449 2.601570 4.323258 5.079819 14 H 4.470085 3.857632 5.709440 4.988127 2.822103 15 H 3.949345 5.186684 5.736527 5.587585 4.107384 16 H 4.797302 1.801291 5.176582 3.744026 1.080679 17 O 2.375453 4.883089 3.847326 3.674270 4.186190 18 S 3.029908 4.051182 3.483122 2.484963 3.700011 19 O 4.266391 3.825832 4.703352 3.027250 3.559788 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236181 2.502473 0.000000 14 H 1.082038 3.775479 5.163908 0.000000 15 H 1.081050 2.501735 4.400455 1.804253 0.000000 16 H 2.818798 5.014063 5.703501 2.241920 3.856609 17 O 3.416576 2.012830 3.151779 4.328555 3.710491 18 S 4.231176 3.580495 3.992552 4.885746 4.855146 19 O 4.374511 4.401163 5.281818 4.791568 5.063862 16 17 18 19 16 H 0.000000 17 O 4.794915 0.000000 18 S 4.544938 1.702190 0.000000 19 O 4.247191 2.610732 1.455872 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 0.349395 -0.986055 1.704310 2 6 0 0.458296 0.401432 1.164211 3 6 0 -0.851962 0.822205 0.542980 4 6 0 -1.376084 -0.189026 -0.408880 5 6 0 -0.459716 -1.404295 -0.528132 6 6 0 -0.139609 -1.910894 0.862734 7 1 0 -1.035356 2.709397 1.517870 8 1 0 0.657333 -1.171665 2.725934 9 1 0 0.847541 1.136672 1.890728 10 6 0 -1.442167 1.985791 0.827170 11 6 0 -2.509633 -0.086673 -1.103392 12 1 0 -0.820056 -2.180532 -1.232526 13 1 0 -0.292866 -2.955437 1.087811 14 1 0 -3.172468 0.766157 -1.039061 15 1 0 -2.855661 -0.840242 -1.796983 16 1 0 -2.369545 2.308647 0.375946 17 8 0 0.788907 -0.976902 -1.114206 18 16 0 1.629879 0.257553 -0.297910 19 8 0 1.560079 1.515808 -1.026940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572615 1.1201243 0.9691575 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 2 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 3 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 4 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 5 2 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 6 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 7 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 8 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 10 1PX 0.06396 0.00081 0.04195 0.13481 0.01801 11 1PY -0.05382 0.06570 -0.04449 -0.02529 0.15539 12 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 13 4 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 14 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 15 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14309 16 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 17 5 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 18 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 19 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 20 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 21 6 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 22 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 23 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 24 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 25 7 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 26 8 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 27 9 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 28 10 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 29 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 30 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 31 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 32 11 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 33 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 34 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 35 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 36 12 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 37 13 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 38 14 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 39 15 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 40 16 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 41 17 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34534 42 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 43 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 44 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 45 18 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 46 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 47 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 48 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 49 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 50 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 51 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 52 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 53 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 54 19 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 55 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 56 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 57 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 2 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 3 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 4 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 5 2 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 6 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 7 1PY 0.07350 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 9 3 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 10 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 11 1PY 0.16715 0.16060 -0.08138 0.21384 -0.01250 12 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08646 13 4 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 14 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 15 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 16 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 17 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 18 1PX 0.05508 0.08621 -0.09387 -0.02393 0.15169 19 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 20 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 21 6 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 22 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 23 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 24 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 25 7 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 26 8 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 27 9 H 1S -0.10485 -0.11195 -0.21339 0.12158 0.08072 28 10 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 29 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 30 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18565 31 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 32 11 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 33 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 34 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 35 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 36 12 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05007 37 13 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 38 14 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 39 15 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 40 16 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 41 17 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 42 1PX -0.16327 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1S 1.12038 29 1PX 1.10700 30 1PY 1.04192 31 1PZ 1.09081 32 11 C 1S 1.12114 33 1PX 1.03337 34 1PY 1.12303 35 1PZ 1.03425 36 12 H 1S 0.85108 37 13 H 1S 0.83581 38 14 H 1S 0.83930 39 15 H 1S 0.84308 40 16 H 1S 0.83723 41 17 O 1S 1.88038 42 1PX 1.42523 43 1PY 1.61762 44 1PZ 1.64917 45 18 S 1S 1.85370 46 1PX 1.03372 47 1PY 0.76810 48 1PZ 0.80303 49 1D 0 0.06488 50 1D+1 0.05177 51 1D-1 0.06994 52 1D+2 0.08304 53 1D-2 0.09435 54 19 O 1S 1.88300 55 1PX 1.73934 56 1PY 1.41170 57 1PZ 1.61867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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0.000000 7 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311785 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839298 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837229 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822540 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047123 5 C 0.156561 6 C -0.250173 7 H 0.160813 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311785 12 H 0.148924 13 H 0.164195 14 H 0.160702 15 H 0.156917 16 H 0.162771 17 O -0.572395 18 S 1.177460 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047123 5 C 0.305485 6 C -0.085979 10 C -0.036530 11 C 0.005834 17 O -0.572395 18 S 1.177460 19 O -0.652713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268232889D+02 E-N=-6.337254863957D+02 KE=-3.453672759846D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981539 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847362 8 O -0.798881 -0.728238 9 O -0.781786 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621750 12 O -0.637446 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455883 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250403 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041620 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213125 45 V 0.202662 -0.185796 46 V 0.203841 -0.172918 47 V 0.204274 -0.195072 48 V 0.206949 -0.169117 49 V 0.209804 -0.164201 50 V 0.211839 -0.215107 51 V 0.213486 -0.223920 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122764 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672759846D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|IA2514|24-Jan-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,0.1225304824,-1.2499021335,1.566 8507438|C,0.4268607776,0.171700718,1.2275621582|C,-0.8008743541,0.8464 471409,0.6644138404|C,-1.4308061804,0.056319048,-0.4228823515|C,-0.680 4324933,-1.2426315877,-0.7066004253|C,-0.4638572371,-1.9752413644,0.60 10685894|H,-0.7568601383,2.5878751249,1.893653675|H,0.3784050614,-1.61 47943544,2.5539546829|H,0.8921284079,0.7403176151,2.0522547583|C,-1.23 88656398,2.028073221,1.105961142|C,-2.5237324887,0.405048716,-1.102334 2773|H,-1.1230101466,-1.8584188624,-1.5149878196|H,-0.7591958237,-3.01 07698548,0.6763807367|H,-3.0694306742,1.3219352752,-0.9225028676|H,-2. 9493951241,-0.1919123292,-1.89676416|H,-2.1042476354,2.5318131123,0.69 94783105|O,0.627542353,-0.909718592,-1.2199977915|S,1.6042306093,0.075 6829352,-0.2338363133|O,1.7189802442,1.4206201718,-0.7793076312||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.676e-009|RMSF=7.876 e-006|Dipole=-0.4069229,-0.7350933,1.2793165|PG=C01 [X(C8H8O2S1)]||@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 14:56:31 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_prod_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1225304824,-1.2499021335,1.5668507438 C,0,0.4268607776,0.171700718,1.2275621582 C,0,-0.8008743541,0.8464471409,0.6644138404 C,0,-1.4308061804,0.056319048,-0.4228823515 C,0,-0.6804324933,-1.2426315877,-0.7066004253 C,0,-0.4638572371,-1.9752413644,0.6010685894 H,0,-0.7568601383,2.5878751249,1.893653675 H,0,0.3784050614,-1.6147943544,2.5539546829 H,0,0.8921284079,0.7403176151,2.0522547583 C,0,-1.2388656398,2.028073221,1.105961142 C,0,-2.5237324887,0.405048716,-1.1023342773 H,0,-1.1230101466,-1.8584188624,-1.5149878196 H,0,-0.7591958237,-3.0107698548,0.6763807367 H,0,-3.0694306742,1.3219352752,-0.9225028676 H,0,-2.9493951241,-0.1919123292,-1.89676416 H,0,-2.1042476354,2.5318131123,0.6994783105 O,0,0.627542353,-0.909718592,-1.2199977915 S,0,1.6042306093,0.0756829352,-0.2338363133 O,0,1.7189802442,1.4206201718,-0.7793076312 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.082 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6726 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1547 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.9799 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 104.822 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.0138 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 104.0189 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 110.0632 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3586 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.6044 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.0336 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3607 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.5855 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.0535 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7477 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.3284 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 108.3675 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.714 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 106.7968 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 103.324 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9744 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.9837 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.0238 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6087 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 123.4198 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 112.9636 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.3897 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 113.0464 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 116.5648 calculate D2E/DX2 analytically ! ! A32 A(2,18,17) 96.9288 calculate D2E/DX2 analytically ! ! A33 A(2,18,19) 107.0713 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.2816 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.7314 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 178.9784 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -60.6176 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -128.9053 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -0.6584 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) 119.7456 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -179.4918 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -178.3099 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.0061 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 130.632 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -178.7809 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 1.8571 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) 61.8644 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) -117.4976 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) 53.7527 calculate D2E/DX2 analytically ! ! D18 D(1,2,18,19) 168.5742 calculate D2E/DX2 analytically ! ! D19 D(3,2,18,17) -61.9325 calculate D2E/DX2 analytically ! ! D20 D(3,2,18,19) 52.8889 calculate D2E/DX2 analytically ! ! D21 D(9,2,18,17) 176.7235 calculate D2E/DX2 analytically ! ! D22 D(9,2,18,19) -68.455 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.1376 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -179.9594 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 179.206 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) -0.6158 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -0.1516 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,16) 178.7576 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -179.431 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,16) -0.5218 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 50.4233 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) -179.9343 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,17) -65.3138 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -129.7476 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -0.1052 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,17) 114.5153 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) 0.097 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,15) 179.3383 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) -179.7086 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,15) -0.4673 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -53.1872 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) 128.2676 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) 177.3835 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) -1.1617 calculate D2E/DX2 analytically ! ! D45 D(17,5,6,1) 63.5596 calculate D2E/DX2 analytically ! ! D46 D(17,5,6,13) -114.9856 calculate D2E/DX2 analytically ! ! D47 D(4,5,17,18) 57.2581 calculate D2E/DX2 analytically ! ! D48 D(6,5,17,18) -59.7406 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,18) 178.9076 calculate D2E/DX2 analytically ! ! D50 D(5,17,18,2) 3.554 calculate D2E/DX2 analytically ! ! D51 D(5,17,18,19) -107.835 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 0.122530 -1.249902 1.566851 2 6 0 0.426861 0.171701 1.227562 3 6 0 -0.800874 0.846447 0.664414 4 6 0 -1.430806 0.056319 -0.422882 5 6 0 -0.680432 -1.242632 -0.706600 6 6 0 -0.463857 -1.975241 0.601069 7 1 0 -0.756860 2.587875 1.893654 8 1 0 0.378405 -1.614794 2.553955 9 1 0 0.892128 0.740318 2.052255 10 6 0 -1.238866 2.028073 1.105961 11 6 0 -2.523732 0.405049 -1.102334 12 1 0 -1.123010 -1.858419 -1.514988 13 1 0 -0.759196 -3.010770 0.676381 14 1 0 -3.069431 1.321935 -0.922503 15 1 0 -2.949395 -0.191912 -1.896764 16 1 0 -2.104248 2.531813 0.699478 17 8 0 0.627542 -0.909719 -1.219998 18 16 0 1.604231 0.075683 -0.233836 19 8 0 1.718980 1.420620 -0.779308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842201 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471984 1.514470 7 H 3.950780 2.771781 2.132027 3.497044 4.630329 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104499 2.191717 3.462684 3.743837 10 C 3.579237 2.497108 1.335305 2.502402 3.780838 11 C 4.106838 3.766812 2.506885 1.333325 2.503839 12 H 3.379259 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326631 2.246142 14 H 4.795815 4.262613 2.809046 2.129905 3.511542 15 H 4.748968 4.614405 3.500566 2.130741 2.769240 16 H 4.473505 3.500787 2.130838 2.800230 4.272088 17 O 2.852593 2.683336 2.945420 2.409444 1.444024 18 S 2.682366 1.879123 2.680571 3.040980 2.679766 19 O 3.896768 2.693863 2.960350 3.451016 3.585440 6 7 8 9 10 6 C 0.000000 7 H 4.751701 0.000000 8 H 2.157103 4.403096 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108781 1.079892 4.240605 2.663629 0.000000 11 C 3.579169 4.106399 5.086317 4.661753 3.026823 12 H 2.219420 5.614484 4.343949 4.851745 4.689096 13 H 1.079452 5.729449 2.601570 4.323258 5.079819 14 H 4.470085 3.857632 5.709440 4.988127 2.822103 15 H 3.949345 5.186684 5.736527 5.587585 4.107384 16 H 4.797302 1.801291 5.176582 3.744026 1.080679 17 O 2.375453 4.883089 3.847326 3.674270 4.186190 18 S 3.029908 4.051182 3.483122 2.484963 3.700011 19 O 4.266391 3.825832 4.703352 3.027250 3.559788 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236181 2.502473 0.000000 14 H 1.082038 3.775479 5.163908 0.000000 15 H 1.081050 2.501735 4.400455 1.804253 0.000000 16 H 2.818798 5.014063 5.703501 2.241920 3.856609 17 O 3.416576 2.012830 3.151779 4.328555 3.710491 18 S 4.231176 3.580495 3.992552 4.885746 4.855146 19 O 4.374511 4.401163 5.281818 4.791568 5.063862 16 17 18 19 16 H 0.000000 17 O 4.794915 0.000000 18 S 4.544938 1.702190 0.000000 19 O 4.247191 2.610732 1.455872 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 0.349395 -0.986055 1.704310 2 6 0 0.458296 0.401432 1.164211 3 6 0 -0.851962 0.822205 0.542980 4 6 0 -1.376084 -0.189026 -0.408880 5 6 0 -0.459716 -1.404295 -0.528132 6 6 0 -0.139609 -1.910894 0.862734 7 1 0 -1.035356 2.709397 1.517870 8 1 0 0.657333 -1.171665 2.725934 9 1 0 0.847541 1.136672 1.890728 10 6 0 -1.442167 1.985791 0.827170 11 6 0 -2.509633 -0.086673 -1.103392 12 1 0 -0.820056 -2.180532 -1.232526 13 1 0 -0.292866 -2.955437 1.087811 14 1 0 -3.172468 0.766157 -1.039061 15 1 0 -2.855661 -0.840242 -1.796983 16 1 0 -2.369545 2.308647 0.375946 17 8 0 0.788907 -0.976902 -1.114206 18 16 0 1.629879 0.257553 -0.297910 19 8 0 1.560079 1.515808 -1.026940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572615 1.1201243 0.9691575 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.660260514014 -1.863374189003 3.220679396937 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 0.866053916199 0.758597119807 2.200039332389 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.609974238491 1.553741678751 1.026083162748 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 -2.600422240907 -0.357207533463 -0.772671537889 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.868736973864 -2.653732029970 -0.998025088981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.263822835126 -3.611066941383 1.630330892945 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.956538453655 5.120018833289 2.868357832785 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.242179072411 -2.214125202448 5.151268987908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.601619981799 2.147999223326 3.572958552759 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -2.725300805973 3.752601976214 1.563124680572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -4.742518505463 -0.163787626498 -2.085108778700 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -1.549680540051 -4.120607597633 -2.329135996860 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 -0.553436300093 -5.584965853278 2.055665150706 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 -5.995095046070 1.447826499527 -1.963540011224 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 H15 Shell 15 S 6 bf 39 - 39 -5.396417805744 -1.587826695383 -3.395805092755 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 H16 Shell 16 S 6 bf 40 - 40 -4.477791019956 4.362710528574 0.710435652017 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 O17 Shell 17 SP 6 bf 41 - 44 1.490818618131 -1.846077232692 -2.105543676256 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 S18 Shell 18 SPD 6 bf 45 - 53 3.080024974043 0.486703847847 -0.562968059482 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 O19 Shell 19 SP 6 bf 54 - 57 2.948122324910 2.864461479162 -1.940634884213 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268232889 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:\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\extension\exo_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588812271E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 2 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 3 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 4 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 5 2 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 6 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 7 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 8 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 10 1PX 0.06396 0.00081 0.04195 0.13481 0.01801 11 1PY -0.05382 0.06570 -0.04449 -0.02529 0.15539 12 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 13 4 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 14 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 15 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14309 16 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 17 5 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 18 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 19 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 20 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 21 6 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 22 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 23 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 24 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 25 7 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 26 8 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 27 9 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 28 10 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 29 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 30 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 31 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 32 11 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 33 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 34 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 35 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 36 12 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 37 13 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 38 14 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 39 15 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 40 16 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 41 17 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34534 42 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 43 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 44 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 45 18 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 46 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 47 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 48 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 49 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 50 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 51 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 52 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 53 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 54 19 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 55 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 56 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 57 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 2 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 3 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 4 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 5 2 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 6 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 7 1PY 0.07350 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00908 0.07609 -0.23582 -0.02913 -0.08231 9 3 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 10 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 11 1PY 0.16715 0.16060 -0.08138 0.21384 -0.01250 12 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08646 13 4 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 14 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 15 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 16 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 17 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 18 1PX 0.05508 0.08621 -0.09387 -0.02393 0.15169 19 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 20 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 21 6 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 22 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 23 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 24 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 25 7 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 26 8 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 27 9 H 1S -0.10485 -0.11195 -0.21339 0.12158 0.08072 28 10 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 29 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 30 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18565 31 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 32 11 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 33 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 34 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 35 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 36 12 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05007 37 13 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 38 14 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 39 15 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 40 16 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 41 17 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 42 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 43 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 44 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 45 18 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 46 1PX 0.08114 0.04392 -0.06030 -0.02781 -0.02143 47 1PY 0.12331 -0.07303 -0.15269 -0.02175 0.03154 48 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 49 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 50 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 51 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 52 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 53 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 54 19 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 55 1PX 0.01782 0.01648 -0.01960 -0.00498 -0.01567 56 1PY 0.00708 -0.02070 -0.10728 -0.07445 0.07162 57 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.00891 -0.06802 -0.12838 -0.07025 -0.03094 2 1PX -0.03989 -0.12333 0.06280 -0.08344 0.07888 3 1PY 0.09749 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H 1S 0.00000 0.83581 38 14 H 1S 0.00000 0.00000 0.83930 39 15 H 1S 0.00000 0.00000 0.00000 0.84308 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83723 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.88038 42 1PX 0.00000 1.42523 43 1PY 0.00000 0.00000 1.61762 44 1PZ 0.00000 0.00000 0.00000 1.64917 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.85370 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.03372 47 1PY 0.00000 0.76810 48 1PZ 0.00000 0.00000 0.80303 49 1D 0 0.00000 0.00000 0.00000 0.06488 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.05177 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.06994 52 1D+2 0.00000 0.08304 53 1D-2 0.00000 0.00000 0.09435 54 19 O 1S 0.00000 0.00000 0.00000 1.88300 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73934 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.41170 57 1PZ 0.00000 1.61867 Gross orbital populations: 1 1 1 C 1S 1.10956 2 1PX 0.99174 3 1PY 0.94888 4 1PZ 1.04550 5 2 C 1S 1.13437 6 1PX 1.08974 7 1PY 1.06049 8 1PZ 1.13005 9 3 C 1S 1.08586 10 1PX 0.92592 11 1PY 0.95255 12 1PZ 0.94797 13 4 C 1S 1.10902 14 1PX 0.97873 15 1PY 0.97778 16 1PZ 0.98159 17 5 C 1S 1.10019 18 1PX 0.81678 19 1PY 0.97643 20 1PZ 0.95004 21 6 C 1S 1.12912 22 1PX 1.03393 23 1PY 1.07395 24 1PZ 1.01317 25 7 H 1S 0.83919 26 8 H 1S 0.85033 27 9 H 1S 0.82108 28 10 C 1S 1.12038 29 1PX 1.10700 30 1PY 1.04192 31 1PZ 1.09081 32 11 C 1S 1.12114 33 1PX 1.03337 34 1PY 1.12303 35 1PZ 1.03425 36 12 H 1S 0.85108 37 13 H 1S 0.83581 38 14 H 1S 0.83930 39 15 H 1S 0.84308 40 16 H 1S 0.83723 41 17 O 1S 1.88038 42 1PX 1.42523 43 1PY 1.61762 44 1PZ 1.64917 45 18 S 1S 1.85370 46 1PX 1.03372 47 1PY 0.76810 48 1PZ 0.80303 49 1D 0 0.06488 50 1D+1 0.05177 51 1D-1 0.06994 52 1D+2 0.08304 53 1D-2 0.09435 54 19 O 1S 1.88300 55 1PX 1.73934 56 1PY 1.41170 57 1PZ 1.61867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311785 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839298 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837229 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822540 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047123 5 C 0.156561 6 C -0.250173 7 H 0.160813 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311785 12 H 0.148924 13 H 0.164195 14 H 0.160702 15 H 0.156917 16 H 0.162771 17 O -0.572395 18 S 1.177460 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047123 5 C 0.305485 6 C -0.085979 10 C -0.036530 11 C 0.005834 17 O -0.572395 18 S 1.177460 19 O -0.652713 APT charges: 1 1 C -0.051667 2 C -0.547229 3 C 0.177799 4 C -0.046814 5 C 0.368577 6 C -0.365460 7 H 0.205941 8 H 0.173206 9 H 0.170822 10 C -0.468797 11 C -0.393365 12 H 0.104675 13 H 0.202666 14 H 0.170109 15 H 0.202104 16 H 0.175469 17 O -0.772970 18 S 1.409616 19 O -0.714674 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121540 2 C -0.376407 3 C 0.177799 4 C -0.046814 5 C 0.473252 6 C -0.162794 10 C -0.087387 11 C -0.021152 17 O -0.772970 18 S 1.409616 19 O -0.714674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268232889D+02 E-N=-6.337254864395D+02 KE=-3.453672760011D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981539 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847362 8 O -0.798881 -0.728238 9 O -0.781786 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621750 12 O -0.637446 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455883 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250403 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041620 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213125 45 V 0.202662 -0.185796 46 V 0.203841 -0.172918 47 V 0.204274 -0.195071 48 V 0.206949 -0.169117 49 V 0.209804 -0.164202 50 V 0.211839 -0.215106 51 V 0.213486 -0.223919 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122764 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672760011D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.808 Approx polarizability: 63.263 7.821 92.942 9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5159 -0.7584 -0.0898 0.1481 0.2656 0.7381 Low frequencies --- 55.6702 111.0944 177.5277 Diagonal vibrational polarizability: 31.2514973 11.5906491 24.4037223 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 -- 55.6702 111.0944 177.5277 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 2 6 0.04 0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 3 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 4 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 5 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 6 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 7 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 8 1 0.06 0.06 0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 9 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 10 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 11 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 12 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 13 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 14 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 15 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 16 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 17 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 18 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 19 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 4 5 6 A A A Frequencies -- 226.3984 293.3062 302.7520 Red. masses -- 7.0802 6.4212 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5740 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.02 -0.02 -0.12 -0.01 -0.13 0.06 0.07 2 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 3 6 -0.09 0.00 0.11 -0.03 -0.10 0.04 0.00 0.05 0.00 4 6 -0.04 0.00 0.08 -0.10 -0.08 0.04 0.03 0.03 0.01 5 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 6 6 0.22 -0.06 -0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 7 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 8 1 0.21 -0.15 -0.07 0.03 -0.12 -0.03 -0.32 0.10 0.13 9 1 -0.17 -0.03 0.20 -0.05 -0.16 0.08 0.05 0.02 -0.03 10 6 -0.01 0.08 -0.09 0.18 -0.01 0.07 0.13 0.08 0.15 11 6 0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 12 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 13 1 0.46 -0.13 -0.23 -0.40 -0.06 0.11 0.01 0.05 -0.01 14 1 0.05 0.10 -0.03 -0.04 -0.14 -0.26 -0.10 -0.35 -0.25 15 1 0.10 0.15 -0.14 0.14 -0.16 -0.15 0.27 -0.37 -0.03 16 1 0.06 0.11 -0.21 0.20 0.16 0.16 0.14 0.24 0.26 17 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 18 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 19 8 -0.01 -0.27 -0.31 0.24 0.09 -0.22 -0.07 -0.05 0.01 7 8 9 A A A Frequencies -- 345.4409 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8976 35.0482 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 3 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 4 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 5 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 6 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 7 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 8 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 9 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 10 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 11 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 12 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 13 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 14 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 15 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 16 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 17 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 18 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4350 470.6336 512.2412 Red. masses -- 3.3250 2.9837 3.6149 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9503 10.0214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 4 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 5 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 6 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 7 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 8 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 9 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 10 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 11 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 12 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 13 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 14 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 15 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 16 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 17 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 18 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 19 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0277 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2738 5.1199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 0.04 -0.09 0.10 -0.02 0.00 -0.02 2 6 0.14 0.06 0.07 -0.04 -0.10 -0.02 0.02 0.00 -0.04 3 6 0.15 -0.05 0.00 0.00 0.05 -0.06 0.03 0.03 -0.05 4 6 -0.05 0.03 0.02 0.01 0.07 -0.07 0.05 0.03 -0.04 5 6 -0.10 0.04 -0.06 0.06 0.06 0.05 -0.02 -0.03 0.03 6 6 0.07 0.08 -0.11 0.00 -0.03 0.07 0.02 -0.06 0.02 7 1 0.16 0.16 -0.39 0.28 0.29 -0.45 -0.07 -0.05 0.10 8 1 -0.24 -0.02 0.04 0.12 -0.05 0.08 -0.02 0.05 -0.01 9 1 0.14 0.04 0.08 -0.06 -0.10 0.00 0.00 -0.02 -0.02 10 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 11 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 0.01 0.00 0.01 12 1 -0.13 0.06 -0.07 0.01 0.02 0.12 -0.05 -0.04 0.05 13 1 0.32 0.02 -0.19 -0.08 -0.04 -0.01 0.11 -0.07 0.03 14 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 -0.34 -0.32 0.54 15 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 0.34 0.29 -0.47 16 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 0.02 0.02 -0.04 17 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 -0.06 0.01 0.03 18 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 0.01 0.01 19 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4322 698.0354 751.3024 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8102 47.3911 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 3 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 4 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 5 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 6 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 7 1 0.24 0.05 -0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 8 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 -0.25 0.22 0.05 9 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 10 6 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.02 11 6 0.06 -0.01 0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 12 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 13 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 14 1 0.12 0.03 0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 15 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 16 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 17 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 18 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 0.01 0.01 0.02 19 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0377 3.1144 15.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 4 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 5 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 6 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 7 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 8 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 9 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 10 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 11 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 12 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 13 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 14 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 15 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 16 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 17 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 18 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0451 948.8258 966.8584 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 2 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 3 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 4 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 5 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 6 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 7 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 8 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 9 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 10 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 11 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 12 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 13 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 14 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 15 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 16 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 17 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 18 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6130 1035.9535 1042.0023 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1393 66.3671 132.8071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 -0.03 -0.03 0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 4 6 0.01 0.01 -0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 5 6 0.03 0.01 -0.01 0.29 0.08 -0.07 0.06 0.01 0.01 6 6 -0.01 -0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 7 1 -0.34 -0.28 0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 8 1 -0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 9 1 0.05 0.04 -0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 10 6 0.09 0.07 -0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 11 6 -0.03 -0.02 0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 12 1 0.03 -0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 13 1 0.01 -0.01 -0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 14 1 0.08 0.08 -0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 15 1 0.10 0.07 -0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 16 1 -0.34 -0.30 0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 17 8 -0.02 -0.01 0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 18 16 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 19 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8696 1074.0078 1091.9268 Red. masses -- 2.0656 2.3435 1.9683 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5110 138.7802 118.8302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 4 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 5 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 6 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 7 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 8 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 9 1 -0.05 -0.35 0.27 -0.24 -0.34 0.42 0.45 0.43 -0.64 10 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 11 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 12 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 13 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 14 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 15 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 16 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 17 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 18 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 19 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4908 1145.9326 1195.4810 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3549 3.5693 6.1172 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 5 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 6 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 7 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 8 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 9 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 10 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 12 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 13 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 14 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 15 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 16 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 17 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 18 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.6419 1225.2987 1258.0410 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4619 13.9246 41.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 4 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 5 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 6 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 7 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 8 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 9 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 10 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 11 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 12 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 13 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 14 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 15 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 16 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 17 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 18 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3358 1312.7009 1330.4695 Red. masses -- 2.2553 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4338 0.2458 18.1644 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 3 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 4 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 5 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 6 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 7 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 8 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 9 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 10 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 11 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 12 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 13 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 14 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 15 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 16 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8160 1736.9564 1790.8903 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 4 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 5 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 6 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 8 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 9 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 10 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 11 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 12 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 13 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 14 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 15 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 16 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4508 2705.5045 2720.2202 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0139 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 8 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 9 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 10 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 11 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 13 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 14 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 15 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 16 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8730 75.9150 100.4166 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 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 8 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 9 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 10 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 11 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 12 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 14 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 15 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 16 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0166 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4946 169.4835 124.1997 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 -0.24 -0.44 -0.42 8 1 -0.13 0.07 -0.42 0.01 0.00 0.03 -0.02 0.01 -0.05 9 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 -0.03 -0.03 10 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.05 0.01 11 6 0.01 0.00 0.00 0.05 0.00 0.03 -0.02 0.00 -0.02 12 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.01 13 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 0.01 0.07 -0.01 14 1 -0.05 0.06 0.00 -0.37 0.48 0.04 0.19 -0.24 -0.02 15 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 0.10 0.22 0.20 16 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 0.52 -0.18 0.25 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.693101611.197321862.17541 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841793 -105.554629 Total V=0 0.104883D+17 16.020704 36.889035 Vib (Bot) 0.235172D-59 -59.628614 -137.299957 Vib (Bot) 1 0.371119D+01 0.569514 1.311354 Vib (Bot) 2 0.184315D+01 0.265561 0.611477 Vib (Bot) 3 0.113234D+01 0.053975 0.124283 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624233 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171350D+03 2.233883 5.143706 Vib (V=0) 1 0.424473D+01 0.627850 1.445677 Vib (V=0) 2 0.240977D+01 0.381975 0.879530 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408523 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209260 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003680 0.000006946 0.000001660 2 6 -0.000001869 -0.000008626 0.000015816 3 6 -0.000008804 0.000005856 -0.000013498 4 6 -0.000002365 0.000003331 0.000001099 5 6 -0.000015811 -0.000003716 0.000016625 6 6 0.000001521 0.000006356 -0.000007952 7 1 -0.000001526 -0.000001338 0.000001416 8 1 -0.000000868 -0.000000518 -0.000000477 9 1 -0.000002394 -0.000000563 0.000000814 10 6 0.000004025 -0.000002458 -0.000001160 11 6 -0.000002712 -0.000000421 0.000005089 12 1 -0.000000766 -0.000001348 -0.000002789 13 1 0.000000989 -0.000003445 0.000001101 14 1 0.000003262 0.000001201 -0.000002025 15 1 0.000000925 0.000000027 -0.000000084 16 1 -0.000000733 -0.000000699 0.000000278 17 8 0.000019527 0.000001712 0.000000654 18 16 0.000001113 -0.000028179 -0.000014487 19 8 0.000002808 0.000025882 -0.000002078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028179 RMS 0.000007876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024910 RMS 0.000003975 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014521 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 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R6 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52336 R9 2.88506 0.00000 0.00000 -0.00001 -0.00001 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R14 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R20 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A3 2.18556 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A5 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A6 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A7 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A8 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A9 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A11 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A12 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A13 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00000 0.00008 0.00008 1.89809 A17 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A18 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A19 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A20 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A21 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A22 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A23 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A24 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A34 1.94223 0.00001 0.00000 0.00020 0.00020 1.94242 D1 0.88543 0.00000 0.00000 -0.00004 -0.00004 0.88539 D2 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D3 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D4 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D5 -0.01149 0.00000 0.00000 -0.00002 -0.00002 -0.01152 D6 2.08995 0.00000 0.00000 0.00001 0.00001 2.08997 D7 0.03631 0.00000 0.00000 0.00000 0.00000 0.03630 D8 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D9 -3.11209 0.00000 0.00000 0.00001 0.00001 -3.11209 D10 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D11 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D12 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D13 -3.12032 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D14 0.03241 0.00000 0.00000 -0.00019 -0.00019 0.03223 D15 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D16 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D17 0.93816 0.00000 0.00000 -0.00010 -0.00010 0.93807 D18 2.94217 0.00000 0.00000 0.00008 0.00008 2.94225 D19 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D20 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D21 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D22 -1.19477 0.00000 0.00000 0.00012 0.00012 -1.19465 D23 -0.00240 0.00000 0.00000 0.00014 0.00014 -0.00227 D24 -3.14088 0.00000 0.00000 0.00019 0.00019 -3.14070 D25 3.12774 0.00000 0.00000 0.00024 0.00024 3.12797 D26 -0.01075 0.00000 0.00000 0.00029 0.00029 -0.01046 D27 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D28 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D29 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D30 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D31 0.88005 0.00000 0.00000 -0.00015 -0.00015 0.87990 D32 -3.14045 0.00000 0.00000 -0.00004 -0.00004 -3.14049 D33 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D34 -2.26452 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D35 -0.00184 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D36 1.99867 0.00000 0.00000 -0.00015 -0.00015 1.99852 D37 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D38 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D39 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D40 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D41 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D42 2.23869 0.00000 0.00000 0.00012 0.00012 2.23882 D43 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D44 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D45 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D46 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D47 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D48 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D49 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D50 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D51 -1.88208 0.00001 0.00000 0.00024 0.00024 -1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-7.513915D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,18) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,17) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.082 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,18) 104.822 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,18) 104.0189 -DE/DX = 0.0 ! ! A9 A(9,2,18) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7477 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3284 -DE/DX = 0.0 ! ! A18 A(4,5,17) 108.3675 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.714 -DE/DX = 0.0 ! ! A20 A(6,5,17) 106.7968 -DE/DX = 0.0 ! ! A21 A(12,5,17) 103.324 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6087 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.4198 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.3897 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.5601 -DE/DX = 0.0 ! ! A30 A(14,11,15) 113.0464 -DE/DX = 0.0 ! ! A31 A(5,17,18) 116.5648 -DE/DX = 0.0 ! ! A32 A(2,18,17) 96.9288 -DE/DX = 0.0 ! ! A33 A(2,18,19) 107.0713 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.2816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -60.6176 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.9053 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) 119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -179.4918 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.3099 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0061 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 130.632 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -178.7809 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 1.8571 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) 61.8644 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) -117.4976 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 53.7527 -DE/DX = 0.0 ! ! D18 D(1,2,18,19) 168.5742 -DE/DX = 0.0 ! ! D19 D(3,2,18,17) -61.9325 -DE/DX = 0.0 ! ! D20 D(3,2,18,19) 52.8889 -DE/DX = 0.0 ! ! D21 D(9,2,18,17) 176.7235 -DE/DX = 0.0 ! ! D22 D(9,2,18,19) -68.455 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1376 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.9594 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.206 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -0.6158 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -0.1516 -DE/DX = 0.0 ! ! D28 D(2,3,10,16) 178.7576 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -179.431 -DE/DX = 0.0 ! ! D30 D(4,3,10,16) -0.5218 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4233 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -179.9343 -DE/DX = 0.0 ! ! D33 D(3,4,5,17) -65.3138 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -129.7476 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -0.1052 -DE/DX = 0.0 ! ! D36 D(11,4,5,17) 114.5153 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) 0.097 -DE/DX = 0.0 ! ! D38 D(3,4,11,15) 179.3383 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) -179.7086 -DE/DX = 0.0 ! ! D40 D(5,4,11,15) -0.4673 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1872 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 128.2676 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 177.3835 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -1.1617 -DE/DX = 0.0 ! ! D45 D(17,5,6,1) 63.5596 -DE/DX = 0.0 ! ! D46 D(17,5,6,13) -114.9856 -DE/DX = 0.0 ! ! D47 D(4,5,17,18) 57.2581 -DE/DX = 0.0 ! ! D48 D(6,5,17,18) -59.7406 -DE/DX = 0.0 ! ! D49 D(12,5,17,18) 178.9076 -DE/DX = 0.0 ! ! D50 D(5,17,18,2) 3.554 -DE/DX = 0.0 ! ! 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 14:56:38 2017.