Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.02888 -1.53683 0.00026 C -3.65608 -1.53683 0.00026 C -2.93414 -0.31171 0.00026 C -3.65201 0.91216 0.00063 C -5.07343 0.88278 0.00079 C -5.74493 -0.31519 0.0005 H -5.58961 -2.48318 0.00018 H -3.09129 -2.48115 0.00004 H -5.62067 1.83724 0.00087 H -6.84457 -0.34156 0.0006 S -0.99288 0.69449 -1.18321 O -1.41059 2.19422 -0.4996 O -0.99606 0.17409 -2.76794 C -2.92926 2.13688 0.00075 H -2.78576 3.15497 -0.29558 H -3.72883 2.08105 0.7096 C -1.51242 -0.28217 0. H -0.7237 0.09177 0.61887 H -1.66908 -1.31962 0.20986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,17) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,14) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.1 estimate D2E/DX2 ! ! R13 R(11,12) 1.7003 estimate D2E/DX2 ! ! R14 R(11,13) 1.668 estimate D2E/DX2 ! ! R15 R(11,17) 1.6198 estimate D2E/DX2 ! ! R16 R(12,14) 1.6 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,17) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,14) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,9) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.6457 estimate D2E/DX2 ! ! A19 A(12,11,13) 131.049 estimate D2E/DX2 ! ! A20 A(12,11,17) 99.1688 estimate D2E/DX2 ! ! A21 A(13,11,17) 120.3497 estimate D2E/DX2 ! ! A22 A(11,12,14) 109.1051 estimate D2E/DX2 ! ! A23 A(4,14,12) 120.8797 estimate D2E/DX2 ! ! A24 A(4,14,15) 152.5698 estimate D2E/DX2 ! ! A25 A(4,14,16) 64.8707 estimate D2E/DX2 ! ! A26 A(12,14,15) 75.6407 estimate D2E/DX2 ! ! A27 A(12,14,16) 156.6811 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(3,17,11) 109.4712 estimate D2E/DX2 ! ! A30 A(3,17,18) 138.0826 estimate D2E/DX2 ! ! A31 A(3,17,19) 80.4118 estimate D2E/DX2 ! ! A32 A(11,17,18) 88.5876 estimate D2E/DX2 ! ! A33 A(11,17,19) 140.7904 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.9947 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,17,11) 129.2146 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -120.0123 estimate D2E/DX2 ! ! D19 D(2,3,17,19) -11.4781 estimate D2E/DX2 ! ! D20 D(4,3,17,11) -50.79 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 59.983 estimate D2E/DX2 ! ! D22 D(4,3,17,19) 168.5173 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9878 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,14,12) 21.3572 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 143.0197 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -132.979 estimate D2E/DX2 ! ! D30 D(5,4,14,12) -158.6385 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -36.9759 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 47.0253 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.999 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0156 estimate D2E/DX2 ! ! D37 D(13,11,12,14) 95.5707 estimate D2E/DX2 ! ! D38 D(17,11,12,14) -49.4359 estimate D2E/DX2 ! ! D39 D(12,11,17,3) 72.4616 estimate D2E/DX2 ! ! D40 D(12,11,17,18) -68.8695 estimate D2E/DX2 ! ! D41 D(12,11,17,19) 171.3135 estimate D2E/DX2 ! ! D42 D(13,11,17,3) -77.4608 estimate D2E/DX2 ! ! D43 D(13,11,17,18) 141.2081 estimate D2E/DX2 ! ! D44 D(13,11,17,19) 21.3911 estimate D2E/DX2 ! ! D45 D(11,12,14,4) 8.1462 estimate D2E/DX2 ! ! D46 D(11,12,14,15) -147.9788 estimate D2E/DX2 ! ! D47 D(11,12,14,16) 106.0388 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.028881 -1.536831 0.000263 2 6 0 -3.656080 -1.536831 0.000263 3 6 0 -2.934142 -0.311710 0.000263 4 6 0 -3.652012 0.912156 0.000633 5 6 0 -5.073428 0.882783 0.000787 6 6 0 -5.744933 -0.315192 0.000497 7 1 0 -5.589612 -2.483177 0.000183 8 1 0 -3.091291 -2.481153 0.000035 9 1 0 -5.620669 1.837239 0.000869 10 1 0 -6.844570 -0.341559 0.000599 11 16 0 -0.992879 0.694486 -1.183209 12 8 0 -1.410591 2.194221 -0.499600 13 8 0 -0.996062 0.174088 -2.767935 14 6 0 -2.929262 2.136882 0.000748 15 1 0 -2.785758 3.154966 -0.295583 16 1 0 -3.728831 2.081055 0.709601 17 6 0 -1.512415 -0.282167 0.000000 18 1 0 -0.723703 0.091773 0.618871 19 1 0 -1.669083 -1.319622 0.209863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 H 3.425575 3.904351 3.440263 2.175176 1.100209 10 H 2.173799 3.405164 3.910542 3.429902 2.153127 11 S 4.761166 3.670426 2.486270 2.918879 4.253021 12 O 5.221364 4.383245 2.975023 2.630189 3.922581 13 O 5.182065 4.203078 3.413953 3.906890 4.979256 14 C 4.231379 3.744921 2.448597 1.422083 2.483991 15 H 5.208847 4.780998 3.482439 2.422465 3.237914 16 H 3.909269 3.687486 2.619163 1.369256 1.935514 17 C 3.733593 2.483844 1.422034 2.450364 3.746722 18 H 4.644307 3.410845 2.330562 3.103263 4.464061 19 H 3.373331 2.009794 1.631010 2.992761 4.060033 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 H 2.156015 4.320528 5.004624 0.000000 10 H 1.099953 2.482226 4.320297 2.499019 0.000000 11 S 5.000263 5.712085 3.985986 4.911656 6.059462 12 O 5.033267 6.292222 4.993347 4.254723 6.017351 13 O 5.518641 5.985336 4.370578 5.640864 6.491204 14 C 3.733721 5.331267 4.620877 2.708036 4.633822 15 H 4.570161 6.303787 5.652130 3.140224 5.365386 16 H 3.210840 4.979758 4.660867 2.034896 4.009934 17 C 4.232647 4.633355 2.707100 4.622730 5.332486 18 H 5.075506 5.539875 3.550828 5.235347 6.167257 19 H 4.203008 4.094921 1.848205 5.062064 5.271250 11 12 13 14 15 11 S 0.000000 12 O 1.700297 0.000000 13 O 1.667988 3.065635 0.000000 14 C 2.689208 1.600000 3.905820 0.000000 15 H 3.171160 1.689893 4.266283 1.070000 0.000000 16 H 3.604266 2.617100 4.816410 1.070000 1.747303 17 C 1.619800 2.528333 2.852412 2.803436 3.677316 18 H 1.919169 2.478524 3.398737 3.070674 3.804136 19 H 2.540577 3.594058 3.398736 3.684997 4.639437 16 17 18 19 16 H 0.000000 17 C 3.316753 0.000000 18 H 3.605034 1.070000 0.000000 19 H 4.007107 1.070000 1.747303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742856 -1.059836 0.089899 2 6 0 1.513769 -1.424434 -0.401015 3 6 0 0.465243 -0.469393 -0.503994 4 6 0 0.706320 0.866954 -0.092599 5 6 0 1.988621 1.217004 0.411836 6 6 0 2.982995 0.273911 0.500488 7 1 0 3.555515 -1.796763 0.170617 8 1 0 1.318026 -2.458424 -0.722389 9 1 0 2.165282 2.255785 0.728355 10 1 0 3.976201 0.541303 0.890284 11 16 0 -1.959428 -0.316255 0.024265 12 8 0 -1.871929 1.356291 -0.268895 13 8 0 -2.262897 -1.168280 1.425744 14 6 0 -0.342769 1.821437 -0.196025 15 1 0 -0.894675 2.667913 0.155796 16 1 0 0.604851 2.145135 -0.573034 17 6 0 -0.817425 -0.819392 -1.008418 18 1 0 -1.459985 -0.536002 -1.815702 19 1 0 -0.273410 -1.700461 -1.277983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9150443 0.7747291 0.6401931 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.183246308760 -2.002800698910 0.169884510453 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 2.860608657957 -2.691790852647 -0.757808085865 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.879181867926 -0.887023589761 -0.952410693855 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.334750698673 1.638305151285 -0.174986976257 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.757948558327 2.299804220142 0.778257682730 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.637043369987 0.517616990354 0.945784395560 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 6.718948820123 -3.395389545843 0.322419461351 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 2.490707695213 -4.645747208091 -1.365118315746 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 4.091790596625 4.262815676437 1.376390629352 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 H10 Shell 10 S 6 bf 28 - 28 7.513930055800 1.022914143639 1.682392133224 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 S11 Shell 11 SPD 6 bf 29 - 37 -3.702782876569 -0.597635150960 0.045853964462 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 O12 Shell 12 SP 6 bf 38 - 41 -3.537432689792 2.563018790000 -0.508137687014 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 O13 Shell 13 SP 6 bf 42 - 45 -4.276255311063 -2.207729292995 2.694264838130 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 C14 Shell 14 SP 6 bf 46 - 49 -0.647739447649 3.442016329310 -0.370433930788 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 H15 Shell 15 S 6 bf 50 - 50 -1.690689810744 5.041624318210 0.294412653275 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 51 - 51 1.143002955053 4.053718254586 -1.082876600257 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 C17 Shell 17 SP 6 bf 52 - 55 -1.544709646915 -1.548425574447 -1.905634241090 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 H18 Shell 18 S 6 bf 56 - 56 -2.758972225241 -1.012896353736 -3.431179064843 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -0.516670257273 -3.213404697837 -2.415037502006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1335562898 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) = 0.257001443502 A.U. after 24 cycles NFock= 23 Conv=0.88D-08 -V/T= 1.0075 ********************************************************************** 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 -- -1.19003 -1.11680 -1.07242 -1.01160 -0.98056 Alpha occ. eigenvalues -- -0.93030 -0.87658 -0.83348 -0.81011 -0.71524 Alpha occ. eigenvalues -- -0.68570 -0.64163 -0.62949 -0.57848 -0.56978 Alpha occ. eigenvalues -- -0.54776 -0.53828 -0.52861 -0.51238 -0.48776 Alpha occ. eigenvalues -- -0.47671 -0.45392 -0.44109 -0.41443 -0.38830 Alpha occ. eigenvalues -- -0.38041 -0.36652 -0.33251 -0.29076 Alpha virt. eigenvalues -- -0.03617 -0.01688 -0.01189 0.00210 0.05990 Alpha virt. eigenvalues -- 0.07211 0.07827 0.10836 0.11076 0.13464 Alpha virt. eigenvalues -- 0.13845 0.14902 0.15393 0.16326 0.16714 Alpha virt. eigenvalues -- 0.17218 0.18352 0.18749 0.19455 0.19950 Alpha virt. eigenvalues -- 0.20196 0.20509 0.20800 0.21068 0.22234 Alpha virt. eigenvalues -- 0.23083 0.23564 0.24036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19003 -1.11680 -1.07242 -1.01160 -0.98056 1 1 C 1S 0.11040 -0.21298 -0.34364 0.28281 -0.01863 2 1PX -0.05748 0.04259 0.09339 0.00944 0.08708 3 1PY 0.03206 -0.07709 -0.03100 0.07133 0.10102 4 1PZ -0.01096 -0.00402 0.02356 0.02100 0.05495 5 2 C 1S 0.20340 -0.11234 -0.39795 0.04338 -0.25984 6 1PX -0.06116 -0.07935 -0.01955 0.14407 0.05374 7 1PY 0.07639 -0.06878 -0.06368 0.00893 -0.01099 8 1PZ -0.00070 -0.03948 -0.02021 0.05243 0.02178 9 3 C 1S 0.41715 -0.00110 -0.21561 -0.19295 -0.21208 10 1PX -0.06152 -0.18128 -0.08703 0.06912 -0.05957 11 1PY 0.03766 -0.10315 0.16929 -0.00079 0.06927 12 1PZ -0.00031 -0.06376 0.01471 0.03741 0.02615 13 4 C 1S 0.38379 -0.34477 0.22743 -0.15439 -0.00293 14 1PX -0.03932 -0.11142 -0.10691 0.05016 0.10476 15 1PY -0.03887 -0.07967 0.20646 -0.01050 0.05934 16 1PZ -0.03122 -0.02561 -0.00481 0.03936 0.05341 17 5 C 1S 0.19010 -0.37132 0.02074 0.09027 0.25954 18 1PX -0.07167 0.05261 -0.12137 0.12413 0.07034 19 1PY -0.04528 0.06826 0.10815 -0.07814 -0.03214 20 1PZ -0.04049 0.04582 -0.02233 0.02762 0.01428 21 6 C 1S 0.11069 -0.27880 -0.22275 0.30711 0.25508 22 1PX -0.06158 0.10014 0.03424 -0.02096 -0.03246 23 1PY -0.00141 -0.00951 0.08737 -0.05213 0.07424 24 1PZ -0.02185 0.03332 0.03162 -0.01916 0.00738 25 7 H 1S 0.02383 -0.05899 -0.11316 0.10809 -0.00790 26 8 H 1S 0.07220 -0.00676 -0.15045 -0.00692 -0.12053 27 9 H 1S 0.06086 -0.13049 0.04684 0.01884 0.10862 28 10 H 1S 0.02407 -0.08164 -0.07065 0.11955 0.11002 29 11 S 1S 0.34184 0.38013 0.05872 0.18222 0.39841 30 1PX 0.15657 0.11149 0.00740 -0.01421 0.01091 31 1PY 0.00779 -0.00528 0.09099 0.18359 -0.16808 32 1PZ -0.06897 -0.05917 0.00221 0.00653 0.12669 33 1D 0 -0.00006 0.00394 -0.00433 -0.01151 0.02774 34 1D+1 -0.02703 -0.02737 0.00062 0.00134 -0.02270 35 1D-1 -0.00014 -0.00244 -0.00468 -0.01403 -0.02060 36 1D+2 0.00247 -0.00509 -0.01019 -0.03346 -0.00228 37 1D-2 -0.00449 -0.00730 0.00874 0.00863 -0.00198 38 12 O 1S 0.16251 0.18457 0.28037 0.68620 -0.33176 39 1PX 0.07040 0.00391 0.10394 0.05245 -0.07626 40 1PY -0.07941 -0.10381 -0.01186 -0.09313 -0.07229 41 1PZ 0.00696 0.00641 0.01681 0.03363 0.01030 42 13 O 1S 0.03912 0.07552 -0.01123 0.00700 0.46176 43 1PX 0.02415 0.02518 0.00022 0.00186 0.04599 44 1PY 0.02440 0.03420 0.00809 0.02660 0.09145 45 1PZ -0.04423 -0.06271 0.00308 -0.01120 -0.16357 46 14 C 1S 0.24560 -0.17915 0.39802 -0.01880 -0.12705 47 1PX 0.06682 -0.15289 0.05946 -0.20562 0.09550 48 1PY -0.09109 -0.00611 -0.03507 -0.00012 0.01114 49 1PZ -0.00629 -0.00096 0.00265 0.01313 0.00669 50 15 H 1S 0.06927 -0.05087 0.15823 0.04965 -0.08412 51 16 H 1S 0.16378 -0.18869 0.23876 -0.09096 -0.00965 52 17 C 1S 0.40853 0.33766 -0.12028 -0.16090 0.03323 53 1PX 0.04346 -0.06270 -0.08580 -0.11603 -0.17911 54 1PY 0.05887 0.02274 0.06638 0.03843 0.02338 55 1PZ 0.08132 0.05125 0.00419 0.00909 0.06035 56 18 H 1S 0.15946 0.15606 -0.02355 -0.03293 0.04261 57 19 H 1S 0.17876 0.12423 -0.12739 -0.11971 -0.06656 6 7 8 9 10 O O O O O Eigenvalues -- -0.93030 -0.87658 -0.83348 -0.81011 -0.71524 1 1 C 1S 0.16664 0.39121 -0.12365 -0.07659 0.19537 2 1PX -0.10713 0.08499 0.05106 -0.19005 0.12158 3 1PY -0.13436 -0.04210 0.06292 -0.19821 -0.07990 4 1PZ -0.06824 0.01536 0.02941 -0.11240 0.00623 5 2 C 1S 0.29708 0.00605 0.00616 0.31556 -0.16729 6 1PX 0.07119 0.23321 -0.14718 0.04226 0.16036 7 1PY -0.00798 -0.09767 -0.06762 -0.16029 -0.03170 8 1PZ 0.02274 0.05031 -0.07548 -0.03000 0.01142 9 3 C 1S 0.03022 -0.28046 -0.00192 -0.24948 -0.09547 10 1PX 0.13600 -0.11577 -0.10038 0.10790 -0.11105 11 1PY -0.02624 -0.03037 -0.25017 -0.23189 0.10224 12 1PZ 0.04785 -0.04869 -0.13191 -0.02582 -0.11148 13 4 C 1S 0.04409 -0.12129 -0.24219 -0.09773 0.14607 14 1PX -0.09627 -0.16971 -0.02299 0.22171 0.13658 15 1PY 0.02467 0.22796 0.13603 0.25398 0.06720 16 1PZ -0.02916 -0.02636 0.00906 0.11496 0.00227 17 5 C 1S -0.26376 -0.22687 0.10715 0.31600 0.05557 18 1PX -0.12292 0.02421 0.19085 -0.07664 -0.21200 19 1PY 0.04134 0.04433 0.04642 0.17181 0.05138 20 1PZ -0.03060 0.00950 0.06638 0.00634 -0.07776 21 6 C 1S -0.26475 0.09052 0.20129 -0.23633 -0.13383 22 1PX 0.02575 0.11244 0.04457 -0.13040 -0.02712 23 1PY -0.13822 -0.21007 0.12760 0.17749 -0.14693 24 1PZ -0.02550 -0.01881 0.04291 -0.00062 -0.05454 25 7 H 1S 0.07696 0.22503 -0.05531 -0.04341 0.17692 26 8 H 1S 0.12503 0.02568 0.07277 0.23116 -0.07217 27 9 H 1S -0.11233 -0.07205 0.10387 0.22755 0.01923 28 10 H 1S -0.12821 0.06588 0.13920 -0.14839 -0.11004 29 11 S 1S 0.10671 0.06644 -0.27129 0.15911 -0.30663 30 1PX -0.07540 0.07036 -0.02988 -0.02643 -0.07840 31 1PY -0.07151 -0.07504 -0.11971 0.00832 0.01519 32 1PZ 0.25617 -0.13574 0.08194 -0.07213 -0.08321 33 1D 0 0.01516 0.01029 0.01295 0.00323 0.00900 34 1D+1 0.00400 -0.01430 0.00229 -0.00295 -0.00213 35 1D-1 -0.03470 0.02417 0.00080 0.00715 -0.00043 36 1D+2 -0.01343 0.01928 0.01386 -0.01450 -0.00880 37 1D-2 0.01495 -0.00736 0.00224 -0.00984 -0.00624 38 12 O 1S 0.02642 -0.28048 0.10712 0.02921 0.24174 39 1PX 0.04468 0.08474 0.13563 -0.09158 -0.16822 40 1PY 0.04393 0.03954 0.26393 -0.07642 0.01528 41 1PZ 0.03662 -0.02228 -0.00407 0.00035 -0.07749 42 13 O 1S 0.57713 -0.22786 0.32023 -0.13953 0.32587 43 1PX 0.03063 0.00044 -0.00568 -0.00195 -0.05301 44 1PY 0.08582 -0.02722 -0.02080 0.00760 -0.08566 45 1PZ -0.12092 0.01128 0.01529 -0.02464 0.12289 46 14 C 1S 0.16873 0.29672 0.23806 -0.05111 -0.21114 47 1PX 0.00992 0.07348 -0.15418 0.07285 0.12492 48 1PY 0.00978 0.06965 0.17097 0.10327 -0.09601 49 1PZ 0.00782 -0.00699 0.01150 0.01198 -0.05200 50 15 H 1S 0.08317 0.13747 0.23218 -0.00657 -0.18529 51 16 H 1S 0.07664 0.16711 0.07080 0.07411 -0.00475 52 17 C 1S -0.23797 0.16393 0.16621 0.02960 0.23129 53 1PX 0.03280 -0.17335 0.19081 -0.17401 0.03276 54 1PY -0.02195 0.00964 -0.16815 -0.09599 -0.06588 55 1PZ 0.05079 -0.03702 -0.09857 -0.05756 -0.27969 56 18 H 1S -0.14334 0.14138 0.02771 0.08111 0.21369 57 19 H 1S -0.07857 0.02119 0.23163 0.05669 0.16378 11 12 13 14 15 O O O O O Eigenvalues -- -0.68570 -0.64163 -0.62949 -0.57848 -0.56978 1 1 C 1S -0.01347 -0.15753 -0.11602 0.10922 0.03890 2 1PX 0.17610 -0.12934 -0.17206 -0.26058 0.14810 3 1PY -0.03940 0.32456 -0.15519 0.08554 -0.09644 4 1PZ 0.04106 0.01133 -0.10353 -0.10209 -0.02155 5 2 C 1S 0.04604 0.08580 0.17816 -0.05461 0.01180 6 1PX -0.12939 -0.15988 0.13443 0.21905 -0.11640 7 1PY -0.16704 0.16354 -0.17915 0.31040 0.29384 8 1PZ -0.09608 -0.06527 -0.02286 0.09796 -0.02456 9 3 C 1S 0.03528 -0.06978 -0.04072 0.06581 0.21219 10 1PX -0.10756 0.30532 0.02638 -0.13049 0.26096 11 1PY -0.13537 -0.11161 0.22606 -0.06145 0.01651 12 1PZ -0.09913 -0.05304 0.00927 -0.15645 -0.01631 13 4 C 1S -0.00003 -0.00577 0.03917 -0.24019 -0.08284 14 1PX -0.16922 0.04329 -0.26324 -0.13206 0.08596 15 1PY 0.20242 0.11435 -0.10894 0.08524 -0.11953 16 1PZ -0.07115 -0.10063 -0.12849 -0.15911 -0.15468 17 5 C 1S -0.07484 -0.21675 -0.02475 0.04531 0.00463 18 1PX 0.07183 -0.01944 0.27655 0.27707 0.00103 19 1PY 0.16129 -0.22767 -0.00322 0.10716 0.42513 20 1PZ 0.03453 -0.12461 0.08531 0.03671 0.01734 21 6 C 1S 0.12976 0.14701 0.07637 -0.06890 -0.08328 22 1PX 0.26188 0.00928 0.06742 -0.28347 0.33079 23 1PY 0.01617 -0.10341 0.29251 0.02567 -0.01097 24 1PZ 0.07720 -0.05386 0.09059 -0.13355 0.05178 25 7 H 1S 0.09372 -0.27856 -0.07680 -0.12188 0.14242 26 8 H 1S 0.15546 -0.02413 0.18261 -0.28703 -0.17999 27 9 H 1S 0.07216 -0.26842 0.02800 0.13498 0.29094 28 10 H 1S 0.23047 0.04682 0.14637 -0.24663 0.17983 29 11 S 1S 0.05803 0.04624 -0.15555 -0.01908 0.04514 30 1PX -0.07627 -0.15330 0.03202 0.00554 -0.06660 31 1PY 0.20806 0.04572 0.05374 0.18080 -0.05021 32 1PZ 0.10908 -0.09301 -0.16315 0.01226 -0.10201 33 1D 0 -0.03499 0.01480 0.01232 -0.02236 0.02203 34 1D+1 0.02377 0.00563 -0.01373 0.00554 -0.00897 35 1D-1 -0.02891 -0.00258 0.00523 -0.01568 0.00058 36 1D+2 -0.03932 -0.02939 0.00603 -0.01241 0.01289 37 1D-2 0.00211 -0.00309 0.01417 0.00620 -0.00466 38 12 O 1S 0.05482 0.04777 -0.05271 -0.05249 0.02559 39 1PX -0.23363 -0.17975 0.12688 -0.05324 -0.11180 40 1PY -0.30764 -0.10813 -0.06473 -0.20200 0.07683 41 1PZ 0.04255 -0.05144 -0.10350 0.00622 -0.09798 42 13 O 1S -0.03256 0.04865 0.21868 0.06831 0.01763 43 1PX -0.00585 -0.05004 -0.04397 -0.01732 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1D-2 0.00000 0.02394 38 12 O 1S 0.00000 0.00000 1.93482 39 1PX 0.00000 0.00000 0.00000 1.23707 40 1PY 0.00000 0.00000 0.00000 0.00000 1.43669 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.86182 42 13 O 1S 0.00000 1.95350 43 1PX 0.00000 0.00000 1.68872 44 1PY 0.00000 0.00000 0.00000 1.56549 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.47906 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.05177 47 1PX 0.00000 0.85517 48 1PY 0.00000 0.00000 1.13016 49 1PZ 0.00000 0.00000 0.00000 1.37133 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.73740 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.73065 52 17 C 1S 0.00000 1.07947 53 1PX 0.00000 0.00000 1.09026 54 1PY 0.00000 0.00000 0.00000 1.34801 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.20606 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.74842 57 19 H 1S 0.00000 0.72601 Gross orbital populations: 1 1 1 C 1S 1.10347 2 1PX 1.03216 3 1PY 1.02407 4 1PZ 1.03187 5 2 C 1S 1.11003 6 1PX 0.97551 7 1PY 1.04386 8 1PZ 0.99188 9 3 C 1S 1.05519 10 1PX 0.92837 11 1PY 0.95587 12 1PZ 1.08810 13 4 C 1S 1.07333 14 1PX 0.96034 15 1PY 0.92251 16 1PZ 0.96069 17 5 C 1S 1.10302 18 1PX 0.98635 19 1PY 1.08780 20 1PZ 1.09162 21 6 C 1S 1.10492 22 1PX 1.03489 23 1PY 0.96507 24 1PZ 0.95125 25 7 H 1S 0.84050 26 8 H 1S 0.84739 27 9 H 1S 0.83383 28 10 H 1S 0.85054 29 11 S 1S 1.82900 30 1PX 1.01838 31 1PY 0.78058 32 1PZ 0.84529 33 1D 0 0.04970 34 1D+1 0.09493 35 1D-1 0.09289 36 1D+2 0.07895 37 1D-2 0.02394 38 12 O 1S 1.93482 39 1PX 1.23707 40 1PY 1.43669 41 1PZ 1.86182 42 13 O 1S 1.95350 43 1PX 1.68872 44 1PY 1.56549 45 1PZ 1.47906 46 14 C 1S 1.05177 47 1PX 0.85517 48 1PY 1.13016 49 1PZ 1.37133 50 15 H 1S 0.73740 51 16 H 1S 0.73065 52 17 C 1S 1.07947 53 1PX 1.09026 54 1PY 1.34801 55 1PZ 1.20606 56 18 H 1S 0.74842 57 19 H 1S 0.72601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.191570 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.121286 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027526 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.916879 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268795 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.056132 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840503 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847388 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.833830 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850543 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.813666 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.470398 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.686778 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.408432 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.737403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.730650 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.723794 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.748419 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.726009 Mulliken charges: 1 1 C -0.191570 2 C -0.121286 3 C -0.027526 4 C 0.083121 5 C -0.268795 6 C -0.056132 7 H 0.159497 8 H 0.152612 9 H 0.166170 10 H 0.149457 11 S 1.186334 12 O -0.470398 13 O -0.686778 14 C -0.408432 15 H 0.262597 16 H 0.269350 17 C -0.723794 18 H 0.251581 19 H 0.273991 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032073 2 C 0.031327 3 C -0.027526 4 C 0.083121 5 C -0.102626 6 C 0.093325 11 S 1.186334 12 O -0.470398 13 O -0.686778 14 C 0.123515 17 C -0.198222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5851 Y= 1.7850 Z= -4.1306 Tot= 6.4243 N-N= 3.431335562898D+02 E-N=-6.139743393751D+02 KE=-3.417545653041D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190029 -1.137827 2 O -1.116804 -1.051196 3 O -1.072423 -1.042003 4 O -1.011602 -0.883442 5 O -0.980556 -0.858864 6 O -0.930300 -0.852085 7 O -0.876575 -0.831555 8 O -0.833483 -0.764034 9 O -0.810114 -0.772988 10 O -0.715235 -0.659153 11 O -0.685699 -0.613021 12 O -0.641628 -0.605003 13 O -0.629490 -0.566127 14 O -0.578485 -0.539695 15 O -0.569775 -0.540997 16 O -0.547759 -0.479415 17 O -0.538276 -0.448464 18 O -0.528615 -0.463672 19 O -0.512383 -0.444482 20 O -0.487759 -0.456751 21 O -0.476714 -0.438870 22 O -0.453921 -0.397732 23 O -0.441092 -0.398115 24 O -0.414426 -0.330072 25 O -0.388301 -0.307790 26 O -0.380413 -0.349956 27 O -0.366523 -0.283323 28 O -0.332515 -0.325004 29 O -0.290761 -0.246093 30 V -0.036169 -0.169932 31 V -0.016881 -0.270821 32 V -0.011885 -0.276484 33 V 0.002100 -0.221133 34 V 0.059905 -0.156668 35 V 0.072110 -0.219432 36 V 0.078268 -0.125989 37 V 0.108357 -0.205610 38 V 0.110756 -0.200742 39 V 0.134640 -0.232443 40 V 0.138446 -0.220253 41 V 0.149020 -0.202043 42 V 0.153931 -0.175069 43 V 0.163262 -0.214353 44 V 0.167138 -0.240900 45 V 0.172178 -0.216259 46 V 0.183521 -0.237691 47 V 0.187494 -0.255837 48 V 0.194550 -0.228028 49 V 0.199504 -0.128861 50 V 0.201959 -0.220712 51 V 0.205088 -0.228794 52 V 0.208001 -0.218825 53 V 0.210685 -0.235945 54 V 0.222344 -0.124599 55 V 0.230828 -0.119434 56 V 0.235638 -0.101630 57 V 0.240361 -0.094094 Total kinetic energy from orbitals=-3.417545653041D+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 -0.017155180 -0.001799636 -0.000417913 2 6 0.002592806 0.001280432 0.000227771 3 6 -0.099483416 0.039492053 0.021172904 4 6 -0.013999331 -0.100481142 -0.074907199 5 6 -0.013769408 0.001522180 -0.008155214 6 6 -0.006561135 -0.012440181 0.000597237 7 1 0.002698010 0.004339909 -0.000327666 8 1 -0.002908731 0.002365103 -0.000428818 9 1 0.000142805 -0.004600982 -0.001605538 10 1 0.004522975 0.000319220 -0.000020979 11 16 0.102344419 0.038216127 -0.204973986 12 8 -0.061965070 -0.054321981 0.029768394 13 8 -0.024250352 0.038029786 0.121585704 14 6 0.091216199 0.045120422 -0.059753852 15 1 -0.039608338 0.022715471 -0.021570532 16 1 0.013018422 0.084052270 0.120684751 17 6 -0.007886172 -0.047658060 0.026665504 18 1 0.004022664 0.002970404 0.055239512 19 1 0.067028831 -0.059121395 -0.003780081 ------------------------------------------------------------------- Cartesian Forces: Max 0.204973986 RMS 0.052898212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127335203 RMS 0.033390860 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01099 0.01805 0.01816 0.01881 0.02016 Eigenvalues --- 0.02020 0.02130 0.02159 0.02201 0.02292 Eigenvalues --- 0.02693 0.02916 0.03635 0.04421 0.05912 Eigenvalues --- 0.07033 0.07663 0.08975 0.09718 0.12265 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17449 Eigenvalues --- 0.20010 0.20986 0.22000 0.22596 0.22943 Eigenvalues --- 0.24018 0.24624 0.33645 0.33659 0.33683 Eigenvalues --- 0.33687 0.34320 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38333 0.38919 0.39986 0.40036 Eigenvalues --- 0.41489 0.42256 0.42740 0.45252 0.48489 Eigenvalues --- 0.49793 RFO step: Lambda=-2.34055247D-01 EMin= 1.09878692D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.04975850 RMS(Int)= 0.00318531 Iteration 2 RMS(Cart)= 0.00288878 RMS(Int)= 0.00091852 Iteration 3 RMS(Cart)= 0.00002300 RMS(Int)= 0.00091831 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00091831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00847 0.00000 0.00525 0.00533 2.59955 R2 2.67590 -0.01099 0.00000 -0.00863 -0.00854 2.66737 R3 2.07869 -0.00511 0.00000 -0.00429 -0.00429 2.07440 R4 2.68721 0.00709 0.00000 0.00561 0.00560 2.69281 R5 2.07933 -0.00352 0.00000 -0.00296 -0.00296 2.07637 R6 2.68127 0.01214 0.00000 0.00978 0.00928 2.69055 R7 2.68725 0.10794 0.00000 0.08176 0.08195 2.76920 R8 2.68666 0.02176 0.00000 0.01617 0.01610 2.70276 R9 2.68735 0.12119 0.00000 0.08608 0.08548 2.77283 R10 2.59524 0.00644 0.00000 0.00380 0.00382 2.59905 R11 2.07909 -0.00406 0.00000 -0.00341 -0.00341 2.07568 R12 2.07861 -0.00453 0.00000 -0.00380 -0.00380 2.07481 R13 3.21310 -0.00795 0.00000 -0.00751 -0.00723 3.20586 R14 3.15204 -0.12734 0.00000 -0.09624 -0.09624 3.05580 R15 3.06098 0.10072 0.00000 0.07208 0.07281 3.13379 R16 3.02356 -0.03553 0.00000 -0.04142 -0.04174 2.98182 R17 2.02201 0.02228 0.00000 0.01761 0.01761 2.03962 R18 2.02201 0.06584 0.00000 0.05206 0.05206 2.07407 R19 2.02201 0.03595 0.00000 0.02843 0.02843 2.05044 R20 2.02201 0.04677 0.00000 0.03698 0.03698 2.05899 A1 2.10096 -0.00156 0.00000 -0.00255 -0.00253 2.09843 A2 2.10570 0.00067 0.00000 0.00114 0.00113 2.10683 A3 2.07652 0.00089 0.00000 0.00141 0.00140 2.07793 A4 2.10330 0.00920 0.00000 0.01047 0.01037 2.11367 A5 2.10981 -0.00593 0.00000 -0.00685 -0.00681 2.10300 A6 2.07008 -0.00327 0.00000 -0.00361 -0.00357 2.06651 A7 2.07862 -0.00425 0.00000 -0.00594 -0.00597 2.07265 A8 2.12407 -0.00053 0.00000 -0.00540 -0.00502 2.11905 A9 2.08050 0.00478 0.00000 0.01135 0.01098 2.09148 A10 2.08061 -0.01047 0.00000 -0.00860 -0.00827 2.07235 A11 2.07798 0.01541 0.00000 0.01453 0.01335 2.09133 A12 2.12459 -0.00494 0.00000 -0.00593 -0.00509 2.11950 A13 2.10235 0.00769 0.00000 0.00841 0.00819 2.11054 A14 2.07073 -0.00160 0.00000 -0.00147 -0.00136 2.06937 A15 2.11010 -0.00610 0.00000 -0.00694 -0.00684 2.10326 A16 2.10053 -0.00061 0.00000 -0.00178 -0.00183 2.09870 A17 2.07699 0.00053 0.00000 0.00116 0.00118 2.07817 A18 2.10566 0.00009 0.00000 0.00062 0.00065 2.10631 A19 2.28724 0.00088 0.00000 -0.00365 -0.00402 2.28322 A20 1.73082 -0.00555 0.00000 -0.00148 -0.00173 1.72909 A21 2.10050 -0.01245 0.00000 -0.02287 -0.02346 2.07704 A22 1.90424 0.07785 0.00000 0.07822 0.07802 1.98226 A23 2.10975 -0.04925 0.00000 -0.04883 -0.04800 2.06175 A24 2.66285 -0.02988 0.00000 -0.04550 -0.04610 2.61675 A25 1.13221 0.08464 0.00000 0.11179 0.11722 1.24943 A26 1.32018 0.05508 0.00000 0.05964 0.05734 1.37752 A27 2.73460 -0.05851 0.00000 -0.09195 -0.09478 2.63983 A28 1.91063 -0.05198 0.00000 -0.06117 -0.06030 1.85034 A29 1.91063 -0.02548 0.00000 -0.02330 -0.02370 1.88694 A30 2.41000 -0.03862 0.00000 -0.05014 -0.04942 2.36057 A31 1.40345 0.05797 0.00000 0.07299 0.07427 1.47772 A32 1.54614 0.03697 0.00000 0.04306 0.04263 1.58878 A33 2.45726 -0.03153 0.00000 -0.04798 -0.04816 2.40910 A34 1.91063 -0.02497 0.00000 -0.02929 -0.02845 1.88218 D1 -0.00019 -0.00057 0.00000 -0.00044 -0.00036 -0.00055 D2 -3.14154 -0.00417 0.00000 -0.00438 -0.00420 3.13744 D3 3.14151 0.00149 0.00000 0.00165 0.00164 -3.14004 D4 0.00016 -0.00211 0.00000 -0.00229 -0.00220 -0.00204 D5 -0.00005 0.00315 0.00000 0.00387 0.00381 0.00375 D6 -3.14148 0.00087 0.00000 0.00073 0.00066 -3.14082 D7 3.14144 0.00112 0.00000 0.00181 0.00184 -3.13991 D8 0.00001 -0.00115 0.00000 -0.00133 -0.00130 -0.00129 D9 0.00030 -0.00499 0.00000 -0.00633 -0.00631 -0.00601 D10 -3.14138 -0.00923 0.00000 -0.00986 -0.00943 3.13238 D11 -3.14153 -0.00148 0.00000 -0.00248 -0.00254 3.13911 D12 -0.00002 -0.00572 0.00000 -0.00601 -0.00567 -0.00569 D13 -0.00017 0.00796 0.00000 0.00967 0.00943 0.00926 D14 3.14150 0.01076 0.00000 0.01353 0.01347 -3.12821 D15 3.14150 0.01209 0.00000 0.01311 0.01250 -3.12918 D16 -0.00001 0.01490 0.00000 0.01696 0.01655 0.01653 D17 2.25522 0.00468 0.00000 0.00171 0.00179 2.25702 D18 -2.09461 0.00276 0.00000 0.00377 0.00414 -2.09047 D19 -0.20033 0.02234 0.00000 0.03138 0.03068 -0.16965 D20 -0.88645 0.00044 0.00000 -0.00182 -0.00136 -0.88782 D21 1.04690 -0.00149 0.00000 0.00024 0.00098 1.04789 D22 2.94118 0.01810 0.00000 0.02786 0.02752 2.96870 D23 -0.00007 -0.00552 0.00000 -0.00642 -0.00622 -0.00629 D24 -3.14138 -0.00085 0.00000 -0.00040 -0.00029 3.14152 D25 3.14145 -0.00840 0.00000 -0.01038 -0.01033 3.13112 D26 0.00014 -0.00373 0.00000 -0.00436 -0.00440 -0.00426 D27 0.37275 0.01148 0.00000 0.01454 0.01448 0.38724 D28 2.49617 -0.01611 0.00000 -0.02834 -0.02757 2.46859 D29 -2.32092 0.05402 0.00000 0.08536 0.08251 -2.23841 D30 -2.76876 0.01435 0.00000 0.01850 0.01864 -2.75012 D31 -0.64535 -0.01324 0.00000 -0.02438 -0.02342 -0.66877 D32 0.82075 0.05689 0.00000 0.08932 0.08667 0.90742 D33 0.00018 -0.00005 0.00000 -0.00037 -0.00044 -0.00026 D34 -3.14158 0.00227 0.00000 0.00282 0.00275 -3.13882 D35 3.14149 -0.00482 0.00000 -0.00652 -0.00648 3.13500 D36 -0.00027 -0.00251 0.00000 -0.00333 -0.00329 -0.00357 D37 1.66802 -0.02408 0.00000 -0.03069 -0.03033 1.63769 D38 -0.86282 0.00945 0.00000 0.02370 0.02423 -0.83859 D39 1.26469 -0.03686 0.00000 -0.04835 -0.04739 1.21730 D40 -1.20200 -0.00257 0.00000 -0.00514 -0.00445 -1.20645 D41 2.98998 0.00990 0.00000 0.01734 0.01733 3.00732 D42 -1.35195 -0.01378 0.00000 -0.00926 -0.00882 -1.36077 D43 2.46455 0.02050 0.00000 0.03395 0.03411 2.49866 D44 0.37334 0.03298 0.00000 0.05643 0.05590 0.42924 D45 0.14218 -0.01673 0.00000 -0.03129 -0.03133 0.11085 D46 -2.58272 0.01004 0.00000 0.01246 0.01368 -2.56904 D47 1.85073 0.03740 0.00000 0.06595 0.06282 1.91355 Item Value Threshold Converged? Maximum Force 0.127335 0.000450 NO RMS Force 0.033391 0.000300 NO Maximum Displacement 0.232225 0.001800 NO RMS Displacement 0.050465 0.001200 NO Predicted change in Energy=-9.962391D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.050901 -1.545856 -0.010977 2 6 0 -3.675286 -1.542098 -0.012015 3 6 0 -2.942482 -0.320023 -0.003236 4 6 0 -3.660763 0.909293 -0.000775 5 6 0 -5.090461 0.870334 0.004403 6 6 0 -5.764904 -0.328298 -0.000440 7 1 0 -5.608963 -2.491128 -0.016308 8 1 0 -3.115153 -2.487359 -0.016272 9 1 0 -5.641765 1.820359 0.006362 10 1 0 -6.862552 -0.353547 0.000950 11 16 0 -0.961023 0.698165 -1.205571 12 8 0 -1.445825 2.183620 -0.544965 13 8 0 -0.982251 0.162534 -2.731195 14 6 0 -2.929851 2.181584 -0.008809 15 1 0 -2.833680 3.201413 -0.348859 16 1 0 -3.655692 2.203943 0.814157 17 6 0 -1.477168 -0.308185 0.007238 18 1 0 -0.714414 0.075434 0.676839 19 1 0 -1.571071 -1.378777 0.186622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375621 0.000000 3 C 2.438885 1.424972 0.000000 4 C 2.821409 2.451460 1.423780 0.000000 5 C 2.416563 2.796930 2.455773 1.430239 0.000000 6 C 1.411509 2.416598 2.822435 2.441115 1.375359 7 H 1.097725 2.154016 3.438603 3.919004 3.401278 8 H 2.152575 1.098765 2.174243 3.440229 3.895686 9 H 3.417722 3.895317 3.444917 2.180473 1.098402 10 H 2.168830 3.401689 3.920216 3.441835 2.153649 11 S 4.815578 3.716259 2.531501 2.963900 4.306500 12 O 5.214471 4.374414 2.966762 2.612661 3.912787 13 O 5.183830 4.189528 3.393689 3.897084 4.986168 14 C 4.288668 3.797563 2.501644 1.467317 2.527408 15 H 5.250410 4.829354 3.540029 2.461512 3.263707 16 H 4.085150 3.836113 2.747217 1.529790 2.119617 17 C 3.782028 2.520840 1.465399 2.500080 3.800632 18 H 4.680470 3.443500 2.362874 3.136153 4.498203 19 H 3.489438 2.119870 1.742921 3.104383 4.180647 6 7 8 9 10 6 C 0.000000 7 H 2.168502 0.000000 8 H 3.418036 2.493813 0.000000 9 H 2.152193 4.311671 4.994068 0.000000 10 H 1.097940 2.478111 4.312360 2.493235 0.000000 11 S 5.057988 5.761014 4.025204 4.963613 6.114724 12 O 5.026000 6.282074 4.988408 4.247567 6.006344 13 O 5.529168 5.984897 4.352241 5.652758 6.504529 14 C 3.786437 5.386273 4.672624 2.735908 4.679009 15 H 4.601340 6.341751 5.705433 3.149418 5.384414 16 H 3.394788 5.152536 4.794799 2.178108 4.181628 17 C 4.287790 4.673064 2.726233 4.677025 5.385579 18 H 5.111668 5.569946 3.579365 5.270018 6.200037 19 H 4.327439 4.193218 1.911624 5.180493 5.393083 11 12 13 14 15 11 S 0.000000 12 O 1.696470 0.000000 13 O 1.617059 3.013187 0.000000 14 C 2.740266 1.577910 3.909104 0.000000 15 H 3.241459 1.732196 4.282301 1.079321 0.000000 16 H 3.688890 2.594443 4.887142 1.097551 1.738751 17 C 1.658328 2.552450 2.822328 2.882619 3.779446 18 H 1.998019 2.544055 3.419652 3.132753 3.913451 19 H 2.573723 3.638898 3.352015 3.815841 4.781116 16 17 18 19 16 H 0.000000 17 C 3.421676 0.000000 18 H 3.633253 1.085045 0.000000 19 H 4.192293 1.089571 1.757528 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760460 -1.067439 0.107854 2 6 0 1.525012 -1.431924 -0.375005 3 6 0 0.472837 -0.479030 -0.499368 4 6 0 0.718026 0.867243 -0.106197 5 6 0 2.014674 1.214057 0.387772 6 6 0 3.008052 0.268420 0.490654 7 1 0 3.566893 -1.806523 0.199610 8 1 0 1.328753 -2.469726 -0.677884 9 1 0 2.200776 2.253467 0.690230 10 1 0 4.001262 0.538497 0.872840 11 16 0 -1.995616 -0.316011 0.037903 12 8 0 -1.846142 1.352059 -0.232674 13 8 0 -2.259071 -1.146441 1.400201 14 6 0 -0.353818 1.864095 -0.208454 15 1 0 -0.873583 2.721160 0.191819 16 1 0 0.536348 2.258999 -0.714690 17 6 0 -0.842250 -0.857399 -1.023558 18 1 0 -1.450754 -0.554968 -1.869479 19 1 0 -0.356105 -1.797823 -1.281297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003620 0.7660602 0.6306483 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 341.4772036140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003649 -0.001162 0.001351 Ang= 0.47 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) = 0.159457094250 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0047 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 -0.012288013 -0.001548505 -0.000352653 2 6 0.010883804 0.005196371 0.001494867 3 6 -0.059517961 0.039529032 0.020043096 4 6 -0.009857438 -0.059871065 -0.061228007 5 6 0.006544735 0.008573188 -0.005331858 6 6 -0.005425937 -0.009061689 0.000686553 7 1 0.002441549 0.003155947 -0.000376157 8 1 -0.002329629 0.002312906 -0.000455452 9 1 0.001176585 -0.003857302 -0.001132081 10 1 0.003665371 0.000564428 0.000049090 11 16 0.083658700 0.025568095 -0.163533484 12 8 -0.057006196 -0.046588073 0.034078232 13 8 -0.022058186 0.034032019 0.104420989 14 6 0.049496784 0.009654141 -0.041120010 15 1 -0.039548939 0.012898576 -0.021738593 16 1 0.036481624 0.056629647 0.080841010 17 6 -0.033733229 -0.044629595 0.021767814 18 1 -0.005940380 0.001265522 0.041586425 19 1 0.053356755 -0.033823643 -0.009699780 ------------------------------------------------------------------- Cartesian Forces: Max 0.163533484 RMS 0.040618974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109499717 RMS 0.024475191 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.75D-02 DEPred=-9.96D-02 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 5.0454D-01 1.0550D+00 Trust test= 9.79D-01 RLast= 3.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.605 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10055777 RMS(Int)= 0.01280992 Iteration 2 RMS(Cart)= 0.01273806 RMS(Int)= 0.00468501 Iteration 3 RMS(Cart)= 0.00042561 RMS(Int)= 0.00467091 Iteration 4 RMS(Cart)= 0.00000766 RMS(Int)= 0.00467090 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00467090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59955 0.00613 0.01066 0.00000 0.01090 2.61045 R2 2.66737 -0.00653 -0.01707 0.00000 -0.01681 2.65056 R3 2.07440 -0.00396 -0.00858 0.00000 -0.00858 2.06582 R4 2.69281 -0.00445 0.01119 0.00000 0.01118 2.70398 R5 2.07637 -0.00318 -0.00592 0.00000 -0.00592 2.07044 R6 2.69055 -0.00534 0.01857 0.00000 0.01598 2.70653 R7 2.76920 0.05162 0.16390 0.00000 0.16390 2.93310 R8 2.70276 -0.00232 0.03220 0.00000 0.03197 2.73473 R9 2.77283 0.05392 0.17096 0.00000 0.16849 2.94132 R10 2.59905 0.00538 0.00763 0.00000 0.00767 2.60672 R11 2.07568 -0.00393 -0.00683 0.00000 -0.00683 2.06885 R12 2.07481 -0.00368 -0.00761 0.00000 -0.00761 2.06720 R13 3.20586 -0.00959 -0.01446 0.00000 -0.01299 3.19287 R14 3.05580 -0.10950 -0.19248 0.00000 -0.19248 2.86332 R15 3.13379 0.07116 0.14562 0.00000 0.14897 3.28276 R16 2.98182 -0.04025 -0.08349 0.00000 -0.08425 2.89757 R17 2.03962 0.01551 0.03523 0.00000 0.03523 2.07485 R18 2.07407 0.03764 0.10413 0.00000 0.10413 2.17820 R19 2.05044 0.02194 0.05686 0.00000 0.05686 2.10730 R20 2.05899 0.02704 0.07397 0.00000 0.07397 2.13296 A1 2.09843 -0.00296 -0.00507 0.00000 -0.00512 2.09331 A2 2.10683 0.00096 0.00226 0.00000 0.00228 2.10911 A3 2.07793 0.00200 0.00281 0.00000 0.00283 2.08076 A4 2.11367 0.00335 0.02074 0.00000 0.02038 2.13404 A5 2.10300 -0.00255 -0.01362 0.00000 -0.01344 2.08956 A6 2.06651 -0.00081 -0.00713 0.00000 -0.00698 2.05954 A7 2.07265 -0.00003 -0.01193 0.00000 -0.01188 2.06077 A8 2.11905 -0.00490 -0.01004 0.00000 -0.00858 2.11047 A9 2.09148 0.00492 0.02196 0.00000 0.02045 2.11192 A10 2.07235 -0.00149 -0.01653 0.00000 -0.01527 2.05708 A11 2.09133 0.01144 0.02670 0.00000 0.02225 2.11359 A12 2.11950 -0.00995 -0.01019 0.00000 -0.00705 2.11244 A13 2.11054 0.00320 0.01638 0.00000 0.01557 2.12611 A14 2.06937 -0.00064 -0.00273 0.00000 -0.00237 2.06700 A15 2.10326 -0.00258 -0.01368 0.00000 -0.01332 2.08994 A16 2.09870 -0.00212 -0.00366 0.00000 -0.00394 2.09476 A17 2.07817 0.00156 0.00236 0.00000 0.00248 2.08065 A18 2.10631 0.00056 0.00129 0.00000 0.00142 2.10773 A19 2.28322 0.00184 -0.00804 0.00000 -0.01010 2.27312 A20 1.72909 -0.00781 -0.00346 0.00000 -0.00546 1.72363 A21 2.07704 -0.01366 -0.04692 0.00000 -0.04957 2.02747 A22 1.98226 0.05515 0.15604 0.00000 0.15742 2.13968 A23 2.06175 -0.02973 -0.09599 0.00000 -0.09588 1.96588 A24 2.61675 -0.03972 -0.09220 0.00000 -0.09240 2.52435 A25 1.24943 0.06766 0.23444 0.00000 0.26008 1.50951 A26 1.37752 0.04381 0.11469 0.00000 0.10399 1.48151 A27 2.63983 -0.05553 -0.18955 0.00000 -0.20086 2.43896 A28 1.85034 -0.03540 -0.12059 0.00000 -0.11138 1.73895 A29 1.88694 -0.01590 -0.04739 0.00000 -0.05034 1.83659 A30 2.36057 -0.03436 -0.09885 0.00000 -0.09403 2.26654 A31 1.47772 0.04564 0.14854 0.00000 0.15506 1.63278 A32 1.58878 0.02840 0.08526 0.00000 0.08294 1.67172 A33 2.40910 -0.02799 -0.09632 0.00000 -0.09631 2.31279 A34 1.88218 -0.01603 -0.05691 0.00000 -0.05187 1.83031 D1 -0.00055 -0.00074 -0.00072 0.00000 -0.00022 -0.00077 D2 3.13744 -0.00398 -0.00840 0.00000 -0.00735 3.13010 D3 -3.14004 0.00130 0.00327 0.00000 0.00319 -3.13685 D4 -0.00204 -0.00193 -0.00440 0.00000 -0.00394 -0.00598 D5 0.00375 0.00301 0.00761 0.00000 0.00725 0.01100 D6 -3.14082 0.00109 0.00133 0.00000 0.00094 -3.13988 D7 -3.13991 0.00099 0.00368 0.00000 0.00389 -3.13601 D8 -0.00129 -0.00093 -0.00260 0.00000 -0.00242 -0.00371 D9 -0.00601 -0.00458 -0.01261 0.00000 -0.01249 -0.01850 D10 3.13238 -0.00865 -0.01886 0.00000 -0.01645 3.11593 D11 3.13911 -0.00141 -0.00509 0.00000 -0.00546 3.13365 D12 -0.00569 -0.00548 -0.01134 0.00000 -0.00943 -0.01511 D13 0.00926 0.00751 0.01885 0.00000 0.01752 0.02678 D14 -3.12821 0.00879 0.02695 0.00000 0.02674 -3.10148 D15 -3.12918 0.01154 0.02500 0.00000 0.02154 -3.10764 D16 0.01653 0.01281 0.03309 0.00000 0.03076 0.04729 D17 2.25702 0.00382 0.00359 0.00000 0.00365 2.26067 D18 -2.09047 0.00482 0.00828 0.00000 0.01062 -2.07985 D19 -0.16965 0.01986 0.06136 0.00000 0.05774 -0.11191 D20 -0.88782 -0.00031 -0.00273 0.00000 -0.00049 -0.88830 D21 1.04789 0.00070 0.00197 0.00000 0.00648 1.05437 D22 2.96870 0.01573 0.05505 0.00000 0.05360 3.02230 D23 -0.00629 -0.00544 -0.01243 0.00000 -0.01134 -0.01763 D24 3.14152 -0.00141 -0.00057 0.00000 0.00006 3.14158 D25 3.13112 -0.00668 -0.02066 0.00000 -0.02048 3.11064 D26 -0.00426 -0.00265 -0.00880 0.00000 -0.00908 -0.01334 D27 0.38724 0.00834 0.02897 0.00000 0.02673 0.41397 D28 2.46859 -0.01064 -0.05515 0.00000 -0.04969 2.41890 D29 -2.23841 0.04739 0.16503 0.00000 0.14959 -2.08882 D30 -2.75012 0.00963 0.03729 0.00000 0.03625 -2.71387 D31 -0.66877 -0.00935 -0.04683 0.00000 -0.04017 -0.70894 D32 0.90742 0.04867 0.17335 0.00000 0.15911 1.06653 D33 -0.00026 0.00014 -0.00088 0.00000 -0.00130 -0.00156 D34 -3.13882 0.00209 0.00550 0.00000 0.00511 -3.13372 D35 3.13500 -0.00397 -0.01297 0.00000 -0.01281 3.12219 D36 -0.00357 -0.00202 -0.00659 0.00000 -0.00640 -0.00997 D37 1.63769 -0.01972 -0.06066 0.00000 -0.05934 1.57835 D38 -0.83859 0.01619 0.04847 0.00000 0.04974 -0.78885 D39 1.21730 -0.03219 -0.09478 0.00000 -0.08889 1.12841 D40 -1.20645 -0.00181 -0.00890 0.00000 -0.00470 -1.21115 D41 3.00732 0.00547 0.03467 0.00000 0.03527 3.04259 D42 -1.36077 -0.00906 -0.01764 0.00000 -0.01547 -1.37624 D43 2.49866 0.02133 0.06823 0.00000 0.06873 2.56739 D44 0.42924 0.02861 0.11180 0.00000 0.10870 0.53794 D45 0.11085 -0.01481 -0.06266 0.00000 -0.06107 0.04978 D46 -2.56904 0.02034 0.02735 0.00000 0.03253 -2.53651 D47 1.91355 0.02687 0.12565 0.00000 0.10740 2.02095 Item Value Threshold Converged? Maximum Force 0.109500 0.000450 NO RMS Force 0.024475 0.000300 NO Maximum Displacement 0.526750 0.001800 NO RMS Displacement 0.104748 0.001200 NO Predicted change in Energy=-1.087111D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.096586 -1.567044 -0.035118 2 6 0 -3.715254 -1.554557 -0.035655 3 6 0 -2.962210 -0.338197 -0.006889 4 6 0 -3.681883 0.900076 -0.000081 5 6 0 -5.127824 0.841897 0.011487 6 6 0 -5.807514 -0.358331 -0.004711 7 1 0 -5.648547 -2.510479 -0.052995 8 1 0 -3.163460 -2.501007 -0.048519 9 1 0 -5.687300 1.782918 0.016776 10 1 0 -6.901169 -0.382095 -0.002991 11 16 0 -0.911349 0.712048 -1.245559 12 8 0 -1.525428 2.156036 -0.619028 13 8 0 -0.968245 0.153122 -2.652755 14 6 0 -2.933863 2.264837 -0.022733 15 1 0 -2.929664 3.276600 -0.449164 16 1 0 -3.447693 2.482687 0.985795 17 6 0 -1.410598 -0.361333 0.025793 18 1 0 -0.705816 0.037237 0.792572 19 1 0 -1.359803 -1.483008 0.140923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381389 0.000000 3 C 2.463011 1.430886 0.000000 4 C 2.844169 2.455118 1.432235 0.000000 5 C 2.409594 2.782188 2.466342 1.447157 0.000000 6 C 1.402615 2.410283 2.845376 2.470206 1.379416 7 H 1.093183 2.156782 3.455046 3.937316 3.393189 8 H 2.146961 1.095632 2.172552 3.440709 3.877800 9 H 3.402041 3.876914 3.453376 2.191208 1.094789 10 H 2.159086 3.394965 3.939205 3.465223 2.154790 11 S 4.916873 3.803058 2.615980 3.043424 4.401782 12 O 5.191863 4.347891 2.942831 2.571153 3.886099 13 O 5.182104 4.160702 3.349314 3.867616 4.987453 14 C 4.400096 3.898527 2.603237 1.556477 2.615224 15 H 5.322394 4.912049 3.641898 2.532859 3.312384 16 H 4.490149 4.173043 3.029604 1.879216 2.542500 17 C 3.878655 2.595959 1.552129 2.598184 3.907139 18 H 4.747384 3.503782 2.423098 3.198401 4.561987 19 H 3.741872 2.363144 1.974880 3.330320 4.429438 6 7 8 9 10 6 C 0.000000 7 H 2.158550 0.000000 8 H 3.403527 2.485109 0.000000 9 H 2.144729 4.294139 4.972529 0.000000 10 H 1.093914 2.470137 4.296780 2.482167 0.000000 11 S 5.163124 5.852174 4.102272 5.054697 6.214424 12 O 5.003567 6.252748 4.969575 4.226658 5.976637 13 O 5.540059 5.979862 4.318034 5.661458 6.519761 14 C 3.890914 5.493093 4.771442 2.795572 4.769294 15 H 4.657498 6.406212 5.796199 3.170606 5.418300 16 H 3.823773 5.554687 5.097823 2.538605 4.594690 17 C 4.397023 4.752395 2.766994 4.784149 5.490686 18 H 5.178751 5.624628 3.631823 5.335209 6.260284 19 H 4.590016 4.414366 2.079757 5.423000 5.651500 11 12 13 14 15 11 S 0.000000 12 O 1.689596 0.000000 13 O 1.515202 2.908292 0.000000 14 C 2.827901 1.533328 3.903846 0.000000 15 H 3.359281 1.804549 4.296405 1.097964 0.000000 16 H 3.814072 2.525323 4.981323 1.152652 1.719814 17 C 1.737162 2.601177 2.763143 3.036357 3.970857 18 H 2.156755 2.674638 3.457250 3.254400 4.120787 19 H 2.634713 3.721236 3.261116 4.068267 5.046438 16 17 18 19 16 H 0.000000 17 C 3.627645 0.000000 18 H 3.679056 1.115135 0.000000 19 H 4.560683 1.128712 1.778621 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.797063 -1.074974 0.139617 2 6 0 1.550213 -1.441517 -0.328621 3 6 0 0.487882 -0.497131 -0.492998 4 6 0 0.736883 0.866747 -0.133650 5 6 0 2.059868 1.210155 0.341792 6 6 0 3.054683 0.263356 0.471033 7 1 0 3.593441 -1.815375 0.252037 8 1 0 1.356093 -2.485959 -0.596704 9 1 0 2.260432 2.250092 0.619045 10 1 0 4.046730 0.540757 0.839190 11 16 0 -2.060251 -0.315155 0.070254 12 8 0 -1.790875 1.336035 -0.165849 13 8 0 -2.241342 -1.104033 1.351157 14 6 0 -0.384009 1.942016 -0.233743 15 1 0 -0.840116 2.808804 0.262413 16 1 0 0.303794 2.487255 -0.980904 17 6 0 -0.890884 -0.937253 -1.053714 18 1 0 -1.428744 -0.603378 -1.971735 19 1 0 -0.540075 -1.984133 -1.288159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8707096 0.7505616 0.6142153 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 338.6536473582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007158 -0.002828 0.001363 Ang= 0.90 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) = 0.463593669065E-01 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0014 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 -0.002191775 -0.002157353 -0.000173641 2 6 0.022165602 0.010959315 0.002896362 3 6 -0.004633498 0.034497930 0.017920926 4 6 -0.002427331 -0.005521670 -0.035195682 5 6 0.032727517 0.016258581 -0.002950388 6 6 -0.003334311 -0.001409677 0.000555896 7 1 0.001979785 0.000875145 -0.000434495 8 1 -0.001212843 0.001908613 -0.000500028 9 1 0.002759531 -0.002052431 -0.000222037 10 1 0.001857717 0.001102218 0.000265757 11 16 0.049604893 0.012758701 -0.072971646 12 8 -0.042197090 -0.027609941 0.034958483 13 8 -0.017810198 0.018187723 0.053772003 14 6 0.003064562 -0.034079974 -0.005438220 15 1 -0.036711623 -0.003455571 -0.017597320 16 1 0.050492562 0.010848640 0.010918718 17 6 -0.060516752 -0.035424540 0.012646226 18 1 -0.020539308 -0.002795620 0.015924165 19 1 0.026922559 0.007109913 -0.014375079 ------------------------------------------------------------------- Cartesian Forces: Max 0.072971646 RMS 0.023868358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055979350 RMS 0.015868678 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01029 0.01807 0.01817 0.01875 0.02017 Eigenvalues --- 0.02022 0.02127 0.02158 0.02204 0.02292 Eigenvalues --- 0.02833 0.03853 0.05039 0.05852 0.06632 Eigenvalues --- 0.07866 0.08879 0.09553 0.10221 0.11326 Eigenvalues --- 0.15985 0.15999 0.16000 0.16000 0.16580 Eigenvalues --- 0.20796 0.21090 0.22000 0.22704 0.23271 Eigenvalues --- 0.23467 0.24600 0.33607 0.33651 0.33676 Eigenvalues --- 0.33685 0.34425 0.35418 0.37230 0.37230 Eigenvalues --- 0.37252 0.37839 0.39373 0.39870 0.40070 Eigenvalues --- 0.41753 0.42579 0.44385 0.48447 0.49637 Eigenvalues --- 0.51507 RFO step: Lambda=-1.08771387D-01 EMin= 1.02903368D-02 Quartic linear search produced a step of 0.73813. Iteration 1 RMS(Cart)= 0.11547074 RMS(Int)= 0.02690152 Iteration 2 RMS(Cart)= 0.03401988 RMS(Int)= 0.00864212 Iteration 3 RMS(Cart)= 0.00236993 RMS(Int)= 0.00836673 Iteration 4 RMS(Cart)= 0.00003113 RMS(Int)= 0.00836671 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00836671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00082 0.00805 -0.00010 0.00792 2.61837 R2 2.65056 0.00208 -0.01241 0.01521 0.00281 2.65337 R3 2.06582 -0.00175 -0.00633 -0.00201 -0.00835 2.05747 R4 2.70398 -0.02221 0.00825 -0.06010 -0.05188 2.65211 R5 2.07044 -0.00225 -0.00437 -0.00446 -0.00883 2.06161 R6 2.70653 -0.03035 0.01179 -0.09210 -0.08262 2.62391 R7 2.93310 -0.03003 0.12098 -0.12815 -0.00904 2.92406 R8 2.73473 -0.03512 0.02360 -0.09907 -0.07543 2.65930 R9 2.94132 -0.03732 0.12437 -0.15393 -0.03026 2.91106 R10 2.60672 0.00243 0.00566 0.00323 0.00893 2.61565 R11 2.06885 -0.00318 -0.00504 -0.00680 -0.01184 2.05701 R12 2.06720 -0.00188 -0.00562 -0.00272 -0.00833 2.05886 R13 3.19287 -0.01372 -0.00959 -0.03089 -0.03880 3.15407 R14 2.86332 -0.05598 -0.14208 -0.06902 -0.21110 2.65222 R15 3.28276 0.02321 0.10996 0.01727 0.12874 3.41150 R16 2.89757 -0.04270 -0.06219 -0.13678 -0.19785 2.69972 R17 2.07485 0.00351 0.02600 -0.00309 0.02291 2.09776 R18 2.17820 -0.01090 0.07686 -0.06781 0.00905 2.18725 R19 2.10730 -0.00303 0.04197 -0.02926 0.01272 2.12002 R20 2.13296 -0.00732 0.05460 -0.04715 0.00745 2.14040 A1 2.09331 -0.00477 -0.00378 -0.00739 -0.01164 2.08167 A2 2.10911 0.00106 0.00168 -0.00282 -0.00092 2.10819 A3 2.08076 0.00369 0.00209 0.01018 0.01249 2.09325 A4 2.13404 -0.00527 0.01504 -0.02668 -0.01217 2.12187 A5 2.08956 0.00250 -0.00992 0.01399 0.00431 2.09387 A6 2.05954 0.00275 -0.00515 0.01262 0.00768 2.06721 A7 2.06077 0.00728 -0.00877 0.02461 0.01654 2.07731 A8 2.11047 -0.01212 -0.00634 -0.03535 -0.04006 2.07040 A9 2.11192 0.00482 0.01509 0.01068 0.02340 2.13532 A10 2.05708 0.00976 -0.01127 0.03757 0.02677 2.08384 A11 2.11359 0.00669 0.01642 0.00443 0.01889 2.13247 A12 2.11244 -0.01645 -0.00521 -0.04196 -0.04570 2.06674 A13 2.12611 -0.00311 0.01149 -0.02125 -0.01019 2.11592 A14 2.06700 0.00020 -0.00175 0.00161 -0.00001 2.06699 A15 2.08994 0.00287 -0.00983 0.01950 0.00981 2.09976 A16 2.09476 -0.00404 -0.00291 -0.00746 -0.01081 2.08396 A17 2.08065 0.00312 0.00183 0.00908 0.01110 2.09175 A18 2.10773 0.00091 0.00105 -0.00166 -0.00042 2.10731 A19 2.27312 0.00238 -0.00745 -0.02015 -0.04131 2.23181 A20 1.72363 -0.01140 -0.00403 -0.02709 -0.03984 1.68379 A21 2.02747 -0.01263 -0.03659 -0.06332 -0.10745 1.92002 A22 2.13968 0.01958 0.11620 0.03217 0.15260 2.29228 A23 1.96588 -0.00324 -0.07077 0.02977 -0.04677 1.91911 A24 2.52435 -0.04533 -0.06820 -0.23053 -0.28589 2.23846 A25 1.50951 0.03441 0.19197 0.08956 0.31677 1.82628 A26 1.48151 0.02619 0.07676 0.10556 0.17562 1.65714 A27 2.43896 -0.04068 -0.14826 -0.18572 -0.33967 2.09929 A28 1.73895 -0.00473 -0.08222 0.03585 0.00620 1.74515 A29 1.83659 -0.00076 -0.03716 0.03181 -0.00932 1.82727 A30 2.26654 -0.02616 -0.06941 -0.10757 -0.17020 2.09634 A31 1.63278 0.02351 0.11446 0.06090 0.18670 1.81948 A32 1.67172 0.01542 0.06122 0.04981 0.11136 1.78308 A33 2.31279 -0.02048 -0.07109 -0.08910 -0.15994 2.15285 A34 1.83031 -0.00305 -0.03829 0.00692 -0.02092 1.80939 D1 -0.00077 -0.00081 -0.00016 -0.00325 -0.00301 -0.00378 D2 3.13010 -0.00309 -0.00542 -0.01154 -0.01577 3.11433 D3 -3.13685 0.00085 0.00236 0.00312 0.00510 -3.13175 D4 -0.00598 -0.00143 -0.00291 -0.00517 -0.00766 -0.01364 D5 0.01100 0.00232 0.00535 0.01146 0.01611 0.02712 D6 -3.13988 0.00116 0.00069 0.00605 0.00608 -3.13380 D7 -3.13601 0.00068 0.00287 0.00515 0.00803 -3.12798 D8 -0.00371 -0.00048 -0.00179 -0.00025 -0.00200 -0.00571 D9 -0.01850 -0.00337 -0.00922 -0.01618 -0.02494 -0.04343 D10 3.11593 -0.00666 -0.01214 -0.02625 -0.03574 3.08019 D11 3.13365 -0.00112 -0.00403 -0.00804 -0.01235 3.12130 D12 -0.01511 -0.00441 -0.00696 -0.01812 -0.02315 -0.03826 D13 0.02678 0.00599 0.01293 0.02726 0.03949 0.06627 D14 -3.10148 0.00558 0.01973 0.02366 0.04342 -3.05806 D15 -3.10764 0.00936 0.01590 0.03754 0.05098 -3.05665 D16 0.04729 0.00895 0.02270 0.03395 0.05491 0.10220 D17 2.26067 0.00174 0.00270 0.00954 0.01402 2.27469 D18 -2.07985 0.00705 0.00784 0.04678 0.05791 -2.02194 D19 -0.11191 0.01385 0.04262 0.06807 0.10431 -0.00760 D20 -0.88830 -0.00164 -0.00036 -0.00078 0.00280 -0.88550 D21 1.05437 0.00368 0.00478 0.03646 0.04669 1.10106 D22 3.02230 0.01048 0.03956 0.05775 0.09310 3.11540 D23 -0.01763 -0.00444 -0.00837 -0.01915 -0.02635 -0.04398 D24 3.14158 -0.00189 0.00004 -0.01012 -0.00969 3.13189 D25 3.11064 -0.00384 -0.01512 -0.01519 -0.02963 3.08100 D26 -0.01334 -0.00129 -0.00670 -0.00616 -0.01298 -0.02632 D27 0.41397 0.00321 0.01973 -0.00224 0.01098 0.42494 D28 2.41890 0.00093 -0.03668 0.01014 -0.00822 2.41068 D29 -2.08882 0.03134 0.11042 0.14737 0.23632 -1.85250 D30 -2.71387 0.00258 0.02676 -0.00657 0.01432 -2.69955 D31 -0.70894 0.00030 -0.02965 0.00581 -0.00488 -0.71382 D32 1.06653 0.03071 0.11745 0.14304 0.23966 1.30619 D33 -0.00156 0.00025 -0.00096 -0.00034 -0.00188 -0.00344 D34 -3.13372 0.00142 0.00377 0.00510 0.00818 -3.12554 D35 3.12219 -0.00236 -0.00945 -0.00967 -0.01895 3.10325 D36 -0.00997 -0.00119 -0.00472 -0.00424 -0.00889 -0.01885 D37 1.57835 -0.01301 -0.04380 -0.06487 -0.10729 1.47107 D38 -0.78885 0.02148 0.03671 0.10178 0.13699 -0.65186 D39 1.12841 -0.02206 -0.06561 -0.08059 -0.13628 0.99213 D40 -1.21115 0.00000 -0.00347 0.00247 0.00504 -1.20611 D41 3.04259 -0.00047 0.02604 -0.01073 0.01780 3.06039 D42 -1.37624 -0.00205 -0.01142 0.03503 0.02376 -1.35248 D43 2.56739 0.02001 0.05073 0.11810 0.16508 2.73247 D44 0.53794 0.01954 0.08023 0.10489 0.17784 0.71578 D45 0.04978 -0.00971 -0.04508 -0.04559 -0.08942 -0.03964 D46 -2.53651 0.02911 0.02401 0.14649 0.16099 -2.37553 D47 2.02095 0.00933 0.07928 -0.01635 0.06099 2.08194 Item Value Threshold Converged? Maximum Force 0.055979 0.000450 NO RMS Force 0.015869 0.000300 NO Maximum Displacement 0.731262 0.001800 NO RMS Displacement 0.135691 0.001200 NO Predicted change in Energy=-8.793432D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088905 -1.553245 -0.072769 2 6 0 -3.703465 -1.535000 -0.080637 3 6 0 -2.984034 -0.331624 -0.017915 4 6 0 -3.680559 0.869402 0.000955 5 6 0 -5.087198 0.851598 0.038153 6 6 0 -5.791038 -0.339749 0.004275 7 1 0 -5.634123 -2.494814 -0.112735 8 1 0 -3.146278 -2.472333 -0.114433 9 1 0 -5.617054 1.802164 0.061817 10 1 0 -6.880443 -0.343557 0.018472 11 16 0 -0.876492 0.748756 -1.226882 12 8 0 -1.679649 2.091673 -0.646124 13 8 0 -0.998014 0.152042 -2.491380 14 6 0 -2.965536 2.233256 -0.039960 15 1 0 -3.244848 3.138658 -0.618344 16 1 0 -3.060726 2.645852 1.037248 17 6 0 -1.439540 -0.394097 0.052155 18 1 0 -0.901595 -0.015462 0.960907 19 1 0 -1.204708 -1.502112 0.044346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385582 0.000000 3 C 2.434306 1.403435 0.000000 4 C 2.803229 2.405895 1.388512 0.000000 5 C 2.407401 2.761282 2.413805 1.407243 0.000000 6 C 1.404101 2.407030 2.807103 2.432319 1.384141 7 H 1.088766 2.156319 3.422185 3.891952 3.394167 8 H 2.149479 1.090959 2.149017 3.386142 3.852138 9 H 3.399386 3.849517 3.390015 2.150293 1.088523 10 H 2.163626 3.394487 3.896597 3.422109 2.155113 11 S 4.937166 3.810669 2.659052 3.063484 4.397833 12 O 5.023663 4.191463 2.822842 2.432345 3.690177 13 O 5.049067 3.997157 3.208775 3.731272 4.858945 14 C 4.341355 3.840046 2.565042 1.540464 2.533086 15 H 5.070716 4.726790 3.531487 2.392259 3.009300 16 H 4.793545 4.375192 3.159844 2.147992 2.885156 17 C 3.831070 2.538632 1.547345 2.573173 3.854525 18 H 4.578955 3.353250 2.322629 3.070363 4.372932 19 H 3.886298 2.502097 2.130709 3.428673 4.540233 6 7 8 9 10 6 C 0.000000 7 H 2.163936 0.000000 8 H 3.399523 2.487947 0.000000 9 H 2.149738 4.300556 4.940356 0.000000 10 H 1.089504 2.489666 4.300388 2.490411 0.000000 11 S 5.182022 5.864906 4.094494 5.024275 6.228281 12 O 4.820617 6.079328 4.823260 4.011004 5.781028 13 O 5.426162 5.844425 4.141528 5.529670 6.414667 14 C 3.821750 5.429669 4.709647 2.688261 4.687203 15 H 4.355463 6.140056 5.634435 2.806457 5.074338 16 H 4.175578 5.862703 5.246857 2.863231 4.956280 17 C 4.352100 4.694116 2.694396 4.719669 5.441242 18 H 4.992690 5.449469 3.497309 5.132999 6.061555 19 H 4.731502 4.542009 2.176288 5.512471 5.792830 11 12 13 14 15 11 S 0.000000 12 O 1.669062 0.000000 13 O 1.403492 2.762565 0.000000 14 C 2.824293 1.428631 3.769889 0.000000 15 H 3.419220 1.883295 4.180480 1.110088 0.000000 16 H 3.673709 2.246826 4.788015 1.157442 1.737165 17 C 1.805290 2.593125 2.638709 3.039759 4.023564 18 H 2.317560 2.761872 3.457693 3.212214 4.234778 19 H 2.605792 3.690204 3.034609 4.130448 5.112541 16 17 18 19 16 H 0.000000 17 C 3.583286 0.000000 18 H 3.427866 1.121864 0.000000 19 H 4.651479 1.132654 1.772594 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760271 -1.083764 0.177260 2 6 0 1.499462 -1.452270 -0.263650 3 6 0 0.483720 -0.504105 -0.460828 4 6 0 0.736598 0.826992 -0.157182 5 6 0 2.024784 1.206932 0.263002 6 6 0 3.030810 0.270855 0.428887 7 1 0 3.541622 -1.828959 0.317210 8 1 0 1.284389 -2.498224 -0.487068 9 1 0 2.208047 2.256030 0.488147 10 1 0 4.021140 0.571978 0.768873 11 16 0 -2.110046 -0.279905 0.080161 12 8 0 -1.645968 1.313199 -0.099896 13 8 0 -2.170166 -1.031291 1.264050 14 6 0 -0.355744 1.909830 -0.242516 15 1 0 -0.556035 2.741338 0.465138 16 1 0 -0.094372 2.514616 -1.194142 17 6 0 -0.873031 -0.979341 -1.033237 18 1 0 -1.221302 -0.611783 -2.034331 19 1 0 -0.734890 -2.092550 -1.190042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9434172 0.7761744 0.6303262 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 342.3413776552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.008782 -0.001847 0.004505 Ang= 1.15 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) = -0.412410138846E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9988 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 -0.004872071 0.000887369 0.000713454 2 6 0.006817994 -0.008890564 0.002442161 3 6 0.038189946 -0.000094317 0.013290365 4 6 -0.000940250 0.036152595 -0.009705280 5 6 0.002458941 0.010304422 -0.003555323 6 6 -0.004006089 -0.005514697 -0.000701816 7 1 0.000447894 -0.000043433 -0.000501417 8 1 -0.000935289 -0.001103338 -0.000827329 9 1 -0.001561918 0.000496046 0.000660692 10 1 0.000472808 0.000303830 0.000555328 11 16 0.023243815 0.022488168 0.038173741 12 8 0.008572208 0.001137260 0.009766052 13 8 -0.014083446 -0.016560012 -0.039877345 14 6 -0.008953067 -0.016291151 0.013155412 15 1 -0.023505200 -0.010233813 -0.004192260 16 1 0.023412512 -0.011129442 -0.017808264 17 6 -0.036205913 -0.015620503 0.008538186 18 1 -0.016463248 -0.003756580 -0.001182863 19 1 0.007910373 0.017468162 -0.008943491 ------------------------------------------------------------------- Cartesian Forces: Max 0.039877345 RMS 0.014899233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044188246 RMS 0.009235328 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.76D-02 DEPred=-8.79D-02 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 9.47D-01 DXNew= 8.4853D-01 2.8410D+00 Trust test= 9.96D-01 RLast= 9.47D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00941 0.01807 0.01821 0.01871 0.02012 Eigenvalues --- 0.02022 0.02129 0.02157 0.02205 0.02289 Eigenvalues --- 0.02853 0.04740 0.06302 0.06563 0.07166 Eigenvalues --- 0.07596 0.08675 0.09575 0.10692 0.12139 Eigenvalues --- 0.15199 0.15995 0.15998 0.16000 0.16017 Eigenvalues --- 0.21572 0.21971 0.22026 0.22752 0.23794 Eigenvalues --- 0.24226 0.24644 0.33644 0.33660 0.33676 Eigenvalues --- 0.33685 0.34495 0.37137 0.37230 0.37230 Eigenvalues --- 0.37718 0.39519 0.39770 0.40077 0.41292 Eigenvalues --- 0.42130 0.42741 0.46868 0.48394 0.49502 Eigenvalues --- 0.52044 RFO step: Lambda=-3.39737210D-02 EMin= 9.41052957D-03 Quartic linear search produced a step of 0.27332. Iteration 1 RMS(Cart)= 0.07875810 RMS(Int)= 0.00893798 Iteration 2 RMS(Cart)= 0.00863839 RMS(Int)= 0.00356561 Iteration 3 RMS(Cart)= 0.00010187 RMS(Int)= 0.00356466 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00356466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61837 0.00629 0.00217 0.01367 0.01585 2.63422 R2 2.65337 0.00308 0.00077 0.00480 0.00565 2.65902 R3 2.05747 -0.00017 -0.00228 0.00002 -0.00226 2.05521 R4 2.65211 0.00588 -0.01418 0.02794 0.01369 2.66580 R5 2.06161 0.00050 -0.00241 0.00268 0.00026 2.06188 R6 2.62391 0.00834 -0.02258 0.03824 0.01504 2.63895 R7 2.92406 -0.03217 -0.00247 -0.06673 -0.07015 2.85391 R8 2.65930 0.00058 -0.02062 0.02130 0.00069 2.65999 R9 2.91106 -0.03089 -0.00827 -0.05395 -0.06206 2.84900 R10 2.61565 0.00740 0.00244 0.01567 0.01820 2.63385 R11 2.05701 0.00121 -0.00324 0.00551 0.00227 2.05928 R12 2.05886 -0.00047 -0.00228 -0.00081 -0.00309 2.05577 R13 3.15407 -0.00456 -0.01061 -0.00939 -0.02019 3.13388 R14 2.65222 0.04419 -0.05770 0.13962 0.08192 2.73414 R15 3.41150 0.00628 0.03519 0.01485 0.05138 3.46288 R16 2.69972 0.00009 -0.05408 0.03078 -0.02348 2.67624 R17 2.09776 -0.00025 0.00626 -0.00069 0.00557 2.10333 R18 2.18725 -0.02247 0.00247 -0.05363 -0.05115 2.13610 R19 2.12002 -0.01012 0.00348 -0.02457 -0.02109 2.09892 R20 2.14040 -0.01539 0.00204 -0.03660 -0.03456 2.10585 A1 2.08167 0.00246 -0.00318 0.01238 0.00907 2.09074 A2 2.10819 -0.00167 -0.00025 -0.00695 -0.00714 2.10104 A3 2.09325 -0.00079 0.00341 -0.00538 -0.00190 2.09135 A4 2.12187 -0.00412 -0.00333 -0.01272 -0.01634 2.10554 A5 2.09387 0.00060 0.00118 -0.00280 -0.00146 2.09240 A6 2.06721 0.00351 0.00210 0.01559 0.01781 2.08503 A7 2.07731 0.00058 0.00452 -0.00023 0.00474 2.08205 A8 2.07040 -0.00055 -0.01095 0.01069 0.00104 2.07144 A9 2.13532 -0.00004 0.00640 -0.01043 -0.00578 2.12954 A10 2.08384 0.00264 0.00732 0.00201 0.00931 2.09315 A11 2.13247 -0.00242 0.00516 -0.01214 -0.00792 2.12456 A12 2.06674 -0.00023 -0.01249 0.00993 -0.00170 2.06504 A13 2.11592 -0.00331 -0.00278 -0.01023 -0.01318 2.10274 A14 2.06699 0.00284 0.00000 0.01526 0.01532 2.08231 A15 2.09976 0.00045 0.00268 -0.00491 -0.00215 2.09761 A16 2.08396 0.00162 -0.00295 0.00846 0.00543 2.08939 A17 2.09175 -0.00047 0.00303 -0.00372 -0.00067 2.09108 A18 2.10731 -0.00115 -0.00011 -0.00472 -0.00480 2.10251 A19 2.23181 -0.00257 -0.01129 -0.03918 -0.05742 2.17438 A20 1.68379 -0.00308 -0.01089 0.00291 -0.01146 1.67233 A21 1.92002 -0.00562 -0.02937 -0.01879 -0.05182 1.86820 A22 2.29228 -0.00541 0.04171 -0.03352 0.00687 2.29915 A23 1.91911 0.01093 -0.01278 0.05200 0.03973 1.95884 A24 2.23846 -0.02785 -0.07814 -0.13695 -0.20912 2.02934 A25 1.82628 0.00877 0.08658 0.03242 0.12859 1.95487 A26 1.65714 0.01298 0.04800 0.09352 0.14853 1.80566 A27 2.09929 -0.02107 -0.09284 -0.12664 -0.21776 1.88154 A28 1.74515 0.00924 0.00169 0.04975 0.07480 1.81995 A29 1.82727 0.00849 -0.00255 0.04615 0.04264 1.86991 A30 2.09634 -0.01225 -0.04652 -0.06829 -0.11326 1.98308 A31 1.81948 0.00596 0.05103 0.04190 0.09897 1.91846 A32 1.78308 0.00385 0.03044 0.03111 0.06484 1.84792 A33 2.15285 -0.01212 -0.04371 -0.08102 -0.12592 2.02693 A34 1.80939 0.00294 -0.00572 0.01132 0.01062 1.82001 D1 -0.00378 -0.00005 -0.00082 0.00184 0.00114 -0.00264 D2 3.11433 -0.00086 -0.00431 0.00555 0.00196 3.11629 D3 -3.13175 0.00037 0.00139 -0.00193 -0.00082 -3.13257 D4 -0.01364 -0.00043 -0.00209 0.00178 0.00000 -0.01364 D5 0.02712 0.00107 0.00440 0.00371 0.00764 0.03476 D6 -3.13380 0.00061 0.00166 0.00445 0.00584 -3.12796 D7 -3.12798 0.00065 0.00220 0.00743 0.00954 -3.11844 D8 -0.00571 0.00018 -0.00055 0.00817 0.00774 0.00203 D9 -0.04343 -0.00176 -0.00682 -0.00653 -0.01264 -0.05608 D10 3.08019 -0.00259 -0.00977 -0.00471 -0.01298 3.06721 D11 3.12130 -0.00093 -0.00338 -0.00996 -0.01321 3.10808 D12 -0.03826 -0.00176 -0.00633 -0.00814 -0.01355 -0.05182 D13 0.06627 0.00277 0.01079 0.00620 0.01614 0.08241 D14 -3.05806 0.00352 0.01187 0.02011 0.03103 -3.02703 D15 -3.05665 0.00364 0.01393 0.00407 0.01641 -3.04024 D16 0.10220 0.00439 0.01501 0.01799 0.03130 0.13350 D17 2.27469 0.00148 0.00383 0.01010 0.01482 2.28951 D18 -2.02194 0.00611 0.01583 0.04736 0.06286 -1.95908 D19 -0.00760 0.00761 0.02851 0.05582 0.08028 0.07268 D20 -0.88550 0.00063 0.00077 0.01210 0.01458 -0.87091 D21 1.10106 0.00526 0.01276 0.04937 0.06262 1.16368 D22 3.11540 0.00675 0.02545 0.05782 0.08004 -3.08774 D23 -0.04398 -0.00171 -0.00720 -0.00076 -0.00708 -0.05105 D24 3.13189 -0.00091 -0.00265 -0.00439 -0.00675 3.12514 D25 3.08100 -0.00246 -0.00810 -0.01437 -0.02153 3.05948 D26 -0.02632 -0.00166 -0.00355 -0.01800 -0.02120 -0.04752 D27 0.42494 -0.00242 0.00300 -0.02559 -0.02392 0.40102 D28 2.41068 0.00718 -0.00225 0.06355 0.06425 2.47493 D29 -1.85250 0.01059 0.06459 0.07583 0.13414 -1.71836 D30 -2.69955 -0.00171 0.00391 -0.01174 -0.00937 -2.70892 D31 -0.71382 0.00789 -0.00133 0.07740 0.07880 -0.63501 D32 1.30619 0.01131 0.06550 0.08969 0.14869 1.45489 D33 -0.00344 -0.00018 -0.00051 -0.00401 -0.00468 -0.00812 D34 -3.12554 0.00029 0.00224 -0.00478 -0.00292 -3.12845 D35 3.10325 -0.00095 -0.00518 0.00007 -0.00468 3.09857 D36 -0.01885 -0.00049 -0.00243 -0.00069 -0.00291 -0.02176 D37 1.47107 -0.00037 -0.02932 -0.00283 -0.03103 1.44004 D38 -0.65186 0.01214 0.03744 0.04474 0.07881 -0.57305 D39 0.99213 -0.00534 -0.03725 -0.01810 -0.05166 0.94047 D40 -1.20611 0.00279 0.00138 0.02307 0.02464 -1.18147 D41 3.06039 0.00242 0.00487 0.02709 0.03136 3.09175 D42 -1.35248 0.00250 0.00649 0.03607 0.04322 -1.30925 D43 2.73247 0.01063 0.04512 0.07724 0.11952 2.85199 D44 0.71578 0.01026 0.04861 0.08126 0.12624 0.84202 D45 -0.03964 -0.00355 -0.02444 -0.00413 -0.02750 -0.06714 D46 -2.37553 0.01609 0.04400 0.07586 0.10714 -2.26838 D47 2.08194 0.00212 0.01667 -0.01093 0.01180 2.09375 Item Value Threshold Converged? Maximum Force 0.044188 0.000450 NO RMS Force 0.009235 0.000300 NO Maximum Displacement 0.424416 0.001800 NO RMS Displacement 0.080944 0.001200 NO Predicted change in Energy=-2.645601D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090043 -1.544199 -0.080095 2 6 0 -3.696126 -1.544277 -0.092054 3 6 0 -2.976450 -0.333542 -0.013297 4 6 0 -3.674260 0.875875 0.009092 5 6 0 -5.081158 0.874205 0.053715 6 6 0 -5.788270 -0.326239 0.014562 7 1 0 -5.640600 -2.480649 -0.132571 8 1 0 -3.152919 -2.489251 -0.141508 9 1 0 -5.614934 1.823685 0.086488 10 1 0 -6.875913 -0.326689 0.036760 11 16 0 -0.816685 0.783543 -1.178311 12 8 0 -1.678296 2.095111 -0.641993 13 8 0 -0.986898 0.163310 -2.474341 14 6 0 -2.962323 2.203295 -0.054450 15 1 0 -3.456215 2.998956 -0.655985 16 1 0 -2.836134 2.665674 0.969282 17 6 0 -1.469500 -0.390004 0.068524 18 1 0 -1.063859 -0.051968 1.045687 19 1 0 -1.123622 -1.445428 -0.022355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393969 0.000000 3 C 2.436684 1.410679 0.000000 4 C 2.805202 2.422364 1.396471 0.000000 5 C 2.422119 2.790809 2.427538 1.407607 0.000000 6 C 1.407092 2.423231 2.811967 2.431902 1.393774 7 H 1.087568 2.158567 3.423739 3.892662 3.406277 8 H 2.156234 1.091098 2.166716 3.408600 3.881888 9 H 3.412609 3.880318 3.409572 2.161145 1.089726 10 H 2.164559 3.407368 3.899790 3.420162 2.159532 11 S 4.988593 3.858741 2.696243 3.095834 4.439802 12 O 5.019993 4.197525 2.824680 2.427822 3.681588 13 O 5.048149 3.991374 3.203423 3.727882 4.864094 14 C 4.309474 3.818924 2.537211 1.507626 2.503526 15 H 4.862232 4.584381 3.427648 2.235474 2.767433 16 H 4.889205 4.426026 3.159185 2.197226 3.014591 17 C 3.802971 2.513164 1.510225 2.543019 3.826554 18 H 4.438952 3.232688 2.204254 2.957974 4.240341 19 H 3.968071 2.575346 2.160866 3.448940 4.587873 6 7 8 9 10 6 C 0.000000 7 H 2.164471 0.000000 8 H 3.412924 2.487712 0.000000 9 H 2.158099 4.309981 4.971410 0.000000 10 H 1.087869 2.488817 4.309191 2.493321 0.000000 11 S 5.231751 5.917658 4.152606 5.069991 6.278794 12 O 4.815173 6.074285 4.841629 4.012664 5.774170 13 O 5.430237 5.842204 4.143651 5.543772 6.420765 14 C 3.793321 5.396166 4.697223 2.683340 4.661043 15 H 4.116435 5.922126 5.520607 2.567605 4.820181 16 H 4.310237 5.963535 5.282751 3.034798 5.113086 17 C 4.319578 4.670044 2.699047 4.699507 5.406877 18 H 4.843397 5.313505 3.422565 5.015019 5.905368 19 H 4.797175 4.635399 2.285128 5.556152 5.860368 11 12 13 14 15 11 S 0.000000 12 O 1.658379 0.000000 13 O 1.446843 2.750888 0.000000 14 C 2.807583 1.416205 3.730914 0.000000 15 H 3.485399 1.994525 4.176702 1.113036 0.000000 16 H 3.497535 2.064544 4.641125 1.130374 1.771178 17 C 1.832478 2.593111 2.646738 2.994803 3.994622 18 H 2.388586 2.799240 3.527445 3.146534 4.234052 19 H 2.529576 3.636898 2.935808 4.085956 5.059153 16 17 18 19 16 H 0.000000 17 C 3.466442 0.000000 18 H 3.245362 1.110703 0.000000 19 H 4.562587 1.114366 1.756707 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767761 -1.080297 0.184339 2 6 0 1.501003 -1.471910 -0.245907 3 6 0 0.485317 -0.515555 -0.455147 4 6 0 0.739214 0.826027 -0.162187 5 6 0 2.027369 1.225186 0.241157 6 6 0 3.039394 0.281798 0.409768 7 1 0 3.550182 -1.820256 0.336273 8 1 0 1.295578 -2.525035 -0.443954 9 1 0 2.218178 2.277088 0.452334 10 1 0 4.031554 0.589076 0.733277 11 16 0 -2.151409 -0.262220 0.048064 12 8 0 -1.638772 1.309307 -0.085083 13 8 0 -2.159819 -1.021757 1.279481 14 6 0 -0.346117 1.870531 -0.225468 15 1 0 -0.318729 2.657762 0.560895 16 1 0 -0.323221 2.446772 -1.197666 17 6 0 -0.839902 -0.976034 -1.014195 18 1 0 -1.043676 -0.603313 -2.040458 19 1 0 -0.842830 -2.085449 -1.119074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9632473 0.7710715 0.6279196 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 342.5531474689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002166 -0.000095 0.000548 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) = -0.691995483122E-01 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 0.9980 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 0.000773191 0.004773207 0.001052306 2 6 -0.000935098 -0.000257842 0.002712566 3 6 0.015177868 -0.009062510 0.005318500 4 6 -0.003873324 0.013083836 -0.001082644 5 6 -0.000074464 -0.001195266 -0.003595514 6 6 0.003080780 -0.001921130 -0.000854340 7 1 0.000064616 -0.000294264 -0.000377442 8 1 -0.000824125 0.000852603 -0.000665674 9 1 -0.000446908 -0.000702095 0.000688382 10 1 0.000136913 0.000230683 0.000481394 11 16 0.006469749 -0.001568463 0.010026483 12 8 0.012205546 0.008587183 -0.005376528 13 8 -0.007249357 0.001298735 -0.004219877 14 6 -0.005491219 -0.003270159 0.008607883 15 1 -0.004307183 -0.006316510 -0.001511450 16 1 0.004241557 -0.008018679 -0.007756316 17 6 -0.015512514 -0.003437991 0.002428164 18 1 -0.005522937 -0.000718525 -0.000958309 19 1 0.002086909 0.007937186 -0.004917584 ------------------------------------------------------------------- Cartesian Forces: Max 0.015512514 RMS 0.005558670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014914903 RMS 0.003506741 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.80D-02 DEPred=-2.65D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 1.4270D+00 1.7650D+00 Trust test= 1.06D+00 RLast= 5.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00925 0.01808 0.01822 0.01862 0.02013 Eigenvalues --- 0.02018 0.02126 0.02156 0.02201 0.02289 Eigenvalues --- 0.02821 0.04921 0.06159 0.06695 0.07493 Eigenvalues --- 0.07810 0.09343 0.09946 0.11407 0.12390 Eigenvalues --- 0.14764 0.15996 0.15997 0.15999 0.16013 Eigenvalues --- 0.21544 0.21998 0.22513 0.22744 0.23860 Eigenvalues --- 0.24289 0.24679 0.33648 0.33663 0.33676 Eigenvalues --- 0.33685 0.34566 0.37032 0.37185 0.37230 Eigenvalues --- 0.37288 0.39194 0.39637 0.40139 0.41441 Eigenvalues --- 0.41910 0.42964 0.43984 0.48426 0.48859 Eigenvalues --- 0.52614 RFO step: Lambda=-5.16737805D-03 EMin= 9.24725622D-03 Quartic linear search produced a step of 0.36176. Iteration 1 RMS(Cart)= 0.04521504 RMS(Int)= 0.00210935 Iteration 2 RMS(Cart)= 0.00196043 RMS(Int)= 0.00109864 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00109864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 -0.00236 0.00573 -0.01035 -0.00458 2.62964 R2 2.65902 -0.00366 0.00204 -0.01437 -0.01222 2.64680 R3 2.05521 0.00024 -0.00082 0.00114 0.00032 2.05552 R4 2.66580 -0.00193 0.00495 -0.00876 -0.00387 2.66193 R5 2.06188 -0.00112 0.00009 -0.00475 -0.00465 2.05722 R6 2.63895 0.00279 0.00544 0.00779 0.01283 2.65178 R7 2.85391 -0.01491 -0.02538 -0.02606 -0.05189 2.80202 R8 2.65999 -0.00126 0.00025 -0.00194 -0.00173 2.65826 R9 2.84900 -0.00803 -0.02245 -0.00005 -0.02245 2.82655 R10 2.63385 -0.00227 0.00658 -0.01025 -0.00359 2.63026 R11 2.05928 -0.00037 0.00082 -0.00235 -0.00153 2.05775 R12 2.05577 -0.00013 -0.00112 -0.00005 -0.00117 2.05461 R13 3.13388 -0.00295 -0.00730 -0.01023 -0.01768 3.11620 R14 2.73414 0.00408 0.02964 -0.01614 0.01350 2.74763 R15 3.46288 0.00060 0.01859 -0.00351 0.01590 3.47878 R16 2.67624 0.00663 -0.00850 0.03779 0.02912 2.70536 R17 2.10333 -0.00179 0.00202 -0.00625 -0.00424 2.09910 R18 2.13610 -0.00983 -0.01850 -0.01680 -0.03531 2.10079 R19 2.09892 -0.00308 -0.00763 -0.00276 -0.01039 2.08854 R20 2.10585 -0.00647 -0.01250 -0.01053 -0.02303 2.08281 A1 2.09074 0.00140 0.00328 0.00272 0.00598 2.09672 A2 2.10104 -0.00093 -0.00258 -0.00216 -0.00479 2.09626 A3 2.09135 -0.00047 -0.00069 -0.00041 -0.00115 2.09020 A4 2.10554 -0.00071 -0.00591 0.00098 -0.00514 2.10039 A5 2.09240 0.00004 -0.00053 -0.00021 -0.00073 2.09167 A6 2.08503 0.00068 0.00644 -0.00037 0.00609 2.09112 A7 2.08205 -0.00042 0.00172 0.00017 0.00209 2.08414 A8 2.07144 0.00171 0.00038 0.01298 0.01406 2.08550 A9 2.12954 -0.00128 -0.00209 -0.01274 -0.01602 2.11352 A10 2.09315 -0.00051 0.00337 -0.00683 -0.00347 2.08968 A11 2.12456 -0.00124 -0.00286 0.00011 -0.00342 2.12113 A12 2.06504 0.00172 -0.00062 0.00659 0.00659 2.07163 A13 2.10274 -0.00062 -0.00477 0.00287 -0.00211 2.10063 A14 2.08231 0.00108 0.00554 0.00329 0.00878 2.09109 A15 2.09761 -0.00046 -0.00078 -0.00534 -0.00617 2.09144 A16 2.08939 0.00081 0.00197 0.00163 0.00363 2.09302 A17 2.09108 -0.00014 -0.00024 0.00068 0.00040 2.09148 A18 2.10251 -0.00067 -0.00174 -0.00212 -0.00389 2.09862 A19 2.17438 -0.00418 -0.02077 -0.04995 -0.07273 2.10166 A20 1.67233 0.00366 -0.00415 0.02355 0.01906 1.69139 A21 1.86820 -0.00304 -0.01875 -0.00973 -0.02967 1.83853 A22 2.29915 -0.01163 0.00249 -0.06426 -0.06270 2.23645 A23 1.95884 0.00892 0.01437 0.03666 0.05175 2.01058 A24 2.02934 -0.00860 -0.07565 -0.01592 -0.09025 1.93909 A25 1.95487 -0.00152 0.04652 -0.02788 0.02097 1.97584 A26 1.80566 0.00107 0.05373 -0.02292 0.03491 1.84057 A27 1.88154 -0.00586 -0.07878 0.00022 -0.07803 1.80351 A28 1.81995 0.00581 0.02706 0.03064 0.06274 1.88269 A29 1.86991 0.00460 0.01542 0.01901 0.03409 1.90400 A30 1.98308 -0.00232 -0.04097 -0.00215 -0.04332 1.93976 A31 1.91846 0.00023 0.03580 0.00206 0.04023 1.95868 A32 1.84792 -0.00012 0.02346 0.00566 0.03099 1.87891 A33 2.02693 -0.00514 -0.04555 -0.04201 -0.08797 1.93897 A34 1.82001 0.00231 0.00384 0.01605 0.02156 1.84156 D1 -0.00264 0.00034 0.00041 0.00699 0.00751 0.00486 D2 3.11629 0.00043 0.00071 0.02734 0.02841 -3.13849 D3 -3.13257 0.00008 -0.00030 -0.00833 -0.00874 -3.14130 D4 -0.01364 0.00017 0.00000 0.01201 0.01217 -0.00147 D5 0.03476 0.00023 0.00276 -0.00736 -0.00486 0.02989 D6 -3.12796 0.00015 0.00211 0.00244 0.00437 -3.12359 D7 -3.11844 0.00049 0.00345 0.00786 0.01130 -3.10714 D8 0.00203 0.00041 0.00280 0.01766 0.02053 0.02256 D9 -0.05608 -0.00067 -0.00457 0.00883 0.00462 -0.05146 D10 3.06721 0.00015 -0.00470 0.03301 0.02916 3.09637 D11 3.10808 -0.00074 -0.00478 -0.01143 -0.01619 3.09189 D12 -0.05182 0.00008 -0.00490 0.01275 0.00835 -0.04347 D13 0.08241 0.00049 0.00584 -0.02444 -0.01916 0.06325 D14 -3.02703 0.00141 0.01122 -0.01983 -0.00939 -3.03642 D15 -3.04024 -0.00039 0.00594 -0.04974 -0.04444 -3.08468 D16 0.13350 0.00053 0.01132 -0.04513 -0.03466 0.09884 D17 2.28951 0.00118 0.00536 0.01201 0.01751 2.30701 D18 -1.95908 0.00268 0.02274 0.02997 0.05197 -1.90711 D19 0.07268 0.00430 0.02904 0.05018 0.07778 0.15046 D20 -0.87091 0.00203 0.00528 0.03703 0.04267 -0.82824 D21 1.16368 0.00354 0.02265 0.05499 0.07714 1.24082 D22 -3.08774 0.00515 0.02896 0.07520 0.10294 -2.98480 D23 -0.05105 0.00004 -0.00256 0.02408 0.02195 -0.02910 D24 3.12514 -0.00020 -0.00244 -0.00308 -0.00550 3.11963 D25 3.05948 -0.00091 -0.00779 0.01952 0.01227 3.07175 D26 -0.04752 -0.00114 -0.00767 -0.00764 -0.01518 -0.06270 D27 0.40102 -0.00077 -0.00865 0.01853 0.01007 0.41110 D28 2.47493 0.00134 0.02324 0.00502 0.02743 2.50236 D29 -1.71836 0.00150 0.04853 0.01196 0.05909 -1.65927 D30 -2.70892 0.00017 -0.00339 0.02330 0.01993 -2.68899 D31 -0.63501 0.00229 0.02851 0.00979 0.03729 -0.59773 D32 1.45489 0.00244 0.05379 0.01674 0.06894 1.52383 D33 -0.00812 -0.00035 -0.00169 -0.00782 -0.00960 -0.01772 D34 -3.12845 -0.00028 -0.00105 -0.01772 -0.01893 3.13581 D35 3.09857 -0.00009 -0.00169 0.01975 0.01816 3.11672 D36 -0.02176 -0.00001 -0.00105 0.00985 0.00883 -0.01293 D37 1.44004 0.00123 -0.01122 -0.03647 -0.04716 1.39288 D38 -0.57305 0.00402 0.02851 -0.02106 0.00517 -0.56788 D39 0.94047 0.00109 -0.01869 0.02245 0.00474 0.94521 D40 -1.18147 0.00146 0.00891 0.01197 0.01994 -1.16153 D41 3.09175 0.00147 0.01134 0.01113 0.02167 3.11342 D42 -1.30925 0.00515 0.01564 0.07047 0.08679 -1.22247 D43 2.85199 0.00552 0.04324 0.06000 0.10199 2.95398 D44 0.84202 0.00553 0.04567 0.05916 0.10372 0.94575 D45 -0.06714 -0.00062 -0.00995 0.01979 0.01082 -0.05631 D46 -2.26838 0.00395 0.03876 0.03323 0.06736 -2.20103 D47 2.09375 -0.00080 0.00427 0.00885 0.01401 2.10776 Item Value Threshold Converged? Maximum Force 0.014915 0.000450 NO RMS Force 0.003507 0.000300 NO Maximum Displacement 0.199173 0.001800 NO RMS Displacement 0.045833 0.001200 NO Predicted change in Energy=-5.354184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.086074 -1.538247 -0.062180 2 6 0 -3.694608 -1.552717 -0.058086 3 6 0 -2.970603 -0.346324 0.010275 4 6 0 -3.663353 0.874018 0.011459 5 6 0 -5.070003 0.877658 0.021801 6 6 0 -5.776759 -0.321148 -0.004102 7 1 0 -5.641283 -2.472134 -0.114806 8 1 0 -3.162548 -2.501250 -0.106307 9 1 0 -5.608747 1.823715 0.043476 10 1 0 -6.863917 -0.316295 0.009379 11 16 0 -0.803856 0.804884 -1.152884 12 8 0 -1.632002 2.129958 -0.625982 13 8 0 -1.092295 0.226425 -2.455289 14 6 0 -2.942220 2.182931 -0.051486 15 1 0 -3.504228 2.920134 -0.663486 16 1 0 -2.765429 2.634241 0.948974 17 6 0 -1.489651 -0.386284 0.071730 18 1 0 -1.123970 -0.087504 1.070974 19 1 0 -1.092658 -1.400657 -0.096310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391548 0.000000 3 C 2.429228 1.408631 0.000000 4 C 2.801532 2.427933 1.403260 0.000000 5 C 2.417418 2.793710 2.430174 1.406693 0.000000 6 C 1.400624 2.419716 2.806305 2.427992 1.391872 7 H 1.087736 2.153622 3.415735 3.889072 3.400901 8 H 2.151575 1.088636 2.166596 3.414251 3.882244 9 H 3.403989 3.882594 3.416135 2.165065 1.088916 10 H 2.158474 3.402618 3.893429 3.414741 2.154949 11 S 5.001729 3.887585 2.715329 3.088236 4.425516 12 O 5.069933 4.258984 2.885940 2.471862 3.715875 13 O 4.979088 3.960299 3.151998 3.621404 4.730987 14 C 4.294577 3.810669 2.530169 1.495744 2.497313 15 H 4.768749 4.517649 3.377641 2.160431 2.663265 16 H 4.880316 4.405470 3.131616 2.187141 3.042417 17 C 3.778785 2.497850 1.482765 2.513359 3.797231 18 H 4.368863 3.166987 2.145256 2.914714 4.195650 19 H 3.995932 2.606670 2.156306 3.434274 4.585188 6 7 8 9 10 6 C 0.000000 7 H 2.158089 0.000000 8 H 3.405494 2.478921 0.000000 9 H 2.151959 4.298887 4.971081 0.000000 10 H 1.087252 2.481510 4.299714 2.481180 0.000000 11 S 5.226606 5.934404 4.193957 5.055321 6.271542 12 O 4.855271 6.124939 4.905173 4.044312 5.810402 13 O 5.315294 5.783889 4.152574 5.403101 6.299266 14 C 3.782495 5.381318 4.689681 2.692289 4.650757 15 H 4.013114 5.826200 5.460641 2.476072 4.713250 16 H 4.325597 5.956276 5.257812 3.092142 5.136741 17 C 4.288273 4.649905 2.702474 4.674596 5.375083 18 H 4.781089 5.243915 3.371640 4.982141 5.841773 19 H 4.807769 4.673157 2.344323 5.550782 5.873197 11 12 13 14 15 11 S 0.000000 12 O 1.649022 0.000000 13 O 1.453985 2.694641 0.000000 14 C 2.772128 1.431615 3.609489 0.000000 15 H 3.464939 2.032490 4.035350 1.110794 0.000000 16 H 3.407656 2.004855 4.492879 1.111691 1.796548 17 C 1.840890 2.615060 2.630424 2.953982 3.940998 18 H 2.417514 2.838114 3.540351 3.117824 4.209497 19 H 2.462553 3.610635 2.865690 4.032988 4.980622 16 17 18 19 16 H 0.000000 17 C 3.394221 0.000000 18 H 3.180749 1.105205 0.000000 19 H 4.491234 1.102177 1.757243 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.790799 -1.023126 0.176159 2 6 0 1.541620 -1.457962 -0.256131 3 6 0 0.499913 -0.533421 -0.466635 4 6 0 0.713389 0.822972 -0.177215 5 6 0 1.983805 1.254567 0.245343 6 6 0 3.018822 0.338762 0.410716 7 1 0 3.592539 -1.740372 0.337219 8 1 0 1.368724 -2.517925 -0.434211 9 1 0 2.156419 2.309955 0.450525 10 1 0 4.001479 0.675128 0.732217 11 16 0 -2.156151 -0.296562 0.045450 12 8 0 -1.714340 1.283943 -0.116037 13 8 0 -2.051444 -0.962216 1.333865 14 6 0 -0.395668 1.823519 -0.255630 15 1 0 -0.302207 2.587717 0.545075 16 1 0 -0.438057 2.354962 -1.231144 17 6 0 -0.805942 -1.010090 -0.982504 18 1 0 -0.967583 -0.679372 -2.024606 19 1 0 -0.867047 -2.110240 -1.009514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9860460 0.7733626 0.6345925 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 343.3894142650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.010262 -0.002416 -0.009338 Ang= 1.61 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) = -0.749591463670E-01 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 0.9978 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 -0.000507124 -0.000682600 -0.000216569 2 6 0.000400646 0.000133006 0.001433821 3 6 -0.000894340 -0.004314549 -0.000174200 4 6 -0.001000446 0.000003946 -0.000937132 5 6 0.001499380 0.000724604 -0.000443386 6 6 -0.000973201 0.000060989 0.000191372 7 1 -0.000316092 -0.000828800 0.000107434 8 1 0.000202670 -0.000018986 0.000085543 9 1 -0.000084623 0.000195798 -0.000151155 10 1 -0.000710646 0.000211555 -0.000046864 11 16 0.003306359 -0.006324678 0.003985756 12 8 -0.000291129 0.006560614 -0.003213600 13 8 -0.003634528 0.003001249 -0.002134282 14 6 -0.000097390 0.001474488 0.001489351 15 1 0.001821163 0.000175683 -0.001658238 16 1 -0.000736977 -0.002387924 0.000617552 17 6 0.000818017 0.001680037 0.002155897 18 1 -0.000112641 0.000463035 0.001013717 19 1 0.001310902 -0.000127468 -0.002105018 ------------------------------------------------------------------- Cartesian Forces: Max 0.006560614 RMS 0.001917075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004370139 RMS 0.001284719 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.76D-03 DEPred=-5.35D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 2.4000D+00 1.1142D+00 Trust test= 1.08D+00 RLast= 3.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00947 0.01697 0.01822 0.01837 0.02013 Eigenvalues --- 0.02029 0.02123 0.02155 0.02200 0.02289 Eigenvalues --- 0.02785 0.04863 0.05528 0.06857 0.07482 Eigenvalues --- 0.07840 0.10101 0.10281 0.11754 0.12606 Eigenvalues --- 0.14775 0.15996 0.15999 0.16001 0.16025 Eigenvalues --- 0.21201 0.21986 0.22000 0.22741 0.23864 Eigenvalues --- 0.24303 0.24857 0.33645 0.33667 0.33679 Eigenvalues --- 0.33688 0.34719 0.37099 0.37149 0.37236 Eigenvalues --- 0.37577 0.39557 0.39720 0.40240 0.41529 Eigenvalues --- 0.42214 0.42977 0.44543 0.48447 0.48926 Eigenvalues --- 0.53577 RFO step: Lambda=-1.67408894D-03 EMin= 9.47174834D-03 Quartic linear search produced a step of 0.19591. Iteration 1 RMS(Cart)= 0.04040254 RMS(Int)= 0.00101914 Iteration 2 RMS(Cart)= 0.00107613 RMS(Int)= 0.00013391 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00013391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62964 0.00147 -0.00090 0.00371 0.00283 2.63248 R2 2.64680 0.00144 -0.00239 0.00512 0.00278 2.64957 R3 2.05552 0.00087 0.00006 0.00319 0.00326 2.05878 R4 2.66193 0.00047 -0.00076 0.00179 0.00100 2.66292 R5 2.05722 0.00011 -0.00091 0.00080 -0.00011 2.05712 R6 2.65178 0.00175 0.00251 0.00599 0.00830 2.66008 R7 2.80202 0.00170 -0.01017 0.00360 -0.00665 2.79537 R8 2.65826 -0.00038 -0.00034 -0.00111 -0.00146 2.65680 R9 2.82655 0.00223 -0.00440 0.00574 0.00127 2.82782 R10 2.63026 0.00140 -0.00070 0.00358 0.00291 2.63317 R11 2.05775 0.00021 -0.00030 0.00102 0.00072 2.05847 R12 2.05461 0.00071 -0.00023 0.00270 0.00247 2.05708 R13 3.11620 0.00239 -0.00346 0.00656 0.00321 3.11941 R14 2.74763 0.00144 0.00264 0.00878 0.01143 2.75906 R15 3.47878 0.00007 0.00311 -0.00365 -0.00043 3.47835 R16 2.70536 0.00018 0.00571 -0.00054 0.00521 2.71057 R17 2.09910 0.00011 -0.00083 -0.00011 -0.00094 2.09816 R18 2.10079 -0.00053 -0.00692 -0.00200 -0.00892 2.09187 R19 2.08854 0.00100 -0.00204 0.00255 0.00051 2.08905 R20 2.08281 0.00091 -0.00451 0.00257 -0.00195 2.08087 A1 2.09672 -0.00040 0.00117 -0.00170 -0.00054 2.09618 A2 2.09626 0.00005 -0.00094 -0.00018 -0.00112 2.09514 A3 2.09020 0.00035 -0.00022 0.00188 0.00165 2.09185 A4 2.10039 0.00025 -0.00101 0.00123 0.00012 2.10051 A5 2.09167 0.00005 -0.00014 0.00086 0.00074 2.09242 A6 2.09112 -0.00030 0.00119 -0.00209 -0.00087 2.09024 A7 2.08414 0.00002 0.00041 0.00086 0.00131 2.08545 A8 2.08550 0.00121 0.00275 0.00685 0.00988 2.09539 A9 2.11352 -0.00123 -0.00314 -0.00774 -0.01131 2.10221 A10 2.08968 -0.00019 -0.00068 -0.00177 -0.00247 2.08721 A11 2.12113 0.00099 -0.00067 0.00722 0.00604 2.12718 A12 2.07163 -0.00080 0.00129 -0.00442 -0.00292 2.06870 A13 2.10063 0.00058 -0.00041 0.00297 0.00245 2.10309 A14 2.09109 -0.00031 0.00172 -0.00216 -0.00044 2.09065 A15 2.09144 -0.00027 -0.00121 -0.00078 -0.00199 2.08945 A16 2.09302 -0.00025 0.00071 -0.00069 0.00002 2.09305 A17 2.09148 0.00033 0.00008 0.00180 0.00186 2.09335 A18 2.09862 -0.00009 -0.00076 -0.00108 -0.00185 2.09677 A19 2.10166 -0.00402 -0.01425 -0.03932 -0.05359 2.04807 A20 1.69139 0.00315 0.00373 0.01186 0.01541 1.70680 A21 1.83853 0.00164 -0.00581 0.01239 0.00662 1.84515 A22 2.23645 -0.00437 -0.01228 -0.02883 -0.04131 2.19514 A23 2.01058 0.00193 0.01014 0.00530 0.01526 2.02584 A24 1.93909 0.00128 -0.01768 0.01728 -0.00026 1.93883 A25 1.97584 -0.00283 0.00411 -0.02702 -0.02258 1.95326 A26 1.84057 -0.00263 0.00684 -0.02715 -0.01983 1.82074 A27 1.80351 0.00086 -0.01529 0.01427 -0.00091 1.80260 A28 1.88269 0.00137 0.01229 0.01778 0.03026 1.91295 A29 1.90400 -0.00073 0.00668 -0.00499 0.00136 1.90536 A30 1.93976 0.00163 -0.00849 0.01165 0.00314 1.94291 A31 1.95868 -0.00042 0.00788 -0.00260 0.00534 1.96403 A32 1.87891 -0.00054 0.00607 0.00064 0.00684 1.88576 A33 1.93897 -0.00038 -0.01723 -0.01328 -0.03032 1.90865 A34 1.84156 0.00049 0.00422 0.00919 0.01350 1.85507 D1 0.00486 0.00015 0.00147 -0.00077 0.00076 0.00562 D2 -3.13849 0.00020 0.00557 0.00258 0.00822 -3.13026 D3 -3.14130 0.00008 -0.00171 0.00071 -0.00100 3.14088 D4 -0.00147 0.00013 0.00238 0.00405 0.00646 0.00500 D5 0.02989 -0.00009 -0.00095 -0.00672 -0.00771 0.02219 D6 -3.12359 -0.00012 0.00086 -0.00345 -0.00266 -3.12625 D7 -3.10714 -0.00002 0.00221 -0.00819 -0.00594 -3.11309 D8 0.02256 -0.00005 0.00402 -0.00492 -0.00090 0.02167 D9 -0.05146 -0.00001 0.00091 0.01260 0.01349 -0.03796 D10 3.09637 0.00059 0.00571 0.01875 0.02464 3.12101 D11 3.09189 -0.00006 -0.00317 0.00925 0.00604 3.09793 D12 -0.04347 0.00054 0.00164 0.01540 0.01718 -0.02629 D13 0.06325 -0.00018 -0.00375 -0.01699 -0.02078 0.04247 D14 -3.03642 -0.00016 -0.00184 -0.04580 -0.04769 -3.08411 D15 -3.08468 -0.00078 -0.00871 -0.02319 -0.03189 -3.11657 D16 0.09884 -0.00076 -0.00679 -0.05200 -0.05881 0.04004 D17 2.30701 0.00081 0.00343 0.02374 0.02732 2.33433 D18 -1.90711 0.00068 0.01018 0.02844 0.03854 -1.86857 D19 0.15046 0.00211 0.01524 0.04611 0.06139 0.21185 D20 -0.82824 0.00141 0.00836 0.02997 0.03852 -0.78972 D21 1.24082 0.00128 0.01511 0.03467 0.04975 1.29057 D22 -2.98480 0.00271 0.02017 0.05234 0.07260 -2.91220 D23 -0.02910 0.00024 0.00430 0.00967 0.01404 -0.01506 D24 3.11963 0.00014 -0.00108 0.00515 0.00409 3.12372 D25 3.07175 0.00026 0.00240 0.03794 0.04027 3.11202 D26 -0.06270 0.00016 -0.00297 0.03342 0.03032 -0.03238 D27 0.41110 0.00036 0.00197 0.03172 0.03361 0.44471 D28 2.50236 -0.00074 0.00537 0.01296 0.01814 2.52050 D29 -1.65927 -0.00004 0.01158 0.02956 0.04105 -1.61822 D30 -2.68899 0.00037 0.00390 0.00314 0.00697 -2.68202 D31 -0.59773 -0.00073 0.00730 -0.01562 -0.00851 -0.60623 D32 1.52383 -0.00003 0.01351 0.00098 0.01441 1.53824 D33 -0.01772 -0.00010 -0.00188 0.00227 0.00031 -0.01741 D34 3.13581 -0.00008 -0.00371 -0.00103 -0.00477 3.13104 D35 3.11672 0.00000 0.00356 0.00678 0.01026 3.12698 D36 -0.01293 0.00002 0.00173 0.00348 0.00518 -0.00775 D37 1.39288 0.00160 -0.00924 -0.02987 -0.03916 1.35372 D38 -0.56788 -0.00105 0.00101 -0.03844 -0.03751 -0.60539 D39 0.94521 0.00140 0.00093 0.02368 0.02467 0.96987 D40 -1.16153 0.00018 0.00391 0.01213 0.01599 -1.14555 D41 3.11342 0.00010 0.00425 0.00783 0.01214 3.12556 D42 -1.22247 0.00393 0.01700 0.05746 0.07450 -1.14797 D43 2.95398 0.00270 0.01998 0.04592 0.06581 3.01979 D44 0.94575 0.00262 0.02032 0.04162 0.06196 1.00771 D45 -0.05631 0.00047 0.00212 0.01844 0.02054 -0.03577 D46 -2.20103 -0.00043 0.01320 0.01314 0.02605 -2.17498 D47 2.10776 -0.00130 0.00275 -0.00201 0.00055 2.10831 Item Value Threshold Converged? Maximum Force 0.004370 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.203833 0.001800 NO RMS Displacement 0.040615 0.001200 NO Predicted change in Energy=-1.073124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088134 -1.543268 -0.040555 2 6 0 -3.695408 -1.564574 -0.019571 3 6 0 -2.965394 -0.359922 0.020662 4 6 0 -3.652864 0.868129 -0.006947 5 6 0 -5.058674 0.876522 -0.022330 6 6 0 -5.772970 -0.319863 -0.028531 7 1 0 -5.647504 -2.477622 -0.072323 8 1 0 -3.167112 -2.516154 -0.039685 9 1 0 -5.594112 1.825129 -0.026810 10 1 0 -6.861447 -0.306506 -0.030513 11 16 0 -0.817443 0.815474 -1.149391 12 8 0 -1.608299 2.154797 -0.596546 13 8 0 -1.200159 0.304949 -2.462627 14 6 0 -2.929961 2.177939 -0.039684 15 1 0 -3.475990 2.920200 -0.659092 16 1 0 -2.770691 2.587413 0.976361 17 6 0 -1.487261 -0.390611 0.069106 18 1 0 -1.112018 -0.110057 1.070384 19 1 0 -1.078765 -1.390570 -0.144760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393047 0.000000 3 C 2.431066 1.409158 0.000000 4 C 2.806415 2.433108 1.407653 0.000000 5 C 2.420038 2.795971 2.431556 1.405919 0.000000 6 C 1.402093 2.421910 2.808293 2.430358 1.393411 7 H 1.089459 2.155718 3.418628 3.895756 3.405804 8 H 2.153330 1.088579 2.166488 3.419123 3.884399 9 H 3.406216 3.885257 3.418605 2.164414 1.089298 10 H 2.162018 3.406854 3.896755 3.416917 2.156296 11 S 5.003197 3.901770 2.713719 3.057379 4.388853 12 O 5.108235 4.303795 2.923434 2.486642 3.724084 13 O 4.939503 3.961049 3.118466 3.516148 4.601074 14 C 4.301755 3.820042 2.538826 1.496416 2.495076 15 H 4.785828 4.535453 3.388506 2.160457 2.662137 16 H 4.844294 4.368751 3.104522 2.168193 3.026450 17 C 3.782450 2.502392 1.479244 2.506002 3.790643 18 H 4.370101 3.158723 2.144610 2.928035 4.212298 19 H 4.013628 2.625408 2.156146 3.427346 4.581961 6 7 8 9 10 6 C 0.000000 7 H 2.161847 0.000000 8 H 3.407978 2.480906 0.000000 9 H 2.152437 4.303323 4.973654 0.000000 10 H 1.088561 2.487800 4.304734 2.479923 0.000000 11 S 5.206012 5.944245 4.225179 5.009607 6.248256 12 O 4.877609 6.168411 4.955580 4.039800 5.828719 13 O 5.217836 5.764992 4.206920 5.248902 6.191868 14 C 3.784420 5.390765 4.700080 2.687441 4.650713 15 H 4.021409 5.847756 5.480239 2.466861 4.718905 16 H 4.298342 5.918646 5.218802 3.091785 5.111051 17 C 4.287404 4.656526 2.711396 4.667433 5.375767 18 H 4.793340 5.242307 3.353352 5.003793 5.857175 19 H 4.816168 4.696840 2.374694 5.544636 5.884527 11 12 13 14 15 11 S 0.000000 12 O 1.650720 0.000000 13 O 1.460032 2.659092 0.000000 14 C 2.747816 1.434372 3.517237 0.000000 15 H 3.426096 2.019412 3.907900 1.110299 0.000000 16 H 3.387296 2.003085 4.416203 1.106971 1.811877 17 C 1.840661 2.633789 2.641194 2.947994 3.930240 18 H 2.422970 2.855611 3.558393 3.126035 4.214488 19 H 2.438073 3.613052 2.874374 4.021470 4.959230 16 17 18 19 16 H 0.000000 17 C 3.367333 0.000000 18 H 3.168025 1.105475 0.000000 19 H 4.465857 1.101147 1.765614 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817273 -0.972001 0.168155 2 6 0 1.582202 -1.445033 -0.269362 3 6 0 0.508999 -0.554151 -0.470086 4 6 0 0.679946 0.812878 -0.181131 5 6 0 1.932825 1.278977 0.254361 6 6 0 2.997973 0.395706 0.418333 7 1 0 3.643390 -1.665314 0.322331 8 1 0 1.442736 -2.509014 -0.452387 9 1 0 2.073263 2.338878 0.462824 10 1 0 3.968214 0.764465 0.746377 11 16 0 -2.143909 -0.334539 0.057286 12 8 0 -1.766828 1.256253 -0.170901 13 8 0 -1.965364 -0.880248 1.399679 14 6 0 -0.443635 1.793394 -0.305296 15 1 0 -0.382377 2.573046 0.482838 16 1 0 -0.464303 2.273950 -1.302304 17 6 0 -0.792025 -1.059846 -0.959754 18 1 0 -0.964181 -0.772530 -2.013266 19 1 0 -0.857994 -2.158451 -0.924532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9875939 0.7756829 0.6413942 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 343.6704699164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.013235 -0.002162 -0.008717 Ang= 1.83 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) = -0.763862566949E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9978 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 -0.000686855 0.000696877 -0.000179816 2 6 0.000509948 0.001727951 0.000633190 3 6 -0.005203810 -0.001261810 -0.000773852 4 6 -0.000151963 -0.003764554 -0.000638211 5 6 0.000951860 -0.000060628 0.000348817 6 6 0.000235163 -0.000973734 0.000251413 7 1 0.000097674 0.000161121 0.000187297 8 1 0.000069188 0.000074910 0.000296319 9 1 -0.000083101 0.000071053 -0.000420471 10 1 0.000130705 0.000013282 -0.000235302 11 16 0.003535526 -0.006728431 -0.001995843 12 8 -0.002019226 0.003604606 -0.000600168 13 8 -0.001579639 0.003252238 0.001827272 14 6 0.000334691 0.001063745 -0.001195008 15 1 0.000570833 0.001104119 -0.000122480 16 1 -0.000773737 0.000364140 0.002001382 17 6 0.003146795 0.002169254 0.000531596 18 1 -0.000001569 0.000103168 0.000579890 19 1 0.000917516 -0.001617306 -0.000496024 ------------------------------------------------------------------- Cartesian Forces: Max 0.006728431 RMS 0.001749908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003804889 RMS 0.000951645 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.43D-03 DEPred=-1.07D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 2.4000D+00 7.2072D-01 Trust test= 1.33D+00 RLast= 2.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00912 0.01263 0.01820 0.01845 0.02014 Eigenvalues --- 0.02043 0.02123 0.02154 0.02204 0.02289 Eigenvalues --- 0.02681 0.04821 0.05285 0.06894 0.07731 Eigenvalues --- 0.07810 0.10250 0.10366 0.11534 0.12642 Eigenvalues --- 0.13896 0.15997 0.16000 0.16001 0.16026 Eigenvalues --- 0.21349 0.21998 0.22726 0.22813 0.23905 Eigenvalues --- 0.24383 0.24994 0.33645 0.33669 0.33685 Eigenvalues --- 0.33713 0.34776 0.37137 0.37209 0.37315 Eigenvalues --- 0.37946 0.39617 0.40069 0.40317 0.41540 Eigenvalues --- 0.42133 0.43225 0.47828 0.48457 0.49736 Eigenvalues --- 0.53628 RFO step: Lambda=-5.93470277D-04 EMin= 9.11655770D-03 Quartic linear search produced a step of 0.67649. Iteration 1 RMS(Cart)= 0.04614458 RMS(Int)= 0.00136510 Iteration 2 RMS(Cart)= 0.00136562 RMS(Int)= 0.00018464 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00018464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00001 0.00192 -0.00140 0.00055 2.63303 R2 2.64957 -0.00129 0.00188 -0.00636 -0.00439 2.64518 R3 2.05878 -0.00019 0.00220 -0.00201 0.00020 2.05897 R4 2.66292 -0.00161 0.00067 -0.00674 -0.00612 2.65680 R5 2.05712 -0.00004 -0.00007 -0.00044 -0.00051 2.05660 R6 2.66008 -0.00108 0.00562 -0.00546 -0.00010 2.65998 R7 2.79537 0.00380 -0.00450 0.00921 0.00464 2.80001 R8 2.65680 -0.00065 -0.00099 -0.00220 -0.00322 2.65358 R9 2.82782 0.00259 0.00086 0.00465 0.00541 2.83322 R10 2.63317 -0.00006 0.00197 -0.00135 0.00068 2.63384 R11 2.05847 0.00010 0.00049 0.00024 0.00073 2.05921 R12 2.05708 -0.00013 0.00167 -0.00157 0.00010 2.05718 R13 3.11941 0.00376 0.00217 0.01304 0.01538 3.13479 R14 2.75906 -0.00237 0.00773 -0.00781 -0.00008 2.75898 R15 3.47835 -0.00002 -0.00029 -0.00004 -0.00027 3.47807 R16 2.71057 0.00038 0.00352 0.00397 0.00757 2.71814 R17 2.09816 0.00053 -0.00063 0.00170 0.00107 2.09923 R18 2.09187 0.00186 -0.00603 0.00580 -0.00024 2.09164 R19 2.08905 0.00055 0.00035 0.00001 0.00036 2.08941 R20 2.08087 0.00191 -0.00132 0.00512 0.00380 2.08467 A1 2.09618 -0.00019 -0.00037 0.00007 -0.00034 2.09583 A2 2.09514 0.00009 -0.00076 0.00024 -0.00049 2.09465 A3 2.09185 0.00010 0.00112 -0.00032 0.00082 2.09268 A4 2.10051 0.00041 0.00008 0.00128 0.00115 2.10166 A5 2.09242 -0.00010 0.00050 -0.00032 0.00027 2.09269 A6 2.09024 -0.00031 -0.00059 -0.00094 -0.00144 2.08881 A7 2.08545 -0.00003 0.00088 -0.00015 0.00073 2.08618 A8 2.09539 -0.00003 0.00669 -0.00123 0.00594 2.10133 A9 2.10221 0.00006 -0.00765 0.00146 -0.00671 2.09551 A10 2.08721 -0.00007 -0.00167 0.00059 -0.00121 2.08600 A11 2.12718 0.00091 0.00409 0.00210 0.00546 2.13263 A12 2.06870 -0.00084 -0.00198 -0.00256 -0.00422 2.06448 A13 2.10309 0.00018 0.00166 -0.00022 0.00129 2.10437 A14 2.09065 -0.00005 -0.00030 0.00091 0.00068 2.09132 A15 2.08945 -0.00013 -0.00135 -0.00068 -0.00196 2.08749 A16 2.09305 -0.00029 0.00002 -0.00083 -0.00084 2.09221 A17 2.09335 0.00016 0.00126 0.00006 0.00133 2.09468 A18 2.09677 0.00013 -0.00125 0.00076 -0.00048 2.09629 A19 2.04807 -0.00283 -0.03625 -0.02479 -0.06083 1.98724 A20 1.70680 0.00071 0.01043 -0.00450 0.00540 1.71220 A21 1.84515 0.00150 0.00448 0.00424 0.00863 1.85378 A22 2.19514 -0.00086 -0.02795 -0.00316 -0.03145 2.16369 A23 2.02584 -0.00027 0.01032 -0.00276 0.00706 2.03290 A24 1.93883 0.00131 -0.00018 0.00507 0.00504 1.94387 A25 1.95326 -0.00107 -0.01528 -0.00653 -0.02160 1.93166 A26 1.82074 -0.00071 -0.01342 0.00426 -0.00885 1.81189 A27 1.80260 0.00103 -0.00062 0.00764 0.00715 1.80975 A28 1.91295 -0.00032 0.02047 -0.00748 0.01301 1.92597 A29 1.90536 -0.00067 0.00092 0.00029 0.00054 1.90590 A30 1.94291 0.00076 0.00213 0.00010 0.00238 1.94529 A31 1.96403 -0.00036 0.00361 -0.00407 -0.00050 1.96353 A32 1.88576 -0.00006 0.00463 0.00072 0.00540 1.89115 A33 1.90865 0.00041 -0.02051 0.00403 -0.01617 1.89248 A34 1.85507 -0.00005 0.00913 -0.00083 0.00825 1.86331 D1 0.00562 0.00005 0.00051 0.00067 0.00125 0.00688 D2 -3.13026 0.00005 0.00556 -0.00215 0.00348 -3.12678 D3 3.14088 0.00001 -0.00068 0.00001 -0.00064 3.14024 D4 0.00500 0.00001 0.00437 -0.00281 0.00158 0.00658 D5 0.02219 -0.00019 -0.00521 -0.01041 -0.01563 0.00655 D6 -3.12625 -0.00020 -0.00180 -0.01127 -0.01312 -3.13937 D7 -3.11309 -0.00015 -0.00402 -0.00976 -0.01373 -3.12682 D8 0.02167 -0.00016 -0.00061 -0.01061 -0.01122 0.01044 D9 -0.03796 0.00021 0.00913 0.01414 0.02322 -0.01474 D10 3.12101 0.00037 0.01667 0.00874 0.02552 -3.13666 D11 3.09793 0.00021 0.00408 0.01696 0.02101 3.11894 D12 -0.02629 0.00037 0.01162 0.01156 0.02330 -0.00298 D13 0.04247 -0.00035 -0.01406 -0.01920 -0.03325 0.00922 D14 -3.08411 -0.00052 -0.03226 -0.02913 -0.06141 3.13767 D15 -3.11657 -0.00050 -0.02158 -0.01381 -0.03541 3.13120 D16 0.04004 -0.00067 -0.03978 -0.02374 -0.06357 -0.02353 D17 2.33433 0.00036 0.01848 0.01816 0.03681 2.37114 D18 -1.86857 0.00032 0.02607 0.01930 0.04533 -1.82324 D19 0.21185 0.00054 0.04153 0.01554 0.05722 0.26907 D20 -0.78972 0.00051 0.02606 0.01272 0.03904 -0.75067 D21 1.29057 0.00047 0.03366 0.01386 0.04756 1.33814 D22 -2.91220 0.00069 0.04911 0.01011 0.05945 -2.85275 D23 -0.01506 0.00021 0.00950 0.00963 0.01919 0.00412 D24 3.12372 0.00028 0.00277 0.01733 0.02016 -3.13930 D25 3.11202 0.00039 0.02724 0.01927 0.04633 -3.12484 D26 -0.03238 0.00046 0.02051 0.02697 0.04730 0.01492 D27 0.44471 0.00013 0.02274 0.00823 0.03070 0.47541 D28 2.52050 0.00002 0.01227 0.01581 0.02794 2.54844 D29 -1.61822 -0.00022 0.02777 0.00512 0.03288 -1.58534 D30 -2.68202 -0.00004 0.00471 -0.00163 0.00285 -2.67918 D31 -0.60623 -0.00016 -0.00575 0.00596 0.00009 -0.60614 D32 1.53824 -0.00039 0.00975 -0.00473 0.00503 1.54326 D33 -0.01741 0.00005 0.00021 0.00522 0.00535 -0.01206 D34 3.13104 0.00006 -0.00323 0.00608 0.00283 3.13387 D35 3.12698 -0.00001 0.00694 -0.00248 0.00437 3.13136 D36 -0.00775 0.00000 0.00350 -0.00162 0.00185 -0.00590 D37 1.35372 0.00044 -0.02649 -0.02756 -0.05390 1.29981 D38 -0.60539 -0.00076 -0.02537 -0.02089 -0.04607 -0.65146 D39 0.96987 0.00002 0.01669 0.00582 0.02246 0.99234 D40 -1.14555 -0.00047 0.01081 0.00509 0.01596 -1.12958 D41 3.12556 -0.00059 0.00821 0.00357 0.01185 3.13740 D42 -1.14797 0.00231 0.05040 0.03331 0.08372 -1.06425 D43 3.01979 0.00183 0.04452 0.03258 0.07722 3.09701 D44 1.00771 0.00170 0.04192 0.03106 0.07310 1.08081 D45 -0.03577 0.00041 0.01390 0.01629 0.03007 -0.00570 D46 -2.17498 -0.00057 0.01762 0.00837 0.02593 -2.14905 D47 2.10831 -0.00035 0.00037 0.01200 0.01223 2.12054 Item Value Threshold Converged? Maximum Force 0.003805 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.215252 0.001800 NO RMS Displacement 0.046272 0.001200 NO Predicted change in Energy=-5.961440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088923 -1.544094 -0.012982 2 6 0 -3.696293 -1.570241 0.022864 3 6 0 -2.961684 -0.371511 0.024541 4 6 0 -3.642414 0.859404 -0.028354 5 6 0 -5.045924 0.872582 -0.070786 6 6 0 -5.766818 -0.320182 -0.055976 7 1 0 -5.651674 -2.477075 -0.015335 8 1 0 -3.171869 -2.523665 0.042285 9 1 0 -5.577910 1.822603 -0.113974 10 1 0 -6.854956 -0.300963 -0.081864 11 16 0 -0.825644 0.821421 -1.154815 12 8 0 -1.583979 2.171192 -0.559113 13 8 0 -1.314065 0.399095 -2.464264 14 6 0 -2.919369 2.172807 -0.024644 15 1 0 -3.450703 2.929246 -0.640684 16 1 0 -2.787003 2.543126 1.009983 17 6 0 -1.480596 -0.399882 0.056365 18 1 0 -1.092512 -0.139084 1.058299 19 1 0 -1.071868 -1.393370 -0.194396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393337 0.000000 3 C 2.429301 1.405919 0.000000 4 C 2.805250 2.430782 1.407601 0.000000 5 C 2.417749 2.792429 2.429178 1.404213 0.000000 6 C 1.399768 2.419905 2.806759 2.430078 1.393769 7 H 1.089563 2.155764 3.416289 3.894789 3.404439 8 H 2.153534 1.088308 2.162467 3.416366 3.880639 9 H 3.403521 3.882087 3.417302 2.163615 1.089685 10 H 2.160785 3.405758 3.895364 3.416100 2.156369 11 S 5.007494 3.917601 2.715996 3.033900 4.357579 12 O 5.136754 4.335768 2.950264 2.497929 3.729600 13 O 4.902481 3.967253 3.082634 3.400992 4.458665 14 C 4.303771 3.823124 2.545144 1.499278 2.492980 15 H 4.805054 4.554777 3.402448 2.167013 2.664466 16 H 4.801110 4.326777 3.081674 2.155178 3.010232 17 C 3.786034 2.506028 1.481702 2.503285 3.787730 18 H 4.369553 3.146428 2.148601 2.946149 4.234119 19 H 4.023973 2.639335 2.159522 3.422026 4.576345 6 7 8 9 10 6 C 0.000000 7 H 2.160346 0.000000 8 H 3.405695 2.480911 0.000000 9 H 2.151877 4.301441 4.970261 0.000000 10 H 1.088615 2.487524 4.303597 2.478186 0.000000 11 S 5.189018 5.955590 4.257631 4.966865 6.226040 12 O 4.894511 6.200662 4.992470 4.033751 5.841448 13 O 5.113142 5.751909 4.275132 5.072534 6.071852 14 C 3.784698 5.393234 4.703731 2.682995 4.648833 15 H 4.032996 5.870573 5.502584 2.455014 4.726041 16 H 4.267797 5.870266 5.172710 3.093799 5.082244 17 C 4.288435 4.660232 2.714970 4.664380 5.377048 18 H 4.808695 5.234964 3.322986 5.034008 5.876388 19 H 4.818034 4.709681 2.396579 5.536547 5.886435 11 12 13 14 15 11 S 0.000000 12 O 1.658859 0.000000 13 O 1.459991 2.615871 0.000000 14 C 2.736277 1.438377 3.416841 0.000000 15 H 3.405611 2.016422 3.780519 1.110865 0.000000 16 H 3.390803 2.011881 4.340139 1.106846 1.820518 17 C 1.840516 2.645736 2.649466 2.948789 3.930686 18 H 2.427275 2.862680 3.570319 3.139270 4.226376 19 H 2.426588 3.619582 2.902394 4.019912 4.954092 16 17 18 19 16 H 0.000000 17 C 3.358181 0.000000 18 H 3.172993 1.105666 0.000000 19 H 4.459620 1.103158 1.772824 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.840802 -0.920654 0.157869 2 6 0 1.619677 -1.429764 -0.279223 3 6 0 0.517760 -0.576341 -0.463763 4 6 0 0.650079 0.797341 -0.186585 5 6 0 1.884034 1.297397 0.259636 6 6 0 2.975781 0.446824 0.424581 7 1 0 3.690146 -1.588179 0.299901 8 1 0 1.514137 -2.495565 -0.472469 9 1 0 1.991422 2.359619 0.477730 10 1 0 3.930915 0.843771 0.764046 11 16 0 -2.136113 -0.374022 0.077220 12 8 0 -1.811018 1.221228 -0.241062 13 8 0 -1.882641 -0.763674 1.461234 14 6 0 -0.483885 1.761413 -0.366939 15 1 0 -0.453175 2.569654 0.394522 16 1 0 -0.472059 2.192370 -1.386372 17 6 0 -0.782352 -1.119128 -0.922604 18 1 0 -0.965781 -0.883839 -1.987259 19 1 0 -0.839907 -2.216436 -0.824828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954574 0.7775261 0.6484426 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 344.0656580337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.016901 -0.002226 -0.007733 Ang= 2.15 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) = -0.770718990343E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 0.9978 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 -0.000831000 -0.000667722 -0.000212786 2 6 0.001050925 -0.000072692 -0.000028365 3 6 -0.002205173 0.000806746 -0.000336623 4 6 0.000425742 -0.001756070 -0.000257996 5 6 0.000052351 0.000895088 0.000264759 6 6 -0.000689368 -0.000305196 0.000239268 7 1 0.000130418 0.000118739 0.000152796 8 1 -0.000002764 -0.000247132 0.000192497 9 1 -0.000035130 0.000040331 -0.000230204 10 1 0.000095395 0.000030899 -0.000181468 11 16 0.000890784 -0.004101981 -0.001513944 12 8 -0.003725887 0.001596578 0.002340820 13 8 -0.000016179 0.001140091 0.000413198 14 6 0.001648782 0.000019177 -0.002834518 15 1 0.000317256 0.000735479 0.000765255 16 1 -0.000073462 0.001512308 0.001412444 17 6 0.002918718 0.001614021 -0.000941093 18 1 -0.000149717 -0.000140905 0.000061412 19 1 0.000198307 -0.001217759 0.000694549 ------------------------------------------------------------------- Cartesian Forces: Max 0.004101981 RMS 0.001232765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003077643 RMS 0.000629084 Search for a local minimum. Step number 8 out of a maximum of 111 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 6 7 8 DE= -6.86D-04 DEPred=-5.96D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 2.4000D+00 7.8054D-01 Trust test= 1.15D+00 RLast= 2.60D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00808 0.01257 0.01820 0.01847 0.02014 Eigenvalues --- 0.02045 0.02123 0.02154 0.02206 0.02289 Eigenvalues --- 0.02629 0.04933 0.05689 0.06936 0.07791 Eigenvalues --- 0.07933 0.10093 0.10506 0.11715 0.12708 Eigenvalues --- 0.13552 0.15997 0.16000 0.16008 0.16029 Eigenvalues --- 0.21231 0.22000 0.22724 0.23272 0.24148 Eigenvalues --- 0.24630 0.25319 0.33640 0.33670 0.33683 Eigenvalues --- 0.33691 0.34755 0.37181 0.37235 0.37412 Eigenvalues --- 0.38029 0.39613 0.39876 0.40307 0.41506 Eigenvalues --- 0.42028 0.43465 0.47067 0.48457 0.49306 Eigenvalues --- 0.53690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-7.87750159D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21815 -0.21815 Iteration 1 RMS(Cart)= 0.01830312 RMS(Int)= 0.00021331 Iteration 2 RMS(Cart)= 0.00020148 RMS(Int)= 0.00006017 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 0.00088 0.00012 0.00210 0.00223 2.63526 R2 2.64518 0.00050 -0.00096 0.00226 0.00133 2.64651 R3 2.05897 -0.00017 0.00004 -0.00021 -0.00017 2.05881 R4 2.65680 0.00025 -0.00134 0.00121 -0.00014 2.65666 R5 2.05660 0.00022 -0.00011 0.00075 0.00064 2.05724 R6 2.65998 0.00003 -0.00002 0.00075 0.00067 2.66065 R7 2.80001 0.00205 0.00101 0.00313 0.00413 2.80414 R8 2.65358 0.00040 -0.00070 0.00091 0.00019 2.65377 R9 2.83322 0.00140 0.00118 0.00221 0.00338 2.83661 R10 2.63384 0.00086 0.00015 0.00206 0.00223 2.63607 R11 2.05921 0.00006 0.00016 0.00017 0.00033 2.05953 R12 2.05718 -0.00009 0.00002 -0.00004 -0.00001 2.05717 R13 3.13479 0.00308 0.00336 0.00803 0.01140 3.14618 R14 2.75898 -0.00069 -0.00002 -0.00025 -0.00027 2.75871 R15 3.47807 -0.00085 -0.00006 -0.00271 -0.00273 3.47534 R16 2.71814 -0.00222 0.00165 -0.01059 -0.00894 2.70920 R17 2.09923 -0.00008 0.00023 -0.00075 -0.00051 2.09872 R18 2.09164 0.00182 -0.00005 0.00372 0.00367 2.09531 R19 2.08941 -0.00003 0.00008 -0.00052 -0.00044 2.08897 R20 2.08467 0.00101 0.00083 0.00172 0.00255 2.08722 A1 2.09583 -0.00015 -0.00008 -0.00036 -0.00045 2.09538 A2 2.09465 0.00002 -0.00011 -0.00036 -0.00046 2.09419 A3 2.09268 0.00013 0.00018 0.00073 0.00091 2.09359 A4 2.10166 -0.00003 0.00025 -0.00056 -0.00038 2.10128 A5 2.09269 -0.00011 0.00006 -0.00065 -0.00056 2.09213 A6 2.08881 0.00014 -0.00031 0.00122 0.00094 2.08975 A7 2.08618 0.00021 0.00016 0.00091 0.00106 2.08724 A8 2.10133 -0.00058 0.00130 -0.00238 -0.00092 2.10041 A9 2.09551 0.00036 -0.00146 0.00145 -0.00017 2.09534 A10 2.08600 0.00006 -0.00026 0.00019 -0.00011 2.08588 A11 2.13263 0.00025 0.00119 0.00077 0.00179 2.13442 A12 2.06448 -0.00031 -0.00092 -0.00098 -0.00179 2.06269 A13 2.10437 -0.00007 0.00028 -0.00046 -0.00023 2.10414 A14 2.09132 0.00005 0.00015 0.00026 0.00043 2.09175 A15 2.08749 0.00002 -0.00043 0.00021 -0.00020 2.08729 A16 2.09221 -0.00002 -0.00018 0.00034 0.00015 2.09236 A17 2.09468 0.00005 0.00029 0.00024 0.00053 2.09521 A18 2.09629 -0.00003 -0.00011 -0.00059 -0.00069 2.09560 A19 1.98724 -0.00085 -0.01327 -0.00367 -0.01687 1.97037 A20 1.71220 -0.00027 0.00118 -0.00364 -0.00266 1.70955 A21 1.85378 0.00137 0.00188 0.00818 0.01003 1.86381 A22 2.16369 0.00086 -0.00686 0.00015 -0.00693 2.15676 A23 2.03290 -0.00082 0.00154 -0.00211 -0.00075 2.03215 A24 1.94387 0.00099 0.00110 0.00616 0.00729 1.95116 A25 1.93166 0.00049 -0.00471 0.00234 -0.00231 1.92935 A26 1.81189 0.00003 -0.00193 0.00069 -0.00113 1.81076 A27 1.80975 0.00014 0.00156 -0.00011 0.00145 1.81120 A28 1.92597 -0.00099 0.00284 -0.00812 -0.00528 1.92068 A29 1.90590 -0.00072 0.00012 -0.00321 -0.00329 1.90261 A30 1.94529 0.00006 0.00052 -0.00088 -0.00032 1.94496 A31 1.96353 -0.00011 -0.00011 -0.00241 -0.00246 1.96107 A32 1.89115 0.00033 0.00118 0.00033 0.00155 1.89271 A33 1.89248 0.00083 -0.00353 0.00909 0.00562 1.89811 A34 1.86331 -0.00034 0.00180 -0.00249 -0.00072 1.86260 D1 0.00688 -0.00002 0.00027 0.00053 0.00082 0.00770 D2 -3.12678 -0.00003 0.00076 -0.00070 0.00008 -3.12670 D3 3.14024 0.00001 -0.00014 0.00161 0.00147 -3.14147 D4 0.00658 0.00000 0.00035 0.00038 0.00073 0.00731 D5 0.00655 -0.00009 -0.00341 -0.00310 -0.00652 0.00004 D6 -3.13937 -0.00010 -0.00286 -0.00476 -0.00763 3.13618 D7 -3.12682 -0.00012 -0.00300 -0.00417 -0.00716 -3.13398 D8 0.01044 -0.00014 -0.00245 -0.00583 -0.00827 0.00217 D9 -0.01474 0.00016 0.00507 0.00479 0.00986 -0.00488 D10 -3.13666 0.00011 0.00557 0.00606 0.01167 -3.12499 D11 3.11894 0.00018 0.00458 0.00601 0.01060 3.12953 D12 -0.00298 0.00012 0.00508 0.00728 0.01240 0.00942 D13 0.00922 -0.00020 -0.00725 -0.00752 -0.01480 -0.00558 D14 3.13767 -0.00037 -0.01340 -0.00923 -0.02266 3.11501 D15 3.13120 -0.00016 -0.00772 -0.00883 -0.01661 3.11459 D16 -0.02353 -0.00033 -0.01387 -0.01054 -0.02447 -0.04800 D17 2.37114 0.00003 0.00803 0.00573 0.01376 2.38491 D18 -1.82324 0.00002 0.00989 0.00351 0.01336 -1.80988 D19 0.26907 -0.00045 0.01248 -0.00198 0.01051 0.27958 D20 -0.75067 -0.00002 0.00852 0.00701 0.01556 -0.73511 D21 1.33814 -0.00004 0.01038 0.00479 0.01516 1.35330 D22 -2.85275 -0.00050 0.01297 -0.00069 0.01231 -2.84043 D23 0.00412 0.00010 0.00419 0.00504 0.00924 0.01336 D24 -3.13930 0.00014 0.00440 0.00640 0.01081 -3.12849 D25 -3.12484 0.00026 0.01011 0.00666 0.01675 -3.10809 D26 0.01492 0.00030 0.01032 0.00803 0.01832 0.03324 D27 0.47541 -0.00002 0.00670 -0.00286 0.00373 0.47914 D28 2.54844 0.00021 0.00610 0.00138 0.00741 2.55586 D29 -1.58534 -0.00001 0.00717 -0.00304 0.00411 -1.58123 D30 -2.67918 -0.00019 0.00062 -0.00454 -0.00402 -2.68319 D31 -0.60614 0.00005 0.00002 -0.00030 -0.00033 -0.60647 D32 1.54326 -0.00017 0.00110 -0.00472 -0.00364 1.53963 D33 -0.01206 0.00005 0.00117 0.00029 0.00144 -0.01062 D34 3.13387 0.00006 0.00062 0.00195 0.00256 3.13642 D35 3.13136 0.00001 0.00095 -0.00107 -0.00012 3.13124 D36 -0.00590 0.00002 0.00040 0.00059 0.00099 -0.00491 D37 1.29981 0.00030 -0.01176 -0.01541 -0.02712 1.27269 D38 -0.65146 -0.00084 -0.01005 -0.02160 -0.03164 -0.68310 D39 0.99234 -0.00024 0.00490 0.00533 0.01017 1.00251 D40 -1.12958 -0.00009 0.00348 0.00813 0.01159 -1.11799 D41 3.13740 -0.00030 0.00258 0.00610 0.00863 -3.13715 D42 -1.06425 0.00036 0.01826 0.00821 0.02649 -1.03777 D43 3.09701 0.00051 0.01685 0.01102 0.02791 3.12492 D44 1.08081 0.00030 0.01595 0.00899 0.02495 1.10576 D45 -0.00570 0.00037 0.00656 0.02011 0.02663 0.02093 D46 -2.14905 -0.00042 0.00566 0.01303 0.01864 -2.13040 D47 2.12054 0.00060 0.00267 0.02174 0.02433 2.14487 Item Value Threshold Converged? Maximum Force 0.003078 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.077940 0.001800 NO RMS Displacement 0.018316 0.001200 NO Predicted change in Energy=-1.128998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088822 -1.545776 -0.002449 2 6 0 -3.695178 -1.573074 0.038699 3 6 0 -2.959597 -0.375099 0.025773 4 6 0 -3.638404 0.856916 -0.035071 5 6 0 -5.041610 0.871705 -0.088850 6 6 0 -5.764813 -0.320920 -0.066369 7 1 0 -5.652277 -2.478173 0.007986 8 1 0 -3.172394 -2.527317 0.074313 9 1 0 -5.572174 1.821831 -0.148437 10 1 0 -6.852584 -0.299973 -0.103577 11 16 0 -0.832977 0.821617 -1.160585 12 8 0 -1.578639 2.172683 -0.535713 13 8 0 -1.355309 0.438592 -2.468872 14 6 0 -2.915667 2.172430 -0.018319 15 1 0 -3.436614 2.936938 -0.632778 16 1 0 -2.796311 2.537586 1.021792 17 6 0 -1.476202 -0.405954 0.048347 18 1 0 -1.081959 -0.150925 1.049104 19 1 0 -1.072676 -1.401681 -0.207847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394518 0.000000 3 C 2.429996 1.405842 0.000000 4 C 2.806725 2.431773 1.407957 0.000000 5 C 2.419485 2.793938 2.429493 1.404314 0.000000 6 C 1.400472 2.421222 2.807252 2.431028 1.394949 7 H 1.089474 2.156474 3.416689 3.896198 3.406460 8 H 2.154533 1.088647 2.163258 3.417919 3.882517 9 H 3.405249 3.883750 3.417954 2.164112 1.089858 10 H 2.161737 3.407380 3.895860 3.416729 2.157005 11 S 5.005801 3.919825 2.713317 3.022986 4.343238 12 O 5.141273 4.340551 2.951864 2.494898 3.726177 13 O 4.894903 3.976141 3.075563 3.363168 4.409184 14 C 4.306728 3.826185 2.548289 1.501068 2.493290 15 H 4.818903 4.567050 3.410399 2.173583 2.671527 16 H 4.793591 4.321106 3.082604 2.156555 3.008330 17 C 3.788509 2.507213 1.483888 2.505378 3.789904 18 H 4.371078 3.142028 2.150113 2.954080 4.244944 19 H 4.023976 2.639636 2.160768 3.422583 4.575465 6 7 8 9 10 6 C 0.000000 7 H 2.161465 0.000000 8 H 3.407142 2.481257 0.000000 9 H 2.152958 4.303594 4.972289 0.000000 10 H 1.088608 2.489525 4.305404 2.478612 0.000000 11 S 5.179354 5.956494 4.267694 4.948218 6.213767 12 O 4.895140 6.206496 5.000219 4.027580 5.840827 13 O 5.078642 5.753805 4.308852 5.007965 6.029936 14 C 3.786389 5.396094 4.707666 2.682700 4.649662 15 H 4.044128 5.885844 5.516147 2.457369 4.735662 16 H 4.262295 5.860220 5.166469 3.096313 5.076568 17 C 4.290988 4.662116 2.716233 4.666770 5.379572 18 H 4.816877 5.233337 3.311703 5.048555 5.886510 19 H 4.817075 4.709370 2.399060 5.535345 5.884893 11 12 13 14 15 11 S 0.000000 12 O 1.664889 0.000000 13 O 1.459847 2.606540 0.000000 14 C 2.732593 1.433646 3.383211 0.000000 15 H 3.395893 2.011362 3.734274 1.110593 0.000000 16 H 3.400294 2.010398 4.320531 1.108790 1.818536 17 C 1.839072 2.645938 2.657868 2.953739 3.934727 18 H 2.427047 2.856132 3.577486 3.146404 4.231788 19 H 2.430683 3.624855 2.928945 4.025768 4.959071 16 17 18 19 16 H 0.000000 17 C 3.369675 0.000000 18 H 3.188705 1.105433 0.000000 19 H 4.472220 1.104509 1.773247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848410 -0.903922 0.154003 2 6 0 1.631435 -1.425682 -0.283514 3 6 0 0.519530 -0.584033 -0.461522 4 6 0 0.638719 0.792244 -0.189496 5 6 0 1.865681 1.304323 0.262649 6 6 0 2.967024 0.464342 0.428056 7 1 0 3.705870 -1.562199 0.289606 8 1 0 1.538794 -2.492004 -0.482327 9 1 0 1.960611 2.366693 0.486588 10 1 0 3.915723 0.870629 0.774421 11 16 0 -2.130332 -0.388340 0.088043 12 8 0 -1.820050 1.206347 -0.276036 13 8 0 -1.858404 -0.715330 1.484570 14 6 0 -0.498776 1.750869 -0.390368 15 1 0 -0.485040 2.569936 0.359538 16 1 0 -0.475152 2.173416 -1.415215 17 6 0 -0.780611 -1.143665 -0.906906 18 1 0 -0.969480 -0.926736 -1.974264 19 1 0 -0.826851 -2.241284 -0.792728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9938907 0.7785782 0.6512631 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 344.1556876960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006777 -0.000678 -0.002577 Ang= 0.83 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) = -0.772174092197E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9978 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 -0.000303931 0.000301278 -0.000092509 2 6 0.000281196 0.000223633 -0.000176379 3 6 -0.001391359 0.000777694 -0.000167645 4 6 0.000012483 -0.000899719 0.000077553 5 6 -0.000020020 -0.000032871 0.000271686 6 6 0.000297484 -0.000378863 0.000070834 7 1 0.000120558 0.000219759 0.000068220 8 1 -0.000111642 0.000011366 0.000073120 9 1 0.000037525 -0.000099700 -0.000070847 10 1 0.000179643 -0.000019773 -0.000072595 11 16 0.000469581 -0.002449994 -0.000981989 12 8 -0.000387662 0.000423618 0.001360286 13 8 0.000155654 0.000349464 0.000398909 14 6 -0.000048914 -0.000399511 -0.001562136 15 1 -0.000484042 0.000320041 0.000609511 16 1 -0.000208372 0.001051135 0.000867924 17 6 0.001385394 0.001023140 -0.001409620 18 1 -0.000059526 -0.000032012 0.000055922 19 1 0.000075951 -0.000388685 0.000679755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449994 RMS 0.000657656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742123 RMS 0.000356461 Search for a local minimum. Step number 9 out of a maximum of 111 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 6 7 8 9 DE= -1.46D-04 DEPred=-1.13D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.4000D+00 3.1535D-01 Trust test= 1.29D+00 RLast= 1.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00651 0.01413 0.01822 0.01850 0.02014 Eigenvalues --- 0.02039 0.02123 0.02154 0.02206 0.02289 Eigenvalues --- 0.02533 0.04935 0.05843 0.06853 0.07636 Eigenvalues --- 0.07827 0.09969 0.10539 0.11781 0.12843 Eigenvalues --- 0.13171 0.15998 0.16000 0.16001 0.16027 Eigenvalues --- 0.21819 0.21998 0.22268 0.22748 0.24344 Eigenvalues --- 0.24703 0.27006 0.31724 0.33650 0.33685 Eigenvalues --- 0.33687 0.33797 0.37108 0.37233 0.37296 Eigenvalues --- 0.37625 0.39603 0.40062 0.40334 0.41373 Eigenvalues --- 0.42796 0.43237 0.45098 0.48459 0.49160 Eigenvalues --- 0.55538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.93884561D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39898 -0.39975 0.00077 Iteration 1 RMS(Cart)= 0.00940754 RMS(Int)= 0.00008772 Iteration 2 RMS(Cart)= 0.00007351 RMS(Int)= 0.00003331 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 -0.00015 0.00089 -0.00049 0.00040 2.63566 R2 2.64651 -0.00067 0.00053 -0.00176 -0.00122 2.64529 R3 2.05881 -0.00025 -0.00007 -0.00067 -0.00074 2.05807 R4 2.65666 -0.00032 -0.00005 -0.00093 -0.00099 2.65567 R5 2.05724 -0.00006 0.00026 -0.00029 -0.00004 2.05720 R6 2.66065 -0.00058 0.00027 -0.00161 -0.00135 2.65930 R7 2.80414 0.00098 0.00164 0.00215 0.00380 2.80794 R8 2.65377 -0.00016 0.00008 -0.00080 -0.00073 2.65304 R9 2.83661 0.00020 0.00135 0.00002 0.00136 2.83797 R10 2.63607 -0.00023 0.00089 -0.00068 0.00021 2.63629 R11 2.05953 -0.00010 0.00013 -0.00040 -0.00027 2.05926 R12 2.05717 -0.00018 -0.00001 -0.00046 -0.00047 2.05670 R13 3.14618 0.00174 0.00453 0.00521 0.00973 3.15592 R14 2.75871 -0.00050 -0.00011 -0.00100 -0.00111 2.75760 R15 3.47534 -0.00105 -0.00109 -0.00301 -0.00408 3.47127 R16 2.70920 0.00047 -0.00357 0.00409 0.00050 2.70970 R17 2.09872 0.00011 -0.00021 0.00033 0.00013 2.09884 R18 2.09531 0.00114 0.00147 0.00289 0.00436 2.09967 R19 2.08897 0.00002 -0.00018 0.00018 0.00001 2.08897 R20 2.08722 0.00022 0.00102 0.00027 0.00129 2.08851 A1 2.09538 0.00000 -0.00018 -0.00008 -0.00026 2.09512 A2 2.09419 0.00001 -0.00018 0.00008 -0.00010 2.09409 A3 2.09359 -0.00001 0.00036 0.00000 0.00037 2.09396 A4 2.10128 0.00002 -0.00015 0.00013 -0.00005 2.10123 A5 2.09213 -0.00011 -0.00022 -0.00064 -0.00085 2.09128 A6 2.08975 0.00008 0.00038 0.00052 0.00091 2.09066 A7 2.08724 -0.00002 0.00042 -0.00019 0.00023 2.08747 A8 2.10041 -0.00045 -0.00037 -0.00187 -0.00218 2.09823 A9 2.09534 0.00048 -0.00006 0.00207 0.00195 2.09728 A10 2.08588 0.00003 -0.00004 0.00020 0.00015 2.08604 A11 2.13442 -0.00002 0.00071 -0.00012 0.00053 2.13495 A12 2.06269 -0.00001 -0.00071 -0.00007 -0.00072 2.06198 A13 2.10414 -0.00005 -0.00009 -0.00011 -0.00023 2.10391 A14 2.09175 0.00004 0.00017 0.00010 0.00028 2.09203 A15 2.08729 0.00001 -0.00008 0.00002 -0.00005 2.08724 A16 2.09236 0.00002 0.00006 0.00005 0.00011 2.09247 A17 2.09521 -0.00003 0.00021 -0.00008 0.00013 2.09534 A18 2.09560 0.00000 -0.00027 0.00003 -0.00024 2.09536 A19 1.97037 -0.00015 -0.00668 -0.00022 -0.00686 1.96351 A20 1.70955 -0.00056 -0.00106 -0.00505 -0.00623 1.70332 A21 1.86381 0.00050 0.00400 0.00281 0.00681 1.87062 A22 2.15676 0.00057 -0.00274 0.00111 -0.00181 2.15494 A23 2.03215 -0.00059 -0.00030 -0.00173 -0.00215 2.03000 A24 1.95116 0.00008 0.00290 -0.00033 0.00258 1.95374 A25 1.92935 0.00034 -0.00090 0.00051 -0.00036 1.92899 A26 1.81076 0.00071 -0.00044 0.00702 0.00664 1.81739 A27 1.81120 0.00007 0.00057 0.00106 0.00164 1.81284 A28 1.92068 -0.00064 -0.00212 -0.00666 -0.00878 1.91190 A29 1.90261 0.00006 -0.00131 0.00061 -0.00077 1.90184 A30 1.94496 -0.00021 -0.00013 -0.00116 -0.00129 1.94367 A31 1.96107 -0.00001 -0.00098 -0.00059 -0.00155 1.95952 A32 1.89271 0.00018 0.00062 -0.00086 -0.00023 1.89248 A33 1.89811 0.00022 0.00226 0.00481 0.00708 1.90519 A34 1.86260 -0.00021 -0.00029 -0.00271 -0.00302 1.85958 D1 0.00770 -0.00002 0.00033 0.00031 0.00064 0.00834 D2 -3.12670 -0.00002 0.00003 -0.00074 -0.00070 -3.12740 D3 -3.14147 -0.00001 0.00059 0.00105 0.00164 -3.13984 D4 0.00731 0.00000 0.00029 0.00000 0.00030 0.00761 D5 0.00004 -0.00006 -0.00259 -0.00167 -0.00426 -0.00422 D6 3.13618 -0.00004 -0.00303 -0.00187 -0.00491 3.13127 D7 -3.13398 -0.00008 -0.00284 -0.00241 -0.00525 -3.13923 D8 0.00217 -0.00005 -0.00329 -0.00261 -0.00591 -0.00374 D9 -0.00488 0.00012 0.00392 0.00150 0.00542 0.00054 D10 -3.12499 0.00003 0.00464 0.00100 0.00566 -3.11934 D11 3.12953 0.00011 0.00421 0.00254 0.00675 3.13628 D12 0.00942 0.00002 0.00493 0.00204 0.00699 0.01641 D13 -0.00558 -0.00012 -0.00588 -0.00194 -0.00783 -0.01341 D14 3.11501 -0.00025 -0.00899 -0.00103 -0.01003 3.10498 D15 3.11459 -0.00004 -0.00660 -0.00149 -0.00812 3.10648 D16 -0.04800 -0.00017 -0.00971 -0.00058 -0.01031 -0.05831 D17 2.38491 -0.00021 0.00546 0.00026 0.00572 2.39062 D18 -1.80988 -0.00008 0.00530 -0.00114 0.00414 -1.80574 D19 0.27958 -0.00051 0.00415 -0.00583 -0.00168 0.27791 D20 -0.73511 -0.00029 0.00618 -0.00021 0.00598 -0.72913 D21 1.35330 -0.00016 0.00601 -0.00160 0.00440 1.35769 D22 -2.84043 -0.00059 0.00487 -0.00630 -0.00142 -2.84185 D23 0.01336 0.00003 0.00367 0.00059 0.00427 0.01763 D24 -3.12849 0.00004 0.00430 0.00228 0.00658 -3.12192 D25 -3.10809 0.00015 0.00665 -0.00028 0.00636 -3.10173 D26 0.03324 0.00016 0.00727 0.00140 0.00867 0.04191 D27 0.47914 -0.00022 0.00146 -0.00906 -0.00765 0.47149 D28 2.55586 0.00035 0.00294 -0.00121 0.00169 2.55755 D29 -1.58123 -0.00017 0.00161 -0.00965 -0.00804 -1.58928 D30 -2.68319 -0.00035 -0.00160 -0.00816 -0.00981 -2.69300 D31 -0.60647 0.00023 -0.00013 -0.00031 -0.00047 -0.60694 D32 1.53963 -0.00030 -0.00145 -0.00875 -0.01021 1.52942 D33 -0.01062 0.00006 0.00057 0.00122 0.00179 -0.00883 D34 3.13642 0.00003 0.00102 0.00142 0.00244 3.13886 D35 3.13124 0.00005 -0.00005 -0.00046 -0.00051 3.13072 D36 -0.00491 0.00002 0.00039 -0.00026 0.00014 -0.00477 D37 1.27269 -0.00004 -0.01078 -0.01279 -0.02357 1.24912 D38 -0.68310 -0.00027 -0.01259 -0.01332 -0.02592 -0.70902 D39 1.00251 -0.00026 0.00404 0.00321 0.00719 1.00970 D40 -1.11799 -0.00014 0.00461 0.00478 0.00937 -1.10862 D41 -3.13715 -0.00010 0.00344 0.00589 0.00928 -3.12787 D42 -1.03777 -0.00002 0.01050 0.00464 0.01514 -1.02263 D43 3.12492 0.00010 0.01108 0.00621 0.01731 -3.14095 D44 1.10576 0.00014 0.00990 0.00731 0.01722 1.12299 D45 0.02093 0.00025 0.01060 0.01629 0.02686 0.04780 D46 -2.13040 -0.00002 0.00742 0.01248 0.01988 -2.11053 D47 2.14487 0.00038 0.00970 0.01669 0.02634 2.17120 Item Value Threshold Converged? Maximum Force 0.001742 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.038164 0.001800 NO RMS Displacement 0.009405 0.001200 NO Predicted change in Energy=-4.958809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.088084 -1.545554 0.002404 2 6 0 -3.694270 -1.572821 0.044993 3 6 0 -2.958805 -0.375484 0.024991 4 6 0 -3.636989 0.855962 -0.037768 5 6 0 -5.039631 0.871063 -0.095943 6 6 0 -5.763156 -0.321446 -0.070783 7 1 0 -5.651460 -2.477437 0.019900 8 1 0 -3.172542 -2.527291 0.088500 9 1 0 -5.569741 1.820765 -0.163253 10 1 0 -6.850462 -0.300328 -0.113734 11 16 0 -0.833966 0.817897 -1.165549 12 8 0 -1.571687 2.169056 -0.518118 13 8 0 -1.374516 0.458788 -2.472565 14 6 0 -2.914732 2.172485 -0.015802 15 1 0 -3.431934 2.939878 -0.629950 16 1 0 -2.808105 2.540936 1.026987 17 6 0 -1.473401 -0.409826 0.041961 18 1 0 -1.076125 -0.156207 1.041879 19 1 0 -1.074597 -1.409030 -0.211002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394731 0.000000 3 C 2.429692 1.405320 0.000000 4 C 2.806166 2.430867 1.407242 0.000000 5 C 2.419103 2.793283 2.428650 1.403930 0.000000 6 C 1.399828 2.420668 2.806506 2.430631 1.395062 7 H 1.089084 2.156282 3.415937 3.895249 3.405907 8 H 2.154187 1.088626 2.163329 3.417317 3.881862 9 H 3.404635 3.882935 3.417006 2.163821 1.089716 10 H 2.161031 3.406755 3.894855 3.416020 2.156753 11 S 5.004751 3.919474 2.712284 3.021634 4.339874 12 O 5.141431 4.338674 2.948515 2.494077 3.726882 13 O 4.892181 3.980802 3.073071 3.347351 4.387638 14 C 4.306693 3.826054 2.548676 1.501789 2.493054 15 H 4.823049 4.570429 3.412393 2.176105 2.673920 16 H 4.790352 4.321180 3.087428 2.158678 3.004856 17 C 3.789112 2.506955 1.485897 2.507924 3.791792 18 H 4.371111 3.139309 2.150960 2.957727 4.249625 19 H 4.021474 2.637242 2.161978 3.424332 4.575320 6 7 8 9 10 6 C 0.000000 7 H 2.160786 0.000000 8 H 3.406230 2.480368 0.000000 9 H 2.152912 4.302878 4.971472 0.000000 10 H 1.088359 2.489029 4.304342 2.478253 0.000000 11 S 5.176246 5.955901 4.269878 4.943471 6.209265 12 O 4.896031 6.206762 4.998639 4.028854 5.841819 13 O 5.063346 5.755523 4.325346 4.978736 6.010518 14 C 3.786322 5.395621 4.707998 2.682260 4.649125 15 H 4.047653 5.890323 5.520271 2.457730 4.738328 16 H 4.258010 5.855165 5.167252 3.092240 5.070964 17 C 4.292146 4.661724 2.715309 4.668795 5.380429 18 H 4.820123 5.231275 3.305441 5.055032 5.890602 19 H 4.815089 4.705580 2.396160 5.535357 5.882117 11 12 13 14 15 11 S 0.000000 12 O 1.670039 0.000000 13 O 1.459261 2.604564 0.000000 14 C 2.736132 1.433912 3.368191 0.000000 15 H 3.396927 2.016728 3.712682 1.110661 0.000000 16 H 3.416622 2.013548 4.317103 1.111096 1.814871 17 C 1.836916 2.640829 2.662162 2.957888 3.937998 18 H 2.424924 2.843592 3.580303 3.149916 4.234453 19 H 2.434803 3.625481 2.948451 4.031309 4.964429 16 17 18 19 16 H 0.000000 17 C 3.385071 0.000000 18 H 3.205395 1.105436 0.000000 19 H 4.487750 1.105189 1.771801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850116 -0.898874 0.151047 2 6 0 1.634129 -1.423704 -0.286222 3 6 0 0.519377 -0.585756 -0.459703 4 6 0 0.635568 0.790508 -0.190023 5 6 0 1.860016 1.305412 0.264530 6 6 0 2.963656 0.468225 0.429738 7 1 0 3.710201 -1.554085 0.281650 8 1 0 1.546229 -2.489620 -0.489207 9 1 0 1.951042 2.367088 0.492650 10 1 0 3.909792 0.876328 0.780172 11 16 0 -2.128946 -0.395660 0.094129 12 8 0 -1.822539 1.198391 -0.298486 13 8 0 -1.848931 -0.689318 1.495842 14 6 0 -0.502103 1.748461 -0.398359 15 1 0 -0.493925 2.571062 0.347849 16 1 0 -0.468558 2.176057 -1.423332 17 6 0 -0.781823 -1.153381 -0.898532 18 1 0 -0.973553 -0.942346 -1.966565 19 1 0 -0.819939 -2.251852 -0.782978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9931059 0.7788386 0.6524999 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 344.1896792632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002980 -0.000279 -0.000678 Ang= 0.35 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) = -0.772788676554E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9978 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 -0.000013957 0.000042146 0.000027794 2 6 0.000045862 -0.000135640 -0.000148480 3 6 0.000133478 0.000227393 -0.000065870 4 6 0.000251836 0.000278104 0.000188185 5 6 -0.000236146 -0.000033370 0.000128768 6 6 0.000075041 -0.000034354 -0.000019608 7 1 0.000022939 0.000037001 -0.000012331 8 1 -0.000059553 0.000022128 -0.000025510 9 1 -0.000004237 -0.000026183 0.000048253 10 1 0.000013214 -0.000001997 0.000000465 11 16 -0.000358024 -0.000764298 0.000073330 12 8 -0.000427095 0.000134022 0.001143973 13 8 0.000090235 -0.000095183 0.000053609 14 6 0.000342964 -0.000514435 -0.000800466 15 1 -0.000086325 -0.000140212 0.000159116 16 1 0.000108856 0.000371638 -0.000083323 17 6 0.000119892 0.000403281 -0.001238503 18 1 -0.000026205 0.000096559 0.000129387 19 1 0.000007227 0.000133399 0.000441212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238503 RMS 0.000319410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928720 RMS 0.000159436 Search for a local minimum. Step number 10 out of a maximum of 111 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 7 8 9 10 DE= -6.15D-05 DEPred=-4.96D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 2.4000D+00 2.2871D-01 Trust test= 1.24D+00 RLast= 7.62D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00515 0.01569 0.01836 0.01847 0.02014 Eigenvalues --- 0.02017 0.02123 0.02154 0.02205 0.02289 Eigenvalues --- 0.02396 0.04877 0.05446 0.06658 0.07471 Eigenvalues --- 0.07823 0.10185 0.10702 0.11622 0.12892 Eigenvalues --- 0.13409 0.15989 0.15999 0.16000 0.16024 Eigenvalues --- 0.21461 0.21999 0.22473 0.22770 0.24415 Eigenvalues --- 0.24897 0.27379 0.30717 0.33655 0.33685 Eigenvalues --- 0.33692 0.33796 0.37025 0.37266 0.37399 Eigenvalues --- 0.37803 0.39656 0.40296 0.40379 0.41376 Eigenvalues --- 0.42826 0.43097 0.46595 0.48461 0.50436 Eigenvalues --- 0.55938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-7.32485434D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31949 -0.17252 -0.26978 0.12281 Iteration 1 RMS(Cart)= 0.00444790 RMS(Int)= 0.00003741 Iteration 2 RMS(Cart)= 0.00003147 RMS(Int)= 0.00002695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 -0.00004 0.00039 -0.00030 0.00008 2.63574 R2 2.64529 -0.00007 0.00035 -0.00074 -0.00040 2.64489 R3 2.05807 -0.00004 -0.00028 -0.00009 -0.00038 2.05770 R4 2.65567 0.00006 0.00042 -0.00035 0.00007 2.65574 R5 2.05720 -0.00005 0.00014 -0.00029 -0.00015 2.05706 R6 2.65930 -0.00012 -0.00032 -0.00030 -0.00059 2.65871 R7 2.80794 -0.00020 0.00125 -0.00031 0.00095 2.80889 R8 2.65304 0.00018 0.00019 0.00024 0.00043 2.65347 R9 2.83797 -0.00032 0.00027 -0.00040 -0.00012 2.83785 R10 2.63629 -0.00005 0.00031 -0.00028 0.00003 2.63631 R11 2.05926 -0.00002 -0.00013 -0.00004 -0.00017 2.05910 R12 2.05670 -0.00001 -0.00016 -0.00001 -0.00017 2.05653 R13 3.15592 0.00034 0.00290 0.00113 0.00401 3.15992 R14 2.75760 -0.00006 -0.00038 -0.00039 -0.00077 2.75683 R15 3.47127 -0.00093 -0.00167 -0.00208 -0.00376 3.46751 R16 2.70970 -0.00062 -0.00208 -0.00144 -0.00354 2.70616 R17 2.09884 -0.00014 -0.00017 -0.00024 -0.00041 2.09844 R18 2.09967 0.00006 0.00196 -0.00014 0.00182 2.10149 R19 2.08897 0.00013 -0.00011 0.00067 0.00056 2.08953 R20 2.08851 -0.00022 0.00032 -0.00049 -0.00017 2.08834 A1 2.09512 0.00003 -0.00011 0.00005 -0.00005 2.09507 A2 2.09409 -0.00001 -0.00004 0.00001 -0.00004 2.09405 A3 2.09396 -0.00001 0.00015 -0.00005 0.00009 2.09405 A4 2.10123 -0.00004 -0.00021 0.00007 -0.00012 2.10111 A5 2.09128 -0.00003 -0.00039 -0.00014 -0.00054 2.09074 A6 2.09066 0.00006 0.00061 0.00007 0.00067 2.09133 A7 2.08747 0.00004 0.00014 0.00013 0.00028 2.08775 A8 2.09823 -0.00005 -0.00156 0.00022 -0.00140 2.09683 A9 2.09728 0.00001 0.00142 -0.00036 0.00111 2.09839 A10 2.08604 -0.00003 0.00018 -0.00037 -0.00017 2.08587 A11 2.13495 -0.00012 -0.00024 0.00037 0.00019 2.13514 A12 2.06198 0.00015 0.00003 0.00003 0.00003 2.06201 A13 2.10391 -0.00004 -0.00027 0.00015 -0.00010 2.10381 A14 2.09203 0.00003 0.00007 0.00011 0.00017 2.09221 A15 2.08724 0.00000 0.00020 -0.00026 -0.00008 2.08717 A16 2.09247 0.00003 0.00016 -0.00001 0.00016 2.09263 A17 2.09534 -0.00002 -0.00004 0.00000 -0.00005 2.09529 A18 2.09536 -0.00001 -0.00012 0.00001 -0.00011 2.09524 A19 1.96351 0.00017 0.00280 -0.00123 0.00154 1.96505 A20 1.70332 -0.00014 -0.00305 -0.00173 -0.00471 1.69860 A21 1.87062 0.00000 0.00259 0.00012 0.00277 1.87339 A22 2.15494 0.00004 0.00226 -0.00197 0.00024 2.15519 A23 2.03000 0.00009 -0.00166 0.00170 0.00004 2.03004 A24 1.95374 -0.00014 0.00128 -0.00131 -0.00004 1.95371 A25 1.92899 0.00029 0.00220 0.00109 0.00328 1.93227 A26 1.81739 0.00020 0.00304 0.00147 0.00448 1.82187 A27 1.81284 -0.00032 -0.00014 -0.00254 -0.00265 1.81019 A28 1.91190 -0.00015 -0.00518 -0.00056 -0.00574 1.90617 A29 1.90184 0.00015 -0.00079 0.00065 -0.00004 1.90180 A30 1.94367 -0.00017 -0.00075 -0.00105 -0.00186 1.94181 A31 1.95952 0.00004 -0.00080 0.00122 0.00041 1.95993 A32 1.89248 0.00001 -0.00051 -0.00072 -0.00125 1.89123 A33 1.90519 0.00005 0.00507 0.00067 0.00570 1.91088 A34 1.85958 -0.00008 -0.00208 -0.00082 -0.00290 1.85667 D1 0.00834 -0.00001 0.00017 0.00040 0.00056 0.00890 D2 -3.12740 -0.00001 -0.00064 0.00034 -0.00031 -3.12771 D3 -3.13984 -0.00001 0.00082 -0.00005 0.00077 -3.13907 D4 0.00761 0.00000 0.00001 -0.00011 -0.00011 0.00750 D5 -0.00422 0.00001 -0.00040 0.00001 -0.00038 -0.00460 D6 3.13127 0.00001 -0.00108 -0.00010 -0.00117 3.13010 D7 -3.13923 0.00000 -0.00104 0.00047 -0.00058 -3.13981 D8 -0.00374 0.00001 -0.00172 0.00035 -0.00138 -0.00512 D9 0.00054 -0.00001 0.00033 -0.00101 -0.00068 -0.00014 D10 -3.11934 -0.00005 0.00039 -0.00050 -0.00014 -3.11948 D11 3.13628 -0.00001 0.00113 -0.00095 0.00019 3.13647 D12 0.01641 -0.00005 0.00119 -0.00044 0.00073 0.01714 D13 -0.01341 0.00003 -0.00059 0.00121 0.00062 -0.01279 D14 3.10498 0.00002 0.00101 0.00262 0.00365 3.10863 D15 3.10648 0.00007 -0.00068 0.00070 0.00005 3.10653 D16 -0.05831 0.00006 0.00092 0.00212 0.00307 -0.05524 D17 2.39062 -0.00007 -0.00067 -0.00011 -0.00078 2.38984 D18 -1.80574 -0.00006 -0.00228 -0.00123 -0.00350 -1.80923 D19 0.27791 -0.00026 -0.00602 -0.00218 -0.00820 0.26970 D20 -0.72913 -0.00011 -0.00060 0.00040 -0.00022 -0.72936 D21 1.35769 -0.00011 -0.00221 -0.00072 -0.00294 1.35475 D22 -2.84185 -0.00030 -0.00594 -0.00167 -0.00765 -2.84950 D23 0.01763 -0.00003 0.00037 -0.00080 -0.00045 0.01719 D24 -3.12192 -0.00003 0.00121 -0.00071 0.00049 -3.12142 D25 -3.10173 -0.00002 -0.00119 -0.00217 -0.00335 -3.10507 D26 0.04191 -0.00002 -0.00035 -0.00208 -0.00241 0.03950 D27 0.47149 -0.00020 -0.00566 -0.00956 -0.01516 0.45633 D28 2.55755 0.00002 -0.00180 -0.00737 -0.00915 2.54840 D29 -1.58928 -0.00006 -0.00600 -0.00822 -0.01420 -1.60348 D30 -2.69300 -0.00021 -0.00407 -0.00816 -0.01217 -2.70517 D31 -0.60694 0.00001 -0.00021 -0.00597 -0.00616 -0.61310 D32 1.52942 -0.00007 -0.00441 -0.00683 -0.01122 1.51820 D33 -0.00883 0.00001 0.00013 0.00019 0.00033 -0.00851 D34 3.13886 0.00001 0.00081 0.00030 0.00112 3.13998 D35 3.13072 0.00002 -0.00072 0.00010 -0.00061 3.13011 D36 -0.00477 0.00001 -0.00004 0.00022 0.00018 -0.00459 D37 1.24912 -0.00009 -0.00490 -0.01124 -0.01620 1.23292 D38 -0.70902 -0.00007 -0.00727 -0.01012 -0.01743 -0.72645 D39 1.00970 -0.00002 0.00103 0.00293 0.00392 1.01362 D40 -1.10862 0.00009 0.00274 0.00425 0.00696 -1.10166 D41 -3.12787 0.00015 0.00278 0.00527 0.00804 -3.11984 D42 -1.02263 -0.00015 -0.00155 0.00494 0.00335 -1.01927 D43 -3.14095 -0.00004 0.00015 0.00626 0.00639 -3.13456 D44 1.12299 0.00002 0.00019 0.00728 0.00747 1.13046 D45 0.04780 0.00010 0.00880 0.01387 0.02268 0.07048 D46 -2.11053 0.00008 0.00591 0.01335 0.01928 -2.09125 D47 2.17120 0.00029 0.01049 0.01439 0.02491 2.19611 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.022099 0.001800 NO RMS Displacement 0.004447 0.001200 NO Predicted change in Energy=-1.822574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.087708 -1.545708 0.001881 2 6 0 -3.693803 -1.572867 0.042975 3 6 0 -2.958637 -0.375284 0.024235 4 6 0 -3.636672 0.855984 -0.036547 5 6 0 -5.039602 0.870982 -0.093311 6 6 0 -5.762829 -0.321745 -0.069196 7 1 0 -5.650828 -2.477519 0.019103 8 1 0 -3.172487 -2.527534 0.085135 9 1 0 -5.569994 1.820498 -0.159565 10 1 0 -6.850049 -0.300743 -0.112080 11 16 0 -0.833764 0.815341 -1.165927 12 8 0 -1.568311 2.165011 -0.506424 13 8 0 -1.377566 0.463918 -2.473228 14 6 0 -2.914379 2.172464 -0.017771 15 1 0 -3.428720 2.936769 -0.637756 16 1 0 -2.815019 2.551727 1.022885 17 6 0 -1.472756 -0.411367 0.039825 18 1 0 -1.076012 -0.156052 1.039853 19 1 0 -1.075070 -1.412467 -0.206937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394775 0.000000 3 C 2.429678 1.405356 0.000000 4 C 2.806262 2.430824 1.406928 0.000000 5 C 2.419043 2.793233 2.428459 1.404158 0.000000 6 C 1.399617 2.420488 2.806259 2.430772 1.395076 7 H 1.088885 2.156134 3.415745 3.895146 3.405685 8 H 2.153831 1.088548 2.163706 3.417378 3.881737 9 H 3.404411 3.882788 3.416786 2.164060 1.089626 10 H 2.160734 3.406499 3.894512 3.416066 2.156619 11 S 5.003436 3.917244 2.710933 3.022159 4.340815 12 O 5.139452 4.334892 2.944096 2.492479 3.727605 13 O 4.891821 3.980543 3.072680 3.345847 4.386367 14 C 4.306803 3.826055 2.548479 1.501726 2.493218 15 H 4.822238 4.568422 3.410117 2.175859 2.675600 16 H 4.795471 4.329523 3.096017 2.161726 3.003260 17 C 3.788938 2.506420 1.486401 2.508893 3.792696 18 H 4.370610 3.139102 2.150307 2.956321 4.248401 19 H 4.020276 2.635515 2.162640 3.425888 4.576523 6 7 8 9 10 6 C 0.000000 7 H 2.160486 0.000000 8 H 3.405760 2.479726 0.000000 9 H 2.152802 4.302488 4.971248 0.000000 10 H 1.088268 2.488713 4.303715 2.477995 0.000000 11 S 5.176048 5.954102 4.267270 4.945198 6.209019 12 O 4.895825 6.204531 4.994327 4.031435 5.842277 13 O 5.062329 5.755392 4.326170 4.976927 6.008976 14 C 3.786475 5.395540 4.708205 2.682588 4.649209 15 H 4.048362 5.889290 5.517865 2.461662 4.739547 16 H 4.258999 5.860265 5.177457 3.085899 5.070128 17 C 4.292394 4.661084 2.714646 4.669940 5.380576 18 H 4.819097 5.230687 3.306149 5.053833 5.889600 19 H 4.814949 4.703508 2.393289 5.537025 5.881777 11 12 13 14 15 11 S 0.000000 12 O 1.672159 0.000000 13 O 1.458854 2.607378 0.000000 14 C 2.736605 1.432039 3.363063 0.000000 15 H 3.393114 2.018410 3.700160 1.110446 0.000000 16 H 3.425100 2.010626 4.318336 1.112061 1.811799 17 C 1.834927 2.635382 2.662822 2.959354 3.936359 18 H 2.422344 2.832077 3.580088 3.149627 4.232629 19 H 2.437421 3.623718 2.957769 4.033680 4.963983 16 17 18 19 16 H 0.000000 17 C 3.398235 0.000000 18 H 3.218151 1.105734 0.000000 19 H 4.500524 1.105101 1.770047 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849326 -0.899817 0.150168 2 6 0 1.632524 -1.423905 -0.285862 3 6 0 0.518457 -0.584941 -0.459126 4 6 0 0.635595 0.791004 -0.189870 5 6 0 1.861012 1.305210 0.263568 6 6 0 2.964010 0.467072 0.428357 7 1 0 3.708936 -1.555489 0.279921 8 1 0 1.544330 -2.489761 -0.488618 9 1 0 1.953026 2.366658 0.491925 10 1 0 3.910373 0.874368 0.778834 11 16 0 -2.128500 -0.397201 0.095429 12 8 0 -1.820899 1.196146 -0.307984 13 8 0 -1.848200 -0.684284 1.498022 14 6 0 -0.502701 1.749089 -0.393676 15 1 0 -0.496885 2.566243 0.358197 16 1 0 -0.467604 2.190199 -1.413906 17 6 0 -0.783180 -1.153632 -0.896986 18 1 0 -0.975363 -0.939557 -1.964639 19 1 0 -0.818269 -2.252817 -0.788317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9931939 0.7790259 0.6527578 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 344.2139066081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000191 -0.000066 0.000110 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773073270842E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9978 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 0.000155357 -0.000052241 0.000049056 2 6 -0.000113611 -0.000108496 -0.000026712 3 6 0.000407634 -0.000202312 -0.000165107 4 6 0.000038481 0.000443661 0.000212230 5 6 -0.000066064 -0.000079039 0.000104292 6 6 0.000018389 0.000175994 -0.000054596 7 1 -0.000029989 -0.000054457 -0.000035408 8 1 0.000006246 0.000023882 -0.000049153 9 1 0.000006692 0.000011511 0.000075217 10 1 -0.000052134 0.000007810 0.000037558 11 16 -0.000242610 -0.000081493 0.000406253 12 8 0.000647060 -0.000009893 0.000269635 13 8 -0.000104397 -0.000115386 -0.000153096 14 6 -0.000271381 -0.000149873 0.000069380 15 1 -0.000065404 -0.000190860 -0.000208643 16 1 -0.000054601 -0.000081415 -0.000225806 17 6 -0.000301056 0.000082891 -0.000639245 18 1 0.000010924 0.000139438 0.000191100 19 1 0.000010464 0.000240278 0.000143043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647060 RMS 0.000199222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444244 RMS 0.000113705 Search for a local minimum. Step number 11 out of a maximum of 111 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 7 8 9 10 11 DE= -2.85D-05 DEPred=-1.82D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 2.4000D+00 1.7834D-01 Trust test= 1.56D+00 RLast= 5.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00303 0.01128 0.01794 0.01849 0.02012 Eigenvalues --- 0.02038 0.02123 0.02154 0.02205 0.02289 Eigenvalues --- 0.02365 0.04876 0.05811 0.06652 0.07828 Eigenvalues --- 0.07981 0.10137 0.10508 0.11935 0.13048 Eigenvalues --- 0.13335 0.15999 0.16000 0.16007 0.16047 Eigenvalues --- 0.21651 0.21999 0.22739 0.24046 0.24533 Eigenvalues --- 0.24887 0.29650 0.32750 0.33660 0.33685 Eigenvalues --- 0.33763 0.33847 0.37027 0.37364 0.37659 Eigenvalues --- 0.38207 0.39676 0.40173 0.40385 0.41271 Eigenvalues --- 0.42183 0.43608 0.47841 0.48451 0.50514 Eigenvalues --- 0.56073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.80536166D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87905 -0.82965 -0.17729 0.16609 -0.03820 Iteration 1 RMS(Cart)= 0.00776835 RMS(Int)= 0.00007870 Iteration 2 RMS(Cart)= 0.00008196 RMS(Int)= 0.00003608 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63574 -0.00005 -0.00017 0.00033 0.00016 2.63591 R2 2.64489 0.00016 -0.00075 0.00100 0.00026 2.64515 R3 2.05770 0.00006 -0.00034 0.00025 -0.00009 2.05761 R4 2.65574 0.00008 -0.00020 0.00044 0.00023 2.65597 R5 2.05706 -0.00002 -0.00023 0.00013 -0.00010 2.05696 R6 2.65871 0.00008 -0.00068 0.00074 0.00006 2.65876 R7 2.80889 -0.00034 0.00067 -0.00018 0.00052 2.80941 R8 2.65347 0.00001 0.00020 0.00007 0.00025 2.65373 R9 2.83785 -0.00031 -0.00026 0.00004 -0.00025 2.83760 R10 2.63631 -0.00006 -0.00023 0.00027 0.00005 2.63636 R11 2.05910 0.00000 -0.00018 0.00008 -0.00010 2.05900 R12 2.05653 0.00005 -0.00017 0.00022 0.00005 2.05657 R13 3.15992 -0.00018 0.00313 0.00085 0.00398 3.16390 R14 2.75683 0.00020 -0.00070 0.00068 -0.00002 2.75682 R15 3.46751 -0.00044 -0.00317 -0.00158 -0.00473 3.46279 R16 2.70616 0.00027 -0.00165 0.00088 -0.00080 2.70536 R17 2.09844 0.00002 -0.00024 0.00016 -0.00009 2.09835 R18 2.10149 -0.00024 0.00134 0.00002 0.00136 2.10285 R19 2.08953 0.00021 0.00056 0.00074 0.00130 2.09084 R20 2.08834 -0.00025 -0.00027 -0.00026 -0.00053 2.08781 A1 2.09507 0.00001 -0.00001 -0.00012 -0.00013 2.09494 A2 2.09405 -0.00001 0.00000 -0.00006 -0.00006 2.09399 A3 2.09405 0.00000 0.00001 0.00018 0.00019 2.09424 A4 2.10111 -0.00003 -0.00002 -0.00014 -0.00017 2.10094 A5 2.09074 0.00003 -0.00044 0.00014 -0.00029 2.09045 A6 2.09133 0.00000 0.00045 -0.00001 0.00046 2.09178 A7 2.08775 0.00001 0.00015 0.00027 0.00041 2.08816 A8 2.09683 0.00010 -0.00099 -0.00004 -0.00099 2.09584 A9 2.09839 -0.00011 0.00084 -0.00021 0.00058 2.09897 A10 2.08587 0.00000 -0.00017 -0.00019 -0.00035 2.08552 A11 2.13514 -0.00003 0.00017 0.00115 0.00121 2.13635 A12 2.06201 0.00003 0.00006 -0.00093 -0.00080 2.06121 A13 2.10381 0.00000 -0.00002 0.00015 0.00011 2.10392 A14 2.09221 -0.00001 0.00014 -0.00023 -0.00008 2.09212 A15 2.08717 0.00001 -0.00012 0.00009 -0.00002 2.08714 A16 2.09263 0.00001 0.00009 0.00006 0.00015 2.09278 A17 2.09529 0.00000 -0.00005 0.00011 0.00006 2.09535 A18 2.09524 -0.00001 -0.00004 -0.00017 -0.00021 2.09503 A19 1.96505 0.00010 0.00085 -0.00089 -0.00002 1.96503 A20 1.69860 0.00007 -0.00390 -0.00143 -0.00544 1.69316 A21 1.87339 -0.00014 0.00182 0.00124 0.00305 1.87643 A22 2.15519 -0.00025 -0.00019 -0.00190 -0.00229 2.15290 A23 2.03004 0.00018 0.00030 0.00065 0.00076 2.03081 A24 1.95371 -0.00021 -0.00064 -0.00100 -0.00161 1.95210 A25 1.93227 -0.00005 0.00233 -0.00018 0.00220 1.93446 A26 1.82187 0.00007 0.00407 0.00059 0.00473 1.82660 A27 1.81019 -0.00011 -0.00216 -0.00048 -0.00260 1.80759 A28 1.90617 0.00014 -0.00430 0.00053 -0.00379 1.90238 A29 1.90180 0.00021 0.00037 0.00024 0.00058 1.90238 A30 1.94181 -0.00008 -0.00157 -0.00094 -0.00250 1.93931 A31 1.95993 -0.00001 0.00058 0.00041 0.00098 1.96091 A32 1.89123 -0.00007 -0.00110 -0.00042 -0.00153 1.88970 A33 1.91088 -0.00008 0.00402 0.00117 0.00520 1.91608 A34 1.85667 0.00002 -0.00229 -0.00047 -0.00276 1.85391 D1 0.00890 -0.00001 0.00047 -0.00041 0.00006 0.00896 D2 -3.12771 0.00000 -0.00019 -0.00023 -0.00041 -3.12812 D3 -3.13907 -0.00001 0.00054 -0.00013 0.00042 -3.13865 D4 0.00750 0.00000 -0.00011 0.00006 -0.00006 0.00745 D5 -0.00460 0.00002 -0.00031 0.00103 0.00072 -0.00388 D6 3.13010 0.00003 -0.00080 0.00100 0.00019 3.13029 D7 -3.13981 0.00003 -0.00038 0.00075 0.00037 -3.13945 D8 -0.00512 0.00003 -0.00087 0.00071 -0.00016 -0.00527 D9 -0.00014 -0.00003 -0.00071 -0.00076 -0.00147 -0.00161 D10 -3.11948 -0.00004 -0.00036 -0.00152 -0.00188 -3.12136 D11 3.13647 -0.00004 -0.00005 -0.00095 -0.00100 3.13547 D12 0.01714 -0.00005 0.00029 -0.00171 -0.00141 0.01573 D13 -0.01279 0.00005 0.00078 0.00131 0.00209 -0.01070 D14 3.10863 0.00007 0.00326 0.00258 0.00585 3.11448 D15 3.10653 0.00006 0.00041 0.00207 0.00248 3.10901 D16 -0.05524 0.00008 0.00289 0.00334 0.00624 -0.04901 D17 2.38984 -0.00002 -0.00076 0.00084 0.00010 2.38995 D18 -1.80923 -0.00002 -0.00285 -0.00010 -0.00295 -1.81218 D19 0.26970 -0.00005 -0.00645 -0.00107 -0.00752 0.26218 D20 -0.72936 -0.00004 -0.00040 0.00007 -0.00030 -0.72966 D21 1.35475 -0.00003 -0.00249 -0.00087 -0.00336 1.35140 D22 -2.84950 -0.00007 -0.00610 -0.00184 -0.00792 -2.85742 D23 0.01719 -0.00003 -0.00063 -0.00070 -0.00133 0.01585 D24 -3.12142 -0.00005 0.00015 -0.00144 -0.00129 -3.12271 D25 -3.10507 -0.00005 -0.00300 -0.00194 -0.00495 -3.11002 D26 0.03950 -0.00007 -0.00222 -0.00268 -0.00491 0.03460 D27 0.45633 -0.00018 -0.01301 -0.01176 -0.02479 0.43154 D28 2.54840 -0.00012 -0.00784 -0.01129 -0.01916 2.52925 D29 -1.60348 -0.00012 -0.01215 -0.01144 -0.02358 -1.62706 D30 -2.70517 -0.00015 -0.01056 -0.01050 -0.02108 -2.72625 D31 -0.61310 -0.00009 -0.00540 -0.01003 -0.01545 -0.62855 D32 1.51820 -0.00010 -0.00971 -0.01018 -0.01987 1.49833 D33 -0.00851 -0.00001 0.00039 -0.00047 -0.00008 -0.00859 D34 3.13998 -0.00001 0.00088 -0.00044 0.00044 3.14042 D35 3.13011 0.00001 -0.00038 0.00026 -0.00013 3.12998 D36 -0.00459 0.00001 0.00011 0.00029 0.00040 -0.00419 D37 1.23292 -0.00004 -0.01399 -0.01106 -0.02504 1.20788 D38 -0.72645 0.00005 -0.01432 -0.01146 -0.02574 -0.75219 D39 1.01362 0.00010 0.00336 0.00318 0.00650 1.02012 D40 -1.10166 0.00010 0.00571 0.00442 0.01011 -1.09155 D41 -3.11984 0.00016 0.00687 0.00459 0.01145 -3.10839 D42 -1.01927 -0.00001 0.00351 0.00436 0.00787 -1.01141 D43 -3.13456 0.00000 0.00586 0.00561 0.01148 -3.12308 D44 1.13046 0.00006 0.00702 0.00577 0.01281 1.14327 D45 0.07048 0.00007 0.01901 0.01605 0.03506 0.10554 D46 -2.09125 0.00017 0.01653 0.01647 0.03300 -2.05824 D47 2.19611 0.00003 0.02055 0.01586 0.03639 2.23250 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.034115 0.001800 NO RMS Displacement 0.007771 0.001200 NO Predicted change in Energy=-1.568834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.087528 -1.546176 0.001023 2 6 0 -3.693469 -1.573747 0.039453 3 6 0 -2.958215 -0.376049 0.022569 4 6 0 -3.635754 0.855659 -0.035424 5 6 0 -5.038950 0.870961 -0.088757 6 6 0 -5.762414 -0.321672 -0.065573 7 1 0 -5.650755 -2.477888 0.017169 8 1 0 -3.172596 -2.528727 0.078505 9 1 0 -5.569270 1.820689 -0.151630 10 1 0 -6.849733 -0.300105 -0.106204 11 16 0 -0.832032 0.812645 -1.164040 12 8 0 -1.560729 2.160234 -0.488643 13 8 0 -1.382624 0.474239 -2.471922 14 6 0 -2.914114 2.172414 -0.022042 15 1 0 -3.422999 2.928960 -0.655809 16 1 0 -2.829135 2.566685 1.015074 17 6 0 -1.472092 -0.413669 0.037736 18 1 0 -1.077100 -0.157057 1.038889 19 1 0 -1.074696 -1.415989 -0.203222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394861 0.000000 3 C 2.429740 1.405476 0.000000 4 C 2.806740 2.431245 1.406957 0.000000 5 C 2.419292 2.793449 2.428351 1.404293 0.000000 6 C 1.399755 2.420590 2.806111 2.430988 1.395103 7 H 1.088840 2.156139 3.415777 3.895579 3.405924 8 H 2.153689 1.088495 2.164050 3.417831 3.881899 9 H 3.404579 3.882955 3.416667 2.164087 1.089576 10 H 2.160916 3.406668 3.894389 3.416206 2.156533 11 S 5.003065 3.915493 2.709554 3.022661 4.342556 12 O 5.139607 4.332445 2.940584 2.492599 3.730973 13 O 4.891201 3.980107 3.070498 3.340448 4.382417 14 C 4.307224 3.826866 2.549236 1.501595 2.492621 15 H 4.819640 4.564090 3.405776 2.174561 2.677351 16 H 4.800444 4.340747 3.108281 2.163744 2.996198 17 C 3.788839 2.506053 1.486676 2.509578 3.793251 18 H 4.369250 3.138673 2.149292 2.954057 4.245546 19 H 4.020135 2.634720 2.163353 3.427471 4.578051 6 7 8 9 10 6 C 0.000000 7 H 2.160690 0.000000 8 H 3.405732 2.479439 0.000000 9 H 2.152771 4.302662 4.971361 0.000000 10 H 1.088292 2.489078 4.303744 2.477784 0.000000 11 S 5.177062 5.953399 4.264613 4.947984 6.210471 12 O 4.898266 6.204542 4.990604 4.036988 5.845776 13 O 5.060291 5.755656 4.327410 4.972392 6.007121 14 C 3.786183 5.395930 4.709316 2.681485 4.648606 15 H 4.048191 5.886409 5.512556 2.467578 4.740404 16 H 4.256117 5.865583 5.192143 3.070187 5.063690 17 C 4.292552 4.660757 2.714194 4.670662 5.380766 18 H 4.816544 5.229578 3.307304 5.050585 5.886849 19 H 4.815722 4.702820 2.391389 5.538948 5.882658 11 12 13 14 15 11 S 0.000000 12 O 1.674262 0.000000 13 O 1.458844 2.609156 0.000000 14 C 2.736457 1.431613 3.351294 0.000000 15 H 3.383813 2.021617 3.672472 1.110399 0.000000 16 H 3.437094 2.008787 4.316233 1.112780 1.809908 17 C 1.832427 2.628670 2.663601 2.961559 3.931948 18 H 2.419355 2.817284 3.580178 3.150656 4.230691 19 H 2.439030 3.620367 2.968969 4.036449 4.959631 16 17 18 19 16 H 0.000000 17 C 3.417494 0.000000 18 H 3.238667 1.106424 0.000000 19 H 4.519291 1.104821 1.768545 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849410 -0.900029 0.149561 2 6 0 1.631593 -1.424636 -0.283276 3 6 0 0.517675 -0.585315 -0.456745 4 6 0 0.635072 0.791009 -0.189390 5 6 0 1.861858 1.305756 0.260133 6 6 0 2.964989 0.467624 0.424296 7 1 0 3.708956 -1.555745 0.279137 8 1 0 1.543001 -2.490858 -0.483635 9 1 0 1.954731 2.367625 0.485929 10 1 0 3.912087 0.875556 0.772113 11 16 0 -2.128318 -0.399970 0.096474 12 8 0 -1.821498 1.191595 -0.322973 13 8 0 -1.845843 -0.673649 1.501299 14 6 0 -0.504371 1.749002 -0.386129 15 1 0 -0.503366 2.554778 0.377880 16 1 0 -0.464056 2.209500 -1.398353 17 6 0 -0.784049 -1.155326 -0.893560 18 1 0 -0.975837 -0.938510 -1.961447 19 1 0 -0.816764 -2.254905 -0.791167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946376 0.7790459 0.6529274 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 344.2392581004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000808 -0.000121 -0.000040 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773326884827E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9978 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 0.000198618 0.000094058 0.000059399 2 6 -0.000272037 0.000050733 0.000058457 3 6 0.000379249 -0.000373959 -0.000249714 4 6 0.000046505 0.000181477 0.000179823 5 6 -0.000011784 -0.000166037 0.000133301 6 6 0.000093872 0.000113801 -0.000064809 7 1 -0.000047066 -0.000046616 -0.000051820 8 1 0.000042508 0.000037025 -0.000051448 9 1 -0.000004860 0.000024353 0.000060872 10 1 -0.000037115 -0.000010473 0.000056650 11 16 -0.000164983 0.000630384 0.000386749 12 8 0.000742812 -0.000118680 -0.000148745 13 8 -0.000159640 -0.000107694 -0.000168946 14 6 -0.000296194 0.000225978 0.000531491 15 1 0.000098208 -0.000218349 -0.000455060 16 1 -0.000068111 -0.000387796 -0.000393256 17 6 -0.000567702 -0.000277553 0.000115860 18 1 0.000018251 0.000125601 0.000138778 19 1 0.000009470 0.000223746 -0.000137581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742812 RMS 0.000243475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562124 RMS 0.000141728 Search for a local minimum. Step number 12 out of a maximum of 111 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 7 8 9 10 11 12 DE= -2.54D-05 DEPred=-1.57D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 2.4000D+00 2.7907D-01 Trust test= 1.62D+00 RLast= 9.30D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00968 0.01779 0.01848 0.02011 Eigenvalues --- 0.02044 0.02123 0.02154 0.02205 0.02289 Eigenvalues --- 0.02487 0.04897 0.06116 0.06696 0.07831 Eigenvalues --- 0.08754 0.10057 0.10582 0.12342 0.13124 Eigenvalues --- 0.13327 0.15999 0.16000 0.16028 0.16069 Eigenvalues --- 0.21752 0.22000 0.22738 0.24185 0.24700 Eigenvalues --- 0.25187 0.29809 0.33634 0.33680 0.33687 Eigenvalues --- 0.33771 0.34811 0.37119 0.37372 0.37713 Eigenvalues --- 0.39072 0.39655 0.39964 0.40604 0.41778 Eigenvalues --- 0.42071 0.45162 0.48223 0.48641 0.49550 Eigenvalues --- 0.56401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.66139087D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.42962 -1.67668 0.04900 0.21681 -0.01876 Iteration 1 RMS(Cart)= 0.01484594 RMS(Int)= 0.00024550 Iteration 2 RMS(Cart)= 0.00026812 RMS(Int)= 0.00009192 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00015 0.00017 -0.00048 -0.00029 2.63562 R2 2.64515 -0.00003 0.00074 -0.00131 -0.00054 2.64461 R3 2.05761 0.00006 0.00011 -0.00023 -0.00012 2.05749 R4 2.65597 -0.00004 0.00050 -0.00061 -0.00012 2.65585 R5 2.05696 -0.00001 -0.00009 -0.00011 -0.00020 2.05676 R6 2.65876 -0.00002 0.00051 -0.00058 -0.00010 2.65867 R7 2.80941 -0.00039 -0.00017 0.00017 0.00009 2.80950 R8 2.65373 -0.00005 0.00040 -0.00008 0.00031 2.65403 R9 2.83760 -0.00013 -0.00053 0.00065 0.00004 2.83764 R10 2.63636 -0.00015 0.00007 -0.00047 -0.00039 2.63597 R11 2.05900 0.00002 -0.00004 -0.00001 -0.00005 2.05895 R12 2.05657 0.00003 0.00020 -0.00022 -0.00002 2.05655 R13 3.16390 -0.00056 0.00298 0.00061 0.00357 3.16746 R14 2.75682 0.00024 0.00038 0.00019 0.00057 2.75738 R15 3.46279 0.00014 -0.00507 -0.00034 -0.00533 3.45746 R16 2.70536 0.00024 -0.00054 -0.00059 -0.00123 2.70413 R17 2.09835 0.00007 -0.00006 0.00027 0.00021 2.09856 R18 2.10285 -0.00051 0.00070 -0.00039 0.00031 2.10316 R19 2.09084 0.00016 0.00172 0.00044 0.00215 2.09299 R20 2.08781 -0.00017 -0.00092 0.00003 -0.00089 2.08692 A1 2.09494 0.00002 -0.00013 -0.00001 -0.00013 2.09481 A2 2.09399 0.00001 -0.00006 0.00022 0.00016 2.09415 A3 2.09424 -0.00003 0.00020 -0.00022 -0.00003 2.09421 A4 2.10094 0.00001 -0.00021 0.00030 0.00007 2.10101 A5 2.09045 0.00005 -0.00012 -0.00002 -0.00012 2.09033 A6 2.09178 -0.00006 0.00032 -0.00029 0.00005 2.09184 A7 2.08816 -0.00002 0.00050 -0.00013 0.00036 2.08852 A8 2.09584 0.00023 -0.00065 0.00001 -0.00053 2.09531 A9 2.09897 -0.00020 0.00017 0.00015 0.00021 2.09919 A10 2.08552 -0.00002 -0.00050 -0.00034 -0.00078 2.08474 A11 2.13635 0.00007 0.00161 0.00158 0.00294 2.13928 A12 2.06121 -0.00005 -0.00104 -0.00123 -0.00209 2.05912 A13 2.10392 0.00002 0.00022 0.00027 0.00044 2.10436 A14 2.09212 -0.00002 -0.00021 0.00001 -0.00018 2.09194 A15 2.08714 0.00000 -0.00001 -0.00028 -0.00026 2.08688 A16 2.09278 -0.00001 0.00016 -0.00009 0.00007 2.09285 A17 2.09535 -0.00001 0.00008 -0.00017 -0.00008 2.09527 A18 2.09503 0.00002 -0.00024 0.00026 0.00001 2.09504 A19 1.96503 0.00005 0.00064 -0.00178 -0.00109 1.96393 A20 1.69316 0.00021 -0.00543 -0.00156 -0.00723 1.68593 A21 1.87643 -0.00022 0.00251 0.00086 0.00337 1.87980 A22 2.15290 -0.00038 -0.00311 -0.00205 -0.00568 2.14721 A23 2.03081 0.00027 0.00149 0.00094 0.00196 2.03276 A24 1.95210 -0.00015 -0.00267 -0.00100 -0.00357 1.94853 A25 1.93446 -0.00021 0.00236 -0.00002 0.00246 1.93692 A26 1.82660 -0.00015 0.00431 0.00043 0.00494 1.83154 A27 1.80759 -0.00003 -0.00335 -0.00141 -0.00465 1.80294 A28 1.90238 0.00032 -0.00235 0.00112 -0.00126 1.90112 A29 1.90238 0.00014 0.00092 0.00049 0.00138 1.90375 A30 1.93931 0.00001 -0.00287 -0.00105 -0.00392 1.93539 A31 1.96091 -0.00002 0.00156 0.00066 0.00222 1.96313 A32 1.88970 -0.00011 -0.00180 -0.00049 -0.00231 1.88739 A33 1.91608 -0.00012 0.00473 0.00028 0.00503 1.92111 A34 1.85391 0.00009 -0.00264 0.00005 -0.00259 1.85132 D1 0.00896 0.00000 -0.00016 -0.00022 -0.00038 0.00858 D2 -3.12812 0.00000 -0.00037 -0.00037 -0.00073 -3.12885 D3 -3.13865 -0.00001 0.00011 -0.00036 -0.00025 -3.13890 D4 0.00745 -0.00001 -0.00010 -0.00050 -0.00060 0.00685 D5 -0.00388 0.00004 0.00184 0.00028 0.00212 -0.00176 D6 3.13029 0.00004 0.00140 0.00048 0.00187 3.13216 D7 -3.13945 0.00004 0.00157 0.00041 0.00199 -3.13746 D8 -0.00527 0.00004 0.00113 0.00061 0.00174 -0.00353 D9 -0.00161 -0.00005 -0.00283 -0.00033 -0.00316 -0.00478 D10 -3.12136 -0.00005 -0.00355 -0.00189 -0.00542 -3.12678 D11 3.13547 -0.00005 -0.00262 -0.00019 -0.00281 3.13266 D12 0.01573 -0.00005 -0.00335 -0.00174 -0.00507 0.01066 D13 -0.01070 0.00007 0.00411 0.00084 0.00494 -0.00575 D14 3.11448 0.00012 0.00903 0.00202 0.01108 3.12556 D15 3.10901 0.00008 0.00483 0.00239 0.00720 3.11620 D16 -0.04901 0.00012 0.00974 0.00358 0.01333 -0.03567 D17 2.38995 0.00008 -0.00054 0.00359 0.00309 2.39303 D18 -1.81218 0.00003 -0.00392 0.00265 -0.00127 -1.81346 D19 0.26218 0.00014 -0.00819 0.00244 -0.00575 0.25643 D20 -0.72966 0.00007 -0.00127 0.00203 0.00081 -0.72885 D21 1.35140 0.00003 -0.00466 0.00110 -0.00354 1.34785 D22 -2.85742 0.00014 -0.00893 0.00088 -0.00803 -2.86545 D23 0.01585 -0.00004 -0.00247 -0.00079 -0.00324 0.01261 D24 -3.12271 -0.00004 -0.00306 -0.00018 -0.00324 -3.12595 D25 -3.11002 -0.00008 -0.00720 -0.00195 -0.00915 -3.11917 D26 0.03460 -0.00009 -0.00779 -0.00134 -0.00914 0.02546 D27 0.43154 -0.00012 -0.03011 -0.01487 -0.04506 0.38649 D28 2.52925 -0.00025 -0.02532 -0.01439 -0.03981 2.48944 D29 -1.62706 -0.00010 -0.02853 -0.01365 -0.04218 -1.66924 D30 -2.72625 -0.00008 -0.02526 -0.01369 -0.03899 -2.76524 D31 -0.62855 -0.00020 -0.02047 -0.01321 -0.03375 -0.66230 D32 1.49833 -0.00005 -0.02368 -0.01248 -0.03611 1.46222 D33 -0.00859 -0.00002 -0.00052 0.00023 -0.00030 -0.00889 D34 3.14042 -0.00002 -0.00008 0.00003 -0.00005 3.14037 D35 3.12998 -0.00001 0.00007 -0.00037 -0.00030 3.12968 D36 -0.00419 -0.00001 0.00052 -0.00057 -0.00005 -0.00425 D37 1.20788 -0.00002 -0.02764 -0.01374 -0.04137 1.16651 D38 -0.75219 0.00011 -0.02795 -0.01339 -0.04122 -0.79342 D39 1.02012 0.00013 0.00709 0.00196 0.00900 1.02912 D40 -1.09155 0.00010 0.01110 0.00323 0.01431 -1.07724 D41 -3.10839 0.00012 0.01271 0.00330 0.01599 -3.09240 D42 -1.01141 0.00005 0.00791 0.00429 0.01220 -0.99921 D43 -3.12308 0.00003 0.01192 0.00556 0.01751 -3.10557 D44 1.14327 0.00005 0.01353 0.00563 0.01919 1.16246 D45 0.10554 0.00006 0.03970 0.02018 0.05985 0.16539 D46 -2.05824 0.00019 0.03883 0.02052 0.05935 -1.99890 D47 2.23250 -0.00008 0.04110 0.01968 0.06070 2.29320 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.071936 0.001800 NO RMS Displacement 0.014854 0.001200 NO Predicted change in Energy=-1.629080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.087875 -1.546652 -0.000064 2 6 0 -3.693850 -1.575430 0.032838 3 6 0 -2.957722 -0.378303 0.019128 4 6 0 -3.633909 0.854312 -0.033920 5 6 0 -5.037530 0.870433 -0.079519 6 6 0 -5.761809 -0.321484 -0.057433 7 1 0 -5.651841 -2.477888 0.013338 8 1 0 -3.173717 -2.530938 0.065408 9 1 0 -5.567577 1.820717 -0.135492 10 1 0 -6.849306 -0.298814 -0.091997 11 16 0 -0.827637 0.811426 -1.156963 12 8 0 -1.548226 2.153610 -0.457843 13 8 0 -1.387632 0.494912 -2.466668 14 6 0 -2.913971 2.172088 -0.031160 15 1 0 -3.410970 2.911707 -0.693876 16 1 0 -2.855059 2.591764 0.997941 17 6 0 -1.471612 -0.417859 0.035353 18 1 0 -1.080672 -0.161908 1.039520 19 1 0 -1.073292 -1.420284 -0.201441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394710 0.000000 3 C 2.429600 1.405413 0.000000 4 C 2.807096 2.431398 1.406906 0.000000 5 C 2.418914 2.792910 2.427896 1.404454 0.000000 6 C 1.399469 2.420121 2.805708 2.431257 1.394896 7 H 1.088779 2.156047 3.415636 3.895875 3.405475 8 H 2.153394 1.088391 2.163939 3.417830 3.881254 9 H 3.404060 3.882396 3.416276 2.164100 1.089551 10 H 2.160599 3.406205 3.893982 3.416409 2.156346 11 S 5.004854 3.915084 2.708488 3.022949 4.345983 12 O 5.141071 4.330152 2.936795 2.493583 3.736966 13 O 4.893252 3.981518 3.067062 3.330644 4.377357 14 C 4.307650 3.828342 2.551263 1.501616 2.491214 15 H 4.813558 4.554397 3.396760 2.172123 2.681404 16 H 4.807074 4.358956 3.128884 2.165660 2.981120 17 C 3.788507 2.505658 1.486725 2.509730 3.793240 18 H 4.365309 3.136902 2.147403 2.950253 4.239658 19 H 4.021616 2.635580 2.164590 3.429083 4.580113 6 7 8 9 10 6 C 0.000000 7 H 2.160366 0.000000 8 H 3.405143 2.479238 0.000000 9 H 2.152405 4.302006 4.970697 0.000000 10 H 1.088282 2.488651 4.303151 2.477324 0.000000 11 S 5.180589 5.955009 4.262591 4.952686 6.215085 12 O 4.903132 6.205839 4.986081 4.045974 5.852322 13 O 5.060074 5.759466 4.330967 4.966295 6.008240 14 C 3.785337 5.396313 4.711183 2.678800 4.647141 15 H 4.047842 5.879574 5.500471 2.480525 4.742558 16 H 4.248532 5.873058 5.216631 3.039233 5.049497 17 C 4.292283 4.660313 2.713516 4.670904 5.380519 18 H 4.810594 5.226126 3.307874 5.044182 5.880154 19 H 4.817707 4.704016 2.390930 5.541393 5.884897 11 12 13 14 15 11 S 0.000000 12 O 1.676149 0.000000 13 O 1.459145 2.610067 0.000000 14 C 2.733427 1.430965 3.327812 0.000000 15 H 3.361434 2.024905 3.616295 1.110511 0.000000 16 H 3.453064 2.004769 4.307395 1.112946 1.809322 17 C 1.829608 2.619459 2.664642 2.965241 3.921594 18 H 2.415770 2.796843 3.580362 3.155136 4.228718 19 H 2.440061 3.614419 2.982958 4.040079 4.947058 16 17 18 19 16 H 0.000000 17 C 3.449396 0.000000 18 H 3.276108 1.107563 0.000000 19 H 4.550795 1.104349 1.767357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.851093 -0.898582 0.149570 2 6 0 1.631974 -1.425790 -0.275889 3 6 0 0.517378 -0.587714 -0.450510 4 6 0 0.633950 0.789602 -0.188222 5 6 0 1.863194 1.307031 0.251913 6 6 0 2.967407 0.470506 0.415242 7 1 0 3.711129 -1.553316 0.280335 8 1 0 1.543017 -2.493054 -0.469869 9 1 0 1.956991 2.370187 0.471052 10 1 0 3.916107 0.880900 0.755686 11 16 0 -2.128939 -0.403591 0.096309 12 8 0 -1.823141 1.183256 -0.348527 13 8 0 -1.844216 -0.653907 1.505343 14 6 0 -0.508133 1.747048 -0.372056 15 1 0 -0.517826 2.529190 0.416229 16 1 0 -0.458555 2.239690 -1.368798 17 6 0 -0.783685 -1.160261 -0.886141 18 1 0 -0.972926 -0.942166 -1.955402 19 1 0 -0.815126 -2.259804 -0.788150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9997815 0.7786786 0.6528604 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 344.2973477910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001855 -0.000072 -0.000206 Ang= 0.21 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) = -0.773669721783E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9978 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 0.000175425 -0.000134730 0.000043219 2 6 -0.000195770 0.000026479 0.000166759 3 6 0.000367195 -0.000351871 -0.000303171 4 6 -0.000016516 -0.000088399 0.000104275 5 6 0.000075002 0.000037268 0.000140848 6 6 -0.000119299 0.000202005 -0.000049815 7 1 -0.000055507 -0.000089781 -0.000041055 8 1 0.000083569 -0.000009748 -0.000030357 9 1 -0.000009398 0.000051229 0.000029261 10 1 -0.000067098 0.000003152 0.000051297 11 16 0.000108440 0.001105042 0.000083917 12 8 0.000823048 -0.000186372 -0.000526552 13 8 -0.000131768 -0.000059760 -0.000088969 14 6 -0.000441765 0.000669453 0.000754225 15 1 0.000187367 -0.000179179 -0.000542206 16 1 -0.000165717 -0.000510621 -0.000330434 17 6 -0.000599858 -0.000632653 0.000979723 18 1 0.000025692 0.000032943 -0.000023167 19 1 -0.000043041 0.000115546 -0.000417798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105042 RMS 0.000343970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791255 RMS 0.000175555 Search for a local minimum. Step number 13 out of a maximum of 111 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 7 8 9 10 11 12 13 DE= -3.43D-05 DEPred=-1.63D-05 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.4000D+00 4.8363D-01 Trust test= 2.10D+00 RLast= 1.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00071 0.00951 0.01772 0.01848 0.02011 Eigenvalues --- 0.02043 0.02123 0.02154 0.02205 0.02289 Eigenvalues --- 0.02769 0.04912 0.06176 0.06692 0.07820 Eigenvalues --- 0.08588 0.10085 0.10820 0.12466 0.13198 Eigenvalues --- 0.13278 0.16000 0.16000 0.16021 0.16072 Eigenvalues --- 0.21793 0.22000 0.22744 0.23160 0.24443 Eigenvalues --- 0.25187 0.30046 0.33296 0.33654 0.33688 Eigenvalues --- 0.33695 0.33988 0.37097 0.37441 0.37548 Eigenvalues --- 0.37744 0.39718 0.40250 0.40675 0.41790 Eigenvalues --- 0.43174 0.46073 0.47171 0.48545 0.51466 Eigenvalues --- 0.58405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.48896375D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.22866 -0.92175 -1.03034 0.69501 0.02841 Iteration 1 RMS(Cart)= 0.02472062 RMS(Int)= 0.00065634 Iteration 2 RMS(Cart)= 0.00070985 RMS(Int)= 0.00024993 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00024993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 0.00002 -0.00037 0.00027 -0.00005 2.63557 R2 2.64461 0.00027 -0.00026 0.00041 0.00023 2.64484 R3 2.05749 0.00011 0.00012 0.00001 0.00014 2.05763 R4 2.65585 0.00005 -0.00010 0.00021 0.00008 2.65593 R5 2.05676 0.00005 -0.00017 0.00013 -0.00004 2.05672 R6 2.65867 0.00012 0.00036 0.00017 0.00046 2.65913 R7 2.80950 -0.00026 -0.00052 0.00037 0.00008 2.80958 R8 2.65403 -0.00002 0.00016 0.00041 0.00051 2.65455 R9 2.83764 0.00016 0.00002 0.00093 0.00074 2.83838 R10 2.63597 0.00004 -0.00049 0.00032 -0.00014 2.63583 R11 2.05895 0.00005 0.00004 0.00009 0.00013 2.05908 R12 2.05655 0.00007 0.00013 0.00004 0.00016 2.05672 R13 3.16746 -0.00060 0.00243 0.00099 0.00336 3.17082 R14 2.75738 0.00014 0.00128 -0.00046 0.00082 2.75821 R15 3.45746 0.00079 -0.00516 0.00042 -0.00451 3.45295 R16 2.70413 0.00048 0.00079 -0.00080 -0.00026 2.70387 R17 2.09856 0.00012 0.00052 0.00018 0.00070 2.09926 R18 2.10316 -0.00051 -0.00064 -0.00017 -0.00081 2.10235 R19 2.09299 0.00000 0.00264 -0.00001 0.00263 2.09562 R20 2.08692 -0.00003 -0.00117 0.00006 -0.00111 2.08581 A1 2.09481 -0.00002 -0.00015 -0.00013 -0.00025 2.09456 A2 2.09415 0.00001 0.00020 -0.00001 0.00018 2.09433 A3 2.09421 0.00001 -0.00005 0.00014 0.00007 2.09428 A4 2.10101 0.00002 0.00012 0.00026 0.00031 2.10132 A5 2.09033 0.00006 0.00018 -0.00010 0.00012 2.09046 A6 2.09184 -0.00008 -0.00030 -0.00017 -0.00043 2.09140 A7 2.08852 -0.00002 0.00036 -0.00011 0.00022 2.08874 A8 2.09531 0.00020 0.00012 -0.00092 -0.00052 2.09480 A9 2.09919 -0.00017 -0.00041 0.00106 0.00037 2.09956 A10 2.08474 0.00004 -0.00095 -0.00004 -0.00082 2.08392 A11 2.13928 0.00015 0.00383 0.00191 0.00502 2.14430 A12 2.05912 -0.00019 -0.00282 -0.00185 -0.00415 2.05496 A13 2.10436 0.00002 0.00066 0.00014 0.00066 2.10502 A14 2.09194 -0.00003 -0.00038 -0.00002 -0.00034 2.09160 A15 2.08688 0.00001 -0.00027 -0.00012 -0.00033 2.08656 A16 2.09285 -0.00004 0.00001 -0.00012 -0.00010 2.09275 A17 2.09527 0.00002 -0.00005 0.00011 0.00005 2.09532 A18 2.09504 0.00002 0.00004 0.00001 0.00005 2.09509 A19 1.96393 -0.00005 -0.00227 -0.00142 -0.00354 1.96040 A20 1.68593 0.00026 -0.00697 -0.00167 -0.00931 1.67662 A21 1.87980 -0.00023 0.00288 0.00069 0.00353 1.88333 A22 2.14721 -0.00032 -0.00781 -0.00172 -0.01087 2.13634 A23 2.03276 0.00018 0.00267 0.00038 0.00176 2.03452 A24 1.94853 -0.00005 -0.00493 -0.00112 -0.00579 1.94273 A25 1.93692 -0.00035 0.00133 0.00027 0.00195 1.93887 A26 1.83154 -0.00024 0.00410 0.00126 0.00591 1.83745 A27 1.80294 0.00014 -0.00464 -0.00131 -0.00565 1.79729 A28 1.90112 0.00036 0.00169 0.00058 0.00219 1.90332 A29 1.90375 0.00004 0.00192 0.00102 0.00283 1.90658 A30 1.93539 0.00010 -0.00420 -0.00105 -0.00523 1.93017 A31 1.96313 -0.00004 0.00278 0.00015 0.00296 1.96609 A32 1.88739 -0.00014 -0.00239 -0.00087 -0.00329 1.88410 A33 1.92111 -0.00011 0.00345 0.00038 0.00391 1.92501 A34 1.85132 0.00014 -0.00185 0.00029 -0.00156 1.84976 D1 0.00858 0.00000 -0.00087 -0.00022 -0.00108 0.00750 D2 -3.12885 -0.00001 -0.00078 -0.00063 -0.00138 -3.13023 D3 -3.13890 0.00000 -0.00078 -0.00011 -0.00089 -3.13980 D4 0.00685 -0.00001 -0.00068 -0.00052 -0.00119 0.00566 D5 -0.00176 0.00003 0.00322 0.00045 0.00367 0.00190 D6 3.13216 0.00003 0.00335 0.00037 0.00371 3.13587 D7 -3.13746 0.00004 0.00313 0.00034 0.00348 -3.13399 D8 -0.00353 0.00003 0.00325 0.00026 0.00352 -0.00002 D9 -0.00478 -0.00005 -0.00400 -0.00033 -0.00433 -0.00911 D10 -3.12678 -0.00004 -0.00729 -0.00212 -0.00935 -3.13613 D11 3.13266 -0.00004 -0.00409 0.00007 -0.00403 3.12862 D12 0.01066 -0.00003 -0.00739 -0.00172 -0.00906 0.00160 D13 -0.00575 0.00006 0.00649 0.00065 0.00712 0.00136 D14 3.12556 0.00011 0.01306 0.00250 0.01565 3.14120 D15 3.11620 0.00006 0.00980 0.00242 0.01214 3.12834 D16 -0.03567 0.00011 0.01637 0.00427 0.02067 -0.01500 D17 2.39303 0.00016 0.00422 0.00637 0.01069 2.40372 D18 -1.81346 0.00008 -0.00005 0.00531 0.00525 -1.80821 D19 0.25643 0.00030 -0.00339 0.00506 0.00167 0.25810 D20 -0.72885 0.00017 0.00090 0.00458 0.00564 -0.72321 D21 1.34785 0.00009 -0.00338 0.00352 0.00019 1.34804 D22 -2.86545 0.00031 -0.00672 0.00327 -0.00339 -2.86883 D23 0.01261 -0.00002 -0.00419 -0.00042 -0.00458 0.00803 D24 -3.12595 -0.00002 -0.00492 -0.00004 -0.00494 -3.13088 D25 -3.11917 -0.00008 -0.01052 -0.00221 -0.01273 -3.13190 D26 0.02546 -0.00008 -0.01124 -0.00182 -0.01309 0.01237 D27 0.38649 -0.00008 -0.05178 -0.01987 -0.07187 0.31461 D28 2.48944 -0.00031 -0.04823 -0.01878 -0.06730 2.42214 D29 -1.66924 -0.00012 -0.04855 -0.01863 -0.06716 -1.73639 D30 -2.76524 -0.00003 -0.04529 -0.01804 -0.06346 -2.82870 D31 -0.66230 -0.00025 -0.04173 -0.01695 -0.05889 -0.72118 D32 1.46222 -0.00006 -0.04206 -0.01679 -0.05874 1.40348 D33 -0.00889 -0.00002 -0.00068 -0.00013 -0.00082 -0.00970 D34 3.14037 -0.00002 -0.00080 -0.00005 -0.00086 3.13951 D35 3.12968 -0.00002 0.00005 -0.00051 -0.00046 3.12922 D36 -0.00425 -0.00002 -0.00008 -0.00043 -0.00051 -0.00475 D37 1.16651 0.00000 -0.04613 -0.01627 -0.06233 1.10418 D38 -0.79342 0.00014 -0.04520 -0.01580 -0.06069 -0.85411 D39 1.02912 0.00007 0.01001 -0.00030 0.00962 1.03874 D40 -1.07724 0.00001 0.01539 0.00090 0.01625 -1.06100 D41 -3.09240 -0.00002 0.01708 0.00083 0.01787 -3.07453 D42 -0.99921 0.00008 0.01455 0.00174 0.01631 -0.98290 D43 -3.10557 0.00002 0.01992 0.00294 0.02294 -3.08263 D44 1.16246 -0.00001 0.02162 0.00287 0.02456 1.18702 D45 0.16539 0.00006 0.06713 0.02582 0.09280 0.25819 D46 -1.99890 0.00019 0.06854 0.02603 0.09453 -1.90437 D47 2.29320 -0.00018 0.06698 0.02544 0.09215 2.38535 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.120386 0.001800 NO RMS Displacement 0.024743 0.001200 NO Predicted change in Energy=-1.916969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.089272 -1.547627 0.000287 2 6 0 -3.695133 -1.578532 0.023897 3 6 0 -2.957023 -0.382544 0.013121 4 6 0 -3.631145 0.851764 -0.032845 5 6 0 -5.035372 0.869756 -0.065684 6 6 0 -5.761609 -0.320880 -0.043459 7 1 0 -5.654645 -2.478135 0.010511 8 1 0 -3.176047 -2.534858 0.047179 9 1 0 -5.564477 1.821188 -0.111461 10 1 0 -6.849434 -0.296073 -0.067292 11 16 0 -0.818469 0.814197 -1.141845 12 8 0 -1.530385 2.144733 -0.408162 13 8 0 -1.390025 0.533472 -2.455196 14 6 0 -2.914519 2.171720 -0.046626 15 1 0 -3.388981 2.881289 -0.757581 16 1 0 -2.899021 2.629411 0.967264 17 6 0 -1.470985 -0.425305 0.031441 18 1 0 -1.086067 -0.176029 1.041133 19 1 0 -1.071596 -1.426140 -0.207533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394682 0.000000 3 C 2.429829 1.405457 0.000000 4 C 2.807901 2.431800 1.407150 0.000000 5 C 2.418883 2.792558 2.427757 1.404726 0.000000 6 C 1.399592 2.420031 2.805835 2.431889 1.394822 7 H 1.088851 2.156189 3.415944 3.896750 3.405537 8 H 2.153429 1.088371 2.163697 3.418000 3.880879 9 H 3.404001 3.882122 3.416252 2.164194 1.089620 10 H 2.160815 3.406264 3.894202 3.417031 2.156382 11 S 5.012229 3.919094 2.709160 3.023646 4.352410 12 O 5.144515 4.328454 2.932560 2.495161 3.745369 13 O 4.903550 3.989986 3.063847 3.315375 4.371660 14 C 4.308747 3.831283 2.555317 1.502009 2.488673 15 H 4.804232 4.538110 3.381298 2.168608 2.689905 16 H 4.814550 4.385262 3.160005 2.167085 2.954211 17 C 3.788481 2.505360 1.486766 2.510245 3.793609 18 H 4.357785 3.131934 2.144745 2.947407 4.232696 19 H 4.024881 2.638130 2.166244 3.430838 4.582879 6 7 8 9 10 6 C 0.000000 7 H 2.160579 0.000000 8 H 3.405150 2.479518 0.000000 9 H 2.152195 4.301998 4.970403 0.000000 10 H 1.088369 2.488969 4.303375 2.477067 0.000000 11 S 5.189362 5.962883 4.264753 4.959871 6.225745 12 O 4.910755 6.209325 4.981377 4.057908 5.862253 13 O 5.065288 5.773775 4.343547 4.957556 6.016260 14 C 3.784044 5.397473 4.714772 2.673828 4.644781 15 H 4.048854 5.869125 5.479747 2.504809 4.748354 16 H 4.233225 5.881826 5.252902 2.986893 5.023398 17 C 4.292548 4.660211 2.712509 4.671599 5.380908 18 H 4.801876 5.218599 3.304548 5.037212 5.870214 19 H 4.821280 4.707290 2.392248 5.544398 5.888984 11 12 13 14 15 11 S 0.000000 12 O 1.677928 0.000000 13 O 1.459580 2.608872 0.000000 14 C 2.726866 1.430826 3.287727 0.000000 15 H 3.320852 2.029529 3.519939 1.110883 0.000000 16 H 3.474484 1.999969 4.287571 1.112517 1.810689 17 C 1.827222 2.608040 2.666302 2.972276 3.903182 18 H 2.411959 2.771968 3.580516 3.168340 4.229181 19 H 2.440516 3.605811 2.998910 4.045597 4.922069 16 17 18 19 16 H 0.000000 17 C 3.499478 0.000000 18 H 3.341071 1.108953 0.000000 19 H 4.600775 1.103762 1.766962 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.856454 -0.894657 0.150464 2 6 0 1.635448 -1.428122 -0.261476 3 6 0 0.518159 -0.593914 -0.437754 4 6 0 0.632198 0.785792 -0.185809 5 6 0 1.864798 1.309889 0.237598 6 6 0 2.972365 0.477685 0.399657 7 1 0 3.718291 -1.546709 0.283365 8 1 0 1.546846 -2.497425 -0.443942 9 1 0 1.958519 2.375595 0.444378 10 1 0 3.923471 0.893923 0.726293 11 16 0 -2.131754 -0.407799 0.094097 12 8 0 -1.824844 1.169040 -0.390491 13 8 0 -1.846716 -0.618048 1.510049 14 6 0 -0.514304 1.741932 -0.351220 15 1 0 -0.543764 2.483766 0.475142 16 1 0 -0.448473 2.281820 -1.321726 17 6 0 -0.781291 -1.172440 -0.870432 18 1 0 -0.964840 -0.960062 -1.943271 19 1 0 -0.812458 -2.271035 -0.768416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0097752 0.7772637 0.6520619 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 344.3500097361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003947 0.000148 -0.000416 Ang= 0.46 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) = -0.774118585074E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9978 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 0.000094983 -0.000051813 -0.000001553 2 6 -0.000165822 0.000098097 0.000252941 3 6 0.000151300 -0.000013841 -0.000302052 4 6 -0.000077516 -0.000610517 0.000020801 5 6 0.000118678 0.000065202 0.000169446 6 6 -0.000060404 0.000067915 -0.000013558 7 1 -0.000022125 -0.000034048 -0.000010229 8 1 0.000066468 -0.000029542 0.000004394 9 1 0.000001385 0.000022306 -0.000017593 10 1 -0.000009221 -0.000002666 0.000024029 11 16 0.000454946 0.001180132 -0.000123756 12 8 0.000373106 -0.000005811 -0.000582612 13 8 -0.000055098 -0.000038651 -0.000129483 14 6 -0.000330526 0.000883725 0.000521188 15 1 0.000279681 -0.000101521 -0.000402461 16 1 -0.000223224 -0.000382427 -0.000155454 17 6 -0.000492766 -0.000863369 0.001634790 18 1 0.000045535 -0.000137314 -0.000250995 19 1 -0.000149379 -0.000045858 -0.000637844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634790 RMS 0.000388291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001226360 RMS 0.000191566 Search for a local minimum. Step number 14 out of a maximum of 111 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 10 11 12 13 14 DE= -4.49D-05 DEPred=-1.92D-05 R= 2.34D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 2.4000D+00 7.5318D-01 Trust test= 2.34D+00 RLast= 2.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00961 0.01758 0.01849 0.02011 Eigenvalues --- 0.02038 0.02123 0.02154 0.02205 0.02289 Eigenvalues --- 0.03303 0.04961 0.06168 0.06606 0.07761 Eigenvalues --- 0.08192 0.10164 0.11202 0.12251 0.13064 Eigenvalues --- 0.13255 0.16000 0.16000 0.16009 0.16047 Eigenvalues --- 0.21898 0.22000 0.22193 0.22779 0.24418 Eigenvalues --- 0.25146 0.29957 0.31832 0.33657 0.33686 Eigenvalues --- 0.33697 0.33853 0.37060 0.37412 0.37482 Eigenvalues --- 0.37726 0.39724 0.40234 0.40634 0.41841 Eigenvalues --- 0.43220 0.45677 0.47218 0.48529 0.54040 Eigenvalues --- 0.58148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.62742763D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11755 -1.25275 -0.21688 0.35259 -0.00050 Iteration 1 RMS(Cart)= 0.03315746 RMS(Int)= 0.00112036 Iteration 2 RMS(Cart)= 0.00122500 RMS(Int)= 0.00039669 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00039669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63557 -0.00004 -0.00008 -0.00026 -0.00024 2.63532 R2 2.64484 0.00007 0.00024 -0.00046 -0.00009 2.64475 R3 2.05763 0.00004 0.00020 -0.00015 0.00005 2.05768 R4 2.65593 0.00000 0.00003 0.00001 0.00000 2.65593 R5 2.05672 0.00006 0.00002 0.00001 0.00003 2.05676 R6 2.65913 -0.00004 0.00051 -0.00023 0.00015 2.65928 R7 2.80958 -0.00015 -0.00011 0.00008 0.00033 2.80991 R8 2.65455 -0.00009 0.00044 -0.00004 0.00031 2.65486 R9 2.83838 0.00048 0.00091 0.00099 0.00156 2.83995 R10 2.63583 0.00001 -0.00012 -0.00022 -0.00030 2.63553 R11 2.05908 0.00002 0.00019 -0.00009 0.00009 2.05918 R12 2.05672 0.00001 0.00017 -0.00013 0.00005 2.05677 R13 3.17082 -0.00025 0.00188 0.00220 0.00399 3.17481 R14 2.75821 0.00015 0.00085 0.00057 0.00142 2.75963 R15 3.45295 0.00123 -0.00266 -0.00005 -0.00234 3.45061 R16 2.70387 0.00038 0.00015 -0.00049 -0.00073 2.70314 R17 2.09926 0.00007 0.00079 0.00003 0.00082 2.10008 R18 2.10235 -0.00030 -0.00142 0.00014 -0.00128 2.10107 R19 2.09562 -0.00024 0.00219 0.00004 0.00222 2.09784 R20 2.08581 0.00013 -0.00093 -0.00007 -0.00101 2.08480 A1 2.09456 -0.00003 -0.00021 -0.00016 -0.00031 2.09425 A2 2.09433 0.00002 0.00020 0.00007 0.00024 2.09456 A3 2.09428 0.00001 0.00002 0.00009 0.00008 2.09436 A4 2.10132 0.00004 0.00039 0.00035 0.00063 2.10194 A5 2.09046 0.00002 0.00026 -0.00027 0.00004 2.09050 A6 2.09140 -0.00007 -0.00065 -0.00007 -0.00066 2.09074 A7 2.08874 -0.00004 0.00005 -0.00021 -0.00021 2.08853 A8 2.09480 0.00004 -0.00016 -0.00162 -0.00129 2.09351 A9 2.09956 -0.00001 0.00018 0.00186 0.00157 2.10113 A10 2.08392 0.00003 -0.00069 -0.00021 -0.00063 2.08329 A11 2.14430 0.00022 0.00479 0.00234 0.00593 2.15023 A12 2.05496 -0.00026 -0.00408 -0.00213 -0.00533 2.04963 A13 2.10502 0.00002 0.00064 0.00030 0.00073 2.10575 A14 2.09160 -0.00002 -0.00032 -0.00015 -0.00036 2.09125 A15 2.08656 0.00000 -0.00032 -0.00016 -0.00037 2.08619 A16 2.09275 -0.00004 -0.00018 -0.00006 -0.00023 2.09252 A17 2.09532 0.00001 0.00005 0.00003 0.00007 2.09539 A18 2.09509 0.00002 0.00013 0.00004 0.00016 2.09525 A19 1.96040 -0.00016 -0.00380 -0.00198 -0.00557 1.95483 A20 1.67662 0.00025 -0.00752 -0.00175 -0.01031 1.66632 A21 1.88333 -0.00013 0.00242 0.00151 0.00387 1.88721 A22 2.13634 -0.00020 -0.01057 -0.00340 -0.01606 2.12028 A23 2.03452 0.00003 0.00143 -0.00001 -0.00066 2.03386 A24 1.94273 0.00012 -0.00543 -0.00116 -0.00620 1.93653 A25 1.93887 -0.00034 0.00108 0.00050 0.00215 1.94103 A26 1.83745 -0.00026 0.00427 0.00215 0.00724 1.84469 A27 1.79729 0.00023 -0.00477 -0.00145 -0.00571 1.79158 A28 1.90332 0.00025 0.00395 0.00003 0.00386 1.90717 A29 1.90658 -0.00010 0.00277 0.00183 0.00445 1.91103 A30 1.93017 0.00016 -0.00443 -0.00137 -0.00579 1.92437 A31 1.96609 -0.00006 0.00266 -0.00020 0.00252 1.96861 A32 1.88410 -0.00012 -0.00283 -0.00120 -0.00408 1.88002 A33 1.92501 -0.00003 0.00186 0.00060 0.00258 1.92759 A34 1.84976 0.00016 -0.00042 0.00022 -0.00021 1.84954 D1 0.00750 0.00000 -0.00118 -0.00040 -0.00156 0.00594 D2 -3.13023 -0.00001 -0.00130 -0.00073 -0.00199 -3.13222 D3 -3.13980 0.00001 -0.00111 0.00000 -0.00111 -3.14091 D4 0.00566 -0.00001 -0.00123 -0.00033 -0.00154 0.00412 D5 0.00190 0.00002 0.00356 0.00043 0.00398 0.00589 D6 3.13587 0.00001 0.00382 0.00047 0.00428 3.14015 D7 -3.13399 0.00001 0.00349 0.00003 0.00353 -3.13045 D8 -0.00002 0.00000 0.00375 0.00007 0.00383 0.00381 D9 -0.00911 -0.00003 -0.00389 -0.00012 -0.00402 -0.01312 D10 -3.13613 -0.00002 -0.00906 -0.00256 -0.01154 3.13552 D11 3.12862 -0.00001 -0.00377 0.00021 -0.00358 3.12504 D12 0.00160 0.00000 -0.00894 -0.00223 -0.01111 -0.00951 D13 0.00136 0.00003 0.00655 0.00059 0.00711 0.00847 D14 3.14120 0.00008 0.01393 0.00370 0.01776 -3.12422 D15 3.12834 0.00002 0.01172 0.00301 0.01464 -3.14020 D16 -0.01500 0.00007 0.01910 0.00612 0.02529 0.01029 D17 2.40372 0.00025 0.01150 0.00957 0.02123 2.42495 D18 -1.80821 0.00013 0.00707 0.00841 0.01547 -1.79274 D19 0.25810 0.00040 0.00528 0.00762 0.01292 0.27101 D20 -0.72321 0.00026 0.00630 0.00713 0.01367 -0.70954 D21 1.34804 0.00014 0.00188 0.00597 0.00791 1.35596 D22 -2.86883 0.00041 0.00009 0.00518 0.00536 -2.86348 D23 0.00803 -0.00001 -0.00421 -0.00056 -0.00474 0.00329 D24 -3.13088 0.00001 -0.00463 -0.00017 -0.00477 -3.13565 D25 -3.13190 -0.00006 -0.01125 -0.00351 -0.01479 3.13649 D26 0.01237 -0.00004 -0.01166 -0.00312 -0.01482 -0.00245 D27 0.31461 -0.00006 -0.06551 -0.02770 -0.09348 0.22113 D28 2.42214 -0.00028 -0.06309 -0.02575 -0.08927 2.33286 D29 -1.73639 -0.00012 -0.06105 -0.02617 -0.08716 -1.82355 D30 -2.82870 -0.00001 -0.05823 -0.02464 -0.08302 -2.91173 D31 -0.72118 -0.00023 -0.05581 -0.02269 -0.07881 -0.79999 D32 1.40348 -0.00007 -0.05377 -0.02311 -0.07669 1.32678 D33 -0.00970 -0.00002 -0.00084 0.00005 -0.00082 -0.01052 D34 3.13951 -0.00001 -0.00111 0.00001 -0.00111 3.13840 D35 3.12922 -0.00003 -0.00043 -0.00034 -0.00079 3.12843 D36 -0.00475 -0.00002 -0.00070 -0.00038 -0.00108 -0.00583 D37 1.10418 0.00007 -0.05525 -0.01933 -0.07448 1.02970 D38 -0.85411 0.00014 -0.05320 -0.01961 -0.07231 -0.92642 D39 1.03874 -0.00008 0.00724 -0.00211 0.00494 1.04367 D40 -1.06100 -0.00014 0.01266 -0.00080 0.01179 -1.04921 D41 -3.07453 -0.00024 0.01378 -0.00071 0.01297 -3.06156 D42 -0.98290 0.00003 0.01380 0.00035 0.01416 -0.96875 D43 -3.08263 -0.00004 0.01923 0.00166 0.02100 -3.06163 D44 1.18702 -0.00014 0.02034 0.00175 0.02219 1.20920 D45 0.25819 0.00008 0.08328 0.03421 0.11718 0.37537 D46 -1.90437 0.00011 0.08601 0.03404 0.11999 -1.78437 D47 2.38535 -0.00016 0.08198 0.03378 0.11534 2.50069 Item Value Threshold Converged? Maximum Force 0.001226 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.153956 0.001800 NO RMS Displacement 0.033194 0.001200 NO Predicted change in Energy=-2.236722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.091624 -1.548588 0.003707 2 6 0 -3.697518 -1.582051 0.014903 3 6 0 -2.956648 -0.387766 0.004939 4 6 0 -3.628375 0.848226 -0.032522 5 6 0 -5.033021 0.868667 -0.049064 6 6 0 -5.761731 -0.320229 -0.024794 7 1 0 -5.658773 -2.478065 0.012180 8 1 0 -3.179915 -2.539391 0.028225 9 1 0 -5.560704 1.821416 -0.083672 10 1 0 -6.849734 -0.292894 -0.034916 11 16 0 -0.804829 0.823003 -1.118019 12 8 0 -1.512833 2.134230 -0.342167 13 8 0 -1.384321 0.590152 -2.438072 14 6 0 -2.916163 2.171119 -0.067457 15 1 0 -3.356050 2.839076 -0.839052 16 1 0 -2.957367 2.676452 0.922051 17 6 0 -1.470619 -0.435872 0.024863 18 1 0 -1.092084 -0.202620 1.042062 19 1 0 -1.071895 -1.433458 -0.226048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394552 0.000000 3 C 2.430151 1.405455 0.000000 4 C 2.808403 2.431722 1.407230 0.000000 5 C 2.418541 2.791715 2.427522 1.404891 0.000000 6 C 1.399544 2.419658 2.806054 2.432397 1.394662 7 H 1.088878 2.156239 3.416267 3.897271 3.405280 8 H 2.153351 1.088389 2.163303 3.417712 3.880055 9 H 3.403616 3.881336 3.416057 2.164165 1.089669 10 H 2.160836 3.406005 3.894446 3.417501 2.156356 11 S 5.025866 3.928797 2.712439 3.025121 4.361463 12 O 5.146895 4.325632 2.926696 2.495036 3.752237 13 O 4.927533 4.010789 3.065426 3.299856 4.370118 14 C 4.309747 3.834525 2.560229 1.502835 2.485519 15 H 4.793126 4.515773 3.359219 2.165210 2.705333 16 H 4.821760 4.416513 3.198519 2.168841 2.918816 17 C 3.788174 2.504577 1.486941 2.511596 3.794469 18 H 4.345819 3.121887 2.141613 2.948183 4.227197 19 H 4.027936 2.640840 2.167746 3.432073 4.584934 6 7 8 9 10 6 C 0.000000 7 H 2.160608 0.000000 8 H 3.404888 2.479668 0.000000 9 H 2.151865 4.301668 4.969639 0.000000 10 H 1.088393 2.489092 4.303290 2.476749 0.000000 11 S 5.203172 5.977890 4.273243 4.968405 6.241732 12 O 4.917136 6.211895 4.975850 4.068161 5.870932 13 O 5.080789 5.804190 4.370448 4.949887 6.035368 14 C 3.782313 5.398440 4.718858 2.667611 4.641702 15 H 4.053582 5.856545 5.450789 2.542977 4.760431 16 H 4.212015 5.890204 5.296552 2.918891 4.988319 17 C 4.292958 4.659543 2.710442 4.672892 5.381347 18 H 4.791412 5.205090 3.293540 5.033147 5.858206 19 H 4.824350 4.710351 2.394054 5.546520 5.892440 11 12 13 14 15 11 S 0.000000 12 O 1.680040 0.000000 13 O 1.460332 2.606436 0.000000 14 C 2.716400 1.430441 3.235090 0.000000 15 H 3.263602 2.034981 3.391495 1.111317 0.000000 16 H 3.497224 1.994725 4.256471 1.111839 1.812975 17 C 1.825985 2.596520 2.669498 2.982368 3.876401 18 H 2.408395 2.748452 3.581232 3.192637 4.232735 19 H 2.441014 3.596707 3.014242 4.052092 4.883409 16 17 18 19 16 H 0.000000 17 C 3.563976 0.000000 18 H 3.432599 1.110130 0.000000 19 H 4.665243 1.103229 1.767335 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865566 -0.888129 0.152267 2 6 0 1.642592 -1.430975 -0.240707 3 6 0 0.520539 -0.603452 -0.418205 4 6 0 0.630667 0.779414 -0.181881 5 6 0 1.866711 1.313503 0.218948 6 6 0 2.979422 0.488155 0.379430 7 1 0 3.730610 -1.535561 0.287130 8 1 0 1.555790 -2.502933 -0.407924 9 1 0 1.958970 2.382437 0.409336 10 1 0 3.933055 0.912771 0.687466 11 16 0 -2.137198 -0.411040 0.088488 12 8 0 -1.822449 1.150162 -0.446409 13 8 0 -1.859335 -0.567578 1.513569 14 6 0 -0.521786 1.733168 -0.325815 15 1 0 -0.580073 2.420495 0.545511 16 1 0 -0.435280 2.330701 -1.259441 17 6 0 -0.776292 -1.192624 -0.844938 18 1 0 -0.950772 -0.997319 -1.923734 19 1 0 -0.807372 -2.288986 -0.726025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0244832 0.7746070 0.6503741 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 344.3897559666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.006023 0.000651 -0.000476 Ang= 0.70 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) = -0.774593152254E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9978 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 -0.000013627 -0.000090864 -0.000034855 2 6 -0.000031292 0.000032188 0.000317468 3 6 0.000089587 0.000348372 -0.000227245 4 6 -0.000177793 -0.000822455 -0.000052902 5 6 0.000084428 0.000155873 0.000167133 6 6 -0.000115019 -0.000022968 0.000018321 7 1 0.000001978 -0.000009515 0.000023324 8 1 0.000040211 -0.000053989 0.000035417 9 1 0.000004223 0.000013068 -0.000048697 10 1 0.000007412 0.000000947 -0.000013288 11 16 0.000748000 0.000729563 -0.000235549 12 8 -0.000082419 0.000405181 -0.000581734 13 8 0.000086533 -0.000001654 -0.000004092 14 6 -0.000160991 0.000802469 0.000208065 15 1 0.000268769 -0.000012968 -0.000159721 16 1 -0.000296512 -0.000140983 0.000026766 17 6 -0.000309265 -0.000841784 0.001766020 18 1 0.000112590 -0.000317562 -0.000412795 19 1 -0.000256814 -0.000172918 -0.000791638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766020 RMS 0.000388435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224387 RMS 0.000211219 Search for a local minimum. Step number 15 out of a maximum of 111 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 13 14 15 DE= -4.75D-05 DEPred=-2.24D-05 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 2.4000D+00 9.5297D-01 Trust test= 2.12D+00 RLast= 3.18D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00037 0.00974 0.01748 0.01850 0.02011 Eigenvalues --- 0.02034 0.02123 0.02154 0.02206 0.02289 Eigenvalues --- 0.03535 0.04982 0.06045 0.06498 0.07776 Eigenvalues --- 0.07980 0.10211 0.11448 0.12053 0.12978 Eigenvalues --- 0.13307 0.16000 0.16000 0.16009 0.16041 Eigenvalues --- 0.21711 0.21998 0.22155 0.22821 0.24415 Eigenvalues --- 0.25081 0.29742 0.32025 0.33658 0.33686 Eigenvalues --- 0.33697 0.33865 0.37087 0.37401 0.37610 Eigenvalues --- 0.37720 0.39732 0.40208 0.40571 0.41863 Eigenvalues --- 0.43386 0.44585 0.47022 0.48502 0.52812 Eigenvalues --- 0.57411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.02387184D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.20795 -3.91606 0.47405 1.53698 -0.30292 Iteration 1 RMS(Cart)= 0.02838428 RMS(Int)= 0.00114984 Iteration 2 RMS(Cart)= 0.00064673 RMS(Int)= 0.00102514 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00102514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63532 0.00004 -0.00005 -0.00004 -0.00031 2.63501 R2 2.64475 0.00007 0.00015 0.00001 -0.00016 2.64459 R3 2.05768 0.00001 0.00000 0.00008 0.00008 2.05776 R4 2.65593 0.00007 0.00006 0.00058 0.00074 2.65666 R5 2.05676 0.00007 0.00035 -0.00007 0.00028 2.05703 R6 2.65928 -0.00002 -0.00032 0.00035 0.00016 2.65944 R7 2.80991 -0.00003 0.00064 -0.00050 -0.00087 2.80904 R8 2.65486 -0.00001 -0.00048 0.00077 0.00051 2.65537 R9 2.83995 0.00069 0.00206 0.00024 0.00309 2.84303 R10 2.63553 0.00011 0.00007 0.00000 -0.00003 2.63550 R11 2.05918 0.00001 0.00001 0.00007 0.00008 2.05926 R12 2.05677 -0.00001 -0.00014 0.00012 -0.00002 2.05674 R13 3.17481 0.00032 -0.00013 0.00226 0.00253 3.17734 R14 2.75963 -0.00003 0.00103 -0.00041 0.00062 2.76025 R15 3.45061 0.00122 0.00768 -0.00136 0.00543 3.45604 R16 2.70314 0.00039 0.00011 0.00039 0.00158 2.70472 R17 2.10008 0.00000 0.00032 -0.00012 0.00020 2.10028 R18 2.10107 -0.00003 -0.00142 -0.00038 -0.00180 2.09927 R19 2.09784 -0.00041 -0.00184 0.00066 -0.00118 2.09666 R20 2.08480 0.00024 0.00061 -0.00044 0.00018 2.08498 A1 2.09425 -0.00003 -0.00015 0.00001 -0.00030 2.09395 A2 2.09456 0.00001 0.00001 0.00009 0.00017 2.09474 A3 2.09436 0.00002 0.00015 -0.00009 0.00013 2.09450 A4 2.10194 0.00005 0.00072 0.00036 0.00136 2.10330 A5 2.09050 -0.00002 -0.00007 -0.00019 -0.00040 2.09010 A6 2.09074 -0.00004 -0.00065 -0.00017 -0.00096 2.08978 A7 2.08853 -0.00004 -0.00114 -0.00032 -0.00130 2.08723 A8 2.09351 -0.00017 -0.00162 -0.00161 -0.00432 2.08919 A9 2.10113 0.00021 0.00274 0.00196 0.00564 2.10677 A10 2.08329 0.00003 0.00087 -0.00026 -0.00001 2.08327 A11 2.15023 0.00020 0.00126 0.00110 0.00523 2.15546 A12 2.04963 -0.00023 -0.00234 -0.00088 -0.00529 2.04435 A13 2.10575 0.00002 -0.00004 0.00033 0.00081 2.10656 A14 2.09125 -0.00002 -0.00002 -0.00022 -0.00050 2.09075 A15 2.08619 0.00000 0.00006 -0.00011 -0.00031 2.08588 A16 2.09252 -0.00003 -0.00037 -0.00014 -0.00054 2.09197 A17 2.09539 0.00002 0.00018 -0.00001 0.00019 2.09559 A18 2.09525 0.00001 0.00019 0.00014 0.00035 2.09561 A19 1.95483 -0.00028 -0.00490 -0.00138 -0.00685 1.94798 A20 1.66632 0.00025 0.00043 0.00054 0.00381 1.67013 A21 1.88721 -0.00008 -0.00072 -0.00061 -0.00119 1.88602 A22 2.12028 -0.00010 -0.01058 -0.00316 -0.00802 2.11226 A23 2.03386 -0.00008 -0.00665 0.00116 -0.00014 2.03373 A24 1.93653 0.00018 0.00013 -0.00291 -0.00374 1.93279 A25 1.94103 -0.00026 -0.00095 0.00153 -0.00092 1.94011 A26 1.84469 -0.00018 0.00123 0.00245 0.00163 1.84632 A27 1.79158 0.00026 0.00200 -0.00203 -0.00144 1.79014 A28 1.90717 0.00007 0.00518 -0.00010 0.00537 1.91254 A29 1.91103 -0.00015 0.00346 0.00350 0.00729 1.91832 A30 1.92437 0.00018 0.00021 -0.00151 -0.00122 1.92316 A31 1.96861 -0.00008 -0.00194 0.00006 -0.00193 1.96667 A32 1.88002 -0.00011 -0.00100 -0.00124 -0.00214 1.87788 A33 1.92759 0.00002 -0.00560 -0.00078 -0.00651 1.92109 A34 1.84954 0.00015 0.00456 -0.00027 0.00425 1.85379 D1 0.00594 0.00001 -0.00110 -0.00054 -0.00167 0.00427 D2 -3.13222 -0.00001 -0.00126 -0.00077 -0.00207 -3.13430 D3 -3.14091 0.00001 -0.00049 -0.00035 -0.00084 3.14144 D4 0.00412 0.00000 -0.00065 -0.00058 -0.00124 0.00287 D5 0.00589 -0.00001 0.00014 0.00114 0.00130 0.00718 D6 3.14015 -0.00002 0.00086 0.00137 0.00225 -3.14079 D7 -3.13045 -0.00001 -0.00048 0.00095 0.00046 -3.12999 D8 0.00381 -0.00002 0.00024 0.00118 0.00142 0.00523 D9 -0.01312 0.00000 0.00199 -0.00155 0.00043 -0.01269 D10 3.13552 0.00002 -0.00338 -0.00514 -0.00862 3.12690 D11 3.12504 0.00002 0.00214 -0.00132 0.00084 3.12588 D12 -0.00951 0.00003 -0.00322 -0.00491 -0.00821 -0.01772 D13 0.00847 -0.00001 -0.00192 0.00301 0.00116 0.00963 D14 -3.12422 0.00004 0.00059 0.00754 0.00785 -3.11637 D15 -3.14020 -0.00003 0.00345 0.00660 0.01026 -3.12994 D16 0.01029 0.00002 0.00596 0.01113 0.01696 0.02725 D17 2.42495 0.00030 0.02484 0.00899 0.03351 2.45846 D18 -1.79274 0.00018 0.02588 0.00870 0.03461 -1.75813 D19 0.27101 0.00044 0.03050 0.00738 0.03791 0.30892 D20 -0.70954 0.00032 0.01946 0.00539 0.02437 -0.68516 D21 1.35596 0.00020 0.02050 0.00510 0.02548 1.38144 D22 -2.86348 0.00046 0.02512 0.00378 0.02878 -2.83470 D23 0.00329 0.00002 0.00097 -0.00243 -0.00155 0.00174 D24 -3.13565 0.00004 0.00151 -0.00235 -0.00089 -3.13655 D25 3.13649 -0.00003 -0.00112 -0.00669 -0.00777 3.12872 D26 -0.00245 -0.00001 -0.00057 -0.00661 -0.00712 -0.00957 D27 0.22113 -0.00007 -0.03555 -0.02832 -0.06335 0.15778 D28 2.33286 -0.00022 -0.03883 -0.02652 -0.06429 2.26857 D29 -1.82355 -0.00017 -0.03282 -0.02762 -0.06067 -1.88422 D30 -2.91173 -0.00002 -0.03318 -0.02387 -0.05681 -2.96854 D31 -0.79999 -0.00017 -0.03646 -0.02208 -0.05776 -0.85775 D32 1.32678 -0.00012 -0.03045 -0.02317 -0.05413 1.27265 D33 -0.01052 -0.00001 -0.00006 0.00036 0.00032 -0.01020 D34 3.13840 0.00000 -0.00079 0.00013 -0.00064 3.13776 D35 3.12843 -0.00003 -0.00061 0.00027 -0.00033 3.12810 D36 -0.00583 -0.00002 -0.00133 0.00004 -0.00129 -0.00712 D37 1.02970 0.00013 -0.01452 -0.01038 -0.02516 1.00454 D38 -0.92642 0.00018 -0.01292 -0.00959 -0.02381 -0.95022 D39 1.04367 -0.00028 -0.01466 -0.00640 -0.02037 1.02330 D40 -1.04921 -0.00035 -0.01632 -0.00584 -0.02181 -1.07102 D41 -3.06156 -0.00047 -0.01814 -0.00441 -0.02225 -3.08381 D42 -0.96875 -0.00005 -0.00927 -0.00496 -0.01419 -0.98293 D43 -3.06163 -0.00012 -0.01093 -0.00440 -0.01563 -3.07726 D44 1.20920 -0.00024 -0.01275 -0.00297 -0.01606 1.19314 D45 0.37537 0.00002 0.03698 0.02616 0.06394 0.43931 D46 -1.78437 -0.00003 0.04023 0.02725 0.06762 -1.71675 D47 2.50069 -0.00015 0.03338 0.02728 0.06167 2.56236 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.110580 0.001800 NO RMS Displacement 0.028345 0.001200 NO Predicted change in Energy=-1.152005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.094611 -1.549066 0.012767 2 6 0 -3.700644 -1.583359 0.013121 3 6 0 -2.957333 -0.390194 -0.002707 4 6 0 -3.628573 0.846317 -0.034536 5 6 0 -5.033568 0.867700 -0.038203 6 6 0 -5.763769 -0.320141 -0.008611 7 1 0 -5.662418 -2.478149 0.024947 8 1 0 -3.183837 -2.541338 0.022889 9 1 0 -5.560455 1.821114 -0.067540 10 1 0 -6.851775 -0.291574 -0.008159 11 16 0 -0.784617 0.838247 -1.087278 12 8 0 -1.507696 2.136985 -0.301485 13 8 0 -1.345113 0.636673 -2.420974 14 6 0 -2.922046 2.173604 -0.085082 15 1 0 -3.335892 2.809101 -0.897568 16 1 0 -3.004396 2.708909 0.884835 17 6 0 -1.472084 -0.447391 0.016918 18 1 0 -1.094669 -0.246904 1.040816 19 1 0 -1.080710 -1.439126 -0.267001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394389 0.000000 3 C 2.431292 1.405846 0.000000 4 C 2.808801 2.431212 1.407315 0.000000 5 C 2.418073 2.790522 2.427820 1.405162 0.000000 6 C 1.399458 2.419231 2.807316 2.433178 1.394645 7 H 1.088921 2.156234 3.417280 3.897709 3.405017 8 H 2.153083 1.088535 2.163188 3.417206 3.879018 9 H 3.403171 3.880186 3.416187 2.164137 1.089711 10 H 2.160867 3.405700 3.895695 3.418263 2.156547 11 S 5.048308 3.946931 2.721407 3.032559 4.376644 12 O 5.152832 4.330006 2.928711 2.497039 3.756617 13 O 4.975870 4.049924 3.082487 3.309566 4.397235 14 C 4.311366 3.838050 2.565364 1.504468 2.483165 15 H 4.787005 4.500678 3.343587 2.164025 2.718391 16 H 4.822847 4.434886 3.224033 2.168891 2.891295 17 C 3.786345 2.501383 1.486480 2.515308 3.796929 18 H 4.330363 3.103768 2.139857 2.961787 4.233385 19 H 4.025141 2.638811 2.166061 3.430582 4.582453 6 7 8 9 10 6 C 0.000000 7 H 2.160647 0.000000 8 H 3.404520 2.479387 0.000000 9 H 2.151693 4.301467 4.968650 0.000000 10 H 1.088382 2.489333 4.303043 2.476789 0.000000 11 S 5.224685 6.002372 4.290726 4.981418 6.265094 12 O 4.923149 6.218338 4.980098 4.071776 5.877339 13 O 5.124403 5.858649 4.410570 4.970982 6.083309 14 C 3.781533 5.400050 4.723439 2.661909 4.639589 15 H 4.059185 5.849681 5.431166 2.571720 4.771443 16 H 4.193748 5.891524 5.323556 2.868560 4.960107 17 C 4.293647 4.656494 2.704579 4.676327 5.382006 18 H 4.786141 5.184088 3.265766 5.044641 5.852061 19 H 4.821818 4.707106 2.392081 5.544102 5.889742 11 12 13 14 15 11 S 0.000000 12 O 1.681378 0.000000 13 O 1.460662 2.601846 0.000000 14 C 2.712227 1.431278 3.210182 0.000000 15 H 3.229436 2.036997 3.317139 1.111422 0.000000 16 H 3.509419 1.993631 4.239783 1.110888 1.815733 17 C 1.828859 2.604160 2.671074 2.997067 3.861969 18 H 2.408831 2.766819 3.581539 3.235091 4.256710 19 H 2.438638 3.601676 3.003073 4.058993 4.850865 16 17 18 19 16 H 0.000000 17 C 3.614346 0.000000 18 H 3.522531 1.109506 0.000000 19 H 4.715240 1.103322 1.769737 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877764 -0.884116 0.154233 2 6 0 1.652640 -1.433770 -0.221631 3 6 0 0.525438 -0.612128 -0.396917 4 6 0 0.634300 0.773415 -0.175656 5 6 0 1.873419 1.314898 0.206264 6 6 0 2.990281 0.494827 0.364808 7 1 0 3.745686 -1.528005 0.287904 8 1 0 1.567522 -2.507670 -0.377841 9 1 0 1.964468 2.386155 0.383997 10 1 0 3.945984 0.925578 0.657486 11 16 0 -2.147422 -0.408462 0.072548 12 8 0 -1.816227 1.144912 -0.479150 13 8 0 -1.898144 -0.534714 1.506234 14 6 0 -0.520764 1.728466 -0.306529 15 1 0 -0.598776 2.377335 0.592438 16 1 0 -0.417530 2.360637 -1.214149 17 6 0 -0.767178 -1.214667 -0.816096 18 1 0 -0.929308 -1.055934 -1.902154 19 1 0 -0.799745 -2.305823 -0.655975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0374470 0.7695033 0.6455914 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 344.1757217181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004627 0.001734 0.000241 Ang= 0.57 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) = -0.775735227679E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9977 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 -0.000019086 -0.000148835 -0.000033380 2 6 0.000039853 -0.000018347 0.000243181 3 6 -0.000464305 0.000772723 0.000091618 4 6 0.000263477 -0.000501845 -0.000321156 5 6 0.000080335 0.000070978 0.000083376 6 6 -0.000047804 0.000106184 0.000066388 7 1 0.000021212 0.000012288 0.000028461 8 1 -0.000005245 -0.000040538 0.000028403 9 1 -0.000004197 0.000002407 -0.000023697 10 1 0.000016395 0.000017470 -0.000043214 11 16 -0.000034505 0.000183185 0.000402767 12 8 -0.000803571 -0.000198580 -0.000007916 13 8 0.000155854 -0.000097452 -0.000070804 14 6 0.000479520 -0.000323703 -0.000398418 15 1 0.000073833 0.000115171 0.000083006 16 1 -0.000192082 0.000218259 0.000148183 17 6 0.000423064 0.000461095 0.000470445 18 1 0.000207409 -0.000377927 -0.000202744 19 1 -0.000190156 -0.000252533 -0.000544499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803571 RMS 0.000270033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531763 RMS 0.000138038 Search for a local minimum. Step number 16 out of a maximum of 111 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 14 15 16 DE= -1.14D-04 DEPred=-1.15D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 2.4000D+00 6.3002D-01 Trust test= 9.91D-01 RLast= 2.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00023 0.00661 0.01102 0.01779 0.01883 Eigenvalues --- 0.02015 0.02042 0.02123 0.02155 0.02209 Eigenvalues --- 0.02289 0.04843 0.06073 0.06423 0.07775 Eigenvalues --- 0.08550 0.09932 0.10460 0.12236 0.13027 Eigenvalues --- 0.13312 0.16000 0.16001 0.16020 0.16052 Eigenvalues --- 0.21587 0.21998 0.22436 0.22824 0.24408 Eigenvalues --- 0.25054 0.31120 0.32129 0.33654 0.33686 Eigenvalues --- 0.33704 0.33863 0.37026 0.37348 0.37486 Eigenvalues --- 0.38013 0.39748 0.39914 0.40338 0.41729 Eigenvalues --- 0.43316 0.45945 0.46876 0.48517 0.52988 Eigenvalues --- 0.58087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.40442103D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21702 4.47543 -9.90514 4.45688 0.75581 Iteration 1 RMS(Cart)= 0.05297965 RMS(Int)= 0.00271774 Iteration 2 RMS(Cart)= 0.00212014 RMS(Int)= 0.00213134 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00213134 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00213134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63501 0.00003 -0.00073 0.00089 -0.00029 2.63473 R2 2.64459 0.00009 -0.00126 0.00210 0.00022 2.64481 R3 2.05776 -0.00002 -0.00037 0.00046 0.00009 2.05785 R4 2.65666 0.00009 -0.00020 0.00190 0.00187 2.65853 R5 2.05703 0.00003 0.00056 0.00009 0.00066 2.05769 R6 2.65944 -0.00050 -0.00158 0.00045 -0.00110 2.65834 R7 2.80904 0.00028 0.00089 0.00090 -0.00060 2.80844 R8 2.65537 -0.00007 -0.00132 0.00173 0.00086 2.65623 R9 2.84303 -0.00014 0.00410 -0.00085 0.00497 2.84800 R10 2.63550 -0.00003 -0.00041 0.00066 0.00008 2.63558 R11 2.05926 0.00000 -0.00019 0.00035 0.00016 2.05942 R12 2.05674 -0.00002 -0.00064 0.00057 -0.00006 2.05668 R13 3.17734 -0.00004 -0.00094 0.00467 0.00475 3.18210 R14 2.76025 0.00002 0.00210 -0.00119 0.00091 2.76116 R15 3.45604 -0.00018 0.01774 -0.00529 0.01055 3.46660 R16 2.70472 -0.00053 -0.00077 -0.00103 0.00067 2.70540 R17 2.10028 -0.00002 0.00007 0.00002 0.00010 2.10038 R18 2.09927 0.00025 -0.00242 0.00029 -0.00213 2.09714 R19 2.09666 -0.00018 -0.00515 0.00180 -0.00335 2.09331 R20 2.08498 0.00030 0.00177 -0.00028 0.00149 2.08647 A1 2.09395 -0.00008 -0.00015 -0.00020 -0.00069 2.09325 A2 2.09474 0.00003 0.00011 -0.00004 0.00024 2.09497 A3 2.09450 0.00005 0.00005 0.00024 0.00046 2.09495 A4 2.10330 -0.00001 0.00157 0.00052 0.00257 2.10587 A5 2.09010 -0.00002 -0.00046 -0.00039 -0.00108 2.08902 A6 2.08978 0.00003 -0.00111 -0.00014 -0.00148 2.08830 A7 2.08723 0.00002 -0.00265 -0.00058 -0.00276 2.08447 A8 2.08919 -0.00013 -0.00391 -0.00321 -0.00902 2.08017 A9 2.10677 0.00011 0.00648 0.00379 0.01166 2.11843 A10 2.08327 0.00011 0.00192 0.00027 0.00089 2.08416 A11 2.15546 0.00004 0.00058 0.00153 0.00792 2.16338 A12 2.04435 -0.00015 -0.00293 -0.00189 -0.00895 2.03540 A13 2.10656 0.00000 -0.00021 0.00032 0.00116 2.10772 A14 2.09075 0.00000 0.00010 -0.00032 -0.00074 2.09001 A15 2.08588 0.00000 0.00010 0.00000 -0.00042 2.08545 A16 2.09197 -0.00004 -0.00071 -0.00038 -0.00115 2.09083 A17 2.09559 0.00004 0.00015 0.00043 0.00061 2.09620 A18 2.09561 0.00000 0.00057 -0.00005 0.00054 2.09615 A19 1.94798 -0.00012 -0.00834 -0.00384 -0.01329 1.93469 A20 1.67013 -0.00002 0.00649 -0.00195 0.01028 1.68041 A21 1.88602 0.00008 -0.00305 -0.00006 -0.00272 1.88330 A22 2.11226 0.00014 -0.01615 -0.00893 -0.01296 2.09930 A23 2.03373 -0.00004 -0.01379 -0.00021 -0.00278 2.03095 A24 1.93279 0.00018 0.00301 -0.00475 -0.00368 1.92912 A25 1.94011 -0.00007 -0.00214 0.00272 -0.00264 1.93747 A26 1.84632 -0.00004 -0.00018 0.00750 0.00322 1.84954 A27 1.79014 0.00009 0.00587 -0.00323 -0.00054 1.78960 A28 1.91254 -0.00013 0.00879 -0.00181 0.00759 1.92013 A29 1.91832 -0.00011 0.00667 0.00751 0.01426 1.93258 A30 1.92316 0.00013 0.00276 -0.00264 0.00041 1.92357 A31 1.96667 -0.00006 -0.00570 -0.00073 -0.00632 1.96035 A32 1.87788 0.00000 -0.00070 -0.00265 -0.00314 1.87474 A33 1.92109 0.00004 -0.01346 -0.00040 -0.01380 1.90728 A34 1.85379 0.00002 0.01001 -0.00156 0.00830 1.86210 D1 0.00427 0.00000 -0.00174 -0.00081 -0.00256 0.00171 D2 -3.13430 0.00000 -0.00205 -0.00108 -0.00314 -3.13744 D3 3.14144 0.00001 -0.00054 -0.00052 -0.00106 3.14038 D4 0.00287 0.00000 -0.00084 -0.00080 -0.00164 0.00123 D5 0.00718 -0.00001 -0.00174 0.00223 0.00050 0.00768 D6 -3.14079 -0.00002 -0.00019 0.00197 0.00179 -3.13899 D7 -3.12999 -0.00001 -0.00294 0.00194 -0.00100 -3.13099 D8 0.00523 -0.00003 -0.00139 0.00168 0.00029 0.00552 D9 -0.01269 0.00001 0.00621 -0.00291 0.00328 -0.00941 D10 3.12690 0.00004 -0.00316 -0.00792 -0.01109 3.11581 D11 3.12588 0.00001 0.00652 -0.00263 0.00387 3.12975 D12 -0.01772 0.00004 -0.00285 -0.00764 -0.01050 -0.02822 D13 0.00963 -0.00002 -0.00721 0.00515 -0.00195 0.00768 D14 -3.11637 -0.00006 -0.00489 0.01238 0.00700 -3.10937 D15 -3.12994 -0.00005 0.00220 0.01023 0.01277 -3.11717 D16 0.02725 -0.00009 0.00452 0.01745 0.02172 0.04897 D17 2.45846 0.00016 0.04883 0.02239 0.07066 2.52912 D18 -1.75813 0.00017 0.05374 0.02213 0.07589 -1.68224 D19 0.30892 0.00024 0.06451 0.01790 0.08255 0.39147 D20 -0.68516 0.00019 0.03942 0.01732 0.05598 -0.62918 D21 1.38144 0.00020 0.04433 0.01705 0.06121 1.44265 D22 -2.83470 0.00027 0.05510 0.01283 0.06787 -2.76683 D23 0.00174 0.00001 0.00377 -0.00378 -0.00009 0.00165 D24 -3.13655 0.00001 0.00561 -0.00485 0.00069 -3.13585 D25 3.12872 0.00005 0.00219 -0.01053 -0.00825 3.12047 D26 -0.00957 0.00005 0.00404 -0.01159 -0.00747 -0.01704 D27 0.15778 -0.00004 -0.04370 -0.06340 -0.10651 0.05127 D28 2.26857 0.00001 -0.05196 -0.05733 -0.10721 2.16136 D29 -1.88422 -0.00008 -0.04020 -0.06107 -0.10191 -1.98613 D30 -2.96854 -0.00008 -0.04163 -0.05634 -0.09787 -3.06641 D31 -0.85775 -0.00003 -0.04989 -0.05028 -0.09857 -0.95631 D32 1.27265 -0.00012 -0.03813 -0.05401 -0.09327 1.17938 D33 -0.01020 0.00000 0.00072 0.00008 0.00082 -0.00938 D34 3.13776 0.00001 -0.00082 0.00034 -0.00048 3.13729 D35 3.12810 0.00000 -0.00112 0.00115 0.00004 3.12813 D36 -0.00712 0.00002 -0.00266 0.00140 -0.00126 -0.00838 D37 1.00454 -0.00003 0.00121 -0.03289 -0.03232 0.97222 D38 -0.95022 -0.00009 0.00303 -0.03089 -0.03047 -0.98069 D39 1.02330 -0.00026 -0.03818 -0.01257 -0.04936 0.97394 D40 -1.07102 -0.00034 -0.04492 -0.01209 -0.05622 -1.12724 D41 -3.08381 -0.00039 -0.04918 -0.00855 -0.05716 -3.14097 D42 -0.98293 -0.00014 -0.03087 -0.00760 -0.03840 -1.02134 D43 -3.07726 -0.00022 -0.03762 -0.00713 -0.04526 -3.12251 D44 1.19314 -0.00027 -0.04188 -0.00359 -0.04620 1.14694 D45 0.43931 0.00012 0.03477 0.06736 0.10402 0.54333 D46 -1.71675 -0.00005 0.04012 0.06779 0.10814 -1.60861 D47 2.56236 0.00007 0.02839 0.06831 0.09875 2.66111 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.178770 0.001800 NO RMS Displacement 0.052869 0.001200 NO Predicted change in Energy=-9.907836D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.100285 -1.549724 0.034568 2 6 0 -3.706613 -1.584846 0.016019 3 6 0 -2.959371 -0.393300 -0.016072 4 6 0 -3.630267 0.842896 -0.040978 5 6 0 -5.035591 0.866108 -0.023965 6 6 0 -5.768184 -0.319894 0.019183 7 1 0 -5.668622 -2.478318 0.058244 8 1 0 -3.191093 -2.543927 0.024161 9 1 0 -5.560987 1.820577 -0.048533 10 1 0 -6.855968 -0.289224 0.036043 11 16 0 -0.747742 0.869069 -1.025469 12 8 0 -1.506957 2.144130 -0.229664 13 8 0 -1.262623 0.724359 -2.385209 14 6 0 -2.933720 2.177243 -0.116388 15 1 0 -3.296654 2.757466 -0.992169 16 1 0 -3.087923 2.759774 0.815518 17 6 0 -1.475161 -0.468057 -0.001682 18 1 0 -1.095442 -0.338869 1.030886 19 1 0 -1.101003 -1.444056 -0.357345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394238 0.000000 3 C 2.433802 1.406834 0.000000 4 C 2.809145 2.429611 1.406735 0.000000 5 C 2.417407 2.788360 2.428345 1.405618 0.000000 6 C 1.399574 2.418716 2.809993 2.434418 1.394688 7 H 1.088970 2.156283 3.419483 3.898102 3.404801 8 H 2.152570 1.088882 2.163449 3.415800 3.877218 9 H 3.402658 3.878115 3.416242 2.164162 1.089797 10 H 2.161316 3.405507 3.898335 3.419471 2.156888 11 S 5.091057 3.982626 2.739299 3.046122 4.403256 12 O 5.160075 4.336370 2.931497 2.497450 3.758578 13 O 5.074881 4.131756 3.121045 3.333947 4.453184 14 C 4.313592 3.842942 2.572627 1.507098 2.479008 15 H 4.781126 4.476626 3.315698 2.163710 2.745643 16 H 4.819881 4.460683 3.263425 2.168442 2.843257 17 C 3.783231 2.495377 1.486161 2.522821 3.802256 18 H 4.300882 3.066044 2.138531 2.995129 4.253169 19 H 4.019828 2.635987 2.161964 3.424531 4.574820 6 7 8 9 10 6 C 0.000000 7 H 2.161072 0.000000 8 H 3.404077 2.478631 0.000000 9 H 2.151542 4.301568 4.966948 0.000000 10 H 1.088348 2.490465 4.302922 2.476972 0.000000 11 S 5.264007 6.049338 4.326688 5.002709 6.307050 12 O 4.928630 6.226505 4.987847 4.070952 5.882494 13 O 5.212642 5.969961 4.495081 5.013749 6.178618 14 C 3.779981 5.402262 4.730268 2.652234 4.635809 15 H 4.074486 5.843205 5.398967 2.625912 4.796693 16 H 4.159603 5.888215 5.363407 2.782933 4.909392 17 C 4.295629 4.650791 2.693386 4.683376 5.383910 18 H 4.781047 5.141716 3.204299 5.076361 5.846010 19 H 4.815401 4.701655 2.392434 5.535761 5.882858 11 12 13 14 15 11 S 0.000000 12 O 1.683893 0.000000 13 O 1.461142 2.592647 0.000000 14 C 2.704856 1.431635 3.170329 0.000000 15 H 3.172398 2.039757 3.195523 1.111474 0.000000 16 H 3.527102 1.992706 4.209428 1.109761 1.819700 17 C 1.834444 2.622309 2.673617 3.022939 3.834436 18 H 2.410105 2.814891 3.581635 3.320590 4.304112 19 H 2.433460 3.613333 2.973277 4.065798 4.782957 16 17 18 19 16 H 0.000000 17 C 3.699690 0.000000 18 H 3.690251 1.107733 0.000000 19 H 4.795377 1.104112 1.774445 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901666 -0.875999 0.154657 2 6 0 1.672903 -1.437699 -0.189630 3 6 0 0.535149 -0.627195 -0.356314 4 6 0 0.641434 0.761911 -0.161406 5 6 0 1.884838 1.316909 0.187427 6 6 0 3.010067 0.507059 0.339611 7 1 0 3.775579 -1.513071 0.282204 8 1 0 1.592184 -2.514635 -0.328754 9 1 0 1.972188 2.391711 0.344994 10 1 0 3.968435 0.948710 0.606023 11 16 0 -2.166047 -0.402744 0.039818 12 8 0 -1.799282 1.136950 -0.534916 13 8 0 -1.978805 -0.475866 1.487067 14 6 0 -0.517573 1.718722 -0.273492 15 1 0 -0.632667 2.303208 0.664859 16 1 0 -0.384573 2.405591 -1.134939 17 6 0 -0.750617 -1.256375 -0.755830 18 1 0 -0.890340 -1.178821 -1.851976 19 1 0 -0.786568 -2.331451 -0.506862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0623691 0.7598358 0.6364516 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 343.7600465520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008485 0.003502 0.000500 Ang= 1.05 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) = -0.777048035864E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9977 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 0.000140631 -0.000054612 -0.000010502 2 6 -0.000012538 -0.000116478 0.000073184 3 6 -0.001091841 0.000929900 0.000764836 4 6 0.000758512 0.000576144 -0.000763181 5 6 -0.000147987 -0.000317440 -0.000020813 6 6 0.000229194 0.000313720 0.000068113 7 1 0.000042605 0.000070933 0.000019811 8 1 -0.000088334 0.000046163 0.000003624 9 1 -0.000013868 -0.000031045 0.000032288 10 1 0.000043465 0.000014975 -0.000063479 11 16 -0.001626635 -0.000675172 0.001589056 12 8 -0.001260991 -0.001262133 0.000794393 13 8 0.000245757 -0.000348611 -0.000263087 14 6 0.001271410 -0.002198781 -0.000983501 15 1 -0.000376391 0.000259613 0.000355894 16 1 0.000065841 0.000770291 0.000186896 17 6 0.001579312 0.002793807 -0.002131069 18 1 0.000298573 -0.000475064 0.000316621 19 1 -0.000056715 -0.000296210 0.000030915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793807 RMS 0.000815472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703848 RMS 0.000411784 Search for a local minimum. Step number 17 out of a maximum of 111 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 15 16 17 DE= -1.31D-04 DEPred=-9.91D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 2.4000D+00 1.1296D+00 Trust test= 1.33D+00 RLast= 3.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00531 0.01084 0.01771 0.01891 Eigenvalues --- 0.02015 0.02041 0.02124 0.02155 0.02210 Eigenvalues --- 0.02289 0.04864 0.06237 0.06308 0.07753 Eigenvalues --- 0.08783 0.09994 0.10618 0.12261 0.13031 Eigenvalues --- 0.13381 0.16000 0.16001 0.16020 0.16056 Eigenvalues --- 0.21671 0.21996 0.22239 0.22802 0.24392 Eigenvalues --- 0.25045 0.31183 0.31967 0.33655 0.33687 Eigenvalues --- 0.33704 0.33858 0.37050 0.37330 0.37490 Eigenvalues --- 0.38026 0.39762 0.40127 0.40370 0.41797 Eigenvalues --- 0.43403 0.45991 0.47703 0.48556 0.55184 Eigenvalues --- 0.62582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.76305464D-05. DidBck=T Rises=F RFO-DIIS coefs: -2.04093 6.39670 -0.26877 -8.81438 5.72739 Iteration 1 RMS(Cart)= 0.07682135 RMS(Int)= 0.00688106 Iteration 2 RMS(Cart)= 0.00760624 RMS(Int)= 0.00221925 Iteration 3 RMS(Cart)= 0.00005549 RMS(Int)= 0.00221862 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00221862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63473 -0.00022 -0.00062 0.00200 0.00093 2.63565 R2 2.64481 -0.00003 -0.00281 0.00348 0.00006 2.64487 R3 2.05785 -0.00008 -0.00064 0.00080 0.00016 2.05802 R4 2.65853 0.00000 -0.00368 0.00216 -0.00137 2.65716 R5 2.05769 -0.00008 -0.00075 0.00046 -0.00029 2.05740 R6 2.65834 -0.00091 0.00170 -0.00092 0.00091 2.65926 R7 2.80844 0.00062 -0.00052 0.00133 -0.00172 2.80672 R8 2.65623 -0.00008 -0.00287 0.00094 -0.00148 2.65476 R9 2.84800 -0.00150 -0.00418 -0.00162 -0.00385 2.84416 R10 2.63558 -0.00041 -0.00050 0.00145 0.00080 2.63638 R11 2.05942 -0.00002 -0.00068 0.00054 -0.00014 2.05928 R12 2.05668 -0.00004 -0.00068 0.00081 0.00013 2.05681 R13 3.18210 -0.00084 -0.01289 0.00278 -0.00922 3.17288 R14 2.76116 0.00019 -0.00098 -0.00141 -0.00239 2.75877 R15 3.46660 -0.00270 0.00474 -0.00338 -0.00076 3.46583 R16 2.70540 -0.00149 0.00252 -0.00284 0.00239 2.70779 R17 2.10038 -0.00002 -0.00112 0.00017 -0.00094 2.09944 R18 2.09714 0.00055 0.00113 0.00019 0.00131 2.09846 R19 2.09331 0.00034 -0.00196 0.00105 -0.00091 2.09240 R20 2.08647 0.00023 -0.00071 0.00030 -0.00041 2.08606 A1 2.09325 -0.00006 0.00153 -0.00051 0.00068 2.09393 A2 2.09497 0.00003 -0.00042 -0.00016 -0.00041 2.09456 A3 2.09495 0.00003 -0.00111 0.00067 -0.00027 2.09468 A4 2.10587 -0.00011 -0.00310 0.00029 -0.00237 2.10350 A5 2.08902 0.00000 0.00137 -0.00024 0.00091 2.08993 A6 2.08830 0.00011 0.00172 -0.00005 0.00146 2.08976 A7 2.08447 0.00011 0.00213 -0.00054 0.00213 2.08660 A8 2.08017 -0.00002 0.01191 -0.00051 0.00964 2.08981 A9 2.11843 -0.00009 -0.01383 0.00098 -0.01166 2.10677 A10 2.08416 0.00010 0.00002 0.00140 0.00004 2.08421 A11 2.16338 -0.00032 -0.01695 0.00042 -0.01063 2.15275 A12 2.03540 0.00022 0.01681 -0.00185 0.01082 2.04622 A13 2.10772 -0.00005 -0.00237 -0.00005 -0.00137 2.10635 A14 2.09001 0.00005 0.00140 -0.00016 0.00071 2.09072 A15 2.08545 -0.00001 0.00097 0.00022 0.00066 2.08611 A16 2.09083 0.00000 0.00156 -0.00062 0.00090 2.09173 A17 2.09620 0.00002 -0.00130 0.00096 -0.00033 2.09587 A18 2.09615 -0.00002 -0.00025 -0.00035 -0.00058 2.09556 A19 1.93469 0.00027 0.02049 -0.00472 0.01473 1.94942 A20 1.68041 -0.00033 0.00307 -0.00181 0.00664 1.68705 A21 1.88330 0.00018 -0.00400 -0.00019 -0.00379 1.87951 A22 2.09930 0.00039 0.02515 -0.00570 0.03252 2.13182 A23 2.03095 0.00009 -0.00414 -0.00097 0.00668 2.03763 A24 1.92912 0.00002 0.01268 -0.00223 0.00811 1.93723 A25 1.93747 0.00031 0.00042 -0.00040 -0.00308 1.93439 A26 1.84954 0.00026 -0.01580 0.00360 -0.01663 1.83291 A27 1.78960 -0.00032 0.01156 0.00038 0.00875 1.79835 A28 1.92013 -0.00042 -0.00568 -0.00001 -0.00503 1.91510 A29 1.93258 0.00011 -0.02138 0.00344 -0.01862 1.91396 A30 1.92357 -0.00009 0.00673 0.00096 0.00806 1.93162 A31 1.96035 -0.00004 0.00357 -0.00071 0.00321 1.96356 A32 1.87474 0.00017 0.00864 -0.00165 0.00747 1.88221 A33 1.90728 0.00005 0.00574 -0.00226 0.00365 1.91093 A34 1.86210 -0.00019 -0.00271 0.00002 -0.00289 1.85920 D1 0.00171 0.00000 0.00357 -0.00080 0.00275 0.00446 D2 -3.13744 0.00002 0.00436 -0.00096 0.00339 -3.13405 D3 3.14038 -0.00001 0.00210 -0.00047 0.00162 -3.14118 D4 0.00123 0.00002 0.00289 -0.00063 0.00226 0.00349 D5 0.00768 -0.00002 -0.00586 0.00242 -0.00345 0.00423 D6 -3.13899 -0.00002 -0.00593 0.00139 -0.00452 3.13967 D7 -3.13099 -0.00001 -0.00440 0.00210 -0.00231 -3.13331 D8 0.00552 -0.00001 -0.00446 0.00106 -0.00339 0.00213 D9 -0.00941 0.00001 0.00388 -0.00221 0.00166 -0.00775 D10 3.11581 0.00007 0.02275 -0.00711 0.01569 3.13150 D11 3.12975 -0.00001 0.00309 -0.00204 0.00102 3.13077 D12 -0.02822 0.00005 0.02195 -0.00694 0.01505 -0.01317 D13 0.00768 -0.00001 -0.00899 0.00356 -0.00532 0.00236 D14 -3.10937 -0.00018 -0.02970 0.00518 -0.02520 -3.13457 D15 -3.11717 -0.00007 -0.02874 0.00858 -0.01970 -3.13686 D16 0.04897 -0.00024 -0.04945 0.01021 -0.03958 0.00940 D17 2.52912 -0.00006 -0.09813 0.01353 -0.08534 2.44378 D18 -1.68224 0.00016 -0.09691 0.01425 -0.08275 -1.76498 D19 0.39147 -0.00017 -0.09348 0.01446 -0.07885 0.31262 D20 -0.62918 0.00000 -0.07853 0.00852 -0.07100 -0.70018 D21 1.44265 0.00023 -0.07731 0.00924 -0.06841 1.37424 D22 -2.76683 -0.00010 -0.07388 0.00945 -0.06451 -2.83135 D23 0.00165 -0.00001 0.00671 -0.00196 0.00467 0.00632 D24 -3.13585 -0.00004 0.00846 -0.00455 0.00380 -3.13205 D25 3.12047 0.00014 0.02628 -0.00344 0.02306 -3.13965 D26 -0.01704 0.00010 0.02803 -0.00603 0.02219 0.00516 D27 0.05127 -0.00005 0.23439 -0.03446 0.20102 0.25229 D28 2.16136 0.00038 0.22014 -0.03215 0.19021 2.35157 D29 -1.98613 0.00008 0.22190 -0.03399 0.18730 -1.79884 D30 -3.06641 -0.00022 0.21414 -0.03292 0.18168 -2.88473 D31 -0.95631 0.00022 0.19989 -0.03061 0.17086 -0.78545 D32 1.17938 -0.00009 0.20165 -0.03244 0.16795 1.34733 D33 -0.00938 0.00002 0.00073 -0.00105 -0.00028 -0.00966 D34 3.13729 0.00002 0.00080 -0.00001 0.00080 3.13809 D35 3.12813 0.00006 -0.00101 0.00154 0.00059 3.12873 D36 -0.00838 0.00006 -0.00094 0.00257 0.00167 -0.00672 D37 0.97222 -0.00031 0.14091 -0.01881 0.12146 1.09368 D38 -0.98069 -0.00043 0.13713 -0.01650 0.11845 -0.86224 D39 0.97394 -0.00014 0.04190 -0.00633 0.03677 1.01071 D40 -1.12724 -0.00020 0.04109 -0.00849 0.03329 -1.09395 D41 -3.14097 -0.00008 0.03687 -0.00646 0.03077 -3.11020 D42 -1.02134 -0.00034 0.01949 -0.00043 0.01913 -1.00221 D43 -3.12251 -0.00040 0.01867 -0.00259 0.01564 -3.10687 D44 1.14694 -0.00029 0.01446 -0.00057 0.01312 1.16006 D45 0.54333 0.00029 -0.27152 0.03607 -0.23420 0.30913 D46 -1.60861 -0.00001 -0.27293 0.03680 -0.23617 -1.84478 D47 2.66111 0.00049 -0.26509 0.03528 -0.22789 2.43322 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.315768 0.001800 NO RMS Displacement 0.080476 0.001200 NO Predicted change in Energy=-2.415787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.093337 -1.548509 0.009782 2 6 0 -3.699009 -1.580269 0.020193 3 6 0 -2.957356 -0.385797 0.002183 4 6 0 -3.631130 0.849042 -0.036035 5 6 0 -5.035735 0.868431 -0.052715 6 6 0 -5.764560 -0.320831 -0.024210 7 1 0 -5.659477 -2.478733 0.024275 8 1 0 -3.180652 -2.537485 0.039528 9 1 0 -5.563604 1.820987 -0.091317 10 1 0 -6.852600 -0.293977 -0.034193 11 16 0 -0.790869 0.832639 -1.104398 12 8 0 -1.524316 2.155200 -0.375028 13 8 0 -1.334493 0.580207 -2.435559 14 6 0 -2.923434 2.176993 -0.066482 15 1 0 -3.375052 2.851417 -0.825072 16 1 0 -2.952319 2.662860 0.931621 17 6 0 -1.473282 -0.439640 0.026673 18 1 0 -1.091206 -0.228937 1.044332 19 1 0 -1.081775 -1.432193 -0.256429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394728 0.000000 3 C 2.431948 1.406107 0.000000 4 C 2.808630 2.430909 1.407217 0.000000 5 C 2.418434 2.790749 2.428119 1.404838 0.000000 6 C 1.399604 2.419640 2.808080 2.433160 1.395114 7 H 1.089055 2.156546 3.417942 3.897681 3.405655 8 H 2.153444 1.088729 2.163566 3.417193 3.879446 9 H 3.403657 3.880424 3.416309 2.163836 1.089724 10 H 2.161202 3.406265 3.896496 3.418240 2.156973 11 S 5.042072 3.942601 2.720803 3.034592 4.373351 12 O 5.157853 4.340416 2.941523 2.501925 3.753628 13 O 4.963873 4.036001 3.083737 3.332345 4.411372 14 C 4.312037 3.837453 2.563934 1.505063 2.484822 15 H 4.796753 4.523191 3.367251 2.167409 2.699377 16 H 4.813458 4.403679 3.187191 2.164966 2.920533 17 C 3.786116 2.500987 1.485253 2.514149 3.795843 18 H 4.339195 3.110562 2.143174 2.963182 4.238754 19 H 4.022067 2.635974 2.163245 3.428093 4.579101 6 7 8 9 10 6 C 0.000000 7 H 2.161003 0.000000 8 H 3.405025 2.479568 0.000000 9 H 2.152271 4.302342 4.969090 0.000000 10 H 1.088417 2.490004 4.303715 2.477468 0.000000 11 S 5.218706 5.995200 4.286882 4.978168 6.257730 12 O 4.922750 6.223531 4.993655 4.063008 5.874117 13 O 5.123667 5.840666 4.387979 4.992032 6.081140 14 C 3.783240 5.400921 4.722679 2.664180 4.641668 15 H 4.051455 5.860929 5.461281 2.527833 4.755243 16 H 4.210074 5.881153 5.281245 2.928132 4.988775 17 C 4.293224 4.656408 2.704853 4.674943 5.381635 18 H 4.794837 5.193380 3.271820 5.049181 5.861835 19 H 4.818457 4.704189 2.390511 5.540509 5.886200 11 12 13 14 15 11 S 0.000000 12 O 1.679016 0.000000 13 O 1.459876 2.600466 0.000000 14 C 2.726240 1.432901 3.269095 0.000000 15 H 3.291123 2.027925 3.451948 1.110975 0.000000 16 H 3.488115 2.001060 4.276997 1.110456 1.816652 17 C 1.834039 2.626245 2.668695 2.993057 3.895287 18 H 2.415406 2.808252 3.580998 3.221718 4.266053 19 H 2.435804 3.616531 2.976949 4.056354 4.892013 16 17 18 19 16 H 0.000000 17 C 3.554151 0.000000 18 H 3.440776 1.107253 0.000000 19 H 4.656164 1.103896 1.771975 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871964 -0.891157 0.154491 2 6 0 1.647659 -1.432317 -0.237287 3 6 0 0.524147 -0.604942 -0.411382 4 6 0 0.637938 0.778185 -0.178419 5 6 0 1.874578 1.310996 0.222081 6 6 0 2.987296 0.484905 0.382622 7 1 0 3.736875 -1.539651 0.286492 8 1 0 1.560387 -2.504206 -0.406900 9 1 0 1.967301 2.379891 0.412781 10 1 0 3.941402 0.908890 0.690148 11 16 0 -2.145809 -0.403687 0.071938 12 8 0 -1.821687 1.169768 -0.416198 13 8 0 -1.896870 -0.588219 1.498548 14 6 0 -0.509888 1.739818 -0.329978 15 1 0 -0.557065 2.441986 0.529672 16 1 0 -0.422838 2.312497 -1.277381 17 6 0 -0.767906 -1.197901 -0.841466 18 1 0 -0.935253 -1.028141 -1.922754 19 1 0 -0.804128 -2.290170 -0.685830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0237458 0.7704142 0.6451438 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 343.9890313274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.014572 -0.003661 0.000123 Ang= -1.72 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) = -0.774921244152E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9977 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 0.000249226 0.000010868 0.000000826 2 6 -0.000188501 0.000018685 0.000047822 3 6 -0.001067653 0.000561179 0.000723753 4 6 0.000964620 0.000304088 -0.000542319 5 6 -0.000249931 -0.000282958 0.000023338 6 6 0.000258043 0.000305621 0.000034681 7 1 0.000053674 0.000084059 -0.000004645 8 1 -0.000051756 0.000053343 -0.000022583 9 1 -0.000049215 -0.000029629 0.000017081 10 1 0.000068331 0.000010829 -0.000025910 11 16 -0.001329030 0.000402513 0.001093433 12 8 -0.000701029 -0.001383826 0.000915554 13 8 0.000165263 -0.000304453 -0.000253699 14 6 0.000712769 -0.001470696 -0.001129531 15 1 -0.000197608 0.000211590 0.000163143 16 1 0.000101894 0.000401585 0.000137615 17 6 0.001102990 0.001624609 -0.001368547 18 1 0.000188961 -0.000260067 0.000180288 19 1 -0.000031049 -0.000257340 0.000009700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624609 RMS 0.000599096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530020 RMS 0.000311208 Search for a local minimum. Step number 18 out of a maximum of 111 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 12 13 14 15 16 17 18 DE= 2.13D-04 DEPred=-2.42D-04 R=-8.80D-01 Trust test=-8.80D-01 RLast= 6.63D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00514 0.00975 0.01713 0.01846 Eigenvalues --- 0.02013 0.02042 0.02126 0.02155 0.02207 Eigenvalues --- 0.02289 0.04831 0.05479 0.06461 0.07772 Eigenvalues --- 0.08234 0.09870 0.10367 0.12102 0.13000 Eigenvalues --- 0.13291 0.16000 0.16008 0.16031 0.16042 Eigenvalues --- 0.21675 0.21999 0.22507 0.22783 0.24387 Eigenvalues --- 0.25096 0.30891 0.33358 0.33654 0.33685 Eigenvalues --- 0.33729 0.33920 0.37036 0.37401 0.37506 Eigenvalues --- 0.37891 0.39607 0.39819 0.40901 0.41913 Eigenvalues --- 0.43136 0.45902 0.46627 0.48504 0.56832 Eigenvalues --- 0.59245 Eigenvalue 1 is 7.23D-05 Eigenvector: D46 D45 D47 D27 D29 1 0.36112 0.35810 0.35245 -0.29924 -0.28270 D28 D30 D32 D31 D37 1 -0.28163 -0.27204 -0.25549 -0.25442 -0.19386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.79204678D-05. DidBck=T Rises=T En-DIIS coefs: 0.15874 0.00000 0.84126 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12592015 RMS(Int)= 0.26594790 Iteration 2 RMS(Cart)= 0.10664964 RMS(Int)= 0.19481828 Iteration 3 RMS(Cart)= 0.08030820 RMS(Int)= 0.13008604 Iteration 4 RMS(Cart)= 0.07373186 RMS(Int)= 0.07392589 Iteration 5 RMS(Cart)= 0.05487587 RMS(Int)= 0.04305430 Iteration 6 RMS(Cart)= 0.02265750 RMS(Int)= 0.03952373 Iteration 7 RMS(Cart)= 0.00150016 RMS(Int)= 0.03950936 Iteration 8 RMS(Cart)= 0.00010259 RMS(Int)= 0.03950930 Iteration 9 RMS(Cart)= 0.00001053 RMS(Int)= 0.03950929 Iteration 10 RMS(Cart)= 0.00000069 RMS(Int)= 0.03950929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63565 -0.00035 -0.00054 -0.00381 0.00624 2.64190 R2 2.64487 -0.00009 -0.00023 -0.00150 0.01429 2.65916 R3 2.05802 -0.00010 -0.00021 -0.00041 -0.00062 2.05740 R4 2.65716 -0.00014 -0.00041 0.00836 0.00269 2.65985 R5 2.05740 -0.00007 -0.00031 0.00161 0.00130 2.05870 R6 2.65926 -0.00080 0.00016 -0.00303 -0.01515 2.64411 R7 2.80672 0.00053 0.00195 0.00537 0.04933 2.85605 R8 2.65476 0.00002 0.00052 0.00661 -0.00357 2.65118 R9 2.84416 -0.00119 -0.00094 0.02260 -0.01526 2.82889 R10 2.63638 -0.00048 -0.00075 -0.00328 0.00128 2.63766 R11 2.05928 0.00000 -0.00002 0.00052 0.00050 2.05978 R12 2.05681 -0.00007 -0.00006 -0.00036 -0.00042 2.05639 R13 3.17288 -0.00111 0.00376 0.04819 0.03976 3.21264 R14 2.75877 0.00022 0.00125 0.01085 0.01209 2.77086 R15 3.46583 -0.00153 -0.00823 -0.00031 0.02450 3.49033 R16 2.70779 -0.00131 -0.00258 -0.00843 -0.04919 2.65860 R17 2.09944 0.00010 0.00071 0.00338 0.00409 2.10353 R18 2.09846 0.00030 0.00069 -0.00547 -0.00478 2.09368 R19 2.09240 0.00018 0.00358 0.00374 0.00732 2.09973 R20 2.08606 0.00022 -0.00091 0.00250 0.00159 2.08765 A1 2.09393 -0.00001 0.00001 -0.00522 0.00231 2.09624 A2 2.09456 0.00000 0.00014 0.00281 -0.00082 2.09375 A3 2.09468 0.00001 -0.00016 0.00244 -0.00149 2.09319 A4 2.10350 -0.00008 -0.00016 0.01421 -0.00013 2.10336 A5 2.08993 0.00002 0.00014 -0.00648 0.00074 2.09067 A6 2.08976 0.00006 0.00002 -0.00772 -0.00061 2.08915 A7 2.08660 0.00009 0.00053 -0.01099 -0.01283 2.07377 A8 2.08981 0.00011 -0.00052 -0.05737 0.00023 2.09004 A9 2.10677 -0.00020 0.00000 0.06821 0.00972 2.11649 A10 2.08421 0.00007 -0.00079 -0.00356 0.02679 2.11100 A11 2.15275 -0.00012 0.00229 0.06961 -0.05926 2.09349 A12 2.04622 0.00005 -0.00157 -0.06636 0.02899 2.07521 A13 2.10635 -0.00008 0.00017 0.01100 -0.01362 2.09273 A14 2.09072 0.00010 0.00003 -0.00621 0.00622 2.09693 A15 2.08611 -0.00002 -0.00020 -0.00479 0.00739 2.09351 A16 2.09173 0.00001 0.00020 -0.00541 -0.00295 2.08878 A17 2.09587 0.00001 -0.00024 0.00243 0.00105 2.09692 A18 2.09556 -0.00002 0.00003 0.00301 0.00191 2.09748 A19 1.94942 0.00025 -0.00121 -0.07438 -0.06156 1.88786 A20 1.68705 -0.00026 -0.01424 -0.02093 -0.12763 1.55942 A21 1.87951 0.00018 0.00548 0.01949 -0.01007 1.86944 A22 2.13182 0.00032 -0.01646 -0.12749 -0.31006 1.82176 A23 2.03763 0.00011 -0.00328 0.00258 -0.19045 1.84718 A24 1.93723 0.00010 -0.00373 -0.04860 -0.03996 1.89728 A25 1.93439 0.00011 0.00481 0.00935 0.08574 2.02013 A26 1.83291 0.00011 0.01128 0.07004 0.12226 1.95518 A27 1.79835 -0.00024 -0.00691 -0.04730 0.02234 1.82069 A28 1.91510 -0.00023 -0.00215 0.01866 0.00715 1.92225 A29 1.91396 0.00001 0.00366 0.09124 0.06300 1.97696 A30 1.93162 -0.00004 -0.00712 -0.03170 -0.03694 1.89469 A31 1.96356 -0.00002 0.00262 -0.02142 -0.00352 1.96005 A32 1.88221 0.00007 -0.00364 -0.02974 -0.02468 1.85754 A33 1.91093 0.00010 0.00854 -0.02757 -0.00853 1.90240 A34 1.85920 -0.00012 -0.00455 0.01542 0.00690 1.86610 D1 0.00446 0.00000 -0.00016 -0.01365 -0.01480 -0.01034 D2 -3.13405 0.00002 -0.00021 -0.01745 -0.02097 3.12816 D3 -3.14118 -0.00001 -0.00047 -0.00705 -0.00681 3.13520 D4 0.00349 0.00002 -0.00052 -0.01085 -0.01297 -0.00948 D5 0.00423 0.00000 0.00248 0.01348 0.01752 0.02175 D6 3.13967 0.00000 0.00230 0.01970 0.02296 -3.12055 D7 -3.13331 0.00001 0.00279 0.00687 0.00952 -3.12378 D8 0.00213 0.00001 0.00260 0.01309 0.01497 0.01710 D9 -0.00775 -0.00002 -0.00416 -0.00251 -0.00836 -0.01610 D10 3.13150 0.00007 -0.00387 -0.07472 -0.08646 3.04504 D11 3.13077 -0.00004 -0.00411 0.00129 -0.00219 3.12858 D12 -0.01317 0.00004 -0.00383 -0.07092 -0.08029 -0.09346 D13 0.00236 0.00003 0.00612 0.01864 0.02918 0.03154 D14 -3.13457 -0.00010 0.01531 0.10136 0.11525 -3.01932 D15 -3.13686 -0.00006 0.00583 0.09174 0.10852 -3.02834 D16 0.00940 -0.00018 0.01502 0.17446 0.19459 0.20399 D17 2.44378 0.00001 0.01235 0.41225 0.43267 2.87646 D18 -1.76498 0.00008 0.00577 0.41330 0.41737 -1.34761 D19 0.31262 -0.00011 -0.00311 0.39704 0.39931 0.71193 D20 -0.70018 0.00010 0.01264 0.33908 0.35258 -0.34760 D21 1.37424 0.00017 0.00606 0.34014 0.33728 1.71152 D22 -2.83135 -0.00002 -0.00282 0.32387 0.31922 -2.51212 D23 0.00632 -0.00003 -0.00385 -0.01896 -0.02671 -0.02039 D24 -3.13205 -0.00004 -0.00378 -0.01797 -0.02333 3.12781 D25 -3.13965 0.00009 -0.01246 -0.09633 -0.11213 3.03140 D26 0.00516 0.00008 -0.01239 -0.09534 -0.10875 -0.10359 D27 0.25229 -0.00006 -0.07951 -0.94940 -0.98457 -0.73228 D28 2.35157 0.00025 -0.06982 -0.89278 -0.98071 1.37086 D29 -1.79884 0.00010 -0.07183 -0.89611 -0.94008 -2.73891 D30 -2.88473 -0.00018 -0.07050 -0.86851 -0.90026 2.49820 D31 -0.78545 0.00012 -0.06082 -0.81189 -0.89640 -1.68185 D32 1.34733 -0.00002 -0.06283 -0.81521 -0.85577 0.49156 D33 -0.00966 0.00001 -0.00046 0.00286 0.00310 -0.00656 D34 3.13809 0.00002 -0.00027 -0.00335 -0.00234 3.13575 D35 3.12873 0.00003 -0.00053 0.00188 -0.00028 3.12845 D36 -0.00672 0.00003 -0.00034 -0.00433 -0.00572 -0.01243 D37 1.09368 -0.00028 -0.07499 -0.59827 -0.63865 0.45502 D38 -0.86224 -0.00043 -0.07402 -0.58863 -0.56446 -1.42670 D39 1.01071 -0.00006 0.01059 -0.16572 -0.17982 0.83089 D40 -1.09395 -0.00006 0.01929 -0.16266 -0.15576 -1.24971 D41 -3.11020 -0.00002 0.02220 -0.15019 -0.14643 3.02655 D42 -1.00221 -0.00028 0.01622 -0.08183 -0.06632 -1.06853 D43 -3.10687 -0.00028 0.02491 -0.07877 -0.04226 3.13406 D44 1.16006 -0.00023 0.02783 -0.06630 -0.03293 1.12713 D45 0.30913 0.00033 0.10952 1.13203 1.15725 1.46637 D46 -1.84478 0.00004 0.10771 1.13867 1.24615 -0.59863 D47 2.43322 0.00035 0.10864 1.11056 1.17245 -2.67751 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 1.598416 0.001800 NO RMS Displacement 0.406539 0.001200 NO Predicted change in Energy=-7.213073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.131737 -1.548615 0.130059 2 6 0 -3.741571 -1.598884 -0.009233 3 6 0 -2.989319 -0.412900 -0.102525 4 6 0 -3.659536 0.814984 -0.072988 5 6 0 -5.052347 0.873162 0.084968 6 6 0 -5.790576 -0.306694 0.190736 7 1 0 -5.705393 -2.471639 0.195415 8 1 0 -3.235572 -2.563068 -0.043027 9 1 0 -5.559580 1.837336 0.119060 10 1 0 -6.870462 -0.266640 0.318833 11 16 0 -0.686059 1.086841 -0.691719 12 8 0 -1.691188 1.954880 0.369609 13 8 0 -1.146248 1.333829 -2.061824 14 6 0 -2.906619 2.083642 -0.327126 15 1 0 -2.749635 2.192037 -1.423796 16 1 0 -3.362856 3.004979 0.085775 17 6 0 -1.479743 -0.482211 -0.126419 18 1 0 -1.117598 -0.662480 0.908451 19 1 0 -1.108167 -1.317153 -0.747100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398031 0.000000 3 C 2.435959 1.407531 0.000000 4 C 2.791989 2.416103 1.399200 0.000000 5 C 2.423498 2.799646 2.438277 1.402946 0.000000 6 C 1.407167 2.430672 2.818567 2.422611 1.395790 7 H 1.088727 2.158745 3.421145 3.880653 3.409746 8 H 2.157433 1.089417 2.165041 3.404685 3.889054 9 H 3.412892 3.889630 3.423288 2.166161 1.089990 10 H 2.168470 3.416498 3.906687 3.410789 2.158561 11 S 5.233068 4.124932 2.810940 3.049311 4.439974 12 O 4.916222 4.120295 2.741248 2.317250 3.542389 13 O 5.384883 4.421497 3.207309 3.246734 4.480909 14 C 4.284094 3.789353 2.507989 1.496985 2.497845 15 H 4.699080 4.166054 2.930684 2.132810 3.052586 16 H 4.885296 4.620389 3.443382 2.215694 2.720114 17 C 3.813143 2.525185 1.511356 2.537137 3.826907 18 H 4.183831 2.933297 2.141893 3.099609 4.303321 19 H 4.124572 2.749297 2.184464 3.392627 4.587633 6 7 8 9 10 6 C 0.000000 7 H 2.166626 0.000000 8 H 3.416712 2.482988 0.000000 9 H 2.157629 4.312118 4.979041 0.000000 10 H 1.088194 2.496926 4.314737 2.486974 0.000000 11 S 5.364398 6.216390 4.499184 4.997180 6.410926 12 O 4.685264 5.978148 4.792416 3.878279 5.635833 13 O 5.416191 6.353151 4.860723 4.948462 6.402786 14 C 3.781415 5.371850 4.666995 2.701472 4.653294 15 H 4.254139 5.753975 4.975308 3.225215 5.105200 16 H 4.107556 5.957587 5.570991 2.487989 4.802198 17 C 4.326047 4.681615 2.723942 4.699535 5.413370 18 H 4.741142 4.982905 3.000560 5.157851 5.796533 19 H 4.881139 4.832769 2.563956 5.524139 5.953473 11 12 13 14 15 11 S 0.000000 12 O 1.700057 0.000000 13 O 1.466276 2.567982 0.000000 14 C 2.461184 1.406873 2.582693 0.000000 15 H 2.452701 2.095914 1.927291 1.113139 0.000000 16 H 3.383636 1.994428 3.509741 1.107926 1.820912 17 C 1.847003 2.496030 2.674885 2.942764 3.232246 18 H 2.409750 2.733118 3.578911 3.502633 4.031277 19 H 2.441400 3.506160 2.959334 3.869912 3.932779 16 17 18 19 16 H 0.000000 17 C 3.968832 0.000000 18 H 4.378155 1.111127 0.000000 19 H 4.945516 1.104736 1.780318 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985244 -0.791006 0.139931 2 6 0 1.755513 -1.440415 -0.003321 3 6 0 0.564936 -0.698737 -0.119863 4 6 0 0.632767 0.697932 -0.070111 5 6 0 1.865210 1.356472 0.055052 6 6 0 3.043348 0.614866 0.156264 7 1 0 3.899987 -1.373647 0.235333 8 1 0 1.717944 -2.528907 -0.027907 9 1 0 1.903930 2.445497 0.079598 10 1 0 4.002210 1.121153 0.248035 11 16 0 -2.225703 -0.363832 -0.080427 12 8 0 -1.499231 0.899960 -0.955221 13 8 0 -2.204917 -0.006498 1.341489 14 6 0 -0.626562 1.506450 -0.033316 15 1 0 -1.033730 1.486100 1.002483 16 1 0 -0.537454 2.552404 -0.387634 17 6 0 -0.738260 -1.411328 -0.399310 18 1 0 -0.769468 -1.681820 -1.476558 19 1 0 -0.832167 -2.352571 0.171379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2792944 0.7443889 0.6308267 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 346.2215309515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996909 0.076796 0.016402 -0.002544 Ang= 9.01 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) = -0.618756645649E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 0.9982 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 0.000379789 0.005707054 -0.000187290 2 6 -0.000095102 0.000273450 0.000523861 3 6 0.012113232 -0.007797506 0.003641446 4 6 -0.015462752 0.002449874 -0.005865812 5 6 -0.001633793 -0.003947042 -0.000259287 6 6 0.003527550 -0.004998288 0.000204012 7 1 0.000234851 0.000565631 -0.000022127 8 1 -0.000566928 0.000631475 -0.000017655 9 1 0.000579528 -0.000692085 0.000006971 10 1 0.000495827 -0.000410112 -0.000224792 11 16 0.016585480 -0.026830811 0.010660440 12 8 0.021003054 0.019391803 -0.000857892 13 8 0.005514937 0.001308382 -0.006944085 14 6 -0.027434846 0.009466060 0.012773125 15 1 -0.006717165 0.009303284 -0.006451041 16 1 -0.002232099 -0.001400668 -0.000837897 17 6 -0.003041976 -0.002692778 -0.005249153 18 1 -0.000696143 -0.000368405 -0.001341785 19 1 -0.002553444 0.000040682 0.000448960 ------------------------------------------------------------------- Cartesian Forces: Max 0.027434846 RMS 0.008205688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033631738 RMS 0.006719209 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 19 17 DE= 1.58D-02 DEPred=-7.21D-03 R=-2.19D+00 Trust test=-2.19D+00 RLast= 2.72D+00 DXMaxT set to 3.57D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70910. Iteration 1 RMS(Cart)= 0.11528231 RMS(Int)= 0.11421100 Iteration 2 RMS(Cart)= 0.07948723 RMS(Int)= 0.04865301 Iteration 3 RMS(Cart)= 0.06017950 RMS(Int)= 0.00642387 Iteration 4 RMS(Cart)= 0.00374319 RMS(Int)= 0.00542588 Iteration 5 RMS(Cart)= 0.00000979 RMS(Int)= 0.00542587 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00542587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64190 -0.00351 -0.00508 0.00000 -0.00645 2.63545 R2 2.65916 -0.00644 -0.01017 0.00000 -0.01230 2.64686 R3 2.05740 -0.00060 0.00033 0.00000 0.00033 2.05772 R4 2.65985 -0.00270 -0.00093 0.00000 -0.00020 2.65965 R5 2.05870 -0.00082 -0.00072 0.00000 -0.00072 2.05798 R6 2.64411 0.01574 0.01010 0.00000 0.01204 2.65615 R7 2.85605 -0.00241 -0.03376 0.00000 -0.03834 2.81771 R8 2.65118 -0.00028 0.00358 0.00000 0.00494 2.65612 R9 2.82889 0.01200 0.01355 0.00000 0.01774 2.84664 R10 2.63766 -0.00091 -0.00148 0.00000 -0.00222 2.63544 R11 2.05978 -0.00088 -0.00026 0.00000 -0.00026 2.05952 R12 2.05639 -0.00053 0.00021 0.00000 0.00021 2.05659 R13 3.21264 0.02355 -0.02166 0.00000 -0.02160 3.19104 R14 2.77086 0.00498 -0.00688 0.00000 -0.00688 2.76398 R15 3.49033 -0.00141 -0.01683 0.00000 -0.02012 3.47021 R16 2.65860 0.03363 0.03318 0.00000 0.03788 2.69649 R17 2.10353 0.00631 -0.00223 0.00000 -0.00223 2.10130 R18 2.09368 -0.00056 0.00246 0.00000 0.00246 2.09614 R19 2.09973 -0.00142 -0.00455 0.00000 -0.00455 2.09518 R20 2.08765 -0.00114 -0.00084 0.00000 -0.00084 2.08681 A1 2.09624 0.00235 -0.00212 0.00000 -0.00306 2.09319 A2 2.09375 -0.00107 0.00087 0.00000 0.00134 2.09509 A3 2.09319 -0.00128 0.00125 0.00000 0.00172 2.09491 A4 2.10336 0.00105 0.00178 0.00000 0.00377 2.10713 A5 2.09067 -0.00074 -0.00117 0.00000 -0.00217 2.08850 A6 2.08915 -0.00031 -0.00060 0.00000 -0.00160 2.08755 A7 2.07377 -0.00198 0.00759 0.00000 0.00762 2.08139 A8 2.09004 -0.00824 -0.00700 0.00000 -0.01512 2.07492 A9 2.11649 0.00993 0.00137 0.00000 0.00986 2.12635 A10 2.11100 -0.00379 -0.01903 0.00000 -0.02297 2.08802 A11 2.09349 -0.00098 0.04956 0.00000 0.06691 2.16039 A12 2.07521 0.00490 -0.02823 0.00000 -0.04122 2.03399 A13 2.09273 0.00042 0.01063 0.00000 0.01387 2.10660 A14 2.09693 -0.00040 -0.00491 0.00000 -0.00653 2.09040 A15 2.09351 -0.00002 -0.00571 0.00000 -0.00733 2.08618 A16 2.08878 0.00189 0.00145 0.00000 0.00114 2.08993 A17 2.09692 -0.00134 -0.00051 0.00000 -0.00036 2.09657 A18 2.09748 -0.00055 -0.00094 0.00000 -0.00079 2.09669 A19 1.88786 -0.00100 0.03321 0.00000 0.03211 1.91997 A20 1.55942 -0.00085 0.08579 0.00000 0.09825 1.65767 A21 1.86944 -0.00010 0.00983 0.00000 0.01356 1.88299 A22 1.82176 0.02024 0.19680 0.00000 0.22428 2.04605 A23 1.84718 -0.00617 0.13031 0.00000 0.15825 2.00543 A24 1.89728 -0.00271 0.02258 0.00000 0.01696 1.91424 A25 2.02013 0.00461 -0.05862 0.00000 -0.06599 1.95414 A26 1.95518 0.00107 -0.07490 0.00000 -0.08125 1.87392 A27 1.82069 0.00828 -0.02205 0.00000 -0.03253 1.78816 A28 1.92225 -0.00461 -0.00150 0.00000 0.00074 1.92299 A29 1.97696 0.00896 -0.03147 0.00000 -0.02712 1.94984 A30 1.89469 -0.00803 0.02048 0.00000 0.02028 1.91497 A31 1.96005 0.00091 0.00022 0.00000 -0.00188 1.95817 A32 1.85754 -0.00078 0.01220 0.00000 0.01199 1.86953 A33 1.90240 -0.00274 0.00346 0.00000 0.00113 1.90353 A34 1.86610 0.00114 -0.00284 0.00000 -0.00237 1.86373 D1 -0.01034 -0.00086 0.00855 0.00000 0.00850 -0.00184 D2 3.12816 -0.00179 0.01247 0.00000 0.01299 3.14115 D3 3.13520 0.00018 0.00368 0.00000 0.00343 3.13863 D4 -0.00948 -0.00075 0.00760 0.00000 0.00792 -0.00157 D5 0.02175 0.00079 -0.00998 0.00000 -0.01033 0.01142 D6 -3.12055 0.00071 -0.01308 0.00000 -0.01306 -3.13361 D7 -3.12378 -0.00024 -0.00511 0.00000 -0.00526 -3.12905 D8 0.01710 -0.00033 -0.00821 0.00000 -0.00799 0.00911 D9 -0.01610 -0.00040 0.00475 0.00000 0.00531 -0.01079 D10 3.04504 -0.00413 0.05018 0.00000 0.05159 3.09663 D11 3.12858 0.00053 0.00083 0.00000 0.00083 3.12941 D12 -0.09346 -0.00319 0.04626 0.00000 0.04711 -0.04636 D13 0.03154 0.00174 -0.01692 0.00000 -0.01776 0.01377 D14 -3.01932 -0.00029 -0.06386 0.00000 -0.06457 -3.08389 D15 -3.02834 0.00641 -0.06299 0.00000 -0.06426 -3.09260 D16 0.20399 0.00438 -0.10992 0.00000 -0.11106 0.09293 D17 2.87646 0.00212 -0.24630 0.00000 -0.24902 2.62744 D18 -1.34761 0.00126 -0.23728 0.00000 -0.23748 -1.58509 D19 0.71193 -0.00195 -0.22724 0.00000 -0.22837 0.48356 D20 -0.34760 -0.00228 -0.19967 0.00000 -0.20164 -0.54924 D21 1.71152 -0.00315 -0.19066 0.00000 -0.19011 1.52141 D22 -2.51212 -0.00636 -0.18061 0.00000 -0.18100 -2.69312 D23 -0.02039 -0.00191 0.01563 0.00000 0.01606 -0.00432 D24 3.12781 -0.00105 0.01384 0.00000 0.01370 3.14151 D25 3.03140 -0.00020 0.06316 0.00000 0.06505 3.09646 D26 -0.10359 0.00067 0.06138 0.00000 0.06269 -0.04090 D27 -0.73228 0.01112 0.55562 0.00000 0.55357 -0.17871 D28 1.37086 0.00750 0.56055 0.00000 0.56286 1.93372 D29 -2.73891 0.00253 0.53380 0.00000 0.52979 -2.20912 D30 2.49820 0.00957 0.50955 0.00000 0.50737 3.00557 D31 -1.68185 0.00595 0.51448 0.00000 0.51666 -1.16519 D32 0.49156 0.00099 0.48773 0.00000 0.48360 0.97516 D33 -0.00656 0.00068 -0.00200 0.00000 -0.00180 -0.00836 D34 3.13575 0.00077 0.00109 0.00000 0.00093 3.13667 D35 3.12845 -0.00018 -0.00022 0.00000 0.00056 3.12900 D36 -0.01243 -0.00010 0.00287 0.00000 0.00328 -0.00915 D37 0.45502 0.01147 0.36674 0.00000 0.36293 0.81796 D38 -1.42670 0.01196 0.31627 0.00000 0.30578 -1.12092 D39 0.83089 -0.01029 0.10144 0.00000 0.10502 0.93591 D40 -1.24971 -0.00506 0.08685 0.00000 0.08812 -1.16160 D41 3.02655 -0.00465 0.08202 0.00000 0.08406 3.11061 D42 -1.06853 -0.00895 0.03346 0.00000 0.03413 -1.03440 D43 3.13406 -0.00373 0.01887 0.00000 0.01723 -3.13190 D44 1.12713 -0.00331 0.01405 0.00000 0.01317 1.14031 D45 1.46637 -0.01508 -0.65453 0.00000 -0.65057 0.81581 D46 -0.59863 -0.00861 -0.71618 0.00000 -0.71990 -1.31853 D47 -2.67751 -0.00865 -0.66979 0.00000 -0.66655 2.93912 Item Value Threshold Converged? Maximum Force 0.033632 0.000450 NO RMS Force 0.006719 0.000300 NO Maximum Displacement 1.060302 0.001800 NO RMS Displacement 0.241398 0.001200 NO Predicted change in Energy=-1.712359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.107972 -1.550903 0.064378 2 6 0 -3.714977 -1.589440 0.009264 3 6 0 -2.964030 -0.400140 -0.040665 4 6 0 -3.633994 0.835469 -0.047734 5 6 0 -5.037978 0.865160 0.011814 6 6 0 -5.773220 -0.318340 0.072644 7 1 0 -5.677953 -2.478029 0.099886 8 1 0 -3.202207 -2.550188 0.003469 9 1 0 -5.559726 1.821994 0.006543 10 1 0 -6.859825 -0.284465 0.123100 11 16 0 -0.711733 0.919992 -0.938602 12 8 0 -1.516210 2.112345 -0.053977 13 8 0 -1.207971 0.897165 -2.314295 14 6 0 -2.937301 2.165314 -0.171411 15 1 0 -3.172060 2.620654 -1.158327 16 1 0 -3.219259 2.859081 0.646863 17 6 0 -1.475532 -0.487636 -0.040047 18 1 0 -1.099132 -0.452236 1.002225 19 1 0 -1.113127 -1.434389 -0.477981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394618 0.000000 3 C 2.435524 1.407426 0.000000 4 C 2.807125 2.426930 1.405572 0.000000 5 C 2.417648 2.788441 2.430021 1.405560 0.000000 6 C 1.400655 2.419933 2.812664 2.433527 1.394616 7 H 1.088899 2.156636 3.420929 3.896001 3.405031 8 H 2.152724 1.089038 2.163650 3.413464 3.877464 9 H 3.403507 3.878271 3.417272 2.164398 1.089853 10 H 2.162476 3.406756 3.900951 3.418979 2.157115 11 S 5.141811 4.026807 2.760776 3.056207 4.429752 12 O 5.131682 4.306018 2.899818 2.472946 3.736664 13 O 5.182773 4.226963 3.152164 3.320646 4.481157 14 C 4.310183 3.838698 2.568922 1.506375 2.477260 15 H 4.758640 4.402604 3.227637 2.152600 2.816495 16 H 4.832648 4.521239 3.340712 2.179329 2.772498 17 C 3.786300 2.496301 1.491068 2.531724 3.811007 18 H 4.261153 3.020240 2.137329 3.030862 4.269773 19 H 4.033177 2.651617 2.164892 3.419377 4.575181 6 7 8 9 10 6 C 0.000000 7 H 2.161961 0.000000 8 H 3.405296 2.478673 0.000000 9 H 2.151970 4.302660 4.967281 0.000000 10 H 1.088303 2.491804 4.304182 2.478106 0.000000 11 S 5.307988 6.106419 4.374027 5.020951 6.354287 12 O 4.903713 6.198009 4.958337 4.054379 5.859204 13 O 5.293055 6.099258 4.607955 5.017905 6.267424 14 C 3.777636 5.398649 4.726173 2.650783 4.634042 15 H 4.113272 5.818863 5.299838 2.774118 4.866352 16 H 4.116849 5.901618 5.447424 2.638815 4.838380 17 C 4.302498 4.652053 2.690246 4.692249 5.390595 18 H 4.767510 5.087598 3.133982 5.104939 5.829802 19 H 4.823403 4.718130 2.416827 5.532724 5.891363 11 12 13 14 15 11 S 0.000000 12 O 1.688624 0.000000 13 O 1.462635 2.584707 0.000000 14 C 2.663187 1.426919 3.031622 0.000000 15 H 2.998956 2.054217 2.857327 1.111958 0.000000 16 H 3.544214 1.987251 4.082015 1.109227 1.821480 17 C 1.836357 2.600337 2.676091 3.031859 3.713519 18 H 2.408297 2.804745 3.582182 3.407030 4.290416 19 H 2.432366 3.594660 2.969376 4.047154 4.598418 16 17 18 19 16 H 0.000000 17 C 3.835745 0.000000 18 H 3.947916 1.108720 0.000000 19 H 4.912733 1.104294 1.776465 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.931275 -0.856658 0.150825 2 6 0 1.698490 -1.441706 -0.137132 3 6 0 0.545031 -0.649992 -0.290659 4 6 0 0.643180 0.743771 -0.137614 5 6 0 1.890274 1.325390 0.148871 6 6 0 3.029997 0.533774 0.287892 7 1 0 3.815992 -1.480170 0.270032 8 1 0 1.626807 -2.523195 -0.243183 9 1 0 1.968932 2.405863 0.267911 10 1 0 3.991826 0.994271 0.505221 11 16 0 -2.188028 -0.398011 0.007299 12 8 0 -1.747533 1.084644 -0.670308 13 8 0 -2.056168 -0.341854 1.462895 14 6 0 -0.535414 1.679222 -0.208420 15 1 0 -0.737108 2.104317 0.799084 16 1 0 -0.374156 2.494911 -0.942607 17 6 0 -0.740009 -1.312526 -0.655355 18 1 0 -0.847540 -1.338651 -1.758540 19 1 0 -0.783632 -2.359139 -0.305835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1138550 0.7509925 0.6303631 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 343.9039027563 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 Lowest energy guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.016949 0.003697 -0.000247 Ang= 1.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999015 -0.043241 -0.009704 0.002175 Ang= -5.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776698908844E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9977 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 0.000193564 0.000820107 -0.000058960 2 6 0.000025579 -0.000100805 0.000043581 3 6 0.001157883 -0.000030281 0.001223932 4 6 -0.000762759 0.000525050 -0.000033907 5 6 -0.000389003 -0.000915103 -0.000100274 6 6 0.000704373 -0.000507276 0.000054807 7 1 0.000077796 0.000145259 0.000039936 8 1 -0.000173710 0.000124270 0.000018793 9 1 0.000047814 -0.000130430 0.000019275 10 1 0.000111199 -0.000046692 -0.000103199 11 16 -0.001442296 -0.004331331 0.002955031 12 8 0.000657572 0.001872973 -0.000168137 13 8 0.000468127 0.000204847 -0.000669711 14 6 -0.000360708 -0.001342881 -0.000558064 15 1 -0.000494612 0.001311237 0.000181249 16 1 -0.000058289 0.000427498 0.000090325 17 6 0.000628419 0.002820538 -0.003012775 18 1 0.000112439 -0.000548784 -0.000015959 19 1 -0.000503389 -0.000298197 0.000094055 ------------------------------------------------------------------- Cartesian Forces: Max 0.004331331 RMS 0.001051973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003541595 RMS 0.000570740 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 20 17 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.48234. Iteration 1 RMS(Cart)= 0.04548674 RMS(Int)= 0.00176475 Iteration 2 RMS(Cart)= 0.00207211 RMS(Int)= 0.00048512 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00048512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63545 -0.00080 -0.00035 0.00000 -0.00047 2.63498 R2 2.64686 -0.00105 -0.00099 0.00000 -0.00117 2.64568 R3 2.05772 -0.00016 0.00006 0.00000 0.00006 2.05779 R4 2.65965 -0.00042 -0.00054 0.00000 -0.00048 2.65917 R5 2.05798 -0.00019 -0.00014 0.00000 -0.00014 2.05784 R6 2.65615 0.00057 0.00106 0.00000 0.00125 2.65739 R7 2.81771 -0.00138 -0.00447 0.00000 -0.00488 2.81283 R8 2.65612 0.00004 0.00005 0.00000 0.00017 2.65630 R9 2.84664 0.00073 0.00066 0.00000 0.00106 2.84769 R10 2.63544 -0.00045 0.00007 0.00000 0.00000 2.63544 R11 2.05952 -0.00014 -0.00005 0.00000 -0.00005 2.05947 R12 2.05659 -0.00012 0.00004 0.00000 0.00004 2.05664 R13 3.19104 0.00136 -0.00431 0.00000 -0.00428 3.18676 R14 2.76398 0.00047 -0.00136 0.00000 -0.00136 2.76262 R15 3.47021 -0.00354 -0.00174 0.00000 -0.00209 3.46812 R16 2.69649 0.00133 0.00430 0.00000 0.00472 2.70120 R17 2.10130 0.00048 -0.00044 0.00000 -0.00044 2.10085 R18 2.09614 0.00035 0.00049 0.00000 0.00049 2.09662 R19 2.09518 0.00001 -0.00090 0.00000 -0.00090 2.09428 R20 2.08681 0.00005 -0.00017 0.00000 -0.00017 2.08665 A1 2.09319 0.00018 0.00003 0.00000 -0.00005 2.09313 A2 2.09509 -0.00008 -0.00005 0.00000 -0.00001 2.09507 A3 2.09491 -0.00010 0.00002 0.00000 0.00006 2.09498 A4 2.10713 -0.00003 -0.00061 0.00000 -0.00044 2.10670 A5 2.08850 -0.00008 0.00025 0.00000 0.00016 2.08866 A6 2.08755 0.00011 0.00036 0.00000 0.00027 2.08782 A7 2.08139 0.00018 0.00149 0.00000 0.00150 2.08289 A8 2.07492 -0.00104 0.00253 0.00000 0.00182 2.07674 A9 2.12635 0.00086 -0.00382 0.00000 -0.00308 2.12327 A10 2.08802 -0.00066 -0.00186 0.00000 -0.00222 2.08580 A11 2.16039 -0.00039 0.00144 0.00000 0.00302 2.16341 A12 2.03399 0.00105 0.00068 0.00000 -0.00050 2.03349 A13 2.10660 0.00010 0.00054 0.00000 0.00083 2.10743 A14 2.09040 -0.00003 -0.00019 0.00000 -0.00034 2.09006 A15 2.08618 -0.00007 -0.00035 0.00000 -0.00050 2.08568 A16 2.08993 0.00023 0.00043 0.00000 0.00041 2.09034 A17 2.09657 -0.00016 -0.00018 0.00000 -0.00016 2.09640 A18 2.09669 -0.00007 -0.00026 0.00000 -0.00025 2.09644 A19 1.91997 -0.00030 0.00710 0.00000 0.00691 1.92688 A20 1.65767 0.00062 0.01097 0.00000 0.01217 1.66984 A21 1.88299 0.00057 0.00015 0.00000 0.00037 1.88336 A22 2.04605 -0.00017 0.02569 0.00000 0.02810 2.07414 A23 2.00543 -0.00085 0.01231 0.00000 0.01487 2.02030 A24 1.91424 0.00069 0.00718 0.00000 0.00669 1.92093 A25 1.95414 0.00036 -0.00804 0.00000 -0.00873 1.94541 A26 1.87392 0.00052 -0.01176 0.00000 -0.01251 1.86141 A27 1.78816 -0.00005 0.00069 0.00000 -0.00012 1.78804 A28 1.92299 -0.00075 -0.00138 0.00000 -0.00122 1.92177 A29 1.94984 0.00039 -0.00832 0.00000 -0.00796 1.94188 A30 1.91497 -0.00030 0.00415 0.00000 0.00411 1.91908 A31 1.95817 -0.00036 0.00105 0.00000 0.00090 1.95907 A32 1.86953 0.00001 0.00251 0.00000 0.00252 1.87205 A33 1.90353 0.00036 0.00181 0.00000 0.00159 1.90512 A34 1.86373 -0.00011 -0.00079 0.00000 -0.00075 1.86299 D1 -0.00184 0.00003 0.00171 0.00000 0.00170 -0.00014 D2 3.14115 0.00006 0.00222 0.00000 0.00222 -3.13981 D3 3.13863 0.00000 0.00085 0.00000 0.00083 3.13946 D4 -0.00157 0.00004 0.00135 0.00000 0.00136 -0.00021 D5 0.01142 -0.00003 -0.00180 0.00000 -0.00182 0.00960 D6 -3.13361 -0.00006 -0.00260 0.00000 -0.00259 -3.13620 D7 -3.12905 0.00000 -0.00094 0.00000 -0.00096 -3.13000 D8 0.00911 -0.00004 -0.00173 0.00000 -0.00172 0.00739 D9 -0.01079 0.00000 0.00067 0.00000 0.00071 -0.01008 D10 3.09663 0.00018 0.00925 0.00000 0.00928 3.10591 D11 3.12941 -0.00003 0.00017 0.00000 0.00018 3.12959 D12 -0.04636 0.00015 0.00875 0.00000 0.00875 -0.03761 D13 0.01377 -0.00004 -0.00294 0.00000 -0.00298 0.01080 D14 -3.08389 -0.00004 -0.01229 0.00000 -0.01239 -3.09628 D15 -3.09260 -0.00019 -0.01185 0.00000 -0.01189 -3.10449 D16 0.09293 -0.00019 -0.02120 0.00000 -0.02130 0.07163 D17 2.62744 0.00017 -0.04742 0.00000 -0.04766 2.57978 D18 -1.58509 0.00024 -0.04686 0.00000 -0.04686 -1.63195 D19 0.48356 -0.00032 -0.04442 0.00000 -0.04450 0.43906 D20 -0.54924 0.00034 -0.03856 0.00000 -0.03878 -0.58803 D21 1.52141 0.00041 -0.03799 0.00000 -0.03799 1.48342 D22 -2.69312 -0.00015 -0.03555 0.00000 -0.03563 -2.72875 D23 -0.00432 0.00004 0.00288 0.00000 0.00289 -0.00144 D24 3.14151 0.00003 0.00281 0.00000 0.00279 -3.13889 D25 3.09646 0.00001 0.01158 0.00000 0.01170 3.10816 D26 -0.04090 0.00000 0.01151 0.00000 0.01160 -0.02929 D27 -0.17871 -0.00037 0.11093 0.00000 0.11091 -0.06780 D28 1.93372 0.00024 0.10980 0.00000 0.11013 2.04385 D29 -2.20912 0.00002 0.10756 0.00000 0.10731 -2.10181 D30 3.00557 -0.00033 0.10187 0.00000 0.10180 3.10737 D31 -1.16519 0.00028 0.10075 0.00000 0.10102 -1.06417 D32 0.97516 0.00006 0.09850 0.00000 0.09820 1.07335 D33 -0.00836 0.00000 -0.00049 0.00000 -0.00047 -0.00883 D34 3.13667 0.00003 0.00030 0.00000 0.00030 3.13697 D35 3.12900 0.00001 -0.00042 0.00000 -0.00037 3.12863 D36 -0.00915 0.00004 0.00037 0.00000 0.00040 -0.00876 D37 0.81796 0.00089 0.07441 0.00000 0.07415 0.89211 D38 -1.12092 0.00008 0.06764 0.00000 0.06682 -1.05409 D39 0.93591 -0.00042 0.01834 0.00000 0.01863 0.95453 D40 -1.16160 -0.00029 0.01657 0.00000 0.01667 -1.14493 D41 3.11061 -0.00034 0.01524 0.00000 0.01541 3.12602 D42 -1.03440 -0.00046 0.00630 0.00000 0.00632 -1.02807 D43 -3.13190 -0.00034 0.00453 0.00000 0.00437 -3.12753 D44 1.14031 -0.00039 0.00320 0.00000 0.00310 1.14341 D45 0.81581 -0.00032 -0.13143 0.00000 -0.13102 0.68478 D46 -1.31853 -0.00103 -0.13992 0.00000 -0.14007 -1.45860 D47 2.93912 -0.00037 -0.13410 0.00000 -0.13372 2.80540 Item Value Threshold Converged? Maximum Force 0.003542 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.163929 0.001800 NO RMS Displacement 0.045655 0.001200 NO Predicted change in Energy=-1.229344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.103801 -1.550625 0.051245 2 6 0 -3.710461 -1.587378 0.012287 3 6 0 -2.961170 -0.397014 -0.029352 4 6 0 -3.631583 0.839038 -0.043802 5 6 0 -5.036407 0.865221 -0.003258 6 6 0 -5.770382 -0.319462 0.049305 7 1 0 -5.672947 -2.478497 0.081266 8 1 0 -3.196317 -2.547324 0.012271 9 1 0 -5.560127 1.820863 -0.016832 10 1 0 -6.857650 -0.287128 0.084727 11 16 0 -0.728455 0.894919 -0.983702 12 8 0 -1.507821 2.129900 -0.140364 13 8 0 -1.235049 0.814147 -2.352656 14 6 0 -2.936600 2.172368 -0.144225 15 1 0 -3.237391 2.689576 -1.081216 16 1 0 -3.159165 2.813325 0.733611 17 6 0 -1.474989 -0.479561 -0.023687 18 1 0 -1.095682 -0.399484 1.014542 19 1 0 -1.108209 -1.441478 -0.423013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394369 0.000000 3 C 2.434786 1.407174 0.000000 4 C 2.808371 2.428346 1.406231 0.000000 5 C 2.417399 2.788121 2.429099 1.405653 0.000000 6 C 1.400034 2.419145 2.811383 2.434185 1.394617 7 H 1.088933 2.156433 3.420313 3.897287 3.404816 8 H 2.152539 1.088962 2.163530 3.414682 3.877065 9 H 3.402910 3.877915 3.416681 2.164253 1.089826 10 H 2.161835 3.405980 3.899698 3.419397 2.156983 11 S 5.118149 4.005765 2.750435 3.051997 4.418212 12 O 5.149179 4.323550 2.917163 2.487170 3.750884 13 O 5.132068 4.181858 3.137538 3.327882 4.469071 14 C 4.312266 3.841751 2.572065 1.506935 2.477437 15 H 4.769198 4.439806 3.272575 2.157800 2.779698 16 H 4.826105 4.493376 3.305690 2.173789 2.803948 17 C 3.784319 2.495173 1.488483 2.527846 3.806909 18 H 4.279963 3.041821 2.137701 3.014104 4.262008 19 H 4.025119 2.642439 2.163178 3.422275 4.574690 6 7 8 9 10 6 C 0.000000 7 H 2.161468 0.000000 8 H 3.404490 2.478546 0.000000 9 H 2.151644 4.301958 4.966840 0.000000 10 H 1.088325 2.491110 4.303381 2.477399 0.000000 11 S 5.287992 6.079646 4.351017 5.013707 6.332914 12 O 4.919835 6.215683 4.975012 4.065950 5.874807 13 O 5.255828 6.038245 4.554002 5.017554 6.226337 14 C 3.778491 5.400831 4.729422 2.650033 4.634239 15 H 4.092484 5.830289 5.350002 2.698643 4.829747 16 H 4.135346 5.894746 5.409092 2.704213 4.869564 17 C 4.298996 4.650765 2.690708 4.688321 5.387191 18 H 4.773983 5.113184 3.167086 5.091655 5.837590 19 H 4.818492 4.708135 2.402616 5.534205 5.886118 11 12 13 14 15 11 S 0.000000 12 O 1.686360 0.000000 13 O 1.461915 2.588406 0.000000 14 C 2.685610 1.429415 3.101162 0.000000 15 H 3.086270 2.046913 3.023767 1.111724 0.000000 16 H 3.540875 1.989431 4.150178 1.109485 1.820722 17 C 1.835249 2.612275 2.674948 3.030440 3.777282 18 H 2.409008 2.810953 3.581947 3.368404 4.303651 19 H 2.432558 3.604764 2.971103 4.059633 4.693852 16 17 18 19 16 H 0.000000 17 C 3.775321 0.000000 18 H 3.828711 1.108244 0.000000 19 H 4.862874 1.104206 1.775520 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917456 -0.866379 0.152867 2 6 0 1.686322 -1.440084 -0.162469 3 6 0 0.540373 -0.639276 -0.322613 4 6 0 0.642638 0.752499 -0.149431 5 6 0 1.888522 1.321063 0.167375 6 6 0 3.021212 0.520589 0.313020 7 1 0 3.796895 -1.496565 0.276271 8 1 0 1.610027 -2.519501 -0.284443 9 1 0 1.971809 2.398956 0.304962 10 1 0 3.981645 0.972089 0.554197 11 16 0 -2.177815 -0.400757 0.023010 12 8 0 -1.775799 1.111422 -0.605883 13 8 0 -2.019675 -0.406716 1.476335 14 6 0 -0.525593 1.700050 -0.240193 15 1 0 -0.684738 2.203995 0.737889 16 1 0 -0.374416 2.455609 -1.038461 17 6 0 -0.744483 -1.286637 -0.704255 18 1 0 -0.867518 -1.262952 -1.805394 19 1 0 -0.783554 -2.348122 -0.402601 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0881677 0.7548841 0.6328968 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 343.7896694751 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 Lowest energy guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008743 0.001911 -0.000092 Ang= 1.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.008186 -0.001792 0.000155 Ang= -0.96 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) = -0.777798264340E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9977 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 0.000163522 0.000321774 -0.000032829 2 6 0.000011094 -0.000111394 0.000049806 3 6 -0.000087675 0.000559334 0.000973845 4 6 0.000239936 0.000458490 -0.000305167 5 6 -0.000261677 -0.000573766 -0.000060679 6 6 0.000437934 -0.000042527 0.000061395 7 1 0.000059208 0.000104086 0.000031282 8 1 -0.000128087 0.000077957 0.000012525 9 1 0.000012246 -0.000071103 0.000023922 10 1 0.000072443 -0.000010733 -0.000084135 11 16 -0.001733011 -0.002295956 0.002254419 12 8 -0.000539020 0.000084522 0.000419678 13 8 0.000380492 -0.000128509 -0.000463805 14 6 0.000682710 -0.001854789 -0.000973931 15 1 -0.000454549 0.000765464 0.000313115 16 1 0.000047957 0.000616951 0.000142637 17 6 0.001142500 0.002932841 -0.002584718 18 1 0.000214429 -0.000521725 0.000160181 19 1 -0.000260452 -0.000310915 0.000062459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932841 RMS 0.000836525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003197454 RMS 0.000396589 Search for a local minimum. Step number 21 out of a maximum of 111 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 17 20 21 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00099 0.00624 0.01021 0.01648 0.01850 Eigenvalues --- 0.02011 0.02044 0.02126 0.02155 0.02207 Eigenvalues --- 0.02289 0.04653 0.05121 0.06119 0.07735 Eigenvalues --- 0.08173 0.09977 0.10488 0.12112 0.12867 Eigenvalues --- 0.13342 0.16001 0.16008 0.16029 0.16041 Eigenvalues --- 0.21425 0.21693 0.22002 0.22775 0.24200 Eigenvalues --- 0.24950 0.31061 0.33512 0.33654 0.33685 Eigenvalues --- 0.33732 0.34291 0.37034 0.37381 0.37495 Eigenvalues --- 0.37642 0.39071 0.39843 0.41452 0.42298 Eigenvalues --- 0.43500 0.44911 0.46395 0.48503 0.55687 Eigenvalues --- 0.56800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-3.71337939D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99010 0.00990 Iteration 1 RMS(Cart)= 0.02917909 RMS(Int)= 0.00052123 Iteration 2 RMS(Cart)= 0.00062788 RMS(Int)= 0.00013307 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 -0.00048 0.00000 -0.00323 -0.00319 2.63179 R2 2.64568 -0.00048 0.00001 -0.00174 -0.00167 2.64401 R3 2.05779 -0.00012 0.00000 -0.00076 -0.00076 2.05703 R4 2.65917 -0.00018 0.00000 -0.00006 -0.00008 2.65909 R5 2.05784 -0.00013 0.00000 -0.00041 -0.00041 2.05743 R6 2.65739 -0.00037 -0.00001 -0.00083 -0.00096 2.65643 R7 2.81283 -0.00038 0.00005 -0.00035 -0.00033 2.81249 R8 2.65630 -0.00001 0.00000 0.00196 0.00192 2.65822 R9 2.84769 -0.00052 -0.00001 -0.00053 -0.00057 2.84713 R10 2.63544 -0.00043 0.00000 -0.00257 -0.00254 2.63291 R11 2.05947 -0.00007 0.00000 -0.00015 -0.00015 2.05932 R12 2.05664 -0.00008 0.00000 -0.00054 -0.00054 2.05610 R13 3.18676 0.00011 0.00004 -0.00146 -0.00133 3.18543 R14 2.76262 0.00031 0.00001 0.00216 0.00218 2.76480 R15 3.46812 -0.00320 0.00002 -0.00620 -0.00619 3.46193 R16 2.70120 -0.00040 -0.00005 -0.00053 -0.00055 2.70065 R17 2.10085 0.00022 0.00000 0.00103 0.00103 2.10189 R18 2.09662 0.00046 0.00000 0.00171 0.00171 2.09833 R19 2.09428 0.00019 0.00001 -0.00065 -0.00064 2.09364 R20 2.08665 0.00016 0.00000 0.00205 0.00205 2.08870 A1 2.09313 0.00004 0.00000 0.00028 0.00030 2.09343 A2 2.09507 -0.00001 0.00000 0.00008 0.00007 2.09514 A3 2.09498 -0.00002 0.00000 -0.00036 -0.00037 2.09461 A4 2.10670 -0.00008 0.00000 0.00056 0.00049 2.10718 A5 2.08866 -0.00004 0.00000 -0.00039 -0.00035 2.08831 A6 2.08782 0.00012 0.00000 -0.00018 -0.00014 2.08768 A7 2.08289 0.00017 -0.00001 -0.00009 -0.00004 2.08285 A8 2.07674 -0.00045 -0.00002 -0.00762 -0.00730 2.06943 A9 2.12327 0.00029 0.00003 0.00798 0.00755 2.13082 A10 2.08580 -0.00024 0.00002 -0.00137 -0.00127 2.08453 A11 2.16341 -0.00029 -0.00003 0.00155 0.00109 2.16451 A12 2.03349 0.00054 0.00000 -0.00024 0.00012 2.03361 A13 2.10743 0.00002 -0.00001 0.00031 0.00022 2.10765 A14 2.09006 0.00001 0.00000 0.00024 0.00029 2.09035 A15 2.08568 -0.00004 0.00000 -0.00056 -0.00051 2.08517 A16 2.09034 0.00010 0.00000 0.00032 0.00032 2.09066 A17 2.09640 -0.00006 0.00000 -0.00060 -0.00060 2.09580 A18 2.09644 -0.00004 0.00000 0.00028 0.00027 2.09671 A19 1.92688 0.00005 -0.00007 0.00249 0.00250 1.92938 A20 1.66984 0.00014 -0.00012 0.00839 0.00779 1.67762 A21 1.88336 0.00039 0.00000 0.00323 0.00319 1.88655 A22 2.07414 0.00001 -0.00028 -0.00625 -0.00686 2.06729 A23 2.02030 -0.00033 -0.00015 -0.00639 -0.00702 2.01327 A24 1.92093 0.00039 -0.00007 0.01094 0.01095 1.93187 A25 1.94541 0.00029 0.00009 -0.00386 -0.00369 1.94172 A26 1.86141 0.00042 0.00012 0.00909 0.00934 1.87075 A27 1.78804 -0.00027 0.00000 -0.00518 -0.00507 1.78297 A28 1.92177 -0.00058 0.00001 -0.00554 -0.00554 1.91623 A29 1.94188 0.00022 0.00008 0.01210 0.01174 1.95361 A30 1.91908 -0.00017 -0.00004 -0.00264 -0.00259 1.91649 A31 1.95907 -0.00019 -0.00001 -0.00764 -0.00755 1.95151 A32 1.87205 0.00010 -0.00002 -0.00341 -0.00339 1.86866 A33 1.90512 0.00020 -0.00002 0.00311 0.00332 1.90845 A34 1.86299 -0.00016 0.00001 -0.00193 -0.00199 1.86100 D1 -0.00014 0.00002 -0.00002 0.00115 0.00113 0.00099 D2 -3.13981 0.00005 -0.00002 0.00298 0.00293 -3.13688 D3 3.13946 0.00000 -0.00001 -0.00010 -0.00010 3.13936 D4 -0.00021 0.00003 -0.00001 0.00172 0.00169 0.00148 D5 0.00960 -0.00003 0.00002 -0.00161 -0.00158 0.00802 D6 -3.13620 -0.00004 0.00003 -0.00239 -0.00236 -3.13856 D7 -3.13000 -0.00001 0.00001 -0.00035 -0.00034 -3.13034 D8 0.00739 -0.00003 0.00002 -0.00113 -0.00112 0.00626 D9 -0.01008 0.00001 -0.00001 -0.00008 -0.00012 -0.01020 D10 3.10591 0.00014 -0.00009 0.01194 0.01177 3.11768 D11 3.12959 -0.00002 0.00000 -0.00191 -0.00191 3.12768 D12 -0.03761 0.00011 -0.00009 0.01011 0.00998 -0.02763 D13 0.01080 -0.00003 0.00003 -0.00053 -0.00046 0.01034 D14 -3.09628 -0.00011 0.00012 0.00152 0.00173 -3.09455 D15 -3.10449 -0.00015 0.00012 -0.01264 -0.01255 -3.11704 D16 0.07163 -0.00022 0.00021 -0.01059 -0.01036 0.06126 D17 2.57978 0.00005 0.00047 0.04216 0.04276 2.62254 D18 -1.63195 0.00020 0.00046 0.04380 0.04424 -1.58771 D19 0.43906 -0.00024 0.00044 0.03476 0.03530 0.47436 D20 -0.58803 0.00017 0.00038 0.05433 0.05487 -0.53316 D21 1.48342 0.00032 0.00038 0.05598 0.05635 1.53977 D22 -2.72875 -0.00012 0.00035 0.04693 0.04741 -2.68135 D23 -0.00144 0.00002 -0.00003 0.00006 0.00000 -0.00143 D24 -3.13889 0.00000 -0.00003 0.00155 0.00152 -3.13736 D25 3.10816 0.00008 -0.00012 -0.00181 -0.00200 3.10616 D26 -0.02929 0.00005 -0.00011 -0.00031 -0.00048 -0.02977 D27 -0.06780 -0.00029 -0.00110 -0.04748 -0.04855 -0.11635 D28 2.04385 0.00033 -0.00109 -0.03149 -0.03266 2.01120 D29 -2.10181 0.00007 -0.00106 -0.03355 -0.03460 -2.13641 D30 3.10737 -0.00035 -0.00101 -0.04547 -0.04640 3.06097 D31 -1.06417 0.00027 -0.00100 -0.02948 -0.03050 -1.09467 D32 1.07335 0.00001 -0.00097 -0.03153 -0.03245 1.04091 D33 -0.00883 0.00001 0.00000 0.00102 0.00102 -0.00781 D34 3.13697 0.00003 0.00000 0.00180 0.00180 3.13877 D35 3.12863 0.00003 0.00000 -0.00047 -0.00050 3.12814 D36 -0.00876 0.00005 0.00000 0.00031 0.00029 -0.00847 D37 0.89211 0.00021 -0.00073 -0.00293 -0.00362 0.88849 D38 -1.05409 -0.00028 -0.00066 -0.01079 -0.01122 -1.06531 D39 0.95453 -0.00021 -0.00018 -0.04218 -0.04246 0.91208 D40 -1.14493 -0.00019 -0.00017 -0.04389 -0.04403 -1.18896 D41 3.12602 -0.00016 -0.00015 -0.04139 -0.04158 3.08444 D42 -1.02807 -0.00041 -0.00006 -0.04900 -0.04910 -1.07717 D43 -3.12753 -0.00040 -0.00004 -0.05071 -0.05067 3.10498 D44 1.14341 -0.00036 -0.00003 -0.04821 -0.04822 1.09520 D45 0.68478 0.00015 0.00130 0.05204 0.05323 0.73801 D46 -1.45860 -0.00045 0.00139 0.03516 0.03656 -1.42204 D47 2.80540 0.00015 0.00132 0.04007 0.04135 2.84675 Item Value Threshold Converged? Maximum Force 0.003197 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.114802 0.001800 NO RMS Displacement 0.029158 0.001200 NO Predicted change in Energy=-8.696144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.104185 -1.550130 0.068848 2 6 0 -3.712669 -1.585653 0.024292 3 6 0 -2.964259 -0.395205 -0.027951 4 6 0 -3.635240 0.839890 -0.047447 5 6 0 -5.040967 0.863713 -0.001757 6 6 0 -5.772055 -0.320695 0.060683 7 1 0 -5.672078 -2.478001 0.106955 8 1 0 -3.198015 -2.545076 0.026416 9 1 0 -5.566823 1.818000 -0.020579 10 1 0 -6.859019 -0.290296 0.098285 11 16 0 -0.714681 0.910093 -0.946479 12 8 0 -1.516016 2.129137 -0.101948 13 8 0 -1.174299 0.859611 -2.334560 14 6 0 -2.943226 2.173353 -0.161225 15 1 0 -3.217116 2.678192 -1.113730 16 1 0 -3.192687 2.830895 0.698060 17 6 0 -1.478945 -0.488348 -0.042938 18 1 0 -1.090322 -0.456646 0.994088 19 1 0 -1.131602 -1.441429 -0.481863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392683 0.000000 3 C 2.433620 1.407130 0.000000 4 C 2.807761 2.427839 1.405722 0.000000 5 C 2.415703 2.786476 2.428637 1.406671 0.000000 6 C 1.399152 2.417129 2.810183 2.434056 1.393274 7 H 1.088531 2.154624 3.418849 3.896275 3.402525 8 H 2.150629 1.088745 2.163225 3.413886 3.875191 9 H 3.400931 3.876178 3.416383 2.165279 1.089744 10 H 2.160437 3.403373 3.898218 3.419256 2.155704 11 S 5.133355 4.019835 2.758278 3.056608 4.428476 12 O 5.142094 4.317509 2.911217 2.481176 3.746546 13 O 5.198771 4.241087 3.177887 3.359688 4.515873 14 C 4.311264 3.841430 2.572099 1.506635 2.478124 15 H 4.778936 4.440838 3.269346 2.165904 2.802722 16 H 4.821111 4.497804 3.314663 2.171574 2.788491 17 C 3.779186 2.489603 1.488307 2.532557 3.810218 18 H 4.261793 3.015272 2.135411 3.040133 4.282832 19 H 4.012047 2.634179 2.158530 3.414870 4.563695 6 7 8 9 10 6 C 0.000000 7 H 2.160118 0.000000 8 H 3.402166 2.476283 0.000000 9 H 2.150056 4.299183 4.964866 0.000000 10 H 1.088039 2.488968 4.300250 2.475644 0.000000 11 S 5.301533 6.096285 4.364821 5.022436 6.347075 12 O 4.913450 6.208237 4.969292 4.063553 5.868682 13 O 5.316924 6.109883 4.611022 5.056410 6.289441 14 C 3.777802 5.399412 4.729027 2.651286 4.633610 15 H 4.110996 5.839798 5.346291 2.730574 4.852253 16 H 4.122124 5.889071 5.417767 2.679350 4.852170 17 C 4.297632 4.643657 2.681444 4.693664 5.385570 18 H 4.775809 5.085801 3.120945 5.122756 5.840206 19 H 4.804603 4.694370 2.397174 5.523391 5.870689 11 12 13 14 15 11 S 0.000000 12 O 1.685657 0.000000 13 O 1.463067 2.590950 0.000000 14 C 2.679340 1.429125 3.094900 0.000000 15 H 3.068604 2.053997 2.995123 1.112270 0.000000 16 H 3.540410 1.985876 4.142057 1.110389 1.818379 17 C 1.831972 2.618412 2.676067 3.040191 3.767600 18 H 2.403098 2.840560 3.580430 3.418318 4.335131 19 H 2.432971 3.611239 2.954504 4.056037 4.660462 16 17 18 19 16 H 0.000000 17 C 3.808328 0.000000 18 H 3.913502 1.107906 0.000000 19 H 4.888051 1.105290 1.774805 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927187 -0.864029 0.149610 2 6 0 1.696015 -1.440182 -0.153424 3 6 0 0.547121 -0.642433 -0.307219 4 6 0 0.647743 0.749644 -0.139734 5 6 0 1.896435 1.320669 0.165918 6 6 0 3.029952 0.522617 0.305431 7 1 0 3.808355 -1.492031 0.268164 8 1 0 1.620624 -2.520117 -0.269282 9 1 0 1.979890 2.398807 0.300814 10 1 0 3.991268 0.975343 0.539393 11 16 0 -2.182628 -0.395665 0.002087 12 8 0 -1.757346 1.106160 -0.634384 13 8 0 -2.080233 -0.382466 1.461507 14 6 0 -0.522299 1.695253 -0.222040 15 1 0 -0.702993 2.183310 0.760962 16 1 0 -0.360417 2.468971 -1.001860 17 6 0 -0.737481 -1.305319 -0.661390 18 1 0 -0.851744 -1.338248 -1.762896 19 1 0 -0.770344 -2.352268 -0.308568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1018749 0.7499886 0.6283581 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 343.5884860155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003711 0.002468 0.000562 Ang= 0.51 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) = -0.778836256122E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9977 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 -0.000564261 -0.000684952 0.000059659 2 6 0.000648476 -0.000589245 0.000197004 3 6 -0.000024030 0.001118736 -0.000345626 4 6 -0.000480617 0.000548944 -0.000927147 5 6 0.000711271 0.000349218 -0.000119994 6 6 -0.000613527 0.000227394 0.000112866 7 1 -0.000141254 -0.000194972 0.000048456 8 1 0.000008921 -0.000115526 0.000086232 9 1 0.000120721 0.000072808 0.000053761 10 1 -0.000208687 0.000029393 -0.000038051 11 16 -0.000148441 -0.002210266 0.000624915 12 8 -0.001057152 0.000107342 -0.000383141 13 8 0.000026352 -0.000103793 0.000643518 14 6 0.000636909 -0.001139349 0.000692865 15 1 -0.000137456 -0.000308860 0.000510461 16 1 -0.000155041 0.000743305 0.000011184 17 6 0.000863028 0.002600147 -0.001646518 18 1 0.000406912 -0.000542975 0.000561751 19 1 0.000107874 0.000092650 -0.000142195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600147 RMS 0.000685204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508004 RMS 0.000394247 Search for a local minimum. Step number 22 out of a maximum of 111 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 17 20 21 22 DE= -1.04D-04 DEPred=-8.70D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 6.0000D-01 6.1794D-01 Trust test= 1.19D+00 RLast= 2.06D-01 DXMaxT set to 6.00D-01 ITU= 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00068 0.00467 0.01005 0.01754 0.01871 Eigenvalues --- 0.02019 0.02046 0.02136 0.02155 0.02206 Eigenvalues --- 0.02290 0.04641 0.05711 0.06145 0.07790 Eigenvalues --- 0.08073 0.10012 0.10616 0.12101 0.12938 Eigenvalues --- 0.13772 0.16001 0.16010 0.16027 0.16077 Eigenvalues --- 0.21389 0.21783 0.22001 0.22807 0.24143 Eigenvalues --- 0.24935 0.30999 0.33628 0.33654 0.33684 Eigenvalues --- 0.33792 0.34548 0.36370 0.37130 0.37448 Eigenvalues --- 0.37744 0.38711 0.40191 0.41188 0.41891 Eigenvalues --- 0.43799 0.45480 0.46437 0.48519 0.54168 Eigenvalues --- 0.59994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-2.59533278D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23953 -0.35231 0.11278 Iteration 1 RMS(Cart)= 0.02984297 RMS(Int)= 0.00052644 Iteration 2 RMS(Cart)= 0.00063584 RMS(Int)= 0.00013848 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63179 0.00106 -0.00071 0.00112 0.00044 2.63223 R2 2.64401 0.00085 -0.00027 0.00154 0.00134 2.64536 R3 2.05703 0.00024 -0.00019 0.00045 0.00026 2.05729 R4 2.65909 0.00091 0.00003 0.00240 0.00240 2.66148 R5 2.05743 0.00011 -0.00008 0.00027 0.00019 2.05762 R6 2.65643 -0.00020 -0.00037 -0.00088 -0.00140 2.65503 R7 2.81249 0.00063 0.00047 0.00155 0.00197 2.81446 R8 2.65822 -0.00036 0.00044 -0.00001 0.00039 2.65862 R9 2.84713 -0.00081 -0.00026 -0.00111 -0.00139 2.84574 R10 2.63291 0.00069 -0.00061 0.00057 0.00000 2.63291 R11 2.05932 0.00000 -0.00003 0.00002 -0.00001 2.05930 R12 2.05610 0.00021 -0.00013 0.00037 0.00024 2.05634 R13 3.18543 0.00039 0.00016 0.00059 0.00086 3.18629 R14 2.76480 -0.00062 0.00068 -0.00095 -0.00027 2.76452 R15 3.46193 -0.00251 -0.00125 -0.00377 -0.00504 3.45689 R16 2.70065 -0.00044 -0.00066 -0.00090 -0.00152 2.69914 R17 2.10189 -0.00054 0.00030 -0.00103 -0.00073 2.10115 R18 2.09833 0.00048 0.00035 0.00138 0.00174 2.10007 R19 2.09364 0.00065 -0.00005 0.00070 0.00065 2.09429 R20 2.08870 0.00001 0.00051 0.00120 0.00171 2.09040 A1 2.09343 -0.00028 0.00008 -0.00056 -0.00047 2.09296 A2 2.09514 0.00016 0.00002 0.00047 0.00048 2.09562 A3 2.09461 0.00012 -0.00010 0.00010 0.00000 2.09460 A4 2.10718 -0.00009 0.00017 0.00043 0.00050 2.10768 A5 2.08831 -0.00001 -0.00010 -0.00044 -0.00049 2.08782 A6 2.08768 0.00010 -0.00006 0.00001 0.00000 2.08768 A7 2.08285 -0.00002 -0.00018 -0.00068 -0.00078 2.08207 A8 2.06943 -0.00008 -0.00195 -0.00329 -0.00485 2.06458 A9 2.13082 0.00010 0.00216 0.00394 0.00563 2.13645 A10 2.08453 0.00032 -0.00005 0.00063 0.00064 2.08517 A11 2.16451 -0.00046 -0.00008 -0.00037 -0.00089 2.16362 A12 2.03361 0.00014 0.00009 -0.00009 0.00037 2.03398 A13 2.10765 0.00020 -0.00004 0.00067 0.00054 2.10819 A14 2.09035 -0.00024 0.00011 -0.00090 -0.00075 2.08961 A15 2.08517 0.00004 -0.00007 0.00024 0.00022 2.08539 A16 2.09066 -0.00014 0.00003 -0.00043 -0.00038 2.09028 A17 2.09580 0.00009 -0.00013 0.00022 0.00008 2.09588 A18 2.09671 0.00004 0.00009 0.00022 0.00030 2.09701 A19 1.92938 -0.00014 -0.00018 -0.00432 -0.00439 1.92499 A20 1.67762 -0.00021 0.00049 0.00489 0.00491 1.68254 A21 1.88655 -0.00034 0.00072 -0.00299 -0.00227 1.88428 A22 2.06729 0.00047 -0.00481 -0.00026 -0.00536 2.06193 A23 2.01327 0.00011 -0.00336 -0.00114 -0.00494 2.00834 A24 1.93187 -0.00046 0.00187 -0.00132 0.00063 1.93251 A25 1.94172 0.00053 0.00010 0.00278 0.00298 1.94470 A26 1.87075 0.00014 0.00365 0.00223 0.00602 1.87677 A27 1.78297 -0.00006 -0.00120 0.00049 -0.00057 1.78240 A28 1.91623 -0.00025 -0.00119 -0.00309 -0.00430 1.91193 A29 1.95361 0.00035 0.00371 0.00792 0.01112 1.96474 A30 1.91649 -0.00008 -0.00108 0.00049 -0.00050 1.91599 A31 1.95151 0.00005 -0.00191 -0.00357 -0.00533 1.94618 A32 1.86866 0.00019 -0.00110 0.00104 -0.00003 1.86863 A33 1.90845 -0.00038 0.00062 -0.00498 -0.00410 1.90435 A34 1.86100 -0.00014 -0.00039 -0.00115 -0.00161 1.85940 D1 0.00099 0.00000 0.00008 0.00054 0.00063 0.00162 D2 -3.13688 -0.00003 0.00045 -0.00086 -0.00043 -3.13731 D3 3.13936 0.00001 -0.00012 0.00084 0.00074 3.14009 D4 0.00148 -0.00002 0.00025 -0.00056 -0.00031 0.00117 D5 0.00802 -0.00004 -0.00017 -0.00291 -0.00307 0.00495 D6 -3.13856 -0.00001 -0.00027 -0.00132 -0.00159 -3.14015 D7 -3.13034 -0.00006 0.00003 -0.00322 -0.00318 -3.13352 D8 0.00626 -0.00002 -0.00008 -0.00162 -0.00170 0.00456 D9 -0.01020 0.00007 -0.00011 0.00391 0.00377 -0.00643 D10 3.11768 -0.00005 0.00177 0.00199 0.00372 3.12140 D11 3.12768 0.00011 -0.00048 0.00531 0.00482 3.13250 D12 -0.02763 -0.00002 0.00140 0.00339 0.00477 -0.02286 D13 0.01034 -0.00010 0.00023 -0.00594 -0.00568 0.00466 D14 -3.09455 -0.00024 0.00181 -0.01184 -0.00995 -3.10450 D15 -3.11704 0.00003 -0.00167 -0.00389 -0.00554 -3.12257 D16 0.06126 -0.00011 -0.00008 -0.00979 -0.00981 0.05145 D17 2.62254 -0.00010 0.01562 0.03292 0.04868 2.67122 D18 -1.58771 0.00030 0.01588 0.03954 0.05541 -1.53230 D19 0.47436 0.00010 0.01348 0.03621 0.04980 0.52416 D20 -0.53316 -0.00023 0.01752 0.03090 0.04857 -0.48459 D21 1.53977 0.00017 0.01778 0.03752 0.05530 1.59507 D22 -2.68135 -0.00003 0.01537 0.03420 0.04969 -2.63165 D23 -0.00143 0.00006 -0.00032 0.00364 0.00330 0.00186 D24 -3.13736 -0.00003 0.00005 0.00054 0.00059 -3.13677 D25 3.10616 0.00018 -0.00180 0.00910 0.00723 3.11339 D26 -0.02977 0.00009 -0.00142 0.00599 0.00453 -0.02525 D27 -0.11635 0.00021 -0.02414 -0.01715 -0.04125 -0.15759 D28 2.01120 0.00012 -0.02024 -0.01607 -0.03639 1.97481 D29 -2.13641 -0.00016 -0.02039 -0.01901 -0.03937 -2.17579 D30 3.06097 0.00008 -0.02259 -0.02291 -0.04541 3.01556 D31 -1.09467 -0.00002 -0.01870 -0.02183 -0.04056 -1.13523 D32 1.04091 -0.00030 -0.01885 -0.02477 -0.04354 0.99737 D33 -0.00781 0.00001 0.00030 0.00081 0.00110 -0.00671 D34 3.13877 -0.00002 0.00040 -0.00079 -0.00038 3.13839 D35 3.12814 0.00010 -0.00008 0.00390 0.00379 3.13193 D36 -0.00847 0.00007 0.00002 0.00231 0.00232 -0.00615 D37 0.88849 -0.00025 -0.00923 0.00091 -0.00828 0.88021 D38 -1.06531 0.00025 -0.01022 0.00317 -0.00680 -1.07212 D39 0.91208 -0.00026 -0.01227 -0.02658 -0.03892 0.87315 D40 -1.18896 -0.00049 -0.01243 -0.03254 -0.04494 -1.23390 D41 3.08444 -0.00023 -0.01170 -0.02924 -0.04099 3.04345 D42 -1.07717 0.00006 -0.01247 -0.02308 -0.03556 -1.11273 D43 3.10498 -0.00016 -0.01263 -0.02905 -0.04158 3.06341 D44 1.09520 0.00010 -0.01190 -0.02574 -0.03762 1.05757 D45 0.73801 -0.00041 0.02753 0.01743 0.04486 0.78287 D46 -1.42204 0.00001 0.02455 0.01821 0.04278 -1.37926 D47 2.84675 0.00026 0.02499 0.02057 0.04551 2.89227 Item Value Threshold Converged? Maximum Force 0.002508 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.118556 0.001800 NO RMS Displacement 0.029803 0.001200 NO Predicted change in Energy=-4.704398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.106789 -1.550823 0.087312 2 6 0 -3.715323 -1.585549 0.034106 3 6 0 -2.967118 -0.394290 -0.034261 4 6 0 -3.639218 0.839309 -0.056434 5 6 0 -5.044938 0.862700 -0.004327 6 6 0 -5.775641 -0.321193 0.071063 7 1 0 -5.674040 -2.478617 0.138541 8 1 0 -3.200151 -2.544770 0.042978 9 1 0 -5.570646 1.817003 -0.025830 10 1 0 -6.862542 -0.290840 0.113874 11 16 0 -0.697819 0.925831 -0.908088 12 8 0 -1.524782 2.127602 -0.062599 13 8 0 -1.121739 0.907214 -2.308118 14 6 0 -2.948029 2.172006 -0.174392 15 1 0 -3.192820 2.657733 -1.144148 16 1 0 -3.226793 2.849233 0.661469 17 6 0 -1.481412 -0.494484 -0.062478 18 1 0 -1.087152 -0.514324 0.973081 19 1 0 -1.147256 -1.432334 -0.544600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392916 0.000000 3 C 2.435270 1.408397 0.000000 4 C 2.808408 2.427741 1.404983 0.000000 5 C 2.416053 2.786265 2.428632 1.406880 0.000000 6 C 1.399863 2.417617 2.811448 2.434610 1.393275 7 H 1.088669 2.155238 3.420776 3.897069 3.403025 8 H 2.150620 1.088846 2.164448 3.413891 3.875091 9 H 3.401502 3.875974 3.415882 2.165003 1.089737 10 H 2.161233 3.404059 3.899612 3.419950 2.155994 11 S 5.153993 4.037336 2.766949 3.063434 4.440519 12 O 5.136541 4.312228 2.905353 2.476000 3.740972 13 O 5.259340 4.292617 3.204647 3.378224 4.549827 14 C 4.311401 3.840758 2.570189 1.505900 2.477949 15 H 4.784528 4.434718 3.255400 2.165423 2.819872 16 H 4.819183 4.505500 3.327448 2.173769 2.774031 17 C 3.779107 2.487993 1.489348 2.536764 3.813666 18 H 4.244573 2.989394 2.136216 3.066801 4.302975 19 H 4.011391 2.636919 2.156358 3.407132 4.555327 6 7 8 9 10 6 C 0.000000 7 H 2.160868 0.000000 8 H 3.402681 2.476618 0.000000 9 H 2.150185 4.300007 4.964781 0.000000 10 H 1.088166 2.489881 4.300969 2.476190 0.000000 11 S 5.319594 6.119515 4.383065 5.031601 6.366199 12 O 4.907573 6.202746 4.964783 4.057936 5.862737 13 O 5.369199 6.178466 4.665152 5.082257 6.344935 14 C 3.777788 5.399755 4.728508 2.650701 4.633801 15 H 4.125737 5.846694 5.336230 2.758898 4.872736 16 H 4.110573 5.886294 5.429411 2.651702 4.835141 17 C 4.299799 4.642771 2.677472 4.697463 5.387869 18 H 4.778375 5.059096 3.074502 5.151178 5.843228 19 H 4.799545 4.696080 2.407725 5.513048 5.865244 11 12 13 14 15 11 S 0.000000 12 O 1.686112 0.000000 13 O 1.462922 2.587305 0.000000 14 C 2.674828 1.428321 3.080231 0.000000 15 H 3.046348 2.057459 2.951020 1.111881 0.000000 16 H 3.543824 1.985413 4.125668 1.111309 1.816061 17 C 1.829308 2.622445 2.671521 3.045268 3.746384 18 H 2.400921 2.871224 3.576065 3.463513 4.356425 19 H 2.427974 3.612201 2.929870 4.046122 4.612205 16 17 18 19 16 H 0.000000 17 C 3.840689 0.000000 18 H 3.998585 1.108249 0.000000 19 H 4.910285 1.106194 1.774742 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939790 -0.861091 0.142217 2 6 0 1.706261 -1.441330 -0.144044 3 6 0 0.551861 -0.646918 -0.284943 4 6 0 0.651931 0.745445 -0.125926 5 6 0 1.902371 1.320778 0.165108 6 6 0 3.039929 0.526826 0.294783 7 1 0 3.824674 -1.486017 0.250145 8 1 0 1.633116 -2.521748 -0.257767 9 1 0 1.983905 2.399820 0.293747 10 1 0 4.002465 0.983119 0.517106 11 16 0 -2.190345 -0.392256 -0.017626 12 8 0 -1.739377 1.099336 -0.661638 13 8 0 -2.130617 -0.352996 1.443549 14 6 0 -0.519673 1.687978 -0.207847 15 1 0 -0.720259 2.153310 0.781856 16 1 0 -0.348579 2.483392 -0.964848 17 6 0 -0.733455 -1.322098 -0.616986 18 1 0 -0.835875 -1.413522 -1.716699 19 1 0 -0.768056 -2.350512 -0.210989 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1186398 0.7451200 0.6238771 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 343.4244806724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004126 0.002020 0.000466 Ang= 0.53 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) = -0.779535952560E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9977 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 -0.000239394 -0.000207342 0.000000524 2 6 0.000420065 -0.000056323 0.000192297 3 6 0.000033321 0.000192173 -0.000463427 4 6 -0.000617052 0.000365392 -0.000554811 5 6 0.000472113 0.000079967 0.000045667 6 6 -0.000239650 0.000016732 0.000081466 7 1 -0.000059633 -0.000081069 0.000027876 8 1 -0.000008204 -0.000000065 0.000032582 9 1 0.000077805 0.000059140 -0.000004965 10 1 -0.000094963 0.000009038 -0.000050288 11 16 -0.000032532 -0.001758890 0.000712997 12 8 -0.000723841 0.000329212 -0.000381049 13 8 -0.000101792 -0.000071358 0.000026840 14 6 0.000367213 -0.000415893 0.000941647 15 1 -0.000013563 -0.000301230 0.000204349 16 1 -0.000047169 0.000315766 -0.000158663 17 6 0.000513312 0.001930822 -0.001065476 18 1 0.000219498 -0.000488293 0.000484027 19 1 0.000074465 0.000082222 -0.000071593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930822 RMS 0.000481900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001739562 RMS 0.000245510 Search for a local minimum. Step number 23 out of a maximum of 111 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 20 21 22 23 DE= -7.00D-05 DEPred=-4.70D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.0091D+00 6.1883D-01 Trust test= 1.49D+00 RLast= 2.06D-01 DXMaxT set to 6.19D-01 ITU= 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00058 0.00388 0.01022 0.01752 0.01896 Eigenvalues --- 0.02020 0.02047 0.02143 0.02155 0.02208 Eigenvalues --- 0.02291 0.04624 0.06102 0.06183 0.07663 Eigenvalues --- 0.08026 0.10078 0.10691 0.12043 0.12941 Eigenvalues --- 0.13963 0.16001 0.16008 0.16030 0.16080 Eigenvalues --- 0.21084 0.21844 0.22003 0.22804 0.24197 Eigenvalues --- 0.24886 0.31029 0.32659 0.33649 0.33672 Eigenvalues --- 0.33694 0.33847 0.34669 0.37222 0.37496 Eigenvalues --- 0.37890 0.38387 0.40170 0.40709 0.42074 Eigenvalues --- 0.43779 0.45411 0.46441 0.48517 0.51968 Eigenvalues --- 0.58811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-1.33277470D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.21665 -1.24148 0.13299 -0.10815 Iteration 1 RMS(Cart)= 0.03730557 RMS(Int)= 0.00084915 Iteration 2 RMS(Cart)= 0.00099964 RMS(Int)= 0.00023036 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00023036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63223 0.00044 0.00057 -0.00093 -0.00031 2.63192 R2 2.64536 0.00028 0.00155 -0.00083 0.00084 2.64620 R3 2.05729 0.00010 0.00034 -0.00022 0.00013 2.05741 R4 2.66148 0.00011 0.00286 -0.00163 0.00117 2.66266 R5 2.05762 0.00000 0.00023 -0.00039 -0.00016 2.05746 R6 2.65503 0.00001 -0.00154 -0.00002 -0.00176 2.65327 R7 2.81446 0.00023 0.00187 -0.00059 0.00120 2.81566 R8 2.65862 -0.00035 0.00045 -0.00042 -0.00002 2.65860 R9 2.84574 -0.00039 -0.00156 -0.00002 -0.00159 2.84415 R10 2.63291 0.00029 0.00007 -0.00067 -0.00054 2.63237 R11 2.05930 0.00001 -0.00002 0.00009 0.00007 2.05938 R12 2.05634 0.00009 0.00031 -0.00015 0.00016 2.05649 R13 3.18629 0.00043 0.00062 0.00034 0.00112 3.18741 R14 2.76452 0.00000 -0.00054 0.00205 0.00152 2.76604 R15 3.45689 -0.00174 -0.00620 -0.00209 -0.00834 3.44855 R16 2.69914 -0.00031 -0.00132 -0.00113 -0.00239 2.69675 R17 2.10115 -0.00031 -0.00097 0.00005 -0.00091 2.10024 R18 2.10007 0.00008 0.00213 -0.00098 0.00114 2.10121 R19 2.09429 0.00054 0.00071 0.00108 0.00179 2.09608 R20 2.09040 -0.00002 0.00201 0.00024 0.00225 2.09266 A1 2.09296 -0.00010 -0.00059 0.00030 -0.00027 2.09269 A2 2.09562 0.00006 0.00058 -0.00010 0.00046 2.09608 A3 2.09460 0.00004 0.00001 -0.00019 -0.00019 2.09441 A4 2.10768 -0.00001 0.00054 0.00031 0.00069 2.10837 A5 2.08782 0.00000 -0.00057 0.00014 -0.00035 2.08747 A6 2.08768 0.00002 0.00003 -0.00045 -0.00034 2.08734 A7 2.08207 -0.00004 -0.00079 -0.00034 -0.00100 2.08106 A8 2.06458 -0.00010 -0.00552 -0.00100 -0.00590 2.05868 A9 2.13645 0.00014 0.00633 0.00129 0.00685 2.14330 A10 2.08517 0.00018 0.00057 0.00014 0.00080 2.08597 A11 2.16362 -0.00036 -0.00078 -0.00065 -0.00214 2.16148 A12 2.03398 0.00018 0.00039 0.00048 0.00145 2.03543 A13 2.10819 0.00007 0.00074 -0.00015 0.00044 2.10863 A14 2.08961 -0.00014 -0.00095 -0.00019 -0.00107 2.08854 A15 2.08539 0.00006 0.00023 0.00033 0.00063 2.08601 A16 2.09028 -0.00009 -0.00042 -0.00024 -0.00064 2.08964 A17 2.09588 0.00006 0.00010 0.00000 0.00009 2.09597 A18 2.09701 0.00004 0.00033 0.00024 0.00056 2.09757 A19 1.92499 -0.00009 -0.00465 0.00019 -0.00426 1.92073 A20 1.68254 -0.00006 0.00710 0.00221 0.00847 1.69101 A21 1.88428 -0.00025 -0.00280 -0.00132 -0.00415 1.88013 A22 2.06193 0.00027 -0.00331 0.00017 -0.00368 2.05825 A23 2.00834 0.00009 -0.00422 -0.00021 -0.00513 2.00321 A24 1.93251 -0.00040 0.00122 -0.00279 -0.00144 1.93106 A25 1.94470 0.00039 0.00277 0.00276 0.00574 1.95045 A26 1.87677 0.00003 0.00574 -0.00144 0.00446 1.88123 A27 1.78240 -0.00001 -0.00058 0.00064 0.00034 1.78274 A28 1.91193 -0.00008 -0.00522 0.00131 -0.00396 1.90797 A29 1.96474 0.00021 0.01238 0.00200 0.01349 1.97823 A30 1.91599 -0.00012 -0.00010 -0.00061 -0.00060 1.91539 A31 1.94618 0.00004 -0.00620 -0.00122 -0.00713 1.93906 A32 1.86863 0.00027 0.00033 0.00348 0.00385 1.87248 A33 1.90435 -0.00028 -0.00490 -0.00243 -0.00688 1.89747 A34 1.85940 -0.00012 -0.00198 -0.00122 -0.00331 1.85609 D1 0.00162 -0.00002 0.00092 -0.00225 -0.00132 0.00030 D2 -3.13731 -0.00002 -0.00035 -0.00017 -0.00054 -3.13785 D3 3.14009 -0.00001 0.00099 -0.00190 -0.00089 3.13920 D4 0.00117 -0.00001 -0.00028 0.00018 -0.00011 0.00105 D5 0.00495 -0.00002 -0.00389 0.00013 -0.00374 0.00121 D6 -3.14015 -0.00002 -0.00216 -0.00094 -0.00310 3.13994 D7 -3.13352 -0.00003 -0.00397 -0.00022 -0.00417 -3.13769 D8 0.00456 -0.00003 -0.00223 -0.00128 -0.00352 0.00104 D9 -0.00643 0.00007 0.00466 0.00245 0.00706 0.00063 D10 3.12140 -0.00004 0.00524 -0.00196 0.00324 3.12463 D11 3.13250 0.00007 0.00593 0.00037 0.00628 3.13878 D12 -0.02286 -0.00004 0.00650 -0.00404 0.00246 -0.02040 D13 0.00466 -0.00007 -0.00722 -0.00055 -0.00770 -0.00304 D14 -3.10450 -0.00013 -0.01349 0.00090 -0.01246 -3.11695 D15 -3.12257 0.00004 -0.00771 0.00407 -0.00357 -3.12615 D16 0.05145 -0.00001 -0.01398 0.00552 -0.00833 0.04312 D17 2.67122 -0.00012 0.05301 0.00910 0.06233 2.73355 D18 -1.53230 0.00027 0.06125 0.01437 0.07560 -1.45670 D19 0.52416 0.00007 0.05490 0.01172 0.06680 0.59096 D20 -0.48459 -0.00023 0.05354 0.00453 0.05829 -0.42630 D21 1.59507 0.00016 0.06178 0.00980 0.07156 1.66663 D22 -2.63165 -0.00004 0.05543 0.00715 0.06276 -2.56890 D23 0.00186 0.00003 0.00432 -0.00155 0.00274 0.00461 D24 -3.13677 0.00001 0.00098 0.00175 0.00274 -3.13404 D25 3.11339 0.00007 0.01011 -0.00292 0.00710 3.12049 D26 -0.02525 0.00005 0.00677 0.00038 0.00709 -0.01816 D27 -0.15759 0.00017 -0.03698 -0.01134 -0.04825 -0.20585 D28 1.97481 -0.00004 -0.03155 -0.01561 -0.04725 1.92755 D29 -2.17579 -0.00014 -0.03544 -0.01398 -0.04935 -2.22514 D30 3.01556 0.00011 -0.04309 -0.00992 -0.05288 2.96269 D31 -1.13523 -0.00010 -0.03766 -0.01419 -0.05188 -1.18710 D32 0.99737 -0.00020 -0.04155 -0.01256 -0.05397 0.94339 D33 -0.00671 0.00002 0.00126 0.00178 0.00303 -0.00368 D34 3.13839 0.00002 -0.00047 0.00285 0.00238 3.14077 D35 3.13193 0.00004 0.00459 -0.00152 0.00303 3.13496 D36 -0.00615 0.00003 0.00285 -0.00045 0.00239 -0.00376 D37 0.88021 -0.00010 -0.00197 0.00248 0.00060 0.88081 D38 -1.07212 0.00023 -0.00077 0.00290 0.00257 -1.06954 D39 0.87315 -0.00013 -0.04429 -0.00805 -0.05243 0.82072 D40 -1.23390 -0.00028 -0.05178 -0.01082 -0.06260 -1.29650 D41 3.04345 -0.00014 -0.04717 -0.01001 -0.05730 2.98615 D42 -1.11273 0.00006 -0.04136 -0.00880 -0.05011 -1.16284 D43 3.06341 -0.00009 -0.04885 -0.01157 -0.06028 3.00313 D44 1.05757 0.00005 -0.04424 -0.01076 -0.05498 1.00259 D45 0.78287 -0.00040 0.03909 0.00583 0.04479 0.82766 D46 -1.37926 0.00004 0.03599 0.01073 0.04678 -1.33248 D47 2.89227 0.00012 0.03988 0.00953 0.04933 2.94159 Item Value Threshold Converged? Maximum Force 0.001740 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.149288 0.001800 NO RMS Displacement 0.037264 0.001200 NO Predicted change in Energy=-3.929170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.108814 -1.550924 0.109637 2 6 0 -3.717922 -1.583863 0.045657 3 6 0 -2.971339 -0.392219 -0.043404 4 6 0 -3.645422 0.839215 -0.066624 5 6 0 -5.050742 0.861423 -0.004449 6 6 0 -5.779854 -0.322116 0.085256 7 1 0 -5.674425 -2.478840 0.175990 8 1 0 -3.201336 -2.542139 0.061435 9 1 0 -5.576718 1.815538 -0.029442 10 1 0 -6.866639 -0.292887 0.133529 11 16 0 -0.677773 0.943005 -0.856986 12 8 0 -1.538468 2.127780 -0.020038 13 8 0 -1.049616 0.958479 -2.272606 14 6 0 -2.954697 2.170694 -0.190168 15 1 0 -3.163932 2.630245 -1.180238 16 1 0 -3.265758 2.872490 0.614241 17 6 0 -1.485886 -0.500214 -0.086069 18 1 0 -1.086922 -0.589564 0.945027 19 1 0 -1.167944 -1.414697 -0.623599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392752 0.000000 3 C 2.436148 1.409019 0.000000 4 C 2.808086 2.426762 1.404051 0.000000 5 C 2.415742 2.785381 2.428385 1.406869 0.000000 6 C 1.400306 2.417672 2.812334 2.434658 1.392989 7 H 1.088736 2.155429 3.421811 3.896820 3.402778 8 H 2.150187 1.088762 2.164727 3.412795 3.874129 9 H 3.401668 3.875138 3.415024 2.164369 1.089775 10 H 2.161753 3.404226 3.900581 3.420227 2.156143 11 S 5.175729 4.054915 2.775822 3.072847 4.456045 12 O 5.128064 4.304722 2.898976 2.470187 3.733626 13 O 5.333786 4.354045 3.238325 3.408635 4.600322 14 C 4.310516 3.838597 2.567166 1.505058 2.478323 15 H 4.788373 4.423622 3.234930 2.163275 2.840997 16 H 4.818513 4.515177 3.343277 2.177596 2.759227 17 C 3.777287 2.484679 1.489984 2.541268 3.816924 18 H 4.218732 2.952906 2.137046 3.100124 4.326515 19 H 4.010816 2.641762 2.152747 3.395326 4.543147 6 7 8 9 10 6 C 0.000000 7 H 2.161205 0.000000 8 H 3.402620 2.476550 0.000000 9 H 2.150345 4.300399 4.963874 0.000000 10 H 1.088249 2.490295 4.301020 2.477077 0.000000 11 S 5.340373 6.143501 4.399784 5.044384 6.388319 12 O 4.899228 6.193990 4.957812 4.050314 5.854281 13 O 5.438252 6.260962 4.725672 5.124548 6.418190 14 C 3.777761 5.398996 4.725984 2.650842 4.634361 15 H 4.142579 5.851896 5.319464 2.794569 4.897012 16 H 4.099514 5.884766 5.443156 2.621452 4.818406 17 C 4.301073 4.639772 2.670951 4.701151 5.389221 18 H 4.778529 5.020554 3.010652 5.185785 5.843943 19 H 4.792277 4.698948 2.423856 5.497702 5.857202 11 12 13 14 15 11 S 0.000000 12 O 1.686703 0.000000 13 O 1.463724 2.584628 0.000000 14 C 2.671376 1.427056 3.071701 0.000000 15 H 3.021962 2.059288 2.908333 1.111398 0.000000 16 H 3.547547 1.985053 4.112008 1.111913 1.813617 17 C 1.824895 2.629349 2.664407 3.049917 3.716560 18 H 2.400712 2.918767 3.570853 3.520834 4.381539 19 H 2.419400 3.612577 2.892264 4.029314 4.544817 16 17 18 19 16 H 0.000000 17 C 3.877307 0.000000 18 H 4.103969 1.109196 0.000000 19 H 4.930826 1.107386 1.774259 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.952692 -0.860151 0.131808 2 6 0 1.715870 -1.442492 -0.134480 3 6 0 0.556863 -0.650590 -0.256659 4 6 0 0.658813 0.741787 -0.107491 5 6 0 1.912322 1.319845 0.164254 6 6 0 3.052723 0.528538 0.281454 7 1 0 3.840529 -1.483204 0.226131 8 1 0 1.643093 -2.523034 -0.246447 9 1 0 1.993003 2.399619 0.287505 10 1 0 4.017339 0.986634 0.491095 11 16 0 -2.198359 -0.387412 -0.045294 12 8 0 -1.716315 1.096497 -0.686088 13 8 0 -2.196364 -0.326924 1.417178 14 6 0 -0.514239 1.681402 -0.186700 15 1 0 -0.737089 2.114956 0.812086 16 1 0 -0.335022 2.503953 -0.913089 17 6 0 -0.729142 -1.337444 -0.564026 18 1 0 -0.813235 -1.503507 -1.657492 19 1 0 -0.768857 -2.338762 -0.092763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1394479 0.7394322 0.6183229 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 343.2300487256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003545 0.002552 0.000873 Ang= 0.51 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) = -0.780007296882E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9977 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 -0.000265914 -0.000009314 0.000008596 2 6 0.000214987 -0.000060916 -0.000034496 3 6 0.000192728 -0.000335527 -0.000061945 4 6 -0.000569647 0.000404066 0.000008714 5 6 0.000220589 0.000168148 -0.000046371 6 6 -0.000154013 -0.000195794 0.000026918 7 1 -0.000017391 -0.000040474 0.000011594 8 1 0.000005414 -0.000052698 0.000008835 9 1 0.000011608 0.000038034 0.000033289 10 1 -0.000024082 0.000005700 0.000001320 11 16 0.000065250 -0.000602513 0.000140430 12 8 0.000064958 0.000290965 -0.000172446 13 8 -0.000067358 0.000015375 0.000143412 14 6 -0.000050474 0.000276582 0.000554937 15 1 -0.000028344 -0.000069759 -0.000194001 16 1 0.000015992 -0.000198393 -0.000198867 17 6 0.000342403 0.000665780 -0.000351192 18 1 -0.000014344 -0.000194856 0.000120575 19 1 0.000057638 -0.000104404 0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665780 RMS 0.000217833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503114 RMS 0.000110753 Search for a local minimum. Step number 24 out of a maximum of 111 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 20 22 23 24 DE= -4.71D-05 DEPred=-3.93D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 1.0407D+00 7.8797D-01 Trust test= 1.20D+00 RLast= 2.63D-01 DXMaxT set to 7.88D-01 ITU= 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00053 0.00367 0.01039 0.01736 0.01888 Eigenvalues --- 0.02017 0.02047 0.02144 0.02155 0.02208 Eigenvalues --- 0.02291 0.04609 0.05949 0.06128 0.07277 Eigenvalues --- 0.08077 0.09991 0.10767 0.12129 0.12960 Eigenvalues --- 0.13727 0.16001 0.16008 0.16028 0.16060 Eigenvalues --- 0.21007 0.21887 0.22003 0.22795 0.24144 Eigenvalues --- 0.24848 0.30749 0.31799 0.33643 0.33667 Eigenvalues --- 0.33688 0.33817 0.34637 0.37279 0.37578 Eigenvalues --- 0.37893 0.38307 0.40276 0.40625 0.41788 Eigenvalues --- 0.43856 0.45512 0.46505 0.48513 0.52040 Eigenvalues --- 0.58533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.43978529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15132 -0.00355 -0.19525 0.09139 -0.04391 Iteration 1 RMS(Cart)= 0.01025078 RMS(Int)= 0.00006699 Iteration 2 RMS(Cart)= 0.00007557 RMS(Int)= 0.00002680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63192 0.00032 0.00015 0.00024 0.00040 2.63232 R2 2.64620 0.00007 0.00035 -0.00012 0.00025 2.64644 R3 2.05741 0.00004 0.00010 0.00000 0.00010 2.05751 R4 2.66266 0.00013 0.00051 0.00009 0.00060 2.66326 R5 2.05746 0.00005 0.00002 0.00010 0.00012 2.05758 R6 2.65327 0.00050 -0.00037 0.00094 0.00055 2.65382 R7 2.81566 0.00023 0.00027 0.00042 0.00067 2.81633 R8 2.65860 -0.00009 -0.00003 -0.00007 -0.00011 2.65849 R9 2.84415 0.00010 -0.00037 0.00027 -0.00009 2.84406 R10 2.63237 0.00029 0.00004 0.00028 0.00032 2.63269 R11 2.05938 0.00003 0.00001 0.00009 0.00010 2.05948 R12 2.05649 0.00002 0.00009 -0.00004 0.00005 2.05654 R13 3.18741 0.00023 0.00017 0.00028 0.00047 3.18788 R14 2.76604 -0.00012 0.00003 -0.00006 -0.00003 2.76601 R15 3.44855 -0.00042 -0.00180 -0.00050 -0.00233 3.44623 R16 2.69675 0.00020 -0.00035 0.00037 0.00004 2.69679 R17 2.10024 0.00015 -0.00032 0.00072 0.00041 2.10064 R18 2.10121 -0.00027 0.00037 -0.00102 -0.00065 2.10056 R19 2.09608 0.00012 0.00036 0.00013 0.00049 2.09656 R20 2.09266 0.00010 0.00049 0.00044 0.00093 2.09358 A1 2.09269 0.00001 -0.00013 0.00014 0.00002 2.09271 A2 2.09608 -0.00001 0.00014 -0.00012 0.00002 2.09610 A3 2.09441 0.00000 -0.00001 -0.00003 -0.00004 2.09437 A4 2.10837 -0.00001 0.00014 0.00003 0.00015 2.10852 A5 2.08747 -0.00002 -0.00010 -0.00012 -0.00021 2.08726 A6 2.08734 0.00003 -0.00003 0.00009 0.00006 2.08741 A7 2.08106 -0.00007 -0.00020 -0.00027 -0.00045 2.08062 A8 2.05868 0.00004 -0.00118 -0.00010 -0.00121 2.05747 A9 2.14330 0.00003 0.00137 0.00036 0.00164 2.14494 A10 2.08597 0.00004 0.00018 0.00011 0.00029 2.08626 A11 2.16148 -0.00015 -0.00037 -0.00039 -0.00081 2.16067 A12 2.03543 0.00011 0.00025 0.00023 0.00052 2.03595 A13 2.10863 0.00002 0.00017 -0.00007 0.00009 2.10871 A14 2.08854 -0.00004 -0.00030 -0.00002 -0.00031 2.08823 A15 2.08601 0.00002 0.00013 0.00009 0.00023 2.08624 A16 2.08964 0.00001 -0.00015 0.00005 -0.00009 2.08955 A17 2.09597 0.00000 0.00005 -0.00002 0.00002 2.09599 A18 2.09757 -0.00001 0.00010 -0.00003 0.00007 2.09764 A19 1.92073 -0.00011 -0.00111 -0.00081 -0.00189 1.91885 A20 1.69101 0.00014 0.00217 0.00128 0.00333 1.69434 A21 1.88013 -0.00014 -0.00110 -0.00085 -0.00195 1.87818 A22 2.05825 0.00005 0.00021 -0.00075 -0.00056 2.05769 A23 2.00321 0.00005 -0.00052 -0.00035 -0.00089 2.00232 A24 1.93106 -0.00018 -0.00035 -0.00100 -0.00136 1.92971 A25 1.95045 0.00002 0.00110 -0.00016 0.00096 1.95140 A26 1.88123 0.00002 0.00057 0.00044 0.00100 1.88223 A27 1.78274 0.00004 0.00020 0.00023 0.00045 1.78319 A28 1.90797 0.00007 -0.00102 0.00104 0.00002 1.90799 A29 1.97823 0.00005 0.00278 0.00104 0.00368 1.98191 A30 1.91539 -0.00009 0.00014 -0.00100 -0.00086 1.91453 A31 1.93906 0.00000 -0.00147 -0.00037 -0.00178 1.93727 A32 1.87248 0.00012 0.00085 0.00113 0.00198 1.87446 A33 1.89747 -0.00002 -0.00173 -0.00012 -0.00178 1.89568 A34 1.85609 -0.00006 -0.00068 -0.00075 -0.00144 1.85464 D1 0.00030 0.00001 -0.00009 -0.00004 -0.00012 0.00018 D2 -3.13785 -0.00001 -0.00019 -0.00051 -0.00069 -3.13854 D3 3.13920 0.00001 0.00002 0.00040 0.00041 3.13962 D4 0.00105 0.00000 -0.00008 -0.00007 -0.00015 0.00090 D5 0.00121 0.00001 -0.00102 0.00082 -0.00021 0.00101 D6 3.13994 0.00000 -0.00071 0.00060 -0.00011 3.13984 D7 -3.13769 0.00000 -0.00113 0.00038 -0.00074 -3.13844 D8 0.00104 0.00000 -0.00081 0.00016 -0.00064 0.00039 D9 0.00063 -0.00001 0.00166 -0.00120 0.00045 0.00108 D10 3.12463 -0.00002 0.00089 -0.00156 -0.00067 3.12396 D11 3.13878 0.00000 0.00176 -0.00073 0.00102 3.13980 D12 -0.02040 0.00000 0.00099 -0.00110 -0.00010 -0.02051 D13 -0.00304 0.00001 -0.00211 0.00165 -0.00045 -0.00349 D14 -3.11695 0.00004 -0.00398 0.00351 -0.00045 -3.11741 D15 -3.12615 0.00001 -0.00128 0.00204 0.00076 -3.12538 D16 0.04312 0.00005 -0.00315 0.00390 0.00076 0.04389 D17 2.73355 -0.00002 0.01250 0.00322 0.01574 2.74930 D18 -1.45670 0.00011 0.01547 0.00465 0.02011 -1.43659 D19 0.59096 -0.00003 0.01384 0.00288 0.01674 0.60769 D20 -0.42630 -0.00003 0.01169 0.00283 0.01455 -0.41175 D21 1.66663 0.00010 0.01466 0.00426 0.01892 1.68555 D22 -2.56890 -0.00003 0.01302 0.00250 0.01554 -2.55335 D23 0.00461 0.00001 0.00103 -0.00090 0.00013 0.00474 D24 -3.13404 -0.00001 0.00055 -0.00123 -0.00067 -3.13471 D25 3.12049 -0.00003 0.00275 -0.00263 0.00011 3.12060 D26 -0.01816 -0.00004 0.00227 -0.00296 -0.00069 -0.01885 D27 -0.20585 0.00000 -0.00622 -0.00829 -0.01451 -0.22036 D28 1.92755 -0.00007 -0.00614 -0.00876 -0.01490 1.91265 D29 -2.22514 -0.00009 -0.00693 -0.00824 -0.01517 -2.24031 D30 2.96269 0.00003 -0.00804 -0.00648 -0.01451 2.94818 D31 -1.18710 -0.00004 -0.00796 -0.00695 -0.01490 -1.20200 D32 0.94339 -0.00006 -0.00875 -0.00643 -0.01517 0.92822 D33 -0.00368 -0.00001 0.00055 -0.00035 0.00020 -0.00348 D34 3.14077 -0.00001 0.00023 -0.00013 0.00010 3.14088 D35 3.13496 0.00000 0.00103 -0.00002 0.00101 3.13597 D36 -0.00376 0.00001 0.00071 0.00020 0.00091 -0.00286 D37 0.88081 -0.00001 0.00229 0.00010 0.00240 0.88321 D38 -1.06954 0.00012 0.00285 0.00070 0.00359 -1.06595 D39 0.82072 -0.00006 -0.01085 -0.00441 -0.01527 0.80545 D40 -1.29650 -0.00006 -0.01329 -0.00460 -0.01789 -1.31439 D41 2.98615 -0.00004 -0.01208 -0.00424 -0.01634 2.96981 D42 -1.16284 0.00004 -0.01023 -0.00382 -0.01403 -1.17687 D43 3.00313 0.00004 -0.01267 -0.00400 -0.01665 2.98647 D44 1.00259 0.00006 -0.01145 -0.00365 -0.01510 0.98749 D45 0.82766 -0.00017 0.00513 0.00517 0.01029 0.83796 D46 -1.33248 0.00001 0.00551 0.00639 0.01191 -1.32057 D47 2.94159 -0.00009 0.00635 0.00495 0.01129 2.95289 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.040127 0.001800 NO RMS Displacement 0.010247 0.001200 NO Predicted change in Energy=-4.442523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.109586 -1.551015 0.114531 2 6 0 -3.718651 -1.583613 0.046858 3 6 0 -2.972352 -0.391709 -0.046046 4 6 0 -3.647375 0.839553 -0.068752 5 6 0 -5.052474 0.861392 -0.002849 6 6 0 -5.781162 -0.322350 0.090231 7 1 0 -5.674745 -2.479026 0.184209 8 1 0 -3.201858 -2.541839 0.063259 9 1 0 -5.578509 1.815560 -0.026837 10 1 0 -6.867852 -0.293394 0.141279 11 16 0 -0.671751 0.947402 -0.841770 12 8 0 -1.542303 2.129331 -0.010508 13 8 0 -1.028382 0.970481 -2.261180 14 6 0 -2.956723 2.170710 -0.195589 15 1 0 -3.156838 2.621053 -1.191996 16 1 0 -3.276403 2.879153 0.599080 17 6 0 -1.486745 -0.501287 -0.091547 18 1 0 -1.088139 -0.609923 0.938111 19 1 0 -1.172357 -1.409074 -0.643337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392962 0.000000 3 C 2.436708 1.409336 0.000000 4 C 2.808286 2.426969 1.404343 0.000000 5 C 2.415936 2.785607 2.428794 1.406813 0.000000 6 C 1.400436 2.417977 2.812969 2.434818 1.393160 7 H 1.088790 2.155674 3.422402 3.897074 3.403029 8 H 2.150300 1.088826 2.165105 3.413169 3.874420 9 H 3.402014 3.875420 3.415328 2.164169 1.089828 10 H 2.161903 3.404562 3.901240 3.420402 2.156362 11 S 5.181793 4.059470 2.778338 3.076284 4.461157 12 O 5.126996 4.304153 2.898611 2.469463 3.732161 13 O 5.353333 4.368979 3.246752 3.418041 4.615764 14 C 4.310711 3.838522 2.566827 1.505013 2.478635 15 H 4.788151 4.419231 3.228618 2.162416 2.846737 16 H 4.818893 4.518496 3.347712 2.177978 2.754651 17 C 3.777483 2.484349 1.490337 2.542970 3.818270 18 H 4.211410 2.943128 2.136923 3.108769 4.331989 19 H 4.012017 2.643945 2.152154 3.392961 4.540986 6 7 8 9 10 6 C 0.000000 7 H 2.161344 0.000000 8 H 3.402891 2.476640 0.000000 9 H 2.150682 4.300845 4.964224 0.000000 10 H 1.088274 2.490449 4.301291 2.477570 0.000000 11 S 5.346678 6.150039 4.404012 5.049167 6.395125 12 O 4.897837 6.192894 4.957761 4.048416 5.852700 13 O 5.457972 6.282333 4.739557 5.139076 6.439612 14 C 3.778160 5.399252 4.726014 2.651107 4.634891 15 H 4.146661 5.851888 5.313487 2.805513 4.903391 16 H 4.096628 5.885086 5.447918 2.612028 4.813848 17 C 4.301985 4.639702 2.670099 4.702606 5.390152 18 H 4.777663 5.009877 2.994240 5.193988 5.842962 19 H 4.791677 4.701183 2.429260 5.494771 5.856536 11 12 13 14 15 11 S 0.000000 12 O 1.686954 0.000000 13 O 1.463708 2.583132 0.000000 14 C 2.671166 1.427078 3.070133 0.000000 15 H 3.016525 2.060201 2.897908 1.111612 0.000000 16 H 3.548509 1.985178 4.108250 1.111569 1.813523 17 C 1.823664 2.632453 2.661485 3.051431 3.707993 18 H 2.401378 2.934221 3.568853 3.536778 4.388175 19 H 2.417223 3.613536 2.881046 4.024835 4.525607 16 17 18 19 16 H 0.000000 17 C 3.886800 0.000000 18 H 4.132444 1.109452 0.000000 19 H 4.935534 1.107876 1.773898 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956114 -0.860560 0.129338 2 6 0 1.717952 -1.443314 -0.130842 3 6 0 0.558057 -0.651546 -0.249053 4 6 0 0.661196 0.741325 -0.102585 5 6 0 1.915838 1.319680 0.162941 6 6 0 3.056866 0.528461 0.276618 7 1 0 3.844468 -1.483480 0.220222 8 1 0 1.644986 -2.524033 -0.241590 9 1 0 1.996918 2.399797 0.283345 10 1 0 4.022395 0.986819 0.481561 11 16 0 -2.200657 -0.386030 -0.053718 12 8 0 -1.710846 1.097710 -0.689653 13 8 0 -2.214206 -0.322420 1.408545 14 6 0 -0.512520 1.680300 -0.178621 15 1 0 -0.739963 2.103027 0.824002 16 1 0 -0.331442 2.510470 -0.895290 17 6 0 -0.728476 -1.340629 -0.550884 18 1 0 -0.806270 -1.526129 -1.641949 19 1 0 -0.770316 -2.334618 -0.063416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1448888 0.7378281 0.6166079 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 343.1549077970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000572 0.000656 0.000295 Ang= 0.11 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) = -0.780062957804E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 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 -0.000132652 0.000145651 0.000009521 2 6 0.000153236 0.000158531 -0.000022022 3 6 -0.000016824 -0.000317514 0.000000562 4 6 -0.000303876 0.000064289 0.000081347 5 6 0.000181754 0.000040803 0.000002064 6 6 0.000018982 -0.000207033 -0.000011907 7 1 0.000012134 -0.000007058 -0.000008929 8 1 -0.000012217 -0.000000260 -0.000014476 9 1 -0.000006621 -0.000007882 0.000011652 10 1 0.000007805 0.000010172 0.000006687 11 16 0.000019845 -0.000223108 0.000208797 12 8 0.000036707 0.000165783 -0.000090849 13 8 -0.000059223 0.000045812 -0.000087539 14 6 -0.000021205 0.000202518 0.000225318 15 1 0.000033237 -0.000017221 -0.000131776 16 1 0.000026890 -0.000143992 -0.000098957 17 6 0.000083208 0.000223202 -0.000118733 18 1 -0.000029242 -0.000059335 0.000012153 19 1 0.000008062 -0.000073359 0.000027088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317514 RMS 0.000113883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184019 RMS 0.000050426 Search for a local minimum. Step number 25 out of a maximum of 111 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 20 22 23 24 25 DE= -5.57D-06 DEPred=-4.44D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 1.3252D+00 2.1337D-01 Trust test= 1.25D+00 RLast= 7.11D-02 DXMaxT set to 7.88D-01 ITU= 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00045 0.00384 0.01005 0.01735 0.01881 Eigenvalues --- 0.02015 0.02047 0.02154 0.02158 0.02208 Eigenvalues --- 0.02290 0.04585 0.05477 0.05912 0.07032 Eigenvalues --- 0.08078 0.09969 0.10711 0.12136 0.12891 Eigenvalues --- 0.13731 0.16001 0.16014 0.16029 0.16077 Eigenvalues --- 0.21078 0.21891 0.22001 0.22785 0.24085 Eigenvalues --- 0.24745 0.30425 0.31220 0.33663 0.33665 Eigenvalues --- 0.33686 0.33807 0.34755 0.36996 0.37307 Eigenvalues --- 0.37841 0.38077 0.40437 0.40823 0.41491 Eigenvalues --- 0.43662 0.46015 0.47212 0.48518 0.52700 Eigenvalues --- 0.60683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.80213787D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59021 -0.52579 -0.24041 0.21172 -0.03573 Iteration 1 RMS(Cart)= 0.00709099 RMS(Int)= 0.00003544 Iteration 2 RMS(Cart)= 0.00003621 RMS(Int)= 0.00002049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 0.00005 0.00002 0.00020 0.00022 2.63254 R2 2.64644 -0.00015 -0.00010 -0.00025 -0.00036 2.64608 R3 2.05751 0.00000 -0.00001 0.00004 0.00003 2.05754 R4 2.66326 -0.00018 0.00001 -0.00034 -0.00033 2.66293 R5 2.05758 -0.00001 0.00001 0.00001 0.00002 2.05760 R6 2.65382 0.00015 0.00042 -0.00016 0.00029 2.65411 R7 2.81633 0.00001 0.00011 0.00013 0.00025 2.81658 R8 2.65849 -0.00013 -0.00006 -0.00040 -0.00046 2.65803 R9 2.84406 0.00013 0.00007 0.00023 0.00031 2.84437 R10 2.63269 0.00007 0.00007 0.00018 0.00024 2.63293 R11 2.05948 0.00000 0.00006 -0.00005 0.00001 2.05948 R12 2.05654 -0.00001 -0.00002 0.00001 -0.00001 2.05653 R13 3.18788 0.00006 0.00015 0.00036 0.00049 3.18837 R14 2.76601 0.00010 0.00021 0.00027 0.00048 2.76648 R15 3.44623 -0.00010 -0.00125 0.00001 -0.00123 3.44500 R16 2.69679 0.00004 0.00012 -0.00019 -0.00007 2.69671 R17 2.10064 0.00011 0.00035 0.00015 0.00050 2.10114 R18 2.10056 -0.00017 -0.00055 -0.00023 -0.00079 2.09977 R19 2.09656 0.00001 0.00026 -0.00009 0.00018 2.09674 R20 2.09358 0.00005 0.00046 0.00013 0.00059 2.09418 A1 2.09271 0.00001 0.00009 -0.00009 0.00000 2.09270 A2 2.09610 -0.00002 -0.00004 -0.00007 -0.00011 2.09600 A3 2.09437 0.00001 -0.00005 0.00016 0.00011 2.09448 A4 2.10852 0.00001 0.00006 0.00008 0.00015 2.10867 A5 2.08726 -0.00002 -0.00007 -0.00013 -0.00021 2.08704 A6 2.08741 0.00000 0.00001 0.00006 0.00006 2.08747 A7 2.08062 -0.00001 -0.00019 -0.00002 -0.00022 2.08040 A8 2.05747 0.00000 -0.00050 -0.00007 -0.00063 2.05684 A9 2.14494 0.00001 0.00069 0.00008 0.00084 2.14577 A10 2.08626 -0.00002 0.00006 0.00004 0.00010 2.08636 A11 2.16067 -0.00004 -0.00042 -0.00019 -0.00055 2.16012 A12 2.03595 0.00006 0.00034 0.00013 0.00041 2.03636 A13 2.10871 0.00000 -0.00001 0.00007 0.00008 2.10879 A14 2.08823 0.00001 -0.00011 0.00008 -0.00004 2.08819 A15 2.08624 -0.00001 0.00012 -0.00015 -0.00004 2.08620 A16 2.08955 0.00000 -0.00002 -0.00008 -0.00010 2.08944 A17 2.09599 0.00001 -0.00002 0.00015 0.00013 2.09612 A18 2.09764 -0.00001 0.00004 -0.00007 -0.00003 2.09761 A19 1.91885 -0.00007 -0.00053 -0.00127 -0.00182 1.91702 A20 1.69434 0.00009 0.00193 0.00017 0.00217 1.69651 A21 1.87818 -0.00002 -0.00090 -0.00005 -0.00095 1.87723 A22 2.05769 -0.00004 0.00013 -0.00146 -0.00129 2.05640 A23 2.00232 0.00002 -0.00024 -0.00064 -0.00082 2.00150 A24 1.92971 -0.00004 -0.00061 -0.00032 -0.00094 1.92877 A25 1.95140 -0.00001 0.00028 0.00032 0.00058 1.95199 A26 1.88223 -0.00002 0.00015 0.00018 0.00032 1.88255 A27 1.78319 0.00001 0.00021 0.00013 0.00030 1.78350 A28 1.90799 0.00005 0.00031 0.00040 0.00072 1.90871 A29 1.98191 0.00001 0.00150 0.00069 0.00227 1.98418 A30 1.91453 -0.00003 -0.00055 -0.00036 -0.00093 1.91360 A31 1.93727 -0.00002 -0.00084 -0.00014 -0.00101 1.93626 A32 1.87446 0.00004 0.00130 -0.00019 0.00112 1.87557 A33 1.89568 0.00003 -0.00065 0.00010 -0.00060 1.89509 A34 1.85464 -0.00003 -0.00085 -0.00016 -0.00100 1.85364 D1 0.00018 0.00000 -0.00023 -0.00006 -0.00029 -0.00011 D2 -3.13854 0.00001 -0.00026 0.00018 -0.00008 -3.13862 D3 3.13962 0.00000 0.00005 -0.00030 -0.00025 3.13937 D4 0.00090 0.00000 0.00002 -0.00006 -0.00004 0.00086 D5 0.00101 0.00000 0.00012 0.00018 0.00030 0.00130 D6 3.13984 0.00000 -0.00007 0.00048 0.00042 3.14025 D7 -3.13844 0.00001 -0.00016 0.00042 0.00026 -3.13818 D8 0.00039 0.00001 -0.00035 0.00072 0.00037 0.00077 D9 0.00108 -0.00001 0.00006 -0.00033 -0.00027 0.00081 D10 3.12396 0.00001 -0.00042 -0.00072 -0.00114 3.12282 D11 3.13980 -0.00001 0.00009 -0.00057 -0.00047 3.13933 D12 -0.02051 0.00000 -0.00039 -0.00096 -0.00134 -0.02185 D13 -0.00349 0.00001 0.00022 0.00060 0.00081 -0.00268 D14 -3.11741 0.00004 0.00074 0.00150 0.00223 -3.11518 D15 -3.12538 -0.00001 0.00075 0.00101 0.00174 -3.12364 D16 0.04389 0.00002 0.00127 0.00191 0.00316 0.04705 D17 2.74930 0.00000 0.00627 0.00311 0.00936 2.75865 D18 -1.43659 0.00003 0.00857 0.00308 0.01164 -1.42495 D19 0.60769 -0.00004 0.00668 0.00258 0.00924 0.61694 D20 -0.41175 0.00001 0.00575 0.00271 0.00844 -0.40331 D21 1.68555 0.00005 0.00806 0.00267 0.01072 1.69627 D22 -2.55335 -0.00002 0.00616 0.00217 0.00832 -2.54503 D23 0.00474 0.00000 -0.00033 -0.00048 -0.00081 0.00393 D24 -3.13471 0.00000 -0.00027 -0.00059 -0.00086 -3.13557 D25 3.12060 -0.00003 -0.00082 -0.00133 -0.00214 3.11845 D26 -0.01885 -0.00003 -0.00077 -0.00143 -0.00220 -0.02105 D27 -0.22036 -0.00003 -0.00615 -0.00664 -0.01280 -0.23315 D28 1.91265 -0.00007 -0.00660 -0.00712 -0.01371 1.89894 D29 -2.24031 -0.00004 -0.00644 -0.00660 -0.01305 -2.25336 D30 2.94818 0.00000 -0.00563 -0.00576 -0.01141 2.93677 D31 -1.20200 -0.00004 -0.00609 -0.00624 -0.01233 -1.21433 D32 0.92822 -0.00001 -0.00593 -0.00572 -0.01167 0.91656 D33 -0.00348 0.00000 0.00016 0.00009 0.00025 -0.00323 D34 3.14088 0.00000 0.00035 -0.00021 0.00013 3.14101 D35 3.13597 -0.00001 0.00010 0.00020 0.00030 3.13627 D36 -0.00286 0.00000 0.00029 -0.00011 0.00018 -0.00267 D37 0.88321 0.00005 0.00278 -0.00187 0.00091 0.88411 D38 -1.06595 0.00005 0.00308 -0.00153 0.00151 -1.06444 D39 0.80545 -0.00001 -0.00706 -0.00251 -0.00956 0.79589 D40 -1.31439 -0.00001 -0.00826 -0.00236 -0.01062 -1.32501 D41 2.96981 -0.00001 -0.00761 -0.00213 -0.00972 2.96009 D42 -1.17687 0.00003 -0.00701 -0.00118 -0.00819 -1.18506 D43 2.98647 0.00003 -0.00821 -0.00103 -0.00925 2.97722 D44 0.98749 0.00003 -0.00756 -0.00080 -0.00836 0.97913 D45 0.83796 -0.00006 0.00297 0.00598 0.00896 0.84692 D46 -1.32057 0.00000 0.00382 0.00670 0.01051 -1.31006 D47 2.95289 -0.00006 0.00331 0.00612 0.00944 2.96233 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.024847 0.001800 NO RMS Displacement 0.007089 0.001200 NO Predicted change in Energy=-1.253321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.110082 -1.550968 0.116980 2 6 0 -3.719158 -1.583327 0.046623 3 6 0 -2.973151 -0.391551 -0.047626 4 6 0 -3.648600 0.839671 -0.069273 5 6 0 -5.053297 0.861337 -0.000016 6 6 0 -5.781798 -0.322563 0.094408 7 1 0 -5.674869 -2.479163 0.187447 8 1 0 -3.202380 -2.541594 0.061787 9 1 0 -5.579448 1.815486 -0.022374 10 1 0 -6.868362 -0.293625 0.147933 11 16 0 -0.668088 0.950276 -0.831265 12 8 0 -1.545022 2.130502 -0.003771 13 8 0 -1.015233 0.979081 -2.253179 14 6 0 -2.957910 2.170596 -0.200198 15 1 0 -3.150535 2.612576 -1.202104 16 1 0 -3.283902 2.884637 0.586270 17 6 0 -1.487514 -0.501962 -0.094432 18 1 0 -1.089875 -0.622285 0.934402 19 1 0 -1.174983 -1.405718 -0.654463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393079 0.000000 3 C 2.436763 1.409162 0.000000 4 C 2.808162 2.426794 1.404496 0.000000 5 C 2.415808 2.785406 2.428786 1.406570 0.000000 6 C 1.400246 2.417911 2.813081 2.434771 1.393286 7 H 1.088805 2.155727 3.422377 3.896964 3.403004 8 H 2.150283 1.088836 2.164994 3.413098 3.874229 9 H 3.401872 3.875225 3.415323 2.163929 1.089832 10 H 2.161808 3.404568 3.901346 3.420293 2.156452 11 S 5.185239 4.061879 2.779912 3.078363 4.464185 12 O 5.126154 4.303711 2.898660 2.468922 3.730789 13 O 5.365313 4.377926 3.252159 3.423960 4.625642 14 C 4.310740 3.838276 2.566731 1.505176 2.478887 15 H 4.786952 4.414551 3.223207 2.162075 2.851729 16 H 4.819725 4.521434 3.351387 2.178216 2.751042 17 C 3.777315 2.483844 1.490470 2.543798 3.818680 18 H 4.206269 2.936815 2.136434 3.113159 4.333935 19 H 4.012634 2.644975 2.151789 3.391607 4.539731 6 7 8 9 10 6 C 0.000000 7 H 2.161254 0.000000 8 H 3.402728 2.476467 0.000000 9 H 2.150775 4.300831 4.964039 0.000000 10 H 1.088267 2.490495 4.301187 2.477631 0.000000 11 S 5.350422 6.153592 4.406057 5.052163 6.399181 12 O 4.896675 6.192028 4.957783 4.046749 5.851270 13 O 5.470427 6.295102 4.747402 5.148603 6.453234 14 C 3.778488 5.399296 4.725794 2.651450 4.635215 15 H 4.149642 5.850549 5.307125 2.815446 4.908243 16 H 4.094819 5.886097 5.452128 2.604432 4.810597 17 C 4.302176 4.639259 2.669320 4.703157 5.390332 18 H 4.775936 5.002811 2.984607 5.197539 5.841016 19 H 4.791323 4.702135 2.431783 5.493178 5.856206 11 12 13 14 15 11 S 0.000000 12 O 1.687214 0.000000 13 O 1.463960 2.581914 0.000000 14 C 2.670339 1.427040 3.067316 0.000000 15 H 3.010532 2.060599 2.886620 1.111875 0.000000 16 H 3.548751 1.985087 4.103714 1.111151 1.813859 17 C 1.823014 2.634652 2.660212 3.052182 3.700395 18 H 2.401756 2.943665 3.567999 3.546415 4.390365 19 H 2.416384 3.614579 2.875531 4.021841 4.511031 16 17 18 19 16 H 0.000000 17 C 3.893509 0.000000 18 H 4.151319 1.109546 0.000000 19 H 4.939038 1.108190 1.773557 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958128 -0.860509 0.128390 2 6 0 1.719136 -1.443636 -0.127598 3 6 0 0.559028 -0.652236 -0.244107 4 6 0 0.662719 0.740980 -0.099871 5 6 0 1.917973 1.319665 0.160708 6 6 0 3.059419 0.528590 0.272731 7 1 0 3.846577 -1.483480 0.218191 8 1 0 1.645986 -2.524577 -0.236132 9 1 0 1.999475 2.400038 0.278542 10 1 0 4.025512 0.987372 0.473996 11 16 0 -2.201881 -0.385408 -0.059458 12 8 0 -1.707346 1.098549 -0.691911 13 8 0 -2.225442 -0.319190 1.402814 14 6 0 -0.512067 1.679206 -0.171729 15 1 0 -0.743254 2.091779 0.834552 16 1 0 -0.330215 2.515838 -0.879991 17 6 0 -0.727654 -1.342639 -0.542928 18 1 0 -0.801033 -1.539486 -1.632405 19 1 0 -0.770737 -2.332345 -0.046227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487716 0.7368974 0.6155907 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 343.1209033236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000356 0.000420 0.000146 Ang= 0.07 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) = -0.780079821206E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9977 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 -0.000087956 0.000071744 0.000002603 2 6 0.000093047 0.000059545 -0.000020824 3 6 0.000005077 -0.000159909 0.000018807 4 6 -0.000081469 0.000057565 0.000040582 5 6 0.000074859 0.000050806 0.000003868 6 6 -0.000001056 -0.000124990 -0.000000253 7 1 0.000016374 -0.000004368 -0.000005999 8 1 -0.000013870 -0.000005002 -0.000003088 9 1 -0.000021931 -0.000009230 0.000001922 10 1 0.000004276 0.000014818 0.000005057 11 16 -0.000011008 -0.000029920 0.000062352 12 8 0.000071016 0.000032988 -0.000025872 13 8 -0.000008515 0.000035515 -0.000016926 14 6 -0.000037637 0.000044603 -0.000011043 15 1 0.000017589 0.000009781 -0.000026867 16 1 -0.000004087 -0.000034495 -0.000008729 17 6 -0.000013934 -0.000016872 -0.000026378 18 1 0.000006801 0.000021487 -0.000014197 19 1 -0.000007577 -0.000014066 0.000024984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159909 RMS 0.000043991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092955 RMS 0.000021617 Search for a local minimum. Step number 26 out of a maximum of 111 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 20 22 23 24 25 26 DE= -1.69D-06 DEPred=-1.25D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 1.3252D+00 1.4608D-01 Trust test= 1.35D+00 RLast= 4.87D-02 DXMaxT set to 7.88D-01 ITU= 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00351 0.00906 0.01736 0.01886 Eigenvalues --- 0.02016 0.02047 0.02154 0.02158 0.02209 Eigenvalues --- 0.02291 0.04572 0.04760 0.05888 0.07170 Eigenvalues --- 0.07964 0.09872 0.10772 0.12123 0.12868 Eigenvalues --- 0.14073 0.15993 0.16005 0.16028 0.16163 Eigenvalues --- 0.20878 0.21905 0.22000 0.22773 0.24083 Eigenvalues --- 0.24663 0.29924 0.31571 0.33662 0.33672 Eigenvalues --- 0.33684 0.33809 0.34844 0.35836 0.37297 Eigenvalues --- 0.37735 0.38028 0.40555 0.40792 0.41112 Eigenvalues --- 0.43374 0.45724 0.47087 0.48518 0.52198 Eigenvalues --- 0.61647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.47734316D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39071 -0.44429 -0.01895 0.10397 -0.03144 Iteration 1 RMS(Cart)= 0.00101026 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00004 0.00010 0.00009 0.00019 2.63272 R2 2.64608 -0.00007 -0.00017 -0.00007 -0.00025 2.64584 R3 2.05754 -0.00001 0.00001 -0.00001 -0.00001 2.05754 R4 2.66293 -0.00007 -0.00017 -0.00010 -0.00027 2.66266 R5 2.05760 0.00000 0.00002 -0.00001 0.00001 2.05761 R6 2.65411 0.00009 0.00017 0.00015 0.00032 2.65443 R7 2.81658 -0.00001 0.00004 -0.00004 0.00000 2.81658 R8 2.65803 -0.00002 -0.00016 0.00000 -0.00016 2.65787 R9 2.84437 0.00005 0.00020 -0.00002 0.00017 2.84454 R10 2.63293 0.00006 0.00012 0.00011 0.00022 2.63315 R11 2.05948 0.00000 -0.00001 0.00002 0.00001 2.05950 R12 2.05653 0.00000 -0.00001 0.00000 -0.00001 2.05652 R13 3.18837 -0.00002 0.00011 0.00000 0.00010 3.18848 R14 2.76648 0.00002 0.00007 0.00002 0.00008 2.76657 R15 3.44500 0.00001 0.00009 -0.00018 -0.00009 3.44491 R16 2.69671 0.00005 0.00010 0.00011 0.00021 2.69692 R17 2.10114 0.00003 0.00022 -0.00007 0.00014 2.10128 R18 2.09977 -0.00003 -0.00030 0.00008 -0.00022 2.09956 R19 2.09674 -0.00001 -0.00007 0.00005 -0.00001 2.09673 R20 2.09418 0.00000 0.00007 -0.00007 0.00000 2.09418 A1 2.09270 0.00001 0.00000 0.00001 0.00002 2.09272 A2 2.09600 -0.00002 -0.00006 -0.00011 -0.00017 2.09582 A3 2.09448 0.00001 0.00006 0.00010 0.00016 2.09464 A4 2.10867 0.00000 0.00002 -0.00001 0.00001 2.10868 A5 2.08704 -0.00002 -0.00006 -0.00009 -0.00016 2.08689 A6 2.08747 0.00001 0.00005 0.00010 0.00014 2.08761 A7 2.08040 0.00001 -0.00001 0.00003 0.00002 2.08041 A8 2.05684 0.00001 0.00009 0.00000 0.00008 2.05692 A9 2.14577 -0.00001 -0.00008 -0.00004 -0.00010 2.14567 A10 2.08636 -0.00002 -0.00001 -0.00004 -0.00006 2.08630 A11 2.16012 0.00000 -0.00004 -0.00002 -0.00005 2.16008 A12 2.03636 0.00002 0.00004 0.00007 0.00009 2.03646 A13 2.10879 0.00000 0.00001 0.00000 0.00001 2.10880 A14 2.08819 0.00003 0.00005 0.00015 0.00020 2.08839 A15 2.08620 -0.00002 -0.00007 -0.00014 -0.00021 2.08599 A16 2.08944 0.00000 0.00000 0.00001 0.00000 2.08945 A17 2.09612 0.00001 0.00005 0.00010 0.00015 2.09627 A18 2.09761 -0.00002 -0.00005 -0.00011 -0.00015 2.09746 A19 1.91702 -0.00003 -0.00044 -0.00016 -0.00061 1.91642 A20 1.69651 0.00004 0.00021 0.00004 0.00027 1.69678 A21 1.87723 0.00003 -0.00004 0.00024 0.00020 1.87743 A22 2.05640 -0.00002 -0.00037 -0.00001 -0.00038 2.05602 A23 2.00150 -0.00001 -0.00006 -0.00002 -0.00006 2.00144 A24 1.92877 0.00002 -0.00017 0.00010 -0.00008 1.92869 A25 1.95199 -0.00002 -0.00015 -0.00001 -0.00016 1.95183 A26 1.88255 -0.00001 -0.00006 -0.00007 -0.00014 1.88241 A27 1.78350 0.00001 0.00005 0.00006 0.00010 1.78360 A28 1.90871 0.00001 0.00043 -0.00007 0.00037 1.90908 A29 1.98418 0.00000 0.00006 0.00007 0.00016 1.98434 A30 1.91360 0.00002 -0.00029 0.00014 -0.00015 1.91345 A31 1.93626 -0.00002 0.00005 -0.00001 0.00003 1.93630 A32 1.87557 -0.00003 0.00005 -0.00031 -0.00026 1.87531 A33 1.89509 0.00003 0.00023 0.00013 0.00035 1.89544 A34 1.85364 0.00000 -0.00012 -0.00004 -0.00016 1.85348 D1 -0.00011 0.00000 0.00001 -0.00013 -0.00012 -0.00024 D2 -3.13862 0.00000 0.00003 -0.00014 -0.00011 -3.13874 D3 3.13937 0.00000 -0.00003 -0.00006 -0.00010 3.13927 D4 0.00086 0.00000 -0.00001 -0.00007 -0.00008 0.00077 D5 0.00130 0.00000 0.00030 0.00014 0.00045 0.00175 D6 3.14025 0.00000 0.00034 0.00006 0.00040 3.14065 D7 -3.13818 0.00001 0.00034 0.00008 0.00042 -3.13776 D8 0.00077 0.00000 0.00038 -0.00001 0.00037 0.00114 D9 0.00081 -0.00001 -0.00052 -0.00003 -0.00055 0.00027 D10 3.12282 0.00000 -0.00053 -0.00014 -0.00066 3.12216 D11 3.13933 -0.00001 -0.00054 -0.00002 -0.00056 3.13877 D12 -0.02185 0.00000 -0.00055 -0.00013 -0.00068 -0.02253 D13 -0.00268 0.00001 0.00072 0.00017 0.00089 -0.00180 D14 -3.11518 0.00001 0.00149 -0.00001 0.00147 -3.11370 D15 -3.12364 0.00000 0.00072 0.00029 0.00101 -3.12263 D16 0.04705 0.00000 0.00149 0.00011 0.00160 0.04864 D17 2.75865 0.00001 -0.00018 0.00010 -0.00008 2.75857 D18 -1.42495 -0.00001 -0.00027 -0.00015 -0.00042 -1.42537 D19 0.61694 -0.00002 -0.00057 -0.00012 -0.00069 0.61624 D20 -0.40331 0.00002 -0.00018 -0.00002 -0.00020 -0.40351 D21 1.69627 0.00000 -0.00028 -0.00027 -0.00054 1.69573 D22 -2.54503 -0.00001 -0.00057 -0.00024 -0.00081 -2.54584 D23 0.00393 0.00000 -0.00042 -0.00016 -0.00058 0.00335 D24 -3.13557 0.00000 -0.00048 0.00002 -0.00046 -3.13603 D25 3.11845 -0.00001 -0.00113 0.00001 -0.00112 3.11733 D26 -0.02105 -0.00001 -0.00119 0.00019 -0.00100 -0.02205 D27 -0.23315 -0.00002 -0.00202 -0.00014 -0.00216 -0.23532 D28 1.89894 -0.00002 -0.00228 -0.00017 -0.00245 1.89649 D29 -2.25336 -0.00001 -0.00195 -0.00020 -0.00214 -2.25551 D30 2.93677 -0.00001 -0.00127 -0.00031 -0.00159 2.93518 D31 -1.21433 -0.00001 -0.00153 -0.00035 -0.00187 -1.21620 D32 0.91656 0.00000 -0.00120 -0.00037 -0.00157 0.91499 D33 -0.00323 0.00000 -0.00010 0.00000 -0.00010 -0.00333 D34 3.14101 0.00000 -0.00014 0.00009 -0.00005 3.14096 D35 3.13627 0.00000 -0.00004 -0.00018 -0.00022 3.13606 D36 -0.00267 0.00000 -0.00008 -0.00009 -0.00017 -0.00284 D37 0.88411 0.00004 -0.00008 0.00027 0.00019 0.88430 D38 -1.06444 0.00000 0.00000 0.00004 0.00003 -1.06442 D39 0.79589 0.00000 -0.00034 -0.00003 -0.00036 0.79553 D40 -1.32501 0.00000 -0.00006 -0.00003 -0.00009 -1.32510 D41 2.96009 0.00000 -0.00006 0.00011 0.00006 2.96015 D42 -1.18506 0.00001 0.00007 0.00007 0.00013 -1.18493 D43 2.97722 0.00001 0.00034 0.00007 0.00041 2.97763 D44 0.97913 0.00002 0.00035 0.00021 0.00056 0.97969 D45 0.84692 0.00000 0.00111 0.00004 0.00115 0.84807 D46 -1.31006 -0.00001 0.00142 -0.00002 0.00140 -1.30866 D47 2.96233 -0.00002 0.00094 0.00006 0.00100 2.96332 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003954 0.001800 NO RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-1.646740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.110220 -1.550968 0.116604 2 6 0 -3.719218 -1.583361 0.045828 3 6 0 -2.973228 -0.391691 -0.047772 4 6 0 -3.648692 0.839724 -0.069024 5 6 0 -5.053262 0.861395 0.001070 6 6 0 -5.781820 -0.322627 0.095252 7 1 0 -5.674882 -2.479281 0.186473 8 1 0 -3.202641 -2.541752 0.060162 9 1 0 -5.579593 1.815470 -0.020528 10 1 0 -6.868341 -0.293503 0.149475 11 16 0 -0.667793 0.950326 -0.830353 12 8 0 -1.545110 2.130772 -0.003467 13 8 0 -1.014458 0.979891 -2.252414 14 6 0 -2.957945 2.170608 -0.201108 15 1 0 -3.149612 2.611116 -1.203930 16 1 0 -3.284675 2.885433 0.584178 17 6 0 -1.487571 -0.502003 -0.094209 18 1 0 -1.090335 -0.622234 0.934784 19 1 0 -1.174810 -1.405911 -0.653870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393178 0.000000 3 C 2.436734 1.409020 0.000000 4 C 2.808190 2.426830 1.404666 0.000000 5 C 2.415800 2.785410 2.428817 1.406485 0.000000 6 C 1.400116 2.417896 2.813079 2.434806 1.393404 7 H 1.088802 2.155708 3.422256 3.896989 3.403073 8 H 2.150278 1.088839 2.164958 3.413214 3.874235 9 H 3.401767 3.875235 3.415470 2.163980 1.089839 10 H 2.161780 3.404622 3.901340 3.420246 2.156462 11 S 5.185399 4.061830 2.780014 3.078574 4.464472 12 O 5.126367 4.303947 2.899018 2.469041 3.730747 13 O 5.365889 4.378117 3.252456 3.424329 4.626464 14 C 4.310842 3.838332 2.566929 1.505268 2.478965 15 H 4.786516 4.413613 3.222524 2.162157 2.852618 16 H 4.820051 4.522031 3.352000 2.178097 2.750390 17 C 3.777347 2.483786 1.490470 2.543877 3.818649 18 H 4.206119 2.936841 2.136318 3.112900 4.333333 19 H 4.012745 2.644821 2.151814 3.391904 4.540045 6 7 8 9 10 6 C 0.000000 7 H 2.161230 0.000000 8 H 3.402633 2.476254 0.000000 9 H 2.150757 4.300793 4.964050 0.000000 10 H 1.088263 2.490651 4.301158 2.477406 0.000000 11 S 5.350741 6.153624 4.406028 5.052729 6.399529 12 O 4.896797 6.192228 4.958220 4.046821 5.851265 13 O 5.471365 6.295522 4.747434 5.149754 6.454344 14 C 3.778666 5.399392 4.725937 2.651748 4.635294 15 H 4.150089 5.849988 5.305920 2.817499 4.908917 16 H 4.094683 5.886546 5.453042 2.603294 4.810121 17 C 4.302167 4.639179 2.669432 4.703270 5.390319 18 H 4.775417 5.002666 2.985189 5.196966 5.840388 19 H 4.791579 4.702015 2.431476 5.493680 5.856544 11 12 13 14 15 11 S 0.000000 12 O 1.687269 0.000000 13 O 1.464005 2.581449 0.000000 14 C 2.670175 1.427148 3.066399 0.000000 15 H 3.009520 2.060648 2.884284 1.111951 0.000000 16 H 3.548748 1.985177 4.102589 1.111037 1.814063 17 C 1.822966 2.634967 2.660394 3.052258 3.699374 18 H 2.401499 2.943837 3.568024 3.546574 4.389678 19 H 2.416623 3.615007 2.876301 4.021946 4.509868 16 17 18 19 16 H 0.000000 17 C 3.894165 0.000000 18 H 4.152323 1.109541 0.000000 19 H 4.939629 1.108192 1.773446 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958251 -0.860463 0.128765 2 6 0 1.719105 -1.443703 -0.126758 3 6 0 0.559167 -0.652380 -0.243757 4 6 0 0.662854 0.741043 -0.099846 5 6 0 1.918186 1.319764 0.159815 6 6 0 3.059709 0.528611 0.271956 7 1 0 3.846527 -1.483609 0.219017 8 1 0 1.646020 -2.524733 -0.234484 9 1 0 2.000025 2.400189 0.277002 10 1 0 4.025850 0.987614 0.472472 11 16 0 -2.201903 -0.385544 -0.059989 12 8 0 -1.707349 1.098772 -0.691734 13 8 0 -2.226109 -0.318903 1.402298 14 6 0 -0.512262 1.679098 -0.170446 15 1 0 -0.743848 2.089824 0.836582 16 1 0 -0.330416 2.516700 -0.877382 17 6 0 -0.727492 -1.342698 -0.542872 18 1 0 -0.800598 -1.539238 -1.632417 19 1 0 -0.770565 -2.332635 -0.046627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490799 0.7368429 0.6155080 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 343.1178108074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000022 -0.000001 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) = -0.780082348080E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9977 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 -0.000048112 0.000030961 0.000004591 2 6 0.000046866 0.000021691 -0.000006733 3 6 -0.000004078 -0.000034545 -0.000001063 4 6 -0.000027294 0.000021405 0.000010720 5 6 0.000054426 0.000022279 -0.000003742 6 6 0.000001551 -0.000055318 -0.000000964 7 1 0.000007097 -0.000002891 -0.000002630 8 1 -0.000007663 -0.000001852 0.000000974 9 1 -0.000006303 -0.000006344 -0.000000057 10 1 0.000001527 0.000008325 0.000002524 11 16 -0.000010467 -0.000005492 0.000007316 12 8 -0.000001859 -0.000000618 -0.000006269 13 8 0.000003488 0.000010008 0.000003364 14 6 0.000003117 -0.000032077 -0.000026771 15 1 0.000005140 0.000002272 0.000014499 16 1 -0.000001719 0.000011977 0.000005916 17 6 -0.000024872 -0.000010243 -0.000014567 18 1 0.000011272 0.000012449 0.000005361 19 1 -0.000002118 0.000008014 0.000007533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055318 RMS 0.000018386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033928 RMS 0.000008349 Search for a local minimum. Step number 27 out of a maximum of 111 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 20 22 23 24 25 26 27 DE= -2.53D-07 DEPred=-1.65D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 6.62D-03 DXMaxT set to 7.88D-01 ITU= 0 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00329 0.00873 0.01734 0.01888 Eigenvalues --- 0.02016 0.02049 0.02157 0.02158 0.02206 Eigenvalues --- 0.02291 0.04290 0.04735 0.05921 0.07162 Eigenvalues --- 0.07972 0.09759 0.10777 0.12166 0.12922 Eigenvalues --- 0.13681 0.15574 0.16002 0.16029 0.16057 Eigenvalues --- 0.20867 0.21913 0.22001 0.22746 0.24111 Eigenvalues --- 0.24621 0.29738 0.31518 0.33556 0.33667 Eigenvalues --- 0.33687 0.33815 0.33941 0.36320 0.37301 Eigenvalues --- 0.37899 0.38008 0.39841 0.40671 0.41064 Eigenvalues --- 0.42760 0.45134 0.46872 0.48514 0.53231 Eigenvalues --- 0.61929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.35226890D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37127 -0.43211 0.01977 0.05248 -0.01141 Iteration 1 RMS(Cart)= 0.00044307 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63272 0.00002 0.00004 0.00006 0.00010 2.63282 R2 2.64584 -0.00003 -0.00007 -0.00006 -0.00013 2.64571 R3 2.05754 0.00000 -0.00001 0.00000 0.00000 2.05753 R4 2.66266 -0.00002 -0.00009 -0.00002 -0.00011 2.66255 R5 2.05761 0.00000 -0.00001 0.00000 -0.00001 2.05760 R6 2.65443 0.00001 0.00006 0.00002 0.00008 2.65452 R7 2.81658 -0.00001 -0.00003 -0.00002 -0.00005 2.81654 R8 2.65787 -0.00003 -0.00003 -0.00010 -0.00013 2.65774 R9 2.84454 -0.00001 0.00003 -0.00004 0.00000 2.84454 R10 2.63315 0.00002 0.00005 0.00005 0.00010 2.63325 R11 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18848 -0.00001 0.00000 -0.00002 -0.00001 3.18846 R14 2.76657 0.00000 0.00002 -0.00004 -0.00002 2.76655 R15 3.44491 0.00000 0.00004 -0.00002 0.00002 3.44493 R16 2.69692 -0.00001 0.00005 -0.00005 0.00000 2.69692 R17 2.10128 -0.00001 0.00000 -0.00002 -0.00003 2.10125 R18 2.09956 0.00001 0.00001 0.00001 0.00002 2.09958 R19 2.09673 0.00001 -0.00001 0.00005 0.00003 2.09676 R20 2.09418 -0.00001 -0.00005 -0.00002 -0.00007 2.09411 A1 2.09272 0.00000 0.00000 -0.00002 -0.00001 2.09271 A2 2.09582 -0.00001 -0.00005 -0.00003 -0.00008 2.09574 A3 2.09464 0.00001 0.00005 0.00004 0.00009 2.09473 A4 2.10868 0.00000 0.00000 -0.00001 -0.00001 2.10867 A5 2.08689 -0.00001 -0.00004 -0.00004 -0.00008 2.08681 A6 2.08761 0.00001 0.00004 0.00004 0.00009 2.08770 A7 2.08041 0.00000 0.00003 0.00001 0.00003 2.08045 A8 2.05692 0.00000 0.00005 0.00005 0.00011 2.05703 A9 2.14567 -0.00001 -0.00008 -0.00006 -0.00015 2.14553 A10 2.08630 0.00000 -0.00003 -0.00001 -0.00004 2.08626 A11 2.16008 0.00000 0.00002 -0.00001 0.00001 2.16009 A12 2.03646 0.00000 0.00000 0.00001 0.00002 2.03648 A13 2.10880 0.00000 0.00000 0.00002 0.00002 2.10882 A14 2.08839 0.00001 0.00008 0.00001 0.00009 2.08847 A15 2.08599 -0.00001 -0.00008 -0.00003 -0.00011 2.08588 A16 2.08945 0.00000 0.00000 0.00000 0.00001 2.08945 A17 2.09627 0.00001 0.00005 0.00004 0.00009 2.09636 A18 2.09746 -0.00001 -0.00005 -0.00004 -0.00009 2.09737 A19 1.91642 -0.00001 -0.00009 -0.00001 -0.00010 1.91632 A20 1.69678 0.00000 -0.00007 -0.00003 -0.00011 1.69667 A21 1.87743 0.00001 0.00016 0.00004 0.00020 1.87763 A22 2.05602 0.00000 -0.00008 0.00004 -0.00005 2.05598 A23 2.00144 0.00000 0.00001 0.00008 0.00008 2.00152 A24 1.92869 0.00001 0.00007 -0.00002 0.00005 1.92874 A25 1.95183 0.00000 -0.00007 0.00005 -0.00001 1.95182 A26 1.88241 0.00000 -0.00006 -0.00002 -0.00008 1.88233 A27 1.78360 -0.00001 0.00001 -0.00006 -0.00005 1.78355 A28 1.90908 -0.00001 0.00005 -0.00005 -0.00001 1.90907 A29 1.98434 0.00001 -0.00008 0.00000 -0.00008 1.98426 A30 1.91345 0.00001 0.00003 -0.00001 0.00002 1.91347 A31 1.93630 0.00000 0.00007 0.00007 0.00014 1.93644 A32 1.87531 -0.00002 -0.00020 -0.00005 -0.00025 1.87506 A33 1.89544 0.00000 0.00016 -0.00002 0.00015 1.89559 A34 1.85348 0.00000 0.00002 0.00000 0.00002 1.85350 D1 -0.00024 0.00000 -0.00004 0.00005 0.00002 -0.00022 D2 -3.13874 0.00000 -0.00001 -0.00001 -0.00003 -3.13877 D3 3.13927 0.00000 -0.00005 0.00002 -0.00003 3.13924 D4 0.00077 0.00000 -0.00002 -0.00005 -0.00008 0.00070 D5 0.00175 0.00000 0.00011 -0.00003 0.00009 0.00184 D6 3.14065 0.00000 0.00009 0.00004 0.00013 3.14078 D7 -3.13776 0.00000 0.00012 0.00001 0.00014 -3.13762 D8 0.00114 0.00000 0.00010 0.00008 0.00018 0.00132 D9 0.00027 0.00000 -0.00012 -0.00001 -0.00014 0.00013 D10 3.12216 0.00000 -0.00011 -0.00008 -0.00019 3.12197 D11 3.13877 0.00000 -0.00015 0.00005 -0.00009 3.13867 D12 -0.02253 0.00000 -0.00014 -0.00001 -0.00015 -0.02267 D13 -0.00180 0.00000 0.00021 -0.00005 0.00016 -0.00164 D14 -3.11370 0.00000 0.00029 0.00003 0.00032 -3.11338 D15 -3.12263 0.00000 0.00020 0.00001 0.00021 -3.12242 D16 0.04864 0.00000 0.00027 0.00010 0.00037 0.04902 D17 2.75857 0.00000 -0.00054 -0.00022 -0.00075 2.75782 D18 -1.42537 -0.00001 -0.00083 -0.00028 -0.00111 -1.42648 D19 0.61624 0.00000 -0.00075 -0.00025 -0.00099 0.61525 D20 -0.40351 0.00000 -0.00052 -0.00028 -0.00080 -0.40432 D21 1.69573 -0.00001 -0.00081 -0.00035 -0.00116 1.69457 D22 -2.54584 0.00000 -0.00073 -0.00032 -0.00105 -2.54689 D23 0.00335 0.00000 -0.00014 0.00008 -0.00006 0.00330 D24 -3.13603 0.00000 -0.00006 0.00000 -0.00006 -3.13608 D25 3.11733 0.00000 -0.00021 0.00000 -0.00021 3.11712 D26 -0.02205 0.00000 -0.00013 -0.00008 -0.00021 -0.02226 D27 -0.23532 0.00000 0.00002 0.00017 0.00020 -0.23512 D28 1.89649 0.00000 0.00000 0.00020 0.00020 1.89668 D29 -2.25551 0.00000 0.00006 0.00016 0.00022 -2.25529 D30 2.93518 0.00000 0.00010 0.00026 0.00036 2.93554 D31 -1.21620 0.00000 0.00007 0.00028 0.00035 -1.21585 D32 0.91499 0.00000 0.00013 0.00024 0.00037 0.91536 D33 -0.00333 0.00000 -0.00003 -0.00004 -0.00007 -0.00339 D34 3.14096 0.00000 0.00000 -0.00010 -0.00011 3.14085 D35 3.13606 0.00000 -0.00011 0.00004 -0.00007 3.13599 D36 -0.00284 0.00000 -0.00008 -0.00003 -0.00011 -0.00295 D37 0.88430 0.00001 -0.00008 0.00011 0.00003 0.88434 D38 -1.06442 0.00000 -0.00020 0.00008 -0.00012 -1.06453 D39 0.79553 0.00000 0.00048 0.00019 0.00067 0.79620 D40 -1.32510 0.00000 0.00063 0.00024 0.00087 -1.32423 D41 2.96015 0.00000 0.00063 0.00027 0.00090 2.96105 D42 -1.18493 0.00000 0.00055 0.00021 0.00076 -1.18416 D43 2.97763 0.00000 0.00071 0.00025 0.00097 2.97860 D44 0.97969 0.00000 0.00071 0.00029 0.00100 0.98068 D45 0.84807 0.00001 -0.00003 -0.00024 -0.00027 0.84780 D46 -1.30866 0.00000 -0.00008 -0.00026 -0.00033 -1.30900 D47 2.96332 0.00000 -0.00011 -0.00017 -0.00027 2.96305 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002121 0.001800 NO RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-2.257713D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.110264 -1.550975 0.116297 2 6 0 -3.719210 -1.583404 0.045545 3 6 0 -2.973217 -0.391783 -0.047744 4 6 0 -3.648635 0.839708 -0.068889 5 6 0 -5.053136 0.861395 0.001199 6 6 0 -5.781770 -0.322655 0.095205 7 1 0 -5.674891 -2.479327 0.185895 8 1 0 -3.202742 -2.541853 0.059709 9 1 0 -5.579530 1.815433 -0.020253 10 1 0 -6.868281 -0.293390 0.149523 11 16 0 -0.667996 0.950112 -0.830876 12 8 0 -1.544949 2.130736 -0.003872 13 8 0 -1.015230 0.979598 -2.252791 14 6 0 -2.957851 2.170563 -0.201050 15 1 0 -3.149769 2.611226 -1.203738 16 1 0 -3.284292 2.885317 0.584437 17 6 0 -1.487564 -0.501944 -0.093928 18 1 0 -1.090386 -0.621133 0.935229 19 1 0 -1.174493 -1.406219 -0.652748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.436721 1.408960 0.000000 4 C 2.808206 2.426839 1.404709 0.000000 5 C 2.415790 2.785385 2.428769 1.406416 0.000000 6 C 1.400048 2.417872 2.813038 2.434806 1.393456 7 H 1.088800 2.155705 3.422203 3.897002 3.403104 8 H 2.150275 1.088837 2.164955 3.413256 3.874207 9 H 3.401699 3.875205 3.415469 2.163968 1.089834 10 H 2.161769 3.404643 3.901297 3.420195 2.156450 11 S 5.185202 4.061616 2.779932 3.078477 4.464266 12 O 5.126491 4.304032 2.899134 2.469104 3.730768 13 O 5.365229 4.377538 3.252173 3.424007 4.625920 14 C 4.310851 3.838325 2.566974 1.505265 2.478920 15 H 4.786433 4.413603 3.222663 2.162181 2.852470 16 H 4.820167 4.522060 3.351985 2.178094 2.750497 17 C 3.777382 2.483798 1.490447 2.543793 3.818513 18 H 4.206504 2.937383 2.136325 3.112386 4.332861 19 H 4.012814 2.644729 2.151863 3.392117 4.540219 6 7 8 9 10 6 C 0.000000 7 H 2.161222 0.000000 8 H 3.402570 2.476157 0.000000 9 H 2.150733 4.300762 4.964016 0.000000 10 H 1.088261 2.490748 4.301143 2.477264 0.000000 11 S 5.350537 6.153363 4.405894 5.052628 6.399297 12 O 4.896897 6.192344 4.958369 4.046916 5.851306 13 O 5.470727 6.294743 4.746945 5.149338 6.453667 14 C 3.778679 5.399399 4.725974 2.651793 4.635237 15 H 4.149980 5.849876 5.305971 2.817386 4.908710 16 H 4.094854 5.886697 5.453088 2.603540 4.810229 17 C 4.302106 4.639186 2.669583 4.703174 5.390257 18 H 4.775333 5.003206 2.986261 5.196365 5.840275 19 H 4.791716 4.701964 2.431266 5.493945 5.856726 11 12 13 14 15 11 S 0.000000 12 O 1.687263 0.000000 13 O 1.463995 2.581348 0.000000 14 C 2.670134 1.427150 3.066238 0.000000 15 H 3.009571 2.060581 2.884264 1.111936 0.000000 16 H 3.548680 1.985148 4.102472 1.111048 1.814055 17 C 1.822979 2.634845 2.660593 3.052132 3.699517 18 H 2.401323 2.943012 3.568117 3.545718 4.389120 19 H 2.416726 3.615014 2.877086 4.022158 4.510561 16 17 18 19 16 H 0.000000 17 C 3.893834 0.000000 18 H 4.151080 1.109559 0.000000 19 H 4.939550 1.108154 1.773444 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958175 -0.860400 0.128965 2 6 0 1.719019 -1.443685 -0.126697 3 6 0 0.559164 -0.652389 -0.243981 4 6 0 0.662783 0.741081 -0.100064 5 6 0 1.918028 1.319781 0.159689 6 6 0 3.059595 0.528624 0.272003 7 1 0 3.846376 -1.483613 0.219458 8 1 0 1.646033 -2.524728 -0.234325 9 1 0 1.999955 2.400198 0.276846 10 1 0 4.025677 0.987752 0.472500 11 16 0 -2.201801 -0.385664 -0.059719 12 8 0 -1.707604 1.098738 -0.691522 13 8 0 -2.225501 -0.318985 1.402565 14 6 0 -0.512378 1.679083 -0.170569 15 1 0 -0.743821 2.089971 0.836410 16 1 0 -0.330695 2.516581 -0.877686 17 6 0 -0.727474 -1.342538 -0.543459 18 1 0 -0.800858 -1.537998 -1.633197 19 1 0 -0.770497 -2.332918 -0.048179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489544 0.7368979 0.6155651 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 343.1211336737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000023 -0.000016 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) = -0.780082660173E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9977 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 -0.000019569 0.000006232 -0.000000835 2 6 0.000023311 0.000008281 0.000000376 3 6 0.000003703 -0.000017865 -0.000002616 4 6 -0.000007991 0.000015974 -0.000002483 5 6 0.000014525 0.000013007 -0.000000063 6 6 -0.000005700 -0.000020054 0.000002659 7 1 0.000002657 -0.000001824 0.000000055 8 1 -0.000002407 -0.000000255 0.000000067 9 1 -0.000003109 -0.000000050 -0.000000752 10 1 -0.000000821 0.000003467 -0.000000487 11 16 0.000000672 -0.000006739 -0.000003373 12 8 -0.000003916 -0.000002286 0.000002137 13 8 0.000002129 -0.000000944 0.000001106 14 6 0.000006204 -0.000018916 -0.000006368 15 1 -0.000002087 0.000000813 0.000007160 16 1 -0.000004750 0.000010221 0.000003311 17 6 -0.000005969 0.000006055 -0.000005380 18 1 0.000004005 0.000001093 0.000005835 19 1 -0.000000887 0.000003790 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023311 RMS 0.000007778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015473 RMS 0.000003587 Search for a local minimum. Step number 28 out of a maximum of 111 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 20 22 23 24 25 26 27 28 DE= -3.12D-08 DEPred=-2.26D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.49D-03 DXMaxT set to 7.88D-01 ITU= 0 0 1 1 1 1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00337 0.00883 0.01733 0.01888 Eigenvalues --- 0.02015 0.02048 0.02156 0.02164 0.02198 Eigenvalues --- 0.02291 0.04270 0.04814 0.05803 0.07036 Eigenvalues --- 0.08109 0.09651 0.10526 0.11657 0.12768 Eigenvalues --- 0.12924 0.15068 0.16001 0.16034 0.16057 Eigenvalues --- 0.21077 0.21778 0.22000 0.22691 0.24052 Eigenvalues --- 0.24622 0.29245 0.31575 0.33432 0.33677 Eigenvalues --- 0.33692 0.33736 0.33856 0.36318 0.37196 Eigenvalues --- 0.37661 0.37949 0.38344 0.40899 0.41127 Eigenvalues --- 0.42418 0.44942 0.46917 0.48527 0.52452 Eigenvalues --- 0.62720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.42337532D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.31274 -0.32523 -0.01476 0.04727 -0.02002 Iteration 1 RMS(Cart)= 0.00014039 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00002 0.00003 0.00002 0.00005 2.63287 R2 2.64571 0.00000 -0.00002 -0.00001 -0.00003 2.64567 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66255 -0.00001 -0.00001 -0.00004 -0.00005 2.66250 R5 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05760 R6 2.65452 0.00001 0.00002 0.00002 0.00005 2.65456 R7 2.81654 0.00000 -0.00001 -0.00001 -0.00002 2.81652 R8 2.65774 0.00000 -0.00003 0.00000 -0.00003 2.65771 R9 2.84454 -0.00001 -0.00001 -0.00001 -0.00003 2.84451 R10 2.63325 0.00001 0.00003 0.00002 0.00005 2.63330 R11 2.05949 0.00000 0.00000 0.00001 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18846 0.00000 -0.00001 0.00001 0.00000 3.18847 R14 2.76655 0.00000 -0.00002 0.00001 -0.00001 2.76654 R15 3.44493 -0.00001 0.00000 -0.00002 -0.00003 3.44491 R16 2.69692 0.00000 0.00000 0.00000 0.00000 2.69692 R17 2.10125 -0.00001 -0.00002 0.00000 -0.00002 2.10123 R18 2.09958 0.00001 0.00002 0.00002 0.00004 2.09961 R19 2.09676 0.00001 0.00002 0.00002 0.00003 2.09679 R20 2.09411 0.00000 -0.00002 0.00000 -0.00002 2.09409 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09574 0.00000 -0.00002 -0.00002 -0.00004 2.09570 A3 2.09473 0.00000 0.00002 0.00002 0.00004 2.09477 A4 2.10867 0.00000 0.00000 0.00001 0.00000 2.10867 A5 2.08681 0.00000 -0.00002 -0.00001 -0.00003 2.08678 A6 2.08770 0.00000 0.00003 0.00000 0.00003 2.08773 A7 2.08045 0.00000 0.00001 0.00000 0.00001 2.08045 A8 2.05703 0.00000 0.00003 0.00000 0.00003 2.05706 A9 2.14553 0.00000 -0.00003 0.00000 -0.00004 2.14549 A10 2.08626 0.00000 -0.00001 0.00000 -0.00001 2.08625 A11 2.16009 0.00000 0.00000 -0.00002 -0.00002 2.16007 A12 2.03648 0.00000 0.00000 0.00002 0.00002 2.03650 A13 2.10882 0.00000 0.00001 0.00000 0.00000 2.10883 A14 2.08847 0.00000 0.00002 0.00002 0.00004 2.08851 A15 2.08588 0.00000 -0.00003 -0.00001 -0.00004 2.08585 A16 2.08945 0.00000 0.00000 -0.00001 0.00000 2.08945 A17 2.09636 0.00000 0.00002 0.00002 0.00004 2.09640 A18 2.09737 0.00000 -0.00002 -0.00001 -0.00004 2.09733 A19 1.91632 0.00000 -0.00001 0.00004 0.00003 1.91635 A20 1.69667 -0.00001 -0.00003 -0.00003 -0.00006 1.69661 A21 1.87763 0.00000 0.00005 0.00000 0.00005 1.87769 A22 2.05598 0.00000 0.00001 0.00002 0.00003 2.05601 A23 2.00152 0.00000 0.00003 0.00000 0.00003 2.00155 A24 1.92874 0.00000 0.00002 0.00000 0.00001 1.92875 A25 1.95182 0.00000 0.00000 0.00001 0.00001 1.95183 A26 1.88233 0.00000 -0.00001 0.00000 -0.00001 1.88232 A27 1.78355 0.00000 -0.00002 0.00003 0.00001 1.78356 A28 1.90907 0.00000 -0.00003 -0.00004 -0.00006 1.90901 A29 1.98426 0.00000 -0.00002 0.00001 -0.00001 1.98425 A30 1.91347 0.00000 0.00002 0.00000 0.00001 1.91348 A31 1.93644 0.00000 0.00003 -0.00001 0.00002 1.93646 A32 1.87506 0.00000 -0.00007 0.00001 -0.00006 1.87501 A33 1.89559 0.00000 0.00002 0.00000 0.00002 1.89561 A34 1.85350 0.00000 0.00001 0.00000 0.00001 1.85351 D1 -0.00022 0.00000 0.00001 -0.00004 -0.00003 -0.00025 D2 -3.13877 0.00000 -0.00002 0.00001 -0.00001 -3.13877 D3 3.13924 0.00000 0.00001 -0.00003 -0.00002 3.13922 D4 0.00070 0.00000 -0.00003 0.00003 0.00000 0.00070 D5 0.00184 0.00000 0.00001 0.00002 0.00003 0.00187 D6 3.14078 0.00000 0.00002 -0.00001 0.00002 3.14080 D7 -3.13762 0.00000 0.00002 0.00001 0.00003 -3.13760 D8 0.00132 0.00000 0.00003 -0.00002 0.00001 0.00133 D9 0.00013 0.00000 -0.00002 0.00003 0.00000 0.00013 D10 3.12197 0.00000 -0.00003 0.00002 -0.00001 3.12196 D11 3.13867 0.00000 0.00001 -0.00003 -0.00002 3.13865 D12 -0.02267 0.00000 0.00000 -0.00003 -0.00003 -0.02271 D13 -0.00164 0.00000 0.00001 0.00001 0.00002 -0.00162 D14 -3.11338 0.00000 0.00001 0.00000 0.00001 -3.11337 D15 -3.12242 0.00000 0.00002 0.00001 0.00003 -3.12239 D16 0.04902 0.00000 0.00003 0.00000 0.00003 0.04904 D17 2.75782 0.00000 -0.00017 -0.00005 -0.00022 2.75759 D18 -1.42648 0.00000 -0.00026 -0.00003 -0.00029 -1.42677 D19 0.61525 0.00000 -0.00022 -0.00004 -0.00026 0.61498 D20 -0.40432 0.00000 -0.00019 -0.00005 -0.00024 -0.40456 D21 1.69457 0.00000 -0.00027 -0.00004 -0.00031 1.69426 D22 -2.54689 0.00000 -0.00023 -0.00004 -0.00028 -2.54717 D23 0.00330 0.00000 0.00001 -0.00003 -0.00001 0.00328 D24 -3.13608 0.00000 0.00000 0.00002 0.00002 -3.13606 D25 3.11712 0.00000 0.00001 -0.00002 -0.00001 3.11711 D26 -0.02226 0.00000 -0.00001 0.00003 0.00002 -0.02224 D27 -0.23512 0.00000 0.00015 0.00004 0.00018 -0.23494 D28 1.89668 0.00000 0.00017 0.00004 0.00020 1.89689 D29 -2.25529 0.00000 0.00015 -0.00001 0.00014 -2.25515 D30 2.93554 0.00000 0.00015 0.00003 0.00018 2.93572 D31 -1.21585 0.00000 0.00017 0.00003 0.00020 -1.21564 D32 0.91536 0.00000 0.00015 -0.00001 0.00014 0.91550 D33 -0.00339 0.00000 -0.00002 0.00001 -0.00001 -0.00341 D34 3.14085 0.00000 -0.00003 0.00004 0.00001 3.14086 D35 3.13599 0.00000 -0.00001 -0.00004 -0.00004 3.13594 D36 -0.00295 0.00000 -0.00002 -0.00001 -0.00003 -0.00298 D37 0.88434 0.00000 0.00003 -0.00002 0.00002 0.88435 D38 -1.06453 0.00000 -0.00001 -0.00002 -0.00002 -1.06455 D39 0.79620 0.00000 0.00017 0.00004 0.00021 0.79641 D40 -1.32423 0.00000 0.00021 0.00003 0.00024 -1.32399 D41 2.96105 0.00000 0.00022 0.00003 0.00025 2.96129 D42 -1.18416 0.00000 0.00018 0.00001 0.00019 -1.18397 D43 2.97860 0.00000 0.00022 0.00000 0.00022 2.97882 D44 0.98068 0.00000 0.00023 0.00000 0.00023 0.98091 D45 0.84780 0.00000 -0.00014 -0.00001 -0.00015 0.84765 D46 -1.30900 0.00000 -0.00017 -0.00001 -0.00018 -1.30918 D47 2.96305 0.00000 -0.00013 0.00002 -0.00011 2.96294 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-3.092368D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.464 -DE/DX = 0.0 ! ! R15 R(11,17) 1.823 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4271 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0772 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0194 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.818 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5655 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6163 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2008 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8593 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9296 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5339 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.764 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8268 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6608 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5124 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7169 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1125 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1703 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.797 -DE/DX = 0.0 ! ! A20 A(12,11,17) 97.2121 -DE/DX = 0.0 ! ! A21 A(13,11,17) 107.5805 -DE/DX = 0.0 ! ! A22 A(11,12,14) 117.7987 -DE/DX = 0.0 ! ! A23 A(4,14,12) 114.6786 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5087 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.831 -DE/DX = 0.0 ! ! A26 A(12,14,15) 107.8497 -DE/DX = 0.0 ! ! A27 A(12,14,16) 102.1901 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3817 -DE/DX = 0.0 ! ! A29 A(3,17,11) 113.6898 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6338 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.9496 -DE/DX = 0.0 ! ! A32 A(11,17,18) 107.4332 -DE/DX = 0.0 ! ! A33 A(11,17,19) 108.6093 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1977 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0126 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.838 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8653 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0398 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1053 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9535 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7726 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0756 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0073 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.8755 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8327 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.2991 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0937 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.3837 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.9016 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8084 -DE/DX = 0.0 ! ! D17 D(2,3,17,11) 158.0113 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.7314 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2511 -DE/DX = 0.0 ! ! D20 D(4,3,17,11) -23.1658 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.0915 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.926 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1888 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6843 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.5978 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.2753 -DE/DX = 0.0 ! ! D27 D(3,4,14,12) -13.4713 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.6719 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.2188 -DE/DX = 0.0 ! ! D30 D(5,4,14,12) 168.1939 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6629 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4464 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1944 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9574 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6789 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1693 -DE/DX = 0.0 ! ! D37 D(13,11,12,14) 50.6688 -DE/DX = 0.0 ! ! D38 D(17,11,12,14) -60.9932 -DE/DX = 0.0 ! ! D39 D(12,11,17,3) 45.6188 -DE/DX = 0.0 ! ! D40 D(12,11,17,18) -75.8725 -DE/DX = 0.0 ! ! D41 D(12,11,17,19) 169.6555 -DE/DX = 0.0 ! ! D42 D(13,11,17,3) -67.8477 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) 170.661 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 56.1891 -DE/DX = 0.0 ! ! D45 D(11,12,14,4) 48.5753 -DE/DX = 0.0 ! ! D46 D(11,12,14,15) -74.9999 -DE/DX = 0.0 ! ! D47 D(11,12,14,16) 169.7703 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.110264 -1.550975 0.116297 2 6 0 -3.719210 -1.583404 0.045545 3 6 0 -2.973217 -0.391783 -0.047744 4 6 0 -3.648635 0.839708 -0.068889 5 6 0 -5.053136 0.861395 0.001199 6 6 0 -5.781770 -0.322655 0.095205 7 1 0 -5.674891 -2.479327 0.185895 8 1 0 -3.202742 -2.541853 0.059709 9 1 0 -5.579530 1.815433 -0.020253 10 1 0 -6.868281 -0.293390 0.149523 11 16 0 -0.667996 0.950112 -0.830876 12 8 0 -1.544949 2.130736 -0.003872 13 8 0 -1.015230 0.979598 -2.252791 14 6 0 -2.957851 2.170563 -0.201050 15 1 0 -3.149769 2.611226 -1.203738 16 1 0 -3.284292 2.885317 0.584437 17 6 0 -1.487564 -0.501944 -0.093928 18 1 0 -1.090386 -0.621133 0.935229 19 1 0 -1.174493 -1.406219 -0.652748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.436721 1.408960 0.000000 4 C 2.808206 2.426839 1.404709 0.000000 5 C 2.415790 2.785385 2.428769 1.406416 0.000000 6 C 1.400048 2.417872 2.813038 2.434806 1.393456 7 H 1.088800 2.155705 3.422203 3.897002 3.403104 8 H 2.150275 1.088837 2.164955 3.413256 3.874207 9 H 3.401699 3.875205 3.415469 2.163968 1.089834 10 H 2.161769 3.404643 3.901297 3.420195 2.156450 11 S 5.185202 4.061616 2.779932 3.078477 4.464266 12 O 5.126491 4.304032 2.899134 2.469104 3.730768 13 O 5.365229 4.377538 3.252173 3.424007 4.625920 14 C 4.310851 3.838325 2.566974 1.505265 2.478920 15 H 4.786433 4.413603 3.222663 2.162181 2.852470 16 H 4.820167 4.522060 3.351985 2.178094 2.750497 17 C 3.777382 2.483798 1.490447 2.543793 3.818513 18 H 4.206504 2.937383 2.136325 3.112386 4.332861 19 H 4.012814 2.644729 2.151863 3.392117 4.540219 6 7 8 9 10 6 C 0.000000 7 H 2.161222 0.000000 8 H 3.402570 2.476157 0.000000 9 H 2.150733 4.300762 4.964016 0.000000 10 H 1.088261 2.490748 4.301143 2.477264 0.000000 11 S 5.350537 6.153363 4.405894 5.052628 6.399297 12 O 4.896897 6.192344 4.958369 4.046916 5.851306 13 O 5.470727 6.294743 4.746945 5.149338 6.453667 14 C 3.778679 5.399399 4.725974 2.651793 4.635237 15 H 4.149980 5.849876 5.305971 2.817386 4.908710 16 H 4.094854 5.886697 5.453088 2.603540 4.810229 17 C 4.302106 4.639186 2.669583 4.703174 5.390257 18 H 4.775333 5.003206 2.986261 5.196365 5.840275 19 H 4.791716 4.701964 2.431266 5.493945 5.856726 11 12 13 14 15 11 S 0.000000 12 O 1.687263 0.000000 13 O 1.463995 2.581348 0.000000 14 C 2.670134 1.427150 3.066238 0.000000 15 H 3.009571 2.060581 2.884264 1.111936 0.000000 16 H 3.548680 1.985148 4.102472 1.111048 1.814055 17 C 1.822979 2.634845 2.660593 3.052132 3.699517 18 H 2.401323 2.943012 3.568117 3.545718 4.389120 19 H 2.416726 3.615014 2.877086 4.022158 4.510561 16 17 18 19 16 H 0.000000 17 C 3.893834 0.000000 18 H 4.151080 1.109559 0.000000 19 H 4.939550 1.108154 1.773444 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958175 -0.860400 0.128965 2 6 0 1.719019 -1.443685 -0.126697 3 6 0 0.559164 -0.652389 -0.243981 4 6 0 0.662783 0.741081 -0.100064 5 6 0 1.918028 1.319781 0.159689 6 6 0 3.059595 0.528624 0.272003 7 1 0 3.846376 -1.483613 0.219458 8 1 0 1.646033 -2.524728 -0.234325 9 1 0 1.999955 2.400198 0.276846 10 1 0 4.025677 0.987752 0.472500 11 16 0 -2.201801 -0.385664 -0.059719 12 8 0 -1.707604 1.098738 -0.691522 13 8 0 -2.225501 -0.318985 1.402565 14 6 0 -0.512378 1.679083 -0.170569 15 1 0 -0.743821 2.089971 0.836410 16 1 0 -0.330695 2.516581 -0.877686 17 6 0 -0.727474 -1.342538 -0.543459 18 1 0 -0.800858 -1.537998 -1.633197 19 1 0 -0.770497 -2.332918 -0.048179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489544 0.7368979 0.6155651 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78519 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06583 -1.00318 -0.98080 1 1 C 1S 0.02549 0.32916 -0.16874 -0.08302 0.39493 2 1PX -0.01644 -0.10608 0.03764 -0.05667 -0.02487 3 1PY 0.00578 0.07174 -0.02725 -0.10690 0.01214 4 1PZ -0.00192 -0.01120 0.00360 -0.01928 -0.00332 5 2 C 1S 0.05636 0.33989 -0.14656 0.22392 0.23069 6 1PX -0.02783 0.00079 -0.02545 -0.14496 0.14620 7 1PY 0.02135 0.12818 -0.03650 -0.00814 0.01163 8 1PZ -0.00120 0.01065 -0.00838 -0.02597 0.02452 9 3 C 1S 0.15949 0.36004 -0.04328 0.37762 -0.14113 10 1PX -0.05298 0.10717 -0.06751 -0.08011 0.09555 11 1PY 0.01737 0.05706 0.05008 -0.14386 -0.13099 12 1PZ 0.00121 0.01813 -0.01157 -0.03329 0.00314 13 4 C 1S 0.13477 0.37698 0.08386 -0.08702 -0.40043 14 1PX -0.04686 0.08873 -0.12517 -0.08310 0.03697 15 1PY -0.02768 -0.06023 0.06366 -0.18458 -0.07268 16 1PZ -0.00420 0.00773 -0.01762 -0.03347 -0.00507 17 5 C 1S 0.04278 0.35052 -0.06848 -0.31489 -0.17518 18 1PX -0.02222 -0.02263 -0.05804 -0.03077 0.18248 19 1PY -0.01752 -0.12443 0.04707 0.02036 -0.03978 20 1PZ -0.00426 -0.01578 -0.00582 -0.00342 0.02523 21 6 C 1S 0.02332 0.33003 -0.15137 -0.27946 0.21812 22 1PX -0.01519 -0.11705 0.02939 0.05483 0.04726 23 1PY -0.00478 -0.05079 0.03494 -0.03732 -0.14178 24 1PZ -0.00272 -0.02392 0.00789 0.00546 -0.00560 25 7 H 1S 0.00508 0.09404 -0.05571 -0.03072 0.16652 26 8 H 1S 0.01986 0.09967 -0.04914 0.11596 0.09273 27 9 H 1S 0.01292 0.10546 -0.00932 -0.13637 -0.09346 28 10 H 1S 0.00438 0.09410 -0.04933 -0.11149 0.08983 29 11 S 1S 0.57490 -0.13887 -0.09918 0.05084 0.06384 30 1PX 0.13580 0.02084 0.06354 0.10847 -0.00645 31 1PY 0.07370 -0.00676 0.12812 -0.07537 0.11863 32 1PZ 0.20566 -0.10461 -0.20835 -0.14422 -0.06387 33 1D 0 0.05184 -0.02763 -0.05178 -0.03489 -0.00943 34 1D+1 -0.01472 0.00183 -0.00187 -0.00671 -0.00253 35 1D-1 -0.00299 0.00013 -0.01004 -0.00016 -0.01585 36 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 37 1D-2 0.00050 0.00047 0.01510 -0.01483 0.01173 38 12 O 1S 0.31775 0.03104 0.63197 -0.07077 0.41982 39 1PX 0.04864 0.05270 0.17325 -0.04222 -0.06534 40 1PY -0.10246 0.02505 0.02511 -0.06974 -0.07063 41 1PZ 0.11087 -0.00210 0.09457 -0.03233 0.02646 42 13 O 1S 0.47688 -0.21005 -0.35819 -0.24800 -0.06461 43 1PX 0.03156 0.00181 0.00812 0.01972 -0.00555 44 1PY -0.00259 0.00493 0.03220 -0.01376 0.02038 45 1PZ -0.27573 0.09663 0.13308 0.05797 0.00459 46 14 C 1S 0.15980 0.14892 0.36707 -0.17335 -0.25620 47 1PX -0.05355 0.05720 -0.13873 -0.00994 -0.20521 48 1PY -0.07905 -0.04147 -0.08325 -0.02404 -0.00147 49 1PZ -0.00716 -0.00313 -0.06326 -0.00163 -0.04563 50 15 H 1S 0.06371 0.05321 0.13146 -0.08095 -0.11105 51 16 H 1S 0.04353 0.05950 0.13820 -0.08629 -0.11715 52 17 C 1S 0.22073 0.08678 -0.01502 0.45339 -0.10454 53 1PX -0.04335 0.08733 0.00320 0.09114 -0.03330 54 1PY 0.07359 0.02219 0.02648 0.01805 -0.02466 55 1PZ 0.04482 -0.00091 -0.02278 0.00234 -0.01044 56 18 H 1S 0.07417 0.03834 0.00241 0.19830 -0.03805 57 19 H 1S 0.08059 0.03205 -0.02512 0.19624 -0.03723 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78519 -0.70603 1 1 C 1S 0.15431 0.27742 0.24153 -0.07830 0.20995 2 1PX -0.10784 0.12866 0.00822 -0.17045 0.08505 3 1PY -0.17452 0.04811 -0.11562 -0.22938 -0.11942 4 1PZ -0.03352 0.02523 -0.00829 -0.04831 -0.00195 5 2 C 1S 0.35177 -0.09065 -0.01126 0.33027 -0.15384 6 1PX 0.04405 0.14606 0.23188 0.05521 0.21927 7 1PY 0.00383 -0.06534 0.01937 -0.17903 -0.00432 8 1PZ 0.00778 0.01798 0.04310 -0.00649 0.02356 9 3 C 1S 0.09515 -0.20258 -0.15165 -0.24697 -0.13560 10 1PX 0.15672 -0.17950 0.01726 0.10858 -0.12449 11 1PY -0.02401 -0.10239 0.20920 -0.26025 0.11078 12 1PZ 0.02597 -0.03981 0.03571 -0.00274 -0.04647 13 4 C 1S 0.03934 -0.16141 0.23352 -0.15096 0.17306 14 1PX -0.12422 -0.18605 -0.04465 0.16049 0.14674 15 1PY -0.01198 0.16725 0.06161 0.30385 0.07640 16 1PZ -0.02025 -0.01268 0.01568 0.05685 -0.00957 17 5 C 1S -0.30934 -0.14307 -0.11102 0.32577 0.10961 18 1PX -0.13417 0.09448 -0.22509 -0.03830 -0.24276 19 1PY 0.01748 0.04457 -0.01650 0.17713 0.00786 20 1PZ -0.01978 0.02019 -0.03304 0.01073 -0.05328 21 6 C 1S -0.30396 0.20405 -0.19986 -0.18962 -0.19939 22 1PX 0.04544 0.12795 0.01364 -0.14638 -0.07445 23 1PY -0.14227 -0.12135 -0.18579 0.18245 -0.14808 24 1PZ -0.00549 0.00977 -0.01320 -0.00670 -0.03107 25 7 H 1S 0.07444 0.17056 0.15002 -0.04170 0.18230 26 8 H 1S 0.15435 -0.00735 -0.02926 0.25345 -0.07628 27 9 H 1S -0.13636 -0.03094 -0.07229 0.25042 0.03926 28 10 H 1S -0.14866 0.12897 -0.12954 -0.11683 -0.17516 29 11 S 1S -0.23111 0.01715 0.36663 0.12663 -0.26996 30 1PX -0.10940 0.07922 0.05873 -0.00421 0.01585 31 1PY 0.01000 -0.18427 0.05597 -0.02313 -0.07835 32 1PZ 0.17814 -0.00184 -0.13372 -0.03991 -0.01466 33 1D 0 0.03624 -0.00859 -0.02633 -0.00560 0.00675 34 1D+1 0.01156 -0.00262 -0.00680 -0.00200 -0.00784 35 1D-1 0.01084 0.02524 -0.01419 -0.00083 -0.00018 36 1D+2 0.00790 0.02106 -0.01238 -0.00873 0.00271 37 1D-2 0.01016 -0.02358 0.00515 -0.00659 -0.01474 38 12 O 1S -0.05571 -0.26158 -0.17267 0.02038 0.22708 39 1PX 0.13414 0.17680 -0.12974 -0.05777 -0.00494 40 1PY 0.18881 0.14538 -0.27959 -0.01306 0.07408 41 1PZ 0.02185 0.01939 0.03754 0.00462 -0.16489 42 13 O 1S 0.29070 -0.06047 -0.34088 -0.09747 0.30244 43 1PX -0.02054 0.02327 0.01836 -0.00438 -0.00858 44 1PY 0.00571 -0.03953 0.01440 -0.01008 -0.03456 45 1PZ -0.00464 0.00241 -0.09484 -0.03718 0.17965 46 14 C 1S 0.26725 0.36154 0.00286 0.05393 -0.19463 47 1PX -0.02466 0.00763 0.20669 0.02035 0.03697 48 1PY 0.02920 0.09682 -0.06651 0.12559 -0.10096 49 1PZ -0.01278 0.00909 0.09356 0.02364 -0.12237 50 15 H 1S 0.11734 0.17854 0.01148 0.06186 -0.18264 51 16 H 1S 0.12795 0.19477 -0.03869 0.07555 -0.08692 52 17 C 1S -0.26761 0.31442 -0.13766 0.06767 0.23352 53 1PX 0.10361 -0.08410 -0.19903 -0.10282 -0.03271 54 1PY -0.01932 -0.06457 0.11163 -0.13225 -0.14138 55 1PZ 0.02040 -0.02009 0.01178 -0.01813 -0.11077 56 18 H 1S -0.13193 0.16041 -0.07206 0.05886 0.19161 57 19 H 1S -0.10371 0.16863 -0.11287 0.09995 0.15513 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03274 -0.00296 0.07355 0.14180 -0.09295 2 1PX -0.24332 0.02481 -0.11994 0.30291 0.07665 3 1PY 0.12541 -0.26024 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1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.85440 26 8 H 1S 0.84793 27 9 H 1S 0.85236 28 10 H 1S 0.85082 29 11 S 1S 1.83090 30 1PX 1.04354 31 1PY 0.76786 32 1PZ 0.78738 33 1D 0 0.08238 34 1D+1 0.10892 35 1D-1 0.10133 36 1D+2 0.02249 37 1D-2 0.03927 38 12 O 1S 1.86812 39 1PX 1.47879 40 1PY 1.52044 41 1PZ 1.70490 42 13 O 1S 1.88525 43 1PX 1.77373 44 1PY 1.70569 45 1PZ 1.32695 46 14 C 1S 1.09747 47 1PX 0.82941 48 1PY 0.99124 49 1PZ 1.10130 50 15 H 1S 0.85289 51 16 H 1S 0.84478 52 17 C 1S 1.13370 53 1PX 1.11263 54 1PY 1.16920 55 1PZ 1.19146 56 18 H 1S 0.80517 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201225 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092871 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142126 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158024 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847929 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852361 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850817 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784073 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572236 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691614 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019423 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844779 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805170 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807110 Mulliken charges: 1 1 C -0.119037 2 C -0.201225 3 C 0.103061 4 C -0.092871 5 C -0.142126 6 C -0.158024 7 H 0.145599 8 H 0.152071 9 H 0.147639 10 H 0.149183 11 S 1.215927 12 O -0.572236 13 O -0.691614 14 C -0.019423 15 H 0.147112 16 H 0.155221 17 C -0.606979 18 H 0.194830 19 H 0.192890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049153 3 C 0.103061 4 C -0.092871 5 C 0.005513 6 C -0.008841 11 S 1.215927 12 O -0.572236 13 O -0.691614 14 C 0.282910 17 C -0.219259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4440 Y= -0.9236 Z= -2.6665 Tot= 3.1699 N-N= 3.431211336737D+02 E-N=-6.145728293923D+02 KE=-3.440781253558D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164597 -0.938723 2 O -1.103582 -1.089003 3 O -1.065835 -0.917321 4 O -1.003182 -0.996260 5 O -0.980802 -0.942773 6 O -0.920409 -0.884442 7 O -0.861085 -0.837751 8 O -0.810165 -0.726930 9 O -0.785186 -0.775389 10 O -0.706027 -0.673634 11 O -0.649443 -0.581837 12 O -0.616406 -0.549628 13 O -0.590204 -0.545386 14 O -0.587716 -0.554735 15 O -0.572370 -0.572005 16 O -0.545478 -0.494935 17 O -0.535338 -0.463279 18 O -0.526534 -0.505373 19 O -0.515152 -0.451733 20 O -0.487802 -0.437018 21 O -0.474613 -0.430484 22 O -0.468027 -0.415072 23 O -0.450897 -0.407632 24 O -0.445698 -0.378299 25 O -0.409663 -0.292041 26 O -0.396681 -0.290056 27 O -0.359025 -0.392931 28 O -0.348019 -0.387030 29 O -0.328886 -0.272206 30 V 0.004048 -0.286037 31 V 0.005494 -0.279957 32 V 0.010274 -0.112223 33 V 0.026762 -0.144403 34 V 0.049456 -0.127058 35 V 0.090075 -0.244023 36 V 0.111613 -0.130448 37 V 0.123298 -0.211524 38 V 0.137210 -0.203391 39 V 0.161661 -0.226133 40 V 0.170545 -0.208484 41 V 0.174431 -0.172432 42 V 0.178254 -0.222992 43 V 0.180081 -0.226435 44 V 0.185543 -0.201710 45 V 0.192967 -0.249410 46 V 0.200422 -0.249339 47 V 0.202214 -0.237121 48 V 0.206769 -0.196524 49 V 0.209258 -0.238022 50 V 0.210868 -0.180507 51 V 0.216951 -0.144604 52 V 0.220318 -0.229991 53 V 0.222539 -0.228567 54 V 0.226299 -0.190815 55 V 0.228756 -0.122970 56 V 0.233995 -0.106275 57 V 0.266767 -0.032232 Total kinetic energy from orbitals=-3.440781253558D+01 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RPM6|ZDO|C8H8O2S1|JX3515|13-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-5.1102644738,-1.5509745326,0.11 62967517|C,-3.7192100674,-1.5834039489,0.045544747|C,-2.9732165805,-0. 3917829385,-0.0477436133|C,-3.648635106,0.8397082998,-0.0688885538|C,- 5.0531361781,0.8613952924,0.0011990341|C,-5.7817697304,-0.3226548359,0 .0952048007|H,-5.6748911592,-2.4793269949,0.1858949524|H,-3.2027423204 ,-2.5418534862,0.0597088955|H,-5.5795298991,1.8154331251,-0.0202533238 |H,-6.8682807462,-0.2933896598,0.1495225252|S,-0.6679961589,0.95011225 28,-0.8308764355|O,-1.544948849,2.1307364789,-0.0038721316|O,-1.015229 5657,0.9795977334,-2.2527910146|C,-2.9578506487,2.1705625598,-0.201049 5217|H,-3.1497686985,2.6112255182,-1.2037383465|H,-3.2842916852,2.8853 168161,0.5844374014|C,-1.4875643767,-0.5019439001,-0.0939280625|H,-1.0 90386189,-0.6211326311,0.9352287055|H,-1.1744933172,-1.4062186586,-0.6 527479699||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=4.873 e-009|RMSF=7.778e-006|Dipole=-0.1161635,-0.5304133,1.1227461|PG=C01 [X (C8H8O2S1)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 13 12:34:30 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.1102644738,-1.5509745326,0.1162967517 C,0,-3.7192100674,-1.5834039489,0.045544747 C,0,-2.9732165805,-0.3917829385,-0.0477436133 C,0,-3.648635106,0.8397082998,-0.0688885538 C,0,-5.0531361781,0.8613952924,0.0011990341 C,0,-5.7817697304,-0.3226548359,0.0952048007 H,0,-5.6748911592,-2.4793269949,0.1858949524 H,0,-3.2027423204,-2.5418534862,0.0597088955 H,0,-5.5795298991,1.8154331251,-0.0202533238 H,0,-6.8682807462,-0.2933896598,0.1495225252 S,0,-0.6679961589,0.9501122528,-0.8308764355 O,0,-1.544948849,2.1307364789,-0.0038721316 O,0,-1.0152295657,0.9795977334,-2.2527910146 C,0,-2.9578506487,2.1705625598,-0.2010495217 H,0,-3.1497686985,2.6112255182,-1.2037383465 H,0,-3.2842916852,2.8853168161,0.5844374014 C,0,-1.4875643767,-0.5019439001,-0.0939280625 H,0,-1.090386189,-0.6211326311,0.9352287055 H,0,-1.1744933172,-1.4062186586,-0.6527479699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6873 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.464 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.823 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.4271 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.111 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1096 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1082 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9033 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0772 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0194 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.818 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5655 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6163 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2008 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 117.8593 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 122.9296 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5339 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 123.764 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 116.6814 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8268 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6608 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5124 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7169 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1125 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1703 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 109.797 calculate D2E/DX2 analytically ! ! A20 A(12,11,17) 97.2121 calculate D2E/DX2 analytically ! ! A21 A(13,11,17) 107.5805 calculate D2E/DX2 analytically ! ! A22 A(11,12,14) 117.7987 calculate D2E/DX2 analytically ! ! A23 A(4,14,12) 114.6786 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 110.5087 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 111.831 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 107.8497 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 102.1901 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3817 calculate D2E/DX2 analytically ! ! A29 A(3,17,11) 113.6898 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.6338 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 110.9496 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 107.4332 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 108.6093 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 106.1977 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0126 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.838 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8653 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0398 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1053 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9535 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7726 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0756 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0073 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 178.8755 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8327 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -1.2991 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0937 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.3837 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -178.9016 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 2.8084 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,11) 158.0113 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -81.7314 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 35.2511 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,11) -23.1658 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 97.0915 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -145.926 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1888 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.6843 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 178.5978 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -1.2753 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,12) -13.4713 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 108.6719 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -129.2188 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,12) 168.1939 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -69.6629 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 52.4464 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1944 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9574 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6789 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1693 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,14) 50.6688 calculate D2E/DX2 analytically ! ! D38 D(17,11,12,14) -60.9932 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,3) 45.6188 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,18) -75.8725 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,19) 169.6555 calculate D2E/DX2 analytically ! ! D42 D(13,11,17,3) -67.8477 calculate D2E/DX2 analytically ! ! D43 D(13,11,17,18) 170.661 calculate D2E/DX2 analytically ! ! D44 D(13,11,17,19) 56.1891 calculate D2E/DX2 analytically ! ! D45 D(11,12,14,4) 48.5753 calculate D2E/DX2 analytically ! ! D46 D(11,12,14,15) -74.9999 calculate D2E/DX2 analytically ! ! D47 D(11,12,14,16) 169.7703 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 -5.110264 -1.550975 0.116297 2 6 0 -3.719210 -1.583404 0.045545 3 6 0 -2.973217 -0.391783 -0.047744 4 6 0 -3.648635 0.839708 -0.068889 5 6 0 -5.053136 0.861395 0.001199 6 6 0 -5.781770 -0.322655 0.095205 7 1 0 -5.674891 -2.479327 0.185895 8 1 0 -3.202742 -2.541853 0.059709 9 1 0 -5.579530 1.815433 -0.020253 10 1 0 -6.868281 -0.293390 0.149523 11 16 0 -0.667996 0.950112 -0.830876 12 8 0 -1.544949 2.130736 -0.003872 13 8 0 -1.015230 0.979598 -2.252791 14 6 0 -2.957851 2.170563 -0.201050 15 1 0 -3.149769 2.611226 -1.203738 16 1 0 -3.284292 2.885317 0.584437 17 6 0 -1.487564 -0.501944 -0.093928 18 1 0 -1.090386 -0.621133 0.935229 19 1 0 -1.174493 -1.406219 -0.652748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393230 0.000000 3 C 2.436721 1.408960 0.000000 4 C 2.808206 2.426839 1.404709 0.000000 5 C 2.415790 2.785385 2.428769 1.406416 0.000000 6 C 1.400048 2.417872 2.813038 2.434806 1.393456 7 H 1.088800 2.155705 3.422203 3.897002 3.403104 8 H 2.150275 1.088837 2.164955 3.413256 3.874207 9 H 3.401699 3.875205 3.415469 2.163968 1.089834 10 H 2.161769 3.404643 3.901297 3.420195 2.156450 11 S 5.185202 4.061616 2.779932 3.078477 4.464266 12 O 5.126491 4.304032 2.899134 2.469104 3.730768 13 O 5.365229 4.377538 3.252173 3.424007 4.625920 14 C 4.310851 3.838325 2.566974 1.505265 2.478920 15 H 4.786433 4.413603 3.222663 2.162181 2.852470 16 H 4.820167 4.522060 3.351985 2.178094 2.750497 17 C 3.777382 2.483798 1.490447 2.543793 3.818513 18 H 4.206504 2.937383 2.136325 3.112386 4.332861 19 H 4.012814 2.644729 2.151863 3.392117 4.540219 6 7 8 9 10 6 C 0.000000 7 H 2.161222 0.000000 8 H 3.402570 2.476157 0.000000 9 H 2.150733 4.300762 4.964016 0.000000 10 H 1.088261 2.490748 4.301143 2.477264 0.000000 11 S 5.350537 6.153363 4.405894 5.052628 6.399297 12 O 4.896897 6.192344 4.958369 4.046916 5.851306 13 O 5.470727 6.294743 4.746945 5.149338 6.453667 14 C 3.778679 5.399399 4.725974 2.651793 4.635237 15 H 4.149980 5.849876 5.305971 2.817386 4.908710 16 H 4.094854 5.886697 5.453088 2.603540 4.810229 17 C 4.302106 4.639186 2.669583 4.703174 5.390257 18 H 4.775333 5.003206 2.986261 5.196365 5.840275 19 H 4.791716 4.701964 2.431266 5.493945 5.856726 11 12 13 14 15 11 S 0.000000 12 O 1.687263 0.000000 13 O 1.463995 2.581348 0.000000 14 C 2.670134 1.427150 3.066238 0.000000 15 H 3.009571 2.060581 2.884264 1.111936 0.000000 16 H 3.548680 1.985148 4.102472 1.111048 1.814055 17 C 1.822979 2.634845 2.660593 3.052132 3.699517 18 H 2.401323 2.943012 3.568117 3.545718 4.389120 19 H 2.416726 3.615014 2.877086 4.022158 4.510561 16 17 18 19 16 H 0.000000 17 C 3.893834 0.000000 18 H 4.151080 1.109559 0.000000 19 H 4.939550 1.108154 1.773444 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958175 -0.860400 0.128965 2 6 0 1.719019 -1.443685 -0.126697 3 6 0 0.559164 -0.652389 -0.243981 4 6 0 0.662783 0.741081 -0.100064 5 6 0 1.918028 1.319781 0.159689 6 6 0 3.059595 0.528624 0.272003 7 1 0 3.846376 -1.483613 0.219458 8 1 0 1.646033 -2.524728 -0.234325 9 1 0 1.999955 2.400198 0.276846 10 1 0 4.025677 0.987752 0.472500 11 16 0 -2.201801 -0.385664 -0.059719 12 8 0 -1.707604 1.098738 -0.691522 13 8 0 -2.225501 -0.318985 1.402565 14 6 0 -0.512378 1.679083 -0.170569 15 1 0 -0.743821 2.089971 0.836410 16 1 0 -0.330695 2.516581 -0.877686 17 6 0 -0.727474 -1.342538 -0.543459 18 1 0 -0.800858 -1.537998 -1.633197 19 1 0 -0.770497 -2.332918 -0.048179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489544 0.7368979 0.6155651 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.590140013743 -1.625920457350 0.243707592558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.248476017634 -2.728169475344 -0.239422480848 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 1.056667208132 -1.232836078598 -0.461056611271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.252479059991 1.400440928773 -0.189094236101 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.624548470939 2.494025364490 0.301769284674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.781796452277 0.998954264177 0.514011515933 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 7.268597861872 -2.803622025021 0.414715981956 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 3.110551046558 -4.771044890896 -0.442810055019 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.779367396343 4.535717784274 0.523163129675 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 H10 Shell 10 S 6 bf 28 - 28 7.607427715157 1.866580883515 0.892895753915 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 S11 Shell 11 SPD 6 bf 29 - 37 -4.160799956593 -0.728798725369 -0.112851739152 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 O12 Shell 12 SP 6 bf 38 - 41 -3.226903753453 2.076314788017 -1.306787420804 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 O13 Shell 13 SP 6 bf 42 - 45 -4.205587622472 -0.602794390539 2.650464063642 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 C14 Shell 14 SP 6 bf 46 - 49 -0.968254533213 3.173007125781 -0.322328532453 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 H15 Shell 15 S 6 bf 50 - 50 -1.405618726084 3.949473610584 1.580585404318 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 51 - 51 -0.624923209510 4.755649311304 -1.658586951814 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 C17 Shell 17 SP 6 bf 52 - 55 -1.374726493915 -2.537029397126 -1.026987980458 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 H18 Shell 18 S 6 bf 56 - 56 -1.513401482550 -2.906395355441 -3.086295589840 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.456027462407 -4.408576541056 -0.091044301672 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1211336737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3 Comp Lab\E3\E3 pro-endo opt-frq-MO 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) = -0.780082660215E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78519 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06583 -1.00318 -0.98080 1 1 C 1S 0.02549 0.32916 -0.16874 -0.08302 0.39493 2 1PX -0.01644 -0.10608 0.03764 -0.05667 -0.02487 3 1PY 0.00578 0.07174 -0.02725 -0.10690 0.01214 4 1PZ -0.00192 -0.01120 0.00360 -0.01928 -0.00332 5 2 C 1S 0.05636 0.33989 -0.14656 0.22392 0.23069 6 1PX -0.02783 0.00079 -0.02545 -0.14496 0.14620 7 1PY 0.02135 0.12818 -0.03650 -0.00814 0.01163 8 1PZ -0.00120 0.01065 -0.00838 -0.02597 0.02452 9 3 C 1S 0.15949 0.36004 -0.04328 0.37762 -0.14113 10 1PX -0.05298 0.10717 -0.06751 -0.08011 0.09555 11 1PY 0.01737 0.05706 0.05008 -0.14386 -0.13099 12 1PZ 0.00121 0.01813 -0.01157 -0.03329 0.00314 13 4 C 1S 0.13477 0.37698 0.08386 -0.08702 -0.40043 14 1PX -0.04686 0.08873 -0.12517 -0.08310 0.03697 15 1PY -0.02768 -0.06023 0.06366 -0.18458 -0.07268 16 1PZ -0.00420 0.00773 -0.01762 -0.03347 -0.00507 17 5 C 1S 0.04278 0.35052 -0.06848 -0.31489 -0.17518 18 1PX -0.02222 -0.02263 -0.05804 -0.03077 0.18248 19 1PY -0.01752 -0.12443 0.04707 0.02036 -0.03978 20 1PZ -0.00426 -0.01578 -0.00582 -0.00342 0.02523 21 6 C 1S 0.02332 0.33003 -0.15137 -0.27946 0.21812 22 1PX -0.01519 -0.11705 0.02939 0.05483 0.04726 23 1PY -0.00478 -0.05079 0.03494 -0.03732 -0.14178 24 1PZ -0.00272 -0.02392 0.00789 0.00546 -0.00560 25 7 H 1S 0.00508 0.09404 -0.05571 -0.03072 0.16652 26 8 H 1S 0.01986 0.09967 -0.04914 0.11596 0.09273 27 9 H 1S 0.01292 0.10546 -0.00932 -0.13637 -0.09346 28 10 H 1S 0.00438 0.09410 -0.04933 -0.11149 0.08983 29 11 S 1S 0.57490 -0.13887 -0.09918 0.05084 0.06384 30 1PX 0.13580 0.02084 0.06354 0.10847 -0.00645 31 1PY 0.07370 -0.00676 0.12812 -0.07537 0.11863 32 1PZ 0.20566 -0.10461 -0.20835 -0.14422 -0.06387 33 1D 0 0.05184 -0.02763 -0.05178 -0.03489 -0.00943 34 1D+1 -0.01472 0.00183 -0.00187 -0.00671 -0.00253 35 1D-1 -0.00299 0.00013 -0.01004 -0.00016 -0.01585 36 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 37 1D-2 0.00050 0.00047 0.01510 -0.01483 0.01173 38 12 O 1S 0.31775 0.03104 0.63197 -0.07077 0.41982 39 1PX 0.04864 0.05270 0.17325 -0.04222 -0.06534 40 1PY -0.10246 0.02505 0.02511 -0.06974 -0.07063 41 1PZ 0.11087 -0.00210 0.09457 -0.03233 0.02646 42 13 O 1S 0.47688 -0.21005 -0.35819 -0.24800 -0.06461 43 1PX 0.03156 0.00181 0.00812 0.01972 -0.00555 44 1PY -0.00259 0.00493 0.03220 -0.01376 0.02038 45 1PZ -0.27573 0.09663 0.13308 0.05797 0.00459 46 14 C 1S 0.15980 0.14892 0.36707 -0.17335 -0.25620 47 1PX -0.05355 0.05720 -0.13873 -0.00994 -0.20521 48 1PY -0.07905 -0.04147 -0.08325 -0.02404 -0.00147 49 1PZ -0.00716 -0.00313 -0.06326 -0.00163 -0.04563 50 15 H 1S 0.06371 0.05321 0.13146 -0.08095 -0.11105 51 16 H 1S 0.04353 0.05950 0.13820 -0.08629 -0.11715 52 17 C 1S 0.22073 0.08678 -0.01502 0.45339 -0.10454 53 1PX -0.04335 0.08733 0.00320 0.09114 -0.03330 54 1PY 0.07359 0.02219 0.02648 0.01805 -0.02466 55 1PZ 0.04482 -0.00091 -0.02278 0.00234 -0.01044 56 18 H 1S 0.07417 0.03834 0.00241 0.19830 -0.03805 57 19 H 1S 0.08059 0.03205 -0.02512 0.19624 -0.03723 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78519 -0.70603 1 1 C 1S 0.15431 0.27742 0.24153 -0.07830 0.20995 2 1PX -0.10784 0.12866 0.00822 -0.17045 0.08505 3 1PY -0.17452 0.04811 -0.11562 -0.22938 -0.11942 4 1PZ -0.03352 0.02523 -0.00829 -0.04831 -0.00195 5 2 C 1S 0.35177 -0.09065 -0.01126 0.33027 -0.15384 6 1PX 0.04405 0.14606 0.23188 0.05521 0.21927 7 1PY 0.00383 -0.06534 0.01937 -0.17903 -0.00432 8 1PZ 0.00778 0.01798 0.04310 -0.00649 0.02356 9 3 C 1S 0.09515 -0.20258 -0.15165 -0.24697 -0.13560 10 1PX 0.15672 -0.17950 0.01726 0.10858 -0.12449 11 1PY -0.02401 -0.10239 0.20920 -0.26025 0.11078 12 1PZ 0.02597 -0.03981 0.03571 -0.00274 -0.04647 13 4 C 1S 0.03934 -0.16141 0.23352 -0.15096 0.17306 14 1PX -0.12422 -0.18605 -0.04465 0.16049 0.14674 15 1PY -0.01198 0.16725 0.06161 0.30385 0.07640 16 1PZ -0.02025 -0.01268 0.01568 0.05685 -0.00957 17 5 C 1S -0.30934 -0.14307 -0.11102 0.32577 0.10961 18 1PX -0.13417 0.09448 -0.22509 -0.03830 -0.24276 19 1PY 0.01748 0.04457 -0.01650 0.17713 0.00786 20 1PZ -0.01978 0.02019 -0.03304 0.01073 -0.05328 21 6 C 1S -0.30396 0.20405 -0.19986 -0.18962 -0.19939 22 1PX 0.04544 0.12795 0.01364 -0.14638 -0.07445 23 1PY -0.14227 -0.12135 -0.18579 0.18245 -0.14808 24 1PZ -0.00549 0.00977 -0.01320 -0.00670 -0.03107 25 7 H 1S 0.07444 0.17056 0.15002 -0.04170 0.18230 26 8 H 1S 0.15435 -0.00735 -0.02926 0.25345 -0.07628 27 9 H 1S -0.13636 -0.03094 -0.07229 0.25042 0.03926 28 10 H 1S -0.14866 0.12897 -0.12954 -0.11683 -0.17516 29 11 S 1S -0.23111 0.01715 0.36663 0.12663 -0.26996 30 1PX -0.10940 0.07922 0.05873 -0.00421 0.01585 31 1PY 0.01000 -0.18427 0.05597 -0.02313 -0.07835 32 1PZ 0.17814 -0.00184 -0.13372 -0.03991 -0.01466 33 1D 0 0.03624 -0.00859 -0.02633 -0.00560 0.00675 34 1D+1 0.01156 -0.00262 -0.00680 -0.00200 -0.00784 35 1D-1 0.01084 0.02524 -0.01419 -0.00083 -0.00018 36 1D+2 0.00790 0.02106 -0.01238 -0.00873 0.00271 37 1D-2 0.01016 -0.02358 0.00515 -0.00659 -0.01474 38 12 O 1S -0.05571 -0.26158 -0.17267 0.02038 0.22708 39 1PX 0.13414 0.17680 -0.12974 -0.05777 -0.00494 40 1PY 0.18881 0.14538 -0.27959 -0.01306 0.07408 41 1PZ 0.02185 0.01939 0.03754 0.00462 -0.16489 42 13 O 1S 0.29070 -0.06047 -0.34088 -0.09747 0.30244 43 1PX -0.02054 0.02327 0.01836 -0.00438 -0.00858 44 1PY 0.00571 -0.03953 0.01440 -0.01008 -0.03456 45 1PZ -0.00464 0.00241 -0.09484 -0.03718 0.17965 46 14 C 1S 0.26725 0.36154 0.00286 0.05393 -0.19463 47 1PX -0.02466 0.00763 0.20669 0.02035 0.03697 48 1PY 0.02920 0.09682 -0.06651 0.12559 -0.10096 49 1PZ -0.01278 0.00909 0.09356 0.02364 -0.12237 50 15 H 1S 0.11734 0.17854 0.01148 0.06186 -0.18264 51 16 H 1S 0.12795 0.19477 -0.03869 0.07555 -0.08692 52 17 C 1S -0.26761 0.31442 -0.13766 0.06767 0.23352 53 1PX 0.10361 -0.08410 -0.19903 -0.10282 -0.03271 54 1PY -0.01932 -0.06457 0.11163 -0.13225 -0.14138 55 1PZ 0.02040 -0.02009 0.01178 -0.01813 -0.11077 56 18 H 1S -0.13193 0.16041 -0.07206 0.05886 0.19161 57 19 H 1S -0.10371 0.16863 -0.11287 0.09995 0.15513 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03274 -0.00296 0.07355 0.14180 -0.09295 2 1PX -0.24332 0.02481 -0.11994 0.30291 0.07665 3 1PY 0.12541 -0.26024 -0.12041 -0.07686 0.06914 4 1PZ -0.02824 -0.02174 0.00215 0.06592 0.08578 5 2 C 1S -0.03038 0.06281 -0.06195 -0.15460 0.05206 6 1PX 0.06115 0.15241 0.19282 -0.13824 -0.11588 7 1PY 0.23949 -0.17706 0.07131 0.09994 -0.23134 8 1PZ 0.03568 0.01023 0.08625 0.03131 0.07372 9 3 C 1S -0.07658 0.01903 0.00027 0.19551 -0.12546 10 1PX 0.18174 -0.12667 -0.15672 -0.07471 0.06236 11 1PY 0.09916 0.17464 0.06683 -0.10945 -0.01088 12 1PZ 0.04983 0.00049 0.07450 0.06762 0.22034 13 4 C 1S -0.06728 0.03189 -0.10488 -0.08045 0.18442 14 1PX 0.19623 -0.14085 -0.04794 0.17803 0.02005 15 1PY -0.12921 -0.14327 -0.14380 -0.05289 0.08505 16 1PZ -0.01039 -0.09711 0.15902 0.07091 0.18045 17 5 C 1S -0.01014 0.07905 0.10498 0.12617 -0.06164 18 1PX 0.00889 0.17093 0.15495 -0.14195 -0.17806 19 1PY -0.24564 0.15307 0.00183 0.21853 -0.17672 20 1PZ -0.03408 0.01508 0.11383 0.02157 0.04552 21 6 C 1S -0.05377 -0.01534 -0.08199 -0.14443 0.08691 22 1PX -0.27350 0.05004 -0.25887 0.05867 0.13656 23 1PY -0.09290 0.24803 0.06138 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0.00000 0.00000 36 37 38 39 40 36 1D+2 0.02249 37 1D-2 0.00000 0.03927 38 12 O 1S 0.00000 0.00000 1.86812 39 1PX 0.00000 0.00000 0.00000 1.47879 40 1PY 0.00000 0.00000 0.00000 0.00000 1.52044 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.70490 42 13 O 1S 0.00000 1.88525 43 1PX 0.00000 0.00000 1.77373 44 1PY 0.00000 0.00000 0.00000 1.70569 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.32695 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.09747 47 1PX 0.00000 0.82941 48 1PY 0.00000 0.00000 0.99124 49 1PZ 0.00000 0.00000 0.00000 1.10130 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85289 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84478 52 17 C 1S 0.00000 1.13370 53 1PX 0.00000 0.00000 1.11263 54 1PY 0.00000 0.00000 0.00000 1.16920 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.19146 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.80517 57 19 H 1S 0.00000 0.80711 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02900 3 1PY 1.00156 4 1PZ 0.98388 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03693 9 3 C 1S 1.07825 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98098 16 1PZ 1.03072 17 5 C 1S 1.10518 18 1PX 0.97015 19 1PY 1.06470 20 1PZ 1.00210 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.85440 26 8 H 1S 0.84793 27 9 H 1S 0.85236 28 10 H 1S 0.85082 29 11 S 1S 1.83090 30 1PX 1.04354 31 1PY 0.76786 32 1PZ 0.78738 33 1D 0 0.08238 34 1D+1 0.10892 35 1D-1 0.10133 36 1D+2 0.02249 37 1D-2 0.03927 38 12 O 1S 1.86812 39 1PX 1.47879 40 1PY 1.52044 41 1PZ 1.70490 42 13 O 1S 1.88525 43 1PX 1.77373 44 1PY 1.70569 45 1PZ 1.32695 46 14 C 1S 1.09747 47 1PX 0.82941 48 1PY 0.99124 49 1PZ 1.10130 50 15 H 1S 0.85289 51 16 H 1S 0.84478 52 17 C 1S 1.13370 53 1PX 1.11263 54 1PY 1.16920 55 1PZ 1.19146 56 18 H 1S 0.80517 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119037 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201225 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092871 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142126 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158023 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847929 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852361 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850817 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.784073 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572236 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.691614 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019423 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852888 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844779 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.606979 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805170 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.807110 Mulliken charges: 1 1 C -0.119037 2 C -0.201225 3 C 0.103061 4 C -0.092871 5 C -0.142126 6 C -0.158023 7 H 0.145599 8 H 0.152071 9 H 0.147639 10 H 0.149183 11 S 1.215927 12 O -0.572236 13 O -0.691614 14 C -0.019423 15 H 0.147112 16 H 0.155221 17 C -0.606979 18 H 0.194830 19 H 0.192890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049153 3 C 0.103061 4 C -0.092871 5 C 0.005513 6 C -0.008841 11 S 1.215927 12 O -0.572236 13 O -0.691614 14 C 0.282910 17 C -0.219259 APT charges: 1 1 C -0.133472 2 C -0.242689 3 C 0.192389 4 C -0.109898 5 C -0.124364 6 C -0.241864 7 H 0.180705 8 H 0.178504 9 H 0.170477 10 H 0.188376 11 S 1.564381 12 O -0.781127 13 O -0.775229 14 C 0.083916 15 H 0.113383 16 H 0.131723 17 C -0.813850 18 H 0.200782 19 H 0.217867 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047233 2 C -0.064185 3 C 0.192389 4 C -0.109898 5 C 0.046113 6 C -0.053488 11 S 1.564381 12 O -0.781127 13 O -0.775229 14 C 0.329022 17 C -0.395201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4440 Y= -0.9236 Z= -2.6665 Tot= 3.1699 N-N= 3.431211336737D+02 E-N=-6.145728293942D+02 KE=-3.440781253543D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164597 -0.938723 2 O -1.103582 -1.089003 3 O -1.065835 -0.917321 4 O -1.003182 -0.996260 5 O -0.980802 -0.942773 6 O -0.920409 -0.884442 7 O -0.861085 -0.837751 8 O -0.810165 -0.726930 9 O -0.785186 -0.775389 10 O -0.706027 -0.673634 11 O -0.649443 -0.581837 12 O -0.616406 -0.549628 13 O -0.590204 -0.545386 14 O -0.587716 -0.554735 15 O -0.572370 -0.572005 16 O -0.545478 -0.494935 17 O -0.535338 -0.463279 18 O -0.526534 -0.505373 19 O -0.515152 -0.451733 20 O -0.487802 -0.437018 21 O -0.474613 -0.430484 22 O -0.468027 -0.415072 23 O -0.450897 -0.407632 24 O -0.445698 -0.378299 25 O -0.409663 -0.292041 26 O -0.396681 -0.290056 27 O -0.359025 -0.392931 28 O -0.348019 -0.387030 29 O -0.328886 -0.272206 30 V 0.004048 -0.286037 31 V 0.005494 -0.279957 32 V 0.010274 -0.112223 33 V 0.026762 -0.144403 34 V 0.049456 -0.127058 35 V 0.090075 -0.244023 36 V 0.111613 -0.130448 37 V 0.123298 -0.211524 38 V 0.137210 -0.203391 39 V 0.161661 -0.226133 40 V 0.170545 -0.208484 41 V 0.174431 -0.172432 42 V 0.178254 -0.222992 43 V 0.180081 -0.226435 44 V 0.185543 -0.201710 45 V 0.192967 -0.249410 46 V 0.200422 -0.249339 47 V 0.202214 -0.237121 48 V 0.206769 -0.196524 49 V 0.209258 -0.238022 50 V 0.210868 -0.180507 51 V 0.216951 -0.144604 52 V 0.220318 -0.229991 53 V 0.222539 -0.228567 54 V 0.226299 -0.190815 55 V 0.228756 -0.122970 56 V 0.233995 -0.106275 57 V 0.266767 -0.032232 Total kinetic energy from orbitals=-3.440781253543D+01 Exact polarizability: 119.850 -0.596 102.527 1.166 0.676 50.085 Approx polarizability: 87.927 0.839 93.852 2.984 0.608 44.286 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 --- -1.4781 -0.5767 -0.1200 0.1532 0.8853 1.2739 Low frequencies --- 27.8728 97.2506 141.3397 Diagonal vibrational polarizability: 185.0905660 48.9371548 59.0504619 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 -- 27.8727 97.2506 141.3397 Red. masses -- 4.1164 5.3628 2.9708 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7025 9.0798 11.3941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 8 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 9 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 10 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 11 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 12 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 13 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 14 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 15 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 16 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 17 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.4606 254.8575 294.4069 Red. masses -- 3.1017 3.3817 7.3325 Frc consts -- 0.0929 0.1294 0.3745 IR Inten -- 5.3585 3.3135 19.5896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 8 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 9 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 10 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 11 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 12 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 13 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 14 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 15 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 16 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 17 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 338.9692 393.0105 410.1123 Red. masses -- 5.8868 9.0067 2.4852 Frc consts -- 0.3985 0.8196 0.2463 IR Inten -- 20.3633 26.2912 12.1318 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 2 6 0.15 -0.05 0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 3 6 0.03 -0.22 -0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 4 6 -0.01 -0.21 -0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 5 6 -0.11 -0.02 -0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 6 6 -0.02 0.14 0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 7 1 0.16 0.24 0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 8 1 0.32 -0.06 0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 9 1 -0.28 -0.01 -0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 10 1 -0.08 0.26 0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 11 16 -0.07 0.19 0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 12 8 0.10 0.02 -0.16 0.25 0.01 0.01 0.02 0.00 0.00 13 8 -0.02 -0.16 0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 14 6 0.07 -0.13 0.01 0.09 0.17 0.05 0.01 0.03 0.00 15 1 0.04 -0.26 0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 16 1 0.20 -0.02 0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 17 6 -0.10 0.00 -0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 18 1 -0.18 0.19 -0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 19 1 -0.26 -0.04 -0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0454 454.7933 568.7212 Red. masses -- 6.2488 2.7011 6.2541 Frc consts -- 0.7032 0.3292 1.1918 IR Inten -- 21.7253 1.4317 1.5837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.13 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 8 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 9 1 -0.05 0.07 0.12 0.00 -0.06 0.23 0.06 -0.26 -0.17 10 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 11 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 12 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 13 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 14 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 15 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 16 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 17 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 18 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 19 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8802 639.2193 663.1932 Red. masses -- 6.2093 3.4188 5.8306 Frc consts -- 1.3787 0.8231 1.5109 IR Inten -- 36.0308 26.1720 68.2795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.12 0.01 -0.02 0.01 -0.08 0.02 0.00 0.06 2 6 -0.15 0.04 -0.05 -0.03 -0.01 0.08 -0.02 0.10 -0.06 3 6 -0.14 -0.03 0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 4 6 0.17 -0.06 0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 5 6 0.18 0.07 0.07 0.05 0.05 -0.07 -0.02 -0.07 0.05 6 6 0.19 0.10 0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 7 1 -0.28 -0.02 -0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 8 1 -0.02 0.05 -0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 9 1 0.07 0.08 0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 10 1 0.30 -0.09 -0.10 0.02 -0.06 0.20 0.04 0.04 -0.13 11 16 0.13 -0.02 0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 12 8 -0.21 0.17 -0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 13 8 -0.05 -0.02 0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 14 6 0.03 -0.24 -0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 15 1 0.03 -0.48 0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 16 1 0.13 -0.07 0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 17 6 -0.08 -0.08 -0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 18 1 -0.05 -0.06 -0.02 -0.11 -0.34 0.00 0.12 0.21 -0.04 19 1 -0.12 -0.12 -0.07 0.06 0.15 0.23 -0.17 -0.10 -0.20 16 17 18 A A A Frequencies -- 746.9262 792.7527 828.0899 Red. masses -- 4.9313 1.2671 4.6031 Frc consts -- 1.6209 0.4692 1.8598 IR Inten -- 22.7708 47.8093 13.0630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 8 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 9 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 11 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 12 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 13 8 -0.02 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 14 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 15 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 16 1 -0.11 0.15 0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 17 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 18 1 0.31 -0.39 -0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.22 -0.32 -0.15 -0.01 0.15 0.17 0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8461 873.4741 897.5036 Red. masses -- 1.9669 2.7191 1.4065 Frc consts -- 0.8469 1.2223 0.6675 IR Inten -- 41.3395 16.6120 10.1538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 0.10 -0.03 0.01 0.02 0.01 -0.06 2 6 -0.03 -0.01 0.02 0.06 -0.09 0.04 0.02 -0.01 -0.09 3 6 0.00 0.02 0.09 -0.02 -0.09 0.05 -0.01 -0.01 0.05 4 6 -0.04 -0.03 -0.02 0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 -0.05 0.06 0.15 -0.02 -0.02 -0.01 0.09 6 6 0.05 0.04 -0.04 -0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 -0.10 -0.01 0.11 0.16 0.07 0.05 -0.05 -0.02 0.43 8 1 0.00 0.02 -0.20 0.19 -0.07 -0.25 -0.06 -0.06 0.51 9 1 -0.15 -0.12 0.26 0.11 0.10 0.31 0.09 0.05 -0.53 10 1 -0.03 0.03 0.32 -0.03 -0.08 0.26 0.03 0.02 -0.18 11 16 -0.02 -0.01 0.01 0.04 -0.03 0.00 0.00 -0.01 0.00 12 8 0.03 0.00 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 13 8 -0.02 0.01 0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 14 6 0.02 -0.02 0.01 -0.06 0.11 0.00 0.01 0.03 -0.06 15 1 0.04 0.00 0.00 -0.12 0.08 -0.01 0.04 -0.19 0.05 16 1 0.05 -0.04 -0.01 -0.16 0.12 0.01 -0.11 0.19 0.12 17 6 0.10 0.10 -0.15 -0.22 0.03 -0.11 -0.02 0.02 -0.05 18 1 0.38 -0.47 -0.03 -0.22 -0.38 -0.02 0.12 -0.18 -0.02 19 1 0.02 0.33 0.40 -0.43 0.16 0.22 -0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8559 971.1668 984.4284 Red. masses -- 1.6088 1.7347 1.7161 Frc consts -- 0.8444 0.9640 0.9799 IR Inten -- 2.2896 8.7297 0.4709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 -0.02 -0.01 0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 -0.02 -0.02 0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.04 -0.01 0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 8 1 0.08 0.04 -0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 9 1 0.03 0.01 -0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 10 1 -0.09 -0.03 0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 13 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.04 0.03 -0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 15 1 0.05 -0.35 0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 16 1 -0.12 0.29 0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 17 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 0.10 0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 19 1 0.15 -0.04 -0.05 0.01 -0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1057.9991 1070.2265 1092.8558 Red. masses -- 2.3434 5.3074 1.7052 Frc consts -- 1.5455 3.5816 1.1999 IR Inten -- 94.9601 124.6474 40.0791 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 -0.08 0.04 0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 0.06 -0.07 -0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 0.05 0.05 0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 5 6 -0.07 0.01 -0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 0.01 -0.08 -0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 -0.12 -0.14 -0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 8 1 0.13 0.04 -0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 9 1 0.15 -0.01 -0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 10 1 -0.07 0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 11 16 0.00 -0.01 -0.09 -0.01 0.00 0.14 0.00 0.00 0.08 12 8 -0.01 0.00 0.00 0.05 0.05 0.02 0.00 0.00 0.00 13 8 -0.01 0.01 0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 14 6 0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 15 1 -0.03 -0.01 -0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 16 1 -0.06 0.01 -0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 17 6 0.00 -0.01 0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 18 1 0.66 0.12 -0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 19 1 -0.58 -0.05 -0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 28 29 30 A A A Frequencies -- 1114.5269 1151.4996 1155.4126 Red. masses -- 5.7789 1.2208 1.3537 Frc consts -- 4.2294 0.9537 1.0648 IR Inten -- 37.1530 4.8721 4.0896 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 0.05 0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 -0.10 0.10 0.04 -0.01 0.06 -0.03 -0.03 -0.01 0.01 5 6 0.01 0.00 -0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 0.09 0.05 0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.08 0.05 0.02 0.18 0.30 0.06 0.17 0.40 0.06 8 1 -0.24 -0.07 -0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 9 1 -0.07 0.01 0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 10 1 0.07 0.07 0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 11 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.28 0.18 0.09 0.01 0.00 0.05 0.01 0.01 -0.01 13 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 14 6 -0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 15 1 0.26 -0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 16 1 -0.61 -0.11 -0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 17 6 -0.09 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 18 1 0.05 -0.05 -0.01 0.04 -0.06 0.00 0.09 0.00 0.00 19 1 -0.03 -0.10 -0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.4941 1204.4211 1234.9862 Red. masses -- 1.3677 1.1579 1.1516 Frc consts -- 1.0890 0.9897 1.0348 IR Inten -- 22.1924 39.4090 44.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 2 6 -0.02 -0.06 -0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 -0.02 0.06 -0.01 0.01 4 6 0.02 0.06 0.03 0.02 -0.01 0.00 0.01 0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 0.01 0.00 -0.05 -0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 7 1 0.26 0.38 0.08 -0.06 -0.12 -0.02 0.14 0.21 0.04 8 1 -0.27 -0.03 -0.05 0.27 -0.04 0.02 -0.35 0.05 -0.05 9 1 0.26 -0.09 0.05 -0.05 0.01 -0.01 -0.28 0.01 -0.04 10 1 -0.24 0.48 0.01 -0.07 0.15 0.00 0.19 -0.39 0.00 11 16 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 12 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.07 -0.01 0.04 -0.01 0.01 0.00 0.02 0.01 0.01 15 1 0.42 0.00 0.11 0.02 -0.01 0.01 -0.04 -0.08 0.03 16 1 -0.29 -0.07 -0.13 -0.03 -0.01 -0.02 0.01 -0.05 -0.07 17 6 -0.03 -0.02 0.00 -0.07 0.07 0.04 0.04 0.04 0.02 18 1 0.02 -0.05 0.00 0.40 -0.48 0.08 -0.24 -0.42 0.12 19 1 -0.10 -0.04 -0.06 0.45 -0.22 -0.46 -0.27 -0.16 -0.39 34 35 36 A A A Frequencies -- 1242.7027 1245.3306 1275.8339 Red. masses -- 1.1660 1.2198 1.4360 Frc consts -- 1.0610 1.1146 1.3772 IR Inten -- 19.1447 4.0502 45.6492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 8 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 10 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 15 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 16 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 17 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1103 1304.2853 1347.7929 Red. masses -- 2.0781 1.3120 4.2184 Frc consts -- 2.0127 1.3150 4.5148 IR Inten -- 32.9991 16.4402 1.8399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 -0.01 2 6 -0.01 0.06 0.00 0.05 0.00 0.01 0.14 0.11 0.03 3 6 -0.06 -0.13 -0.02 0.04 -0.01 0.00 0.24 0.05 0.05 4 6 0.05 -0.16 -0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 5 6 0.03 0.05 0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 6 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 7 1 0.06 0.10 0.02 -0.17 -0.21 -0.05 -0.32 -0.17 -0.07 8 1 -0.60 0.10 -0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 9 1 0.65 -0.02 0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 10 1 -0.08 0.16 0.00 0.09 -0.18 0.00 -0.24 0.11 -0.03 11 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.14 0.07 -0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 15 1 0.06 -0.01 0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 16 1 0.09 0.04 0.02 -0.52 -0.05 -0.20 0.13 0.07 0.09 17 6 0.09 0.07 0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 18 1 -0.01 -0.10 0.04 0.12 0.02 -0.02 0.07 0.00 -0.04 19 1 0.09 -0.01 -0.09 0.18 0.00 0.04 0.13 -0.03 0.03 40 41 42 A A A Frequencies -- 1477.8355 1535.2897 1645.1444 Red. masses -- 4.6888 4.9084 10.4008 Frc consts -- 6.0334 6.8166 16.5854 IR Inten -- 18.5228 35.4869 0.9213 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.19 0.00 2 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 8 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 9 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 10 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 15 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 16 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 17 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 18 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 19 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 0.00 -0.04 43 44 45 A A A Frequencies -- 1647.7010 2647.9943 2663.5478 Red. masses -- 10.6677 1.0840 1.0861 Frc consts -- 17.0640 4.4783 4.5398 IR Inten -- 16.7748 51.2149 102.2670 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 15 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 16 1 -0.15 0.03 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 17 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 18 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 19 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 46 47 48 A A A Frequencies -- 2711.6566 2732.1313 2747.7620 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5290 4.6095 4.7578 IR Inten -- 65.6271 102.8058 26.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 8 1 0.00 0.00 0.00 0.01 0.11 0.01 0.02 0.35 0.04 9 1 0.00 -0.05 -0.01 0.00 -0.01 0.00 0.05 0.61 0.07 10 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 -0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.20 0.52 -0.01 0.01 0.02 0.00 0.01 0.02 16 1 0.15 0.62 -0.51 0.01 0.03 -0.02 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.03 -0.05 -0.11 -0.67 0.00 0.00 0.03 19 1 0.00 0.03 -0.02 -0.03 -0.64 0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4902 2757.7609 2767.2943 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2508 206.0108 130.6049 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 8 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 9 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 10 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 16 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.822952449.106232931.84445 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14895 0.73690 0.61557 Zero-point vibrational energy 355782.9 (Joules/Mol) 85.03416 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.10 139.92 203.36 324.39 366.68 (Kelvin) 423.59 487.70 565.45 590.06 628.81 654.35 818.26 883.24 919.69 954.19 1074.66 1140.59 1191.44 1229.93 1256.73 1291.31 1358.00 1397.29 1416.37 1522.22 1539.82 1572.37 1603.55 1656.75 1662.38 1672.57 1732.89 1776.87 1787.97 1791.75 1835.64 1844.67 1876.57 1939.17 2126.27 2208.94 2366.99 2370.67 3809.87 3832.25 3901.46 3930.92 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099705 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.897 Vibration 1 0.593 1.984 5.975 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137643D-45 -45.861246 -105.599420 Total V=0 0.294546D+17 16.469154 37.921628 Vib (Bot) 0.182905D-59 -59.737774 -137.551308 Vib (Bot) 1 0.742908D+01 0.870935 2.005402 Vib (Bot) 2 0.211140D+01 0.324572 0.747354 Vib (Bot) 3 0.143811D+01 0.157792 0.363329 Vib (Bot) 4 0.875303D+00 -0.057842 -0.133186 Vib (Bot) 5 0.764031D+00 -0.116889 -0.269147 Vib (Bot) 6 0.647985D+00 -0.188435 -0.433888 Vib (Bot) 7 0.548150D+00 -0.261101 -0.601207 Vib (Bot) 8 0.455824D+00 -0.341203 -0.785650 Vib (Bot) 9 0.431363D+00 -0.365157 -0.840805 Vib (Bot) 10 0.396474D+00 -0.401786 -0.925146 Vib (Bot) 11 0.375596D+00 -0.425279 -0.979241 Vib (Bot) 12 0.270958D+00 -0.567097 -1.305790 Vib (Bot) 13 0.239761D+00 -0.620222 -1.428114 Vib (V=0) 0.391404D+03 2.592625 5.969740 Vib (V=0) 1 0.794589D+01 0.900143 2.072655 Vib (V=0) 2 0.266980D+01 0.426479 0.982003 Vib (V=0) 3 0.202255D+01 0.305899 0.704359 Vib (V=0) 4 0.150804D+01 0.178414 0.410814 Vib (V=0) 5 0.141310D+01 0.150171 0.345782 Vib (V=0) 6 0.131846D+01 0.120068 0.276468 Vib (V=0) 7 0.124194D+01 0.094099 0.216671 Vib (V=0) 8 0.117659D+01 0.070625 0.162621 Vib (V=0) 9 0.116036D+01 0.064592 0.148730 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112536D+01 0.051291 0.118101 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023052 0.053080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879052D+06 5.944015 13.686599 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019571 0.000006233 -0.000000836 2 6 0.000023313 0.000008282 0.000000376 3 6 0.000003703 -0.000017867 -0.000002614 4 6 -0.000007993 0.000015975 -0.000002483 5 6 0.000014526 0.000013008 -0.000000063 6 6 -0.000005700 -0.000020055 0.000002659 7 1 0.000002657 -0.000001824 0.000000054 8 1 -0.000002407 -0.000000255 0.000000067 9 1 -0.000003109 -0.000000050 -0.000000752 10 1 -0.000000821 0.000003467 -0.000000487 11 16 0.000000673 -0.000006737 -0.000003369 12 8 -0.000003916 -0.000002286 0.000002137 13 8 0.000002128 -0.000000946 0.000001105 14 6 0.000006204 -0.000018916 -0.000006368 15 1 -0.000002087 0.000000813 0.000007160 16 1 -0.000004750 0.000010222 0.000003311 17 6 -0.000005969 0.000006054 -0.000005381 18 1 0.000004006 0.000001093 0.000005834 19 1 -0.000000887 0.000003790 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023313 RMS 0.000007779 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015475 RMS 0.000003587 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02664 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05349 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16696 0.19258 0.20706 0.24244 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26496 0.27452 Eigenvalues --- 0.28064 0.28149 0.35813 0.37864 0.40882 Eigenvalues --- 0.48203 0.49712 0.52464 0.53120 0.54004 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 77.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018144 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00002 0.00000 0.00007 0.00007 2.63290 R2 2.64571 0.00000 0.00000 -0.00006 -0.00006 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66255 -0.00001 0.00000 -0.00007 -0.00007 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65452 0.00001 0.00000 0.00007 0.00007 2.65458 R7 2.81654 0.00000 0.00000 -0.00002 -0.00002 2.81652 R8 2.65774 0.00000 0.00000 -0.00005 -0.00005 2.65769 R9 2.84454 -0.00001 0.00000 -0.00003 -0.00003 2.84451 R10 2.63325 0.00001 0.00000 0.00007 0.00007 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 3.18846 0.00000 0.00000 0.00002 0.00002 3.18848 R14 2.76655 0.00000 0.00000 -0.00001 -0.00001 2.76654 R15 3.44493 -0.00001 0.00000 -0.00003 -0.00003 3.44490 R16 2.69692 0.00000 0.00000 -0.00002 -0.00002 2.69690 R17 2.10125 -0.00001 0.00000 -0.00002 -0.00002 2.10124 R18 2.09958 0.00001 0.00000 0.00005 0.00005 2.09963 R19 2.09676 0.00001 0.00000 0.00003 0.00003 2.09679 R20 2.09411 0.00000 0.00000 -0.00001 -0.00001 2.09409 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09574 0.00000 0.00000 -0.00005 -0.00005 2.09569 A3 2.09473 0.00000 0.00000 0.00006 0.00006 2.09479 A4 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08681 0.00000 0.00000 -0.00005 -0.00005 2.08676 A6 2.08770 0.00000 0.00000 0.00004 0.00004 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05703 0.00000 0.00000 0.00004 0.00004 2.05707 A9 2.14553 0.00000 0.00000 -0.00004 -0.00004 2.14548 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16009 0.00000 0.00000 -0.00003 -0.00003 2.16006 A12 2.03648 0.00000 0.00000 0.00003 0.00003 2.03651 A13 2.10882 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08847 0.00000 0.00000 0.00005 0.00005 2.08852 A15 2.08588 0.00000 0.00000 -0.00005 -0.00005 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09636 0.00000 0.00000 0.00006 0.00006 2.09642 A18 2.09737 0.00000 0.00000 -0.00006 -0.00006 2.09731 A19 1.91632 0.00000 0.00000 0.00007 0.00007 1.91639 A20 1.69667 -0.00001 0.00000 -0.00008 -0.00008 1.69659 A21 1.87763 0.00000 0.00000 0.00004 0.00004 1.87767 A22 2.05598 0.00000 0.00000 0.00005 0.00005 2.05603 A23 2.00152 0.00000 0.00000 0.00006 0.00006 2.00157 A24 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A25 1.95182 0.00000 0.00000 0.00001 0.00001 1.95183 A26 1.88233 0.00000 0.00000 0.00000 0.00000 1.88234 A27 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A28 1.90907 0.00000 0.00000 -0.00010 -0.00010 1.90897 A29 1.98426 0.00000 0.00000 -0.00001 -0.00001 1.98425 A30 1.91347 0.00000 0.00000 0.00001 0.00001 1.91348 A31 1.93644 0.00000 0.00000 0.00001 0.00001 1.93645 A32 1.87506 0.00000 0.00000 -0.00003 -0.00003 1.87503 A33 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A34 1.85350 0.00000 0.00000 0.00002 0.00002 1.85352 D1 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D2 -3.13877 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D3 3.13924 0.00000 0.00000 -0.00001 -0.00001 3.13924 D4 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D5 0.00184 0.00000 0.00000 0.00002 0.00002 0.00185 D6 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D7 -3.13762 0.00000 0.00000 0.00001 0.00001 -3.13762 D8 0.00132 0.00000 0.00000 -0.00001 -0.00001 0.00131 D9 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D10 3.12197 0.00000 0.00000 -0.00001 -0.00001 3.12195 D11 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D12 -0.02267 0.00000 0.00000 -0.00002 -0.00002 -0.02270 D13 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D14 -3.11338 0.00000 0.00000 -0.00002 -0.00002 -3.11340 D15 -3.12242 0.00000 0.00000 0.00002 0.00002 -3.12240 D16 0.04902 0.00000 0.00000 0.00000 0.00000 0.04902 D17 2.75782 0.00000 0.00000 -0.00028 -0.00028 2.75754 D18 -1.42648 0.00000 0.00000 -0.00031 -0.00031 -1.42680 D19 0.61525 0.00000 0.00000 -0.00028 -0.00028 0.61497 D20 -0.40432 0.00000 0.00000 -0.00030 -0.00030 -0.40462 D21 1.69457 0.00000 0.00000 -0.00034 -0.00034 1.69423 D22 -2.54689 0.00000 0.00000 -0.00030 -0.00030 -2.54719 D23 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D24 -3.13608 0.00000 0.00000 0.00002 0.00002 -3.13606 D25 3.11712 0.00000 0.00000 0.00002 0.00002 3.11714 D26 -0.02226 0.00000 0.00000 0.00004 0.00004 -0.02222 D27 -0.23512 0.00000 0.00000 0.00028 0.00028 -0.23484 D28 1.89668 0.00000 0.00000 0.00033 0.00033 1.89702 D29 -2.25529 0.00000 0.00000 0.00022 0.00022 -2.25507 D30 2.93554 0.00000 0.00000 0.00027 0.00027 2.93580 D31 -1.21585 0.00000 0.00000 0.00032 0.00032 -1.21553 D32 0.91536 0.00000 0.00000 0.00021 0.00021 0.91557 D33 -0.00339 0.00000 0.00000 -0.00001 -0.00001 -0.00340 D34 3.14085 0.00000 0.00000 0.00001 0.00001 3.14086 D35 3.13599 0.00000 0.00000 -0.00003 -0.00003 3.13596 D36 -0.00295 0.00000 0.00000 -0.00001 -0.00001 -0.00297 D37 0.88434 0.00000 0.00000 0.00002 0.00002 0.88435 D38 -1.06453 0.00000 0.00000 -0.00001 -0.00001 -1.06454 D39 0.79620 0.00000 0.00000 0.00027 0.00027 0.79646 D40 -1.32423 0.00000 0.00000 0.00028 0.00028 -1.32395 D41 2.96105 0.00000 0.00000 0.00028 0.00028 2.96132 D42 -1.18416 0.00000 0.00000 0.00022 0.00022 -1.18395 D43 2.97860 0.00000 0.00000 0.00023 0.00023 2.97883 D44 0.98068 0.00000 0.00000 0.00023 0.00023 0.98091 D45 0.84780 0.00000 0.00000 -0.00023 -0.00023 0.84757 D46 -1.30900 0.00000 0.00000 -0.00028 -0.00028 -1.30928 D47 2.96305 0.00000 0.00000 -0.00018 -0.00018 2.96287 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-4.891983D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.464 -DE/DX = 0.0 ! ! R15 R(11,17) 1.823 -DE/DX = 0.0 ! ! R16 R(12,14) 1.4271 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,16) 1.111 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1096 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0772 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0194 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.818 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5655 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6163 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2008 -DE/DX = 0.0 ! ! A8 A(2,3,17) 117.8593 -DE/DX = 0.0 ! ! A9 A(4,3,17) 122.9296 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5339 -DE/DX = 0.0 ! ! A11 A(3,4,14) 123.764 -DE/DX = 0.0 ! ! A12 A(5,4,14) 116.6814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8268 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6608 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5124 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7169 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1125 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1703 -DE/DX = 0.0 ! ! A19 A(12,11,13) 109.797 -DE/DX = 0.0 ! ! A20 A(12,11,17) 97.2121 -DE/DX = 0.0 ! ! A21 A(13,11,17) 107.5805 -DE/DX = 0.0 ! ! A22 A(11,12,14) 117.7987 -DE/DX = 0.0 ! ! A23 A(4,14,12) 114.6786 -DE/DX = 0.0 ! ! A24 A(4,14,15) 110.5087 -DE/DX = 0.0 ! ! A25 A(4,14,16) 111.831 -DE/DX = 0.0 ! ! A26 A(12,14,15) 107.8497 -DE/DX = 0.0 ! ! A27 A(12,14,16) 102.1901 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3817 -DE/DX = 0.0 ! ! A29 A(3,17,11) 113.6898 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.6338 -DE/DX = 0.0 ! ! A31 A(3,17,19) 110.9496 -DE/DX = 0.0 ! ! A32 A(11,17,18) 107.4332 -DE/DX = 0.0 ! ! A33 A(11,17,19) 108.6093 -DE/DX = 0.0 ! ! A34 A(18,17,19) 106.1977 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0126 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.838 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8653 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0398 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1053 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9535 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7726 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0756 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0073 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 178.8755 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8327 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -1.2991 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0937 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.3837 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -178.9016 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 2.8084 -DE/DX = 0.0 ! ! D17 D(2,3,17,11) 158.0113 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -81.7314 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 35.2511 -DE/DX = 0.0 ! ! D20 D(4,3,17,11) -23.1658 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 97.0915 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -145.926 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1888 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6843 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.5978 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.2753 -DE/DX = 0.0 ! ! D27 D(3,4,14,12) -13.4713 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 108.6719 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -129.2188 -DE/DX = 0.0 ! ! D30 D(5,4,14,12) 168.1939 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -69.6629 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 52.4464 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1944 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9574 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6789 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1693 -DE/DX = 0.0 ! ! D37 D(13,11,12,14) 50.6688 -DE/DX = 0.0 ! ! D38 D(17,11,12,14) -60.9932 -DE/DX = 0.0 ! ! D39 D(12,11,17,3) 45.6188 -DE/DX = 0.0 ! ! D40 D(12,11,17,18) -75.8725 -DE/DX = 0.0 ! ! D41 D(12,11,17,19) 169.6555 -DE/DX = 0.0 ! ! D42 D(13,11,17,3) -67.8477 -DE/DX = 0.0 ! ! D43 D(13,11,17,18) 170.661 -DE/DX = 0.0 ! ! D44 D(13,11,17,19) 56.1891 -DE/DX = 0.0 ! ! D45 D(11,12,14,4) 48.5753 -DE/DX = 0.0 ! ! D46 D(11,12,14,15) -74.9999 -DE/DX = 0.0 ! ! 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IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. 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 Feb 13 12:34:36 2018.