Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=H:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_ber ry.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- exercise3_cheleotropic_pm6_ts ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.0655 -0.69984 -0.27866 C -1.90615 -1.39757 0.02947 C -0.72091 -0.71174 0.37855 C -0.71841 0.70747 0.38085 C -1.90101 1.39901 0.03472 C -3.06298 0.70674 -0.27584 H 0.63284 -2.40312 0.14482 H -3.97975 -1.23653 -0.52695 H -1.90438 -2.48679 0.01785 C 0.5057 -1.44963 0.64117 C 0.51153 1.4403 0.64501 H -1.89524 2.48824 0.0271 H -3.9753 1.24774 -0.52181 H 0.86791 1.46194 1.6709 S 1.92266 0.00084 -0.21226 O 3.1186 -0.0018 0.56497 O 1.89818 0.00477 -1.63577 H 0.86486 -1.47381 1.6656 H 0.63862 2.39673 0.15347 Add virtual bond connecting atoms S15 and C10 Dist= 4.16D+00. Add virtual bond connecting atoms S15 and C11 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3877 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4066 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4132 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4553 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.413 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4559 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3877 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0824 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.2 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0862 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.1905 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4263 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4237 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0555 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.2834 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.6607 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7649 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1153 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.1145 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.1562 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.3586 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.3473 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.1788 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.341 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.3415 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7609 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.1221 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1118 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.052 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.6642 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.2834 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 117.5728 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 97.9647 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 117.4079 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 109.1007 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 111.9718 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 99.6496 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 117.2942 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 98.1891 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 117.4769 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 99.8661 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 111.8776 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 109.0968 calculate D2E/DX2 analytically ! ! A31 A(10,15,11) 82.3294 calculate D2E/DX2 analytically ! ! A32 A(10,15,16) 109.1132 calculate D2E/DX2 analytically ! ! A33 A(10,15,17) 112.2476 calculate D2E/DX2 analytically ! ! A34 A(11,15,16) 109.1544 calculate D2E/DX2 analytically ! ! A35 A(11,15,17) 112.2355 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 124.0046 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4565 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3867 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.7587 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3981 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0171 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7962 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.769 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0101 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4671 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.215 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.3678 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.6199 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0296 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -175.7039 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 175.778 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0445 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 27.864 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 144.3393 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -110.4003 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -147.833 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -31.3576 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 73.9027 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4306 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.3923 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.1642 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -3.6588 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -74.1385 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 31.4698 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 148.0468 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 110.1778 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -144.2139 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -27.6368 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4668 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.7555 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.3642 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.4135 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) 36.6913 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) 144.3725 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,17) -74.2523 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,11) 159.5838 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,16) -92.7349 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,17) 48.6402 calculate D2E/DX2 analytically ! ! D43 D(18,10,15,11) -82.996 calculate D2E/DX2 analytically ! ! D44 D(18,10,15,16) 24.6852 calculate D2E/DX2 analytically ! ! D45 D(18,10,15,17) 166.0604 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,10) -36.691 calculate D2E/DX2 analytically ! ! D47 D(4,11,15,16) -144.3273 calculate D2E/DX2 analytically ! ! D48 D(4,11,15,17) 74.2655 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,10) 82.9963 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,16) -24.64 calculate D2E/DX2 analytically ! ! D51 D(14,11,15,17) -166.0472 calculate D2E/DX2 analytically ! ! D52 D(19,11,15,10) -159.587 calculate D2E/DX2 analytically ! ! D53 D(19,11,15,16) 92.7767 calculate D2E/DX2 analytically ! ! D54 D(19,11,15,17) -48.6305 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.065497 -0.699837 -0.278656 2 6 0 -1.906154 -1.397570 0.029468 3 6 0 -0.720911 -0.711743 0.378548 4 6 0 -0.718408 0.707466 0.380846 5 6 0 -1.901012 1.399005 0.034723 6 6 0 -3.062978 0.706740 -0.275844 7 1 0 0.632840 -2.403120 0.144819 8 1 0 -3.979753 -1.236527 -0.526951 9 1 0 -1.904380 -2.486792 0.017845 10 6 0 0.505695 -1.449630 0.641169 11 6 0 0.511532 1.440302 0.645010 12 1 0 -1.895242 2.488241 0.027098 13 1 0 -3.975296 1.247736 -0.521810 14 1 0 0.867914 1.461935 1.670899 15 16 0 1.922659 0.000843 -0.212260 16 8 0 3.118603 -0.001803 0.564972 17 8 0 1.898184 0.004769 -1.635772 18 1 0 0.864859 -1.473807 1.665600 19 1 0 0.638622 2.396726 0.153467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387749 0.000000 3 C 2.434983 1.413158 0.000000 4 C 2.815008 2.442413 1.419213 0.000000 5 C 2.420613 2.796585 2.442562 1.413004 0.000000 6 C 1.406582 2.420656 2.815244 2.434800 1.387749 7 H 4.093678 2.733300 2.178997 3.399607 4.570414 8 H 1.088830 2.152986 3.422773 3.903790 3.403332 9 H 2.151584 1.089285 2.163678 3.426599 3.885835 10 C 3.763201 2.488756 1.455338 2.493844 3.778192 11 C 4.269484 3.778573 2.494236 1.455879 2.488880 12 H 3.409813 3.885827 3.426728 2.163616 1.089278 13 H 2.163307 3.403366 3.904001 3.422572 2.152967 14 H 4.893439 4.308888 2.986538 2.179421 3.216828 15 S 5.037565 4.083357 2.800945 2.797557 4.078764 16 O 6.280291 5.242434 3.909045 3.906356 5.238317 17 O 5.193877 4.383214 3.380907 3.377438 4.378166 18 H 4.452736 3.218890 2.179888 2.985846 4.308463 19 H 4.847260 4.570333 3.400231 2.178722 2.731170 6 7 8 9 10 6 C 0.000000 7 H 4.848428 0.000000 8 H 2.163289 4.805021 0.000000 9 H 3.409875 2.541773 2.483372 0.000000 10 C 4.269224 1.082438 4.639953 2.696794 0.000000 11 C 3.763404 3.877731 5.358222 4.653175 2.889940 12 H 2.151541 5.507311 4.304190 4.975050 4.652785 13 H 1.088807 5.916761 2.484272 4.304256 5.357946 14 H 4.451072 4.162070 5.967589 5.100063 3.109463 15 S 5.035763 2.751395 6.038922 4.570285 2.200000 16 O 6.278610 3.481648 7.287215 5.630708 2.988193 17 O 5.191849 3.251081 6.109046 4.837543 3.039533 18 H 4.894067 1.797284 5.322955 3.377857 1.085837 19 H 4.091724 4.799857 5.915478 5.507631 3.879430 11 12 13 14 15 11 C 0.000000 12 H 2.696767 0.000000 13 H 4.640062 2.483300 0.000000 14 H 1.086243 3.374969 5.320765 0.000000 15 S 2.190487 4.562982 6.036260 2.606447 0.000000 16 O 2.980418 5.623902 7.284631 2.903654 1.426316 17 O 3.030763 4.829374 6.106034 3.757507 1.423728 18 H 3.107809 5.099085 5.968137 2.935748 2.611492 19 H 1.082827 2.538663 4.802543 1.796944 2.742766 16 17 18 19 16 O 0.000000 17 O 2.516494 0.000000 18 H 2.908185 3.762048 0.000000 19 H 3.474562 3.241810 4.161581 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 -3.065497 0.699837 0.278656 2 6 0 -1.906154 1.397570 -0.029468 3 6 0 -0.720911 0.711743 -0.378548 4 6 0 -0.718408 -0.707466 -0.380846 5 6 0 -1.901012 -1.399005 -0.034723 6 6 0 -3.062978 -0.706740 0.275844 7 1 0 0.632840 2.403120 -0.144819 8 1 0 -3.979753 1.236527 0.526951 9 1 0 -1.904380 2.486792 -0.017845 10 6 0 0.505695 1.449630 -0.641169 11 6 0 0.511532 -1.440302 -0.645010 12 1 0 -1.895242 -2.488241 -0.027098 13 1 0 -3.975296 -1.247736 0.521810 14 1 0 0.867914 -1.461935 -1.670899 15 16 0 1.922659 -0.000843 0.212260 16 8 0 3.118603 0.001804 -0.564972 17 8 0 1.898184 -0.004769 1.635772 18 1 0 0.864859 1.473807 -1.665600 19 1 0 0.638622 -2.396726 -0.153467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2640394 0.6528118 0.5904020 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 335.9647499627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179091973280E-01 A.U. after 23 cycles NFock= 22 Conv=0.39D-08 -V/T= 0.9995 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 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= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.26D-03 Max=4.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=4.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.38D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=6.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=4.60D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.20D-09 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.54D-09 Max=1.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.18899 -1.10726 -1.09723 -1.01217 -0.98512 Alpha occ. eigenvalues -- -0.89167 -0.86394 -0.78149 -0.73766 -0.73606 Alpha occ. eigenvalues -- -0.63296 -0.60231 -0.58546 -0.57038 -0.55954 Alpha occ. eigenvalues -- -0.54997 -0.53505 -0.53028 -0.52560 -0.52260 Alpha occ. eigenvalues -- -0.47548 -0.46258 -0.45458 -0.44924 -0.44807 Alpha occ. eigenvalues -- -0.41694 -0.37615 -0.34345 -0.33961 Alpha virt. eigenvalues -- -0.05498 -0.00154 0.00788 0.03525 0.07251 Alpha virt. eigenvalues -- 0.08926 0.10336 0.13537 0.14357 0.16225 Alpha virt. eigenvalues -- 0.17234 0.17285 0.17544 0.18287 0.19847 Alpha virt. eigenvalues -- 0.19893 0.20172 0.20975 0.21605 0.21915 Alpha virt. eigenvalues -- 0.22021 0.22161 0.22670 0.26769 0.27457 Alpha virt. eigenvalues -- 0.27460 0.29333 0.31660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140344 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164808 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.977593 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.979081 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.164196 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140960 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828526 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852064 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847735 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.549905 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.550430 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847860 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852022 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.111577 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.771299 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.748699 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.822548 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828238 Mulliken charges: 1 1 C -0.140344 2 C -0.164808 3 C 0.022407 4 C 0.020919 5 C -0.164196 6 C -0.140960 7 H 0.171474 8 H 0.147936 9 H 0.152265 10 C -0.549905 11 C -0.550430 12 H 0.152140 13 H 0.147978 14 H 0.177884 15 S 1.888423 16 O -0.771299 17 O -0.748699 18 H 0.177452 19 H 0.171762 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007593 2 C -0.012543 3 C 0.022407 4 C 0.020919 5 C -0.012055 6 C 0.007018 10 C -0.200979 11 C -0.200784 15 S 1.888423 16 O -0.771299 17 O -0.748699 APT charges: 1 1 C -0.140344 2 C -0.164808 3 C 0.022407 4 C 0.020919 5 C -0.164196 6 C -0.140960 7 H 0.171474 8 H 0.147936 9 H 0.152265 10 C -0.549905 11 C -0.550430 12 H 0.152140 13 H 0.147978 14 H 0.177884 15 S 1.888423 16 O -0.771299 17 O -0.748699 18 H 0.177452 19 H 0.171762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007593 2 C -0.012543 3 C 0.022407 4 C 0.020919 5 C -0.012055 6 C 0.007018 10 C -0.200979 11 C -0.200784 15 S 1.888423 16 O -0.771299 17 O -0.748699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6742 Y= -0.0096 Z= -1.3946 Tot= 3.0160 N-N= 3.359647499627D+02 E-N=-6.000879769221D+02 KE=-3.431366276978D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.952 -0.229 99.061 -10.130 -0.097 47.219 Calling FoFJK, ICntrl= 100147 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 0.000019087 0.000029597 -0.000002322 2 6 0.000029385 0.000029151 0.000030308 3 6 -0.000002726 -0.000103630 -0.000012471 4 6 0.000035214 0.000077554 -0.000021259 5 6 0.000005098 -0.000006747 0.000028100 6 6 -0.000001588 -0.000043714 -0.000013974 7 1 -0.000000235 0.000000103 -0.000024802 8 1 0.000002190 -0.000010593 0.000004799 9 1 -0.000006100 0.000014191 -0.000012786 10 6 0.041940136 0.043003262 -0.025232612 11 6 0.041719811 -0.042596870 -0.025295288 12 1 -0.000012077 -0.000007160 -0.000013136 13 1 -0.000003705 0.000010186 0.000000045 14 1 0.000002247 0.000002970 -0.000044553 15 16 -0.083739689 -0.000408458 0.050712783 16 8 0.000018078 0.000007561 -0.000043082 17 8 0.000007502 -0.000005596 0.000004409 18 1 -0.000012810 0.000001093 -0.000050540 19 1 0.000000183 0.000007099 -0.000013621 ------------------------------------------------------------------- Cartesian Forces: Max 0.083739689 RMS 0.017782384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060683111 RMS 0.008455910 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02048 0.00472 0.00650 0.01114 0.01200 Eigenvalues --- 0.01352 0.01415 0.01454 0.01902 0.02272 Eigenvalues --- 0.02587 0.02765 0.02771 0.02982 0.03253 Eigenvalues --- 0.03744 0.03827 0.04835 0.04879 0.05442 Eigenvalues --- 0.05853 0.06075 0.06319 0.07270 0.09249 Eigenvalues --- 0.10942 0.11088 0.11109 0.13652 0.13984 Eigenvalues --- 0.15120 0.15546 0.16284 0.24178 0.25653 Eigenvalues --- 0.25732 0.26267 0.26466 0.27202 0.27267 Eigenvalues --- 0.27858 0.28121 0.38524 0.39389 0.47509 Eigenvalues --- 0.49215 0.51548 0.51742 0.51929 0.55135 Eigenvalues --- 0.68069 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D30 D22 1 0.53629 0.51580 -0.25560 0.25196 -0.24775 D27 A31 A24 A28 D31 1 0.24393 -0.14737 -0.12978 -0.12638 0.10724 RFO step: Lambda0=5.890116943D-02 Lambda=-3.79728570D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.07668361 RMS(Int)= 0.01035271 Iteration 2 RMS(Cart)= 0.01195208 RMS(Int)= 0.00190322 Iteration 3 RMS(Cart)= 0.00019514 RMS(Int)= 0.00189122 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00189122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62247 0.00027 0.00000 -0.02347 -0.02325 2.59922 R2 2.65805 0.00054 0.00000 0.02509 0.02554 2.68360 R3 2.05759 0.00000 0.00000 0.00014 0.00014 2.05773 R4 2.67048 -0.00034 0.00000 0.02907 0.02885 2.69933 R5 2.05845 -0.00001 0.00000 0.00060 0.00060 2.05905 R6 2.68192 -0.00733 0.00000 -0.01026 -0.01012 2.67181 R7 2.75019 -0.00348 0.00000 -0.04205 -0.04176 2.70843 R8 2.67019 -0.00028 0.00000 0.02882 0.02860 2.69879 R9 2.75121 -0.00346 0.00000 -0.04104 -0.04072 2.71049 R10 2.62247 0.00029 0.00000 -0.02337 -0.02314 2.59932 R11 2.05844 -0.00001 0.00000 0.00061 0.00061 2.05905 R12 2.05755 0.00001 0.00000 0.00012 0.00012 2.05766 R13 2.04551 0.00001 0.00000 -0.00277 -0.00277 2.04274 R14 4.15740 -0.06068 0.00000 0.10665 0.10620 4.26360 R15 2.05193 -0.00005 0.00000 -0.00810 -0.00810 2.04384 R16 2.05270 -0.00004 0.00000 -0.00741 -0.00741 2.04529 R17 4.13942 -0.06034 0.00000 0.08955 0.08923 4.22865 R18 2.04625 0.00001 0.00000 -0.00225 -0.00225 2.04399 R19 2.69535 -0.00001 0.00000 0.00008 0.00008 2.69542 R20 2.69046 0.00000 0.00000 -0.00154 -0.00154 2.68891 A1 2.09536 -0.00032 0.00000 -0.00025 -0.00011 2.09525 A2 2.09934 0.00015 0.00000 0.01138 0.01131 2.11065 A3 2.08847 0.00017 0.00000 -0.01113 -0.01120 2.07728 A4 2.10774 -0.00118 0.00000 0.00375 0.00318 2.11092 A5 2.09641 0.00058 0.00000 0.00980 0.01006 2.10646 A6 2.07894 0.00059 0.00000 -0.01368 -0.01341 2.06553 A7 2.07967 0.00151 0.00000 -0.00391 -0.00358 2.07609 A8 2.10065 0.00479 0.00000 -0.00388 -0.00173 2.09893 A9 2.10046 -0.00638 0.00000 0.00537 0.00232 2.10278 A10 2.08006 0.00149 0.00000 -0.00364 -0.00330 2.07676 A11 2.10035 -0.00641 0.00000 0.00483 0.00182 2.10217 A12 2.10035 0.00484 0.00000 -0.00363 -0.00153 2.09882 A13 2.10767 -0.00119 0.00000 0.00370 0.00313 2.11080 A14 2.07907 0.00061 0.00000 -0.01352 -0.01326 2.06582 A15 2.09635 0.00058 0.00000 0.00970 0.00996 2.10630 A16 2.09530 -0.00033 0.00000 -0.00032 -0.00018 2.09512 A17 2.08854 0.00017 0.00000 -0.01109 -0.01116 2.07738 A18 2.09934 0.00016 0.00000 0.01141 0.01134 2.11068 A19 2.05203 -0.00159 0.00000 0.01453 0.01223 2.06426 A20 1.70981 0.00068 0.00000 -0.03791 -0.03839 1.67141 A21 2.04916 0.00130 0.00000 0.07514 0.06652 2.11567 A22 1.90417 0.00162 0.00000 -0.01456 -0.01423 1.88994 A23 1.95428 0.00017 0.00000 0.03900 0.03174 1.98602 A24 1.73921 -0.00206 0.00000 -0.13332 -0.12928 1.60993 A25 2.04717 0.00132 0.00000 0.07338 0.06562 2.11279 A26 1.71372 0.00061 0.00000 -0.03416 -0.03479 1.67893 A27 2.05036 -0.00158 0.00000 0.01341 0.01143 2.06179 A28 1.74299 -0.00206 0.00000 -0.12848 -0.12457 1.61843 A29 1.95263 0.00015 0.00000 0.03793 0.03107 1.98370 A30 1.90410 0.00167 0.00000 -0.01568 -0.01552 1.88858 A31 1.43692 0.01231 0.00000 -0.05034 -0.05283 1.38409 A32 1.90438 -0.00405 0.00000 -0.03080 -0.03070 1.87368 A33 1.95909 -0.00160 0.00000 0.02436 0.02407 1.98316 A34 1.90510 -0.00405 0.00000 -0.03068 -0.03058 1.87452 A35 1.95888 -0.00160 0.00000 0.02350 0.02323 1.98211 A36 2.16429 0.00218 0.00000 0.03225 0.03219 2.19648 D1 0.02542 0.00045 0.00000 0.01565 0.01552 0.04094 D2 -3.13089 0.00047 0.00000 0.00514 0.00492 -3.12597 D3 -3.11993 0.00015 0.00000 0.01588 0.01587 -3.10406 D4 0.00695 0.00016 0.00000 0.00537 0.00528 0.01222 D5 0.00030 0.00000 0.00000 0.00011 0.00013 0.00043 D6 3.13804 -0.00031 0.00000 0.00033 0.00044 3.13848 D7 -3.13756 0.00030 0.00000 -0.00017 -0.00027 -3.13783 D8 0.00018 0.00000 0.00000 0.00005 0.00005 0.00022 D9 -0.02561 -0.00047 0.00000 -0.01575 -0.01562 -0.04122 D10 -3.09298 0.00113 0.00000 0.02138 0.02103 -3.07195 D11 3.13056 -0.00049 0.00000 -0.00553 -0.00546 3.12510 D12 0.06318 0.00111 0.00000 0.03159 0.03119 0.09437 D13 0.00052 -0.00001 0.00000 0.00044 0.00049 0.00100 D14 -3.06661 0.00110 0.00000 0.03812 0.03760 -3.02902 D15 3.06791 -0.00112 0.00000 -0.03707 -0.03642 3.03148 D16 0.00078 -0.00001 0.00000 0.00061 0.00069 0.00146 D17 0.48632 0.00038 0.00000 -0.08562 -0.08426 0.40205 D18 2.51920 0.00211 0.00000 -0.12184 -0.12130 2.39790 D19 -1.92685 0.00048 0.00000 -0.27710 -0.28026 -2.20711 D20 -2.58017 0.00165 0.00000 -0.04766 -0.04680 -2.62697 D21 -0.54729 0.00338 0.00000 -0.08388 -0.08383 -0.63112 D22 1.28985 0.00176 0.00000 -0.23914 -0.24279 1.04706 D23 0.02497 0.00048 0.00000 0.01512 0.01493 0.03990 D24 -3.13099 0.00049 0.00000 0.00514 0.00505 -3.12593 D25 3.09210 -0.00112 0.00000 -0.02219 -0.02196 3.07014 D26 -0.06386 -0.00111 0.00000 -0.03217 -0.03184 -0.09569 D27 -1.29396 -0.00175 0.00000 0.23390 0.23743 -1.05654 D28 0.54925 -0.00341 0.00000 0.08635 0.08659 0.63584 D29 2.58390 -0.00167 0.00000 0.05082 0.05006 2.63397 D30 1.92297 -0.00048 0.00000 0.27201 0.27508 2.19805 D31 -2.51701 -0.00214 0.00000 0.12447 0.12424 -2.39277 D32 -0.48235 -0.00040 0.00000 0.08893 0.08772 -0.39464 D33 -0.02560 -0.00045 0.00000 -0.01559 -0.01545 -0.04105 D34 3.11987 -0.00015 0.00000 -0.01576 -0.01572 3.10415 D35 3.13050 -0.00046 0.00000 -0.00532 -0.00515 3.12534 D36 -0.00722 -0.00016 0.00000 -0.00549 -0.00542 -0.01264 D37 0.64038 0.00265 0.00000 0.08518 0.08405 0.72443 D38 2.51978 0.00244 0.00000 0.03750 0.03832 2.55810 D39 -1.29595 -0.00036 0.00000 0.07893 0.07973 -1.21622 D40 2.78526 0.00183 0.00000 0.07681 0.07420 2.85946 D41 -1.61853 0.00162 0.00000 0.02913 0.02847 -1.59006 D42 0.84893 -0.00118 0.00000 0.07057 0.06988 0.91881 D43 -1.44855 0.00164 0.00000 0.05138 0.04912 -1.39943 D44 0.43084 0.00143 0.00000 0.00370 0.00339 0.43423 D45 2.89830 -0.00137 0.00000 0.04513 0.04480 2.94310 D46 -0.64038 -0.00266 0.00000 -0.08528 -0.08403 -0.72441 D47 -2.51899 -0.00245 0.00000 -0.03742 -0.03810 -2.55709 D48 1.29618 0.00035 0.00000 -0.07811 -0.07876 1.21742 D49 1.44856 -0.00165 0.00000 -0.05197 -0.04987 1.39869 D50 -0.43005 -0.00144 0.00000 -0.00411 -0.00395 -0.43400 D51 -2.89807 0.00136 0.00000 -0.04480 -0.04460 -2.94267 D52 -2.78532 -0.00184 0.00000 -0.07696 -0.07437 -2.85969 D53 1.61926 -0.00163 0.00000 -0.02911 -0.02844 1.59082 D54 -0.84876 0.00117 0.00000 -0.06979 -0.06910 -0.91786 Item Value Threshold Converged? Maximum Force 0.060683 0.000450 NO RMS Force 0.008456 0.000300 NO Maximum Displacement 0.303976 0.001800 NO RMS Displacement 0.085856 0.001200 NO Predicted change in Energy= 1.302047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.040093 -0.706442 -0.331048 2 6 0 -1.905818 -1.398509 0.024371 3 6 0 -0.727763 -0.710335 0.447449 4 6 0 -0.724371 0.703520 0.448962 5 6 0 -1.898863 1.398934 0.028785 6 6 0 -3.036705 0.713651 -0.328582 7 1 0 0.598597 -2.414245 0.280483 8 1 0 -3.948872 -1.232006 -0.620206 9 1 0 -1.892318 -2.487961 0.012187 10 6 0 0.472126 -1.440518 0.732546 11 6 0 0.480766 1.427124 0.734177 12 1 0 -1.880023 2.488338 0.019813 13 1 0 -3.942952 1.244621 -0.615679 14 1 0 0.988136 1.314601 1.683561 15 16 0 1.866509 0.004193 -0.296503 16 8 0 3.093724 0.001932 0.430429 17 8 0 1.737327 0.010132 -1.713525 18 1 0 0.985282 -1.328458 1.677993 19 1 0 0.606587 2.404362 0.287958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375448 0.000000 3 C 2.439865 1.428424 0.000000 4 C 2.821165 2.448391 1.413859 0.000000 5 C 2.421672 2.797456 2.448626 1.428139 0.000000 6 C 1.420099 2.421715 2.821555 2.439583 1.375504 7 H 4.065787 2.714666 2.165738 3.391031 4.565194 8 H 1.088902 2.148783 3.433303 3.909831 3.397877 9 H 2.146860 1.089603 2.169239 3.426429 3.886936 10 C 3.742430 2.481511 1.433242 2.471624 3.765549 11 C 4.252441 3.766141 2.472142 1.434332 2.482137 12 H 3.416941 3.886935 3.426672 2.169164 1.089603 13 H 2.168598 3.397899 3.910183 3.433003 2.148824 14 H 4.936587 4.299867 2.927908 2.197803 3.328687 15 S 4.957917 4.037448 2.791820 2.785218 4.028541 16 O 6.221363 5.207835 3.887336 3.882064 5.199891 17 O 5.024785 4.275168 3.356419 3.349194 4.264539 18 H 4.541673 3.331341 2.197917 2.926152 4.298471 19 H 4.833068 4.565467 3.392235 2.165695 2.712072 6 7 8 9 10 6 C 0.000000 7 H 4.834265 0.000000 8 H 2.168564 4.784183 0.000000 9 H 3.417026 2.506407 2.491337 0.000000 10 C 4.251863 1.080972 4.628027 2.684520 0.000000 11 C 3.743141 3.869863 5.341069 4.634726 2.867656 12 H 2.146813 5.499711 4.304731 4.976319 4.634275 13 H 1.088869 5.900515 2.476638 4.304821 5.340468 14 H 4.539737 4.003082 6.013867 5.054699 2.959963 15 S 4.954379 2.790942 5.954126 4.520498 2.256200 16 O 6.218104 3.476501 7.226659 5.588838 3.007444 17 O 5.020398 3.339218 5.922086 4.732111 3.112617 18 H 4.936895 1.811489 5.443978 3.521354 1.081553 19 H 4.063521 4.818619 5.899164 5.500490 3.872834 11 12 13 14 15 11 C 0.000000 12 H 2.685109 0.000000 13 H 4.628682 2.491256 0.000000 14 H 1.082320 3.517392 5.441234 0.000000 15 S 2.237704 4.506387 5.948980 2.531672 0.000000 16 O 2.991820 5.575749 7.221733 2.779738 1.426357 17 O 3.094844 4.714996 5.915640 3.715256 1.422910 18 H 2.956106 5.052471 6.014080 2.643067 2.539913 19 H 1.081635 2.502435 4.781199 1.811316 2.773050 16 17 18 19 16 O 0.000000 17 O 2.537011 0.000000 18 H 2.787810 3.722874 0.000000 19 H 3.460898 3.319163 4.001194 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 -3.013393 0.702620 0.331390 2 6 0 -1.882075 1.397229 -0.028466 3 6 0 -0.705719 0.711879 -0.460758 4 6 0 -0.700638 -0.701957 -0.466922 5 6 0 -1.871785 -1.400175 -0.042083 6 6 0 -3.008314 -0.717452 0.324253 7 1 0 0.619558 2.416854 -0.296065 8 1 0 -3.921075 1.226126 0.627639 9 1 0 -1.869812 2.486651 -0.012795 10 6 0 0.491582 1.444455 -0.750558 11 6 0 0.503658 -1.423154 -0.761630 12 1 0 -1.851583 -2.489577 -0.036790 13 1 0 -3.912206 -1.250464 0.614967 14 1 0 1.005262 -1.306910 -1.713627 15 16 0 1.893768 -0.001907 0.265486 16 8 0 3.116655 0.004227 -0.468684 17 8 0 1.772986 -0.012634 1.683221 18 1 0 0.999265 1.336112 -1.699387 19 1 0 0.633293 -2.401690 -0.319367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1931001 0.6650341 0.6075327 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 336.6022274892 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:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001802 0.004815 -0.000357 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.552317286849E-02 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 0.9998 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 -0.000284695 0.000491768 -0.000204707 2 6 0.000351585 -0.000754741 0.000078691 3 6 -0.001481283 -0.006568035 0.002097811 4 6 -0.001461076 0.006603874 0.002182393 5 6 0.000368917 0.000751953 0.000084580 6 6 -0.000297897 -0.000500949 -0.000219942 7 1 -0.000522926 -0.001809248 0.002235181 8 1 0.000109564 -0.000162153 -0.000082958 9 1 -0.000205828 0.000052424 -0.000044858 10 6 0.033576255 0.033238401 -0.027827263 11 6 0.033373693 -0.032677963 -0.027821410 12 1 -0.000207547 -0.000048829 -0.000040506 13 1 0.000106753 0.000161584 -0.000083854 14 1 -0.002384517 0.001309757 0.002469547 15 16 -0.060256560 -0.000575246 0.044529163 16 8 0.001458360 0.000005054 -0.001551839 17 8 0.000589896 0.000000531 -0.000530714 18 1 -0.002305885 -0.001280585 0.002469032 19 1 -0.000526809 0.001762401 0.002261655 ------------------------------------------------------------------- Cartesian Forces: Max 0.060256560 RMS 0.014343880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043272601 RMS 0.006074952 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03132 0.00650 0.00660 0.01129 0.01200 Eigenvalues --- 0.01351 0.01411 0.01553 0.01901 0.02271 Eigenvalues --- 0.02588 0.02765 0.02768 0.02982 0.03249 Eigenvalues --- 0.03808 0.03821 0.04827 0.04877 0.05436 Eigenvalues --- 0.05870 0.06032 0.06304 0.07334 0.09250 Eigenvalues --- 0.10942 0.11087 0.11108 0.13556 0.13927 Eigenvalues --- 0.15118 0.15541 0.16267 0.24169 0.25652 Eigenvalues --- 0.25731 0.26266 0.26463 0.27189 0.27263 Eigenvalues --- 0.27857 0.28121 0.38399 0.39328 0.47497 Eigenvalues --- 0.49215 0.51546 0.51725 0.51919 0.55131 Eigenvalues --- 0.68051 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D30 D22 1 -0.53483 -0.51500 0.26391 -0.25943 0.25801 D27 A31 A24 A28 D31 1 -0.25312 0.14415 0.12352 0.11978 -0.10623 RFO step: Lambda0=3.848924374D-02 Lambda=-2.24421300D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.09169327 RMS(Int)= 0.01464310 Iteration 2 RMS(Cart)= 0.01793435 RMS(Int)= 0.00186324 Iteration 3 RMS(Cart)= 0.00034702 RMS(Int)= 0.00182415 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00182415 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00182415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59922 0.00078 0.00000 -0.02450 -0.02421 2.57501 R2 2.68360 0.00079 0.00000 0.02873 0.02930 2.71290 R3 2.05773 0.00001 0.00000 0.00035 0.00035 2.05807 R4 2.69933 -0.00011 0.00000 0.03212 0.03184 2.73117 R5 2.05905 -0.00005 0.00000 0.00036 0.00036 2.05941 R6 2.67181 0.00027 0.00000 0.01153 0.01149 2.68329 R7 2.70843 -0.00209 0.00000 -0.05290 -0.05266 2.65578 R8 2.69879 -0.00011 0.00000 0.03168 0.03141 2.73020 R9 2.71049 -0.00212 0.00000 -0.05193 -0.05165 2.65884 R10 2.59932 0.00080 0.00000 -0.02437 -0.02408 2.57524 R11 2.05905 -0.00005 0.00000 0.00038 0.00038 2.05943 R12 2.05766 0.00001 0.00000 0.00033 0.00033 2.05799 R13 2.04274 0.00063 0.00000 0.00077 0.00077 2.04351 R14 4.26360 -0.04327 0.00000 0.12444 0.12403 4.38763 R15 2.04384 0.00093 0.00000 -0.00208 -0.00208 2.04176 R16 2.04529 0.00091 0.00000 -0.00163 -0.00163 2.04365 R17 4.22865 -0.04280 0.00000 0.10918 0.10894 4.33759 R18 2.04399 0.00060 0.00000 0.00093 0.00093 2.04493 R19 2.69542 0.00046 0.00000 0.00122 0.00122 2.69665 R20 2.68891 0.00047 0.00000 0.00023 0.00023 2.68914 A1 2.09525 0.00038 0.00000 0.00196 0.00212 2.09737 A2 2.11065 -0.00038 0.00000 0.01011 0.01003 2.12069 A3 2.07728 -0.00001 0.00000 -0.01208 -0.01216 2.06512 A4 2.11092 -0.00106 0.00000 0.00383 0.00312 2.11405 A5 2.10646 0.00033 0.00000 0.00923 0.00957 2.11603 A6 2.06553 0.00074 0.00000 -0.01323 -0.01289 2.05264 A7 2.07609 0.00067 0.00000 -0.00642 -0.00597 2.07012 A8 2.09893 0.00373 0.00000 0.00274 0.00550 2.10442 A9 2.10278 -0.00455 0.00000 -0.00130 -0.00561 2.09716 A10 2.07676 0.00066 0.00000 -0.00607 -0.00561 2.07115 A11 2.10217 -0.00460 0.00000 -0.00228 -0.00654 2.09563 A12 2.09882 0.00379 0.00000 0.00328 0.00593 2.10476 A13 2.11080 -0.00106 0.00000 0.00379 0.00309 2.11390 A14 2.06582 0.00074 0.00000 -0.01312 -0.01279 2.05303 A15 2.10630 0.00033 0.00000 0.00917 0.00951 2.11581 A16 2.09512 0.00038 0.00000 0.00190 0.00205 2.09717 A17 2.07738 -0.00001 0.00000 -0.01204 -0.01212 2.06526 A18 2.11068 -0.00037 0.00000 0.01014 0.01006 2.12075 A19 2.06426 -0.00122 0.00000 0.01726 0.01622 2.08048 A20 1.67141 0.00029 0.00000 -0.04530 -0.04633 1.62508 A21 2.11567 0.00007 0.00000 0.05760 0.04824 2.16391 A22 1.88994 0.00286 0.00000 0.01093 0.01198 1.90192 A23 1.98602 -0.00047 0.00000 0.00684 0.00247 1.98848 A24 1.60993 0.00017 0.00000 -0.12262 -0.11830 1.49164 A25 2.11279 0.00003 0.00000 0.05641 0.04806 2.16085 A26 1.67893 0.00020 0.00000 -0.04197 -0.04320 1.63573 A27 2.06179 -0.00122 0.00000 0.01686 0.01605 2.07783 A28 1.61843 0.00022 0.00000 -0.11603 -0.11185 1.50658 A29 1.98370 -0.00050 0.00000 0.00680 0.00264 1.98634 A30 1.88858 0.00293 0.00000 0.00846 0.00933 1.89791 A31 1.38409 0.00970 0.00000 -0.06091 -0.06407 1.32002 A32 1.87368 -0.00247 0.00000 -0.02315 -0.02263 1.85106 A33 1.98316 -0.00097 0.00000 0.02611 0.02598 2.00914 A34 1.87452 -0.00245 0.00000 -0.02284 -0.02232 1.85220 A35 1.98211 -0.00099 0.00000 0.02446 0.02440 2.00652 A36 2.19648 0.00053 0.00000 0.02168 0.02123 2.21771 D1 0.04094 0.00035 0.00000 0.01470 0.01475 0.05568 D2 -3.12597 0.00053 0.00000 0.00653 0.00650 -3.11947 D3 -3.10406 -0.00001 0.00000 0.01294 0.01298 -3.09108 D4 0.01222 0.00017 0.00000 0.00477 0.00473 0.01696 D5 0.00043 -0.00001 0.00000 0.00006 0.00008 0.00051 D6 3.13848 -0.00036 0.00000 -0.00161 -0.00161 3.13687 D7 -3.13783 0.00035 0.00000 0.00174 0.00175 -3.13608 D8 0.00022 0.00000 0.00000 0.00007 0.00006 0.00028 D9 -0.04122 -0.00034 0.00000 -0.01452 -0.01454 -0.05576 D10 -3.07195 0.00145 0.00000 0.03653 0.03655 -3.03541 D11 3.12510 -0.00051 0.00000 -0.00684 -0.00689 3.11821 D12 0.09437 0.00128 0.00000 0.04421 0.04420 0.13857 D13 0.00100 -0.00002 0.00000 0.00024 0.00029 0.00130 D14 -3.02902 0.00123 0.00000 0.05186 0.05119 -2.97782 D15 3.03148 -0.00127 0.00000 -0.05066 -0.04985 2.98163 D16 0.00146 -0.00002 0.00000 0.00097 0.00105 0.00251 D17 0.40205 -0.00149 0.00000 -0.13869 -0.13784 0.26421 D18 2.39790 0.00167 0.00000 -0.14838 -0.14770 2.25020 D19 -2.20711 0.00206 0.00000 -0.31171 -0.31400 -2.52110 D20 -2.62697 -0.00002 0.00000 -0.08654 -0.08596 -2.71292 D21 -0.63112 0.00314 0.00000 -0.09623 -0.09582 -0.72694 D22 1.04706 0.00354 0.00000 -0.25956 -0.26211 0.78495 D23 0.03990 0.00037 0.00000 0.01417 0.01412 0.05402 D24 -3.12593 0.00052 0.00000 0.00664 0.00668 -3.11925 D25 3.07014 -0.00143 0.00000 -0.03772 -0.03788 3.03226 D26 -0.09569 -0.00127 0.00000 -0.04524 -0.04532 -0.14101 D27 -1.05654 -0.00359 0.00000 0.25163 0.25417 -0.80237 D28 0.63584 -0.00319 0.00000 0.09884 0.09873 0.73457 D29 2.63397 -0.00002 0.00000 0.08830 0.08778 2.72175 D30 2.19805 -0.00211 0.00000 0.30451 0.30682 2.50486 D31 -2.39277 -0.00172 0.00000 0.15172 0.15139 -2.24138 D32 -0.39464 0.00146 0.00000 0.14118 0.14043 -0.25421 D33 -0.04105 -0.00035 0.00000 -0.01466 -0.01471 -0.05576 D34 3.10415 0.00001 0.00000 -0.01291 -0.01292 3.09123 D35 3.12534 -0.00052 0.00000 -0.00665 -0.00669 3.11866 D36 -0.01264 -0.00016 0.00000 -0.00490 -0.00490 -0.01753 D37 0.72443 0.00211 0.00000 0.09618 0.09528 0.81971 D38 2.55810 0.00246 0.00000 0.05808 0.05892 2.61702 D39 -1.21622 -0.00067 0.00000 0.09444 0.09568 -1.12054 D40 2.85946 0.00185 0.00000 0.09821 0.09599 2.95545 D41 -1.59006 0.00219 0.00000 0.06011 0.05963 -1.53043 D42 0.91881 -0.00094 0.00000 0.09647 0.09639 1.01520 D43 -1.39943 0.00199 0.00000 0.06037 0.05731 -1.34212 D44 0.43423 0.00233 0.00000 0.02227 0.02096 0.45519 D45 2.94310 -0.00080 0.00000 0.05863 0.05772 3.00082 D46 -0.72441 -0.00213 0.00000 -0.09606 -0.09498 -0.81939 D47 -2.55709 -0.00245 0.00000 -0.05753 -0.05817 -2.61526 D48 1.21742 0.00067 0.00000 -0.09240 -0.09342 1.12400 D49 1.39869 -0.00204 0.00000 -0.06226 -0.05945 1.33923 D50 -0.43400 -0.00236 0.00000 -0.02373 -0.02264 -0.45664 D51 -2.94267 0.00077 0.00000 -0.05860 -0.05788 -3.00056 D52 -2.85969 -0.00186 0.00000 -0.09832 -0.09611 -2.95579 D53 1.59082 -0.00218 0.00000 -0.05979 -0.05929 1.53152 D54 -0.91786 0.00095 0.00000 -0.09466 -0.09454 -1.01240 Item Value Threshold Converged? Maximum Force 0.043273 0.000450 NO RMS Force 0.006075 0.000300 NO Maximum Displacement 0.409359 0.001800 NO RMS Displacement 0.105347 0.001200 NO Predicted change in Energy= 1.080178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995685 -0.714173 -0.393651 2 6 0 -1.895961 -1.402755 0.022567 3 6 0 -0.733736 -0.714344 0.536515 4 6 0 -0.729624 0.705587 0.537274 5 6 0 -1.887440 1.402312 0.026038 6 6 0 -2.991550 0.721424 -0.391632 7 1 0 0.560216 -2.431499 0.469334 8 1 0 -3.892041 -1.227807 -0.738371 9 1 0 -1.872675 -2.492216 0.009000 10 6 0 0.439919 -1.423963 0.843210 11 6 0 0.451292 1.407005 0.842387 12 1 0 -1.857628 2.491651 0.014807 13 1 0 -3.884924 1.241296 -0.734604 14 1 0 1.096040 1.165727 1.676432 15 16 0 1.780892 0.007389 -0.399341 16 8 0 3.057633 0.004860 0.238050 17 8 0 1.520704 0.016420 -1.798356 18 1 0 1.093905 -1.181693 1.668429 19 1 0 0.571940 2.417714 0.475083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362635 0.000000 3 C 2.445735 1.445275 0.000000 4 C 2.831496 2.463812 1.419937 0.000000 5 C 2.425665 2.805082 2.464113 1.444758 0.000000 6 C 1.435604 2.425698 2.832068 2.445286 1.362760 7 H 4.042076 2.700133 2.151149 3.392581 4.570080 8 H 1.089085 2.143355 3.444397 3.919970 3.394152 9 H 2.141195 1.089794 2.176300 3.436798 3.894593 10 C 3.719812 2.475932 1.405377 2.448756 3.751293 11 C 4.231883 3.751860 2.449076 1.406999 2.477119 12 H 3.426268 3.894602 3.437109 2.176095 1.089805 13 H 2.175053 3.394155 3.920492 3.443918 2.143465 14 H 4.955954 4.276032 2.860448 2.200559 3.417737 15 S 4.830773 3.960526 2.778504 2.769011 3.947584 16 O 6.128517 5.154213 3.870506 3.863143 5.143109 17 O 4.785888 4.123520 3.326881 3.315735 4.106648 18 H 4.603857 3.420093 2.199981 2.857726 4.273518 19 H 4.826113 4.570700 3.393870 2.151585 2.698377 6 7 8 9 10 6 C 0.000000 7 H 4.826720 0.000000 8 H 2.174997 4.767601 0.000000 9 H 3.426349 2.476803 2.497025 0.000000 10 C 4.231134 1.081380 4.615816 2.680515 0.000000 11 C 3.721020 3.858126 5.320298 4.615114 2.830990 12 H 2.141185 5.503632 4.305866 4.983893 4.614867 13 H 1.089043 5.890514 2.469116 4.305950 5.319527 14 H 4.602465 3.832000 6.036658 4.997414 2.798437 15 S 4.825568 2.862311 5.815739 4.445596 2.321833 16 O 6.123935 3.496632 7.125366 5.531347 3.043055 17 O 4.778738 3.472357 5.654156 4.590730 3.196978 18 H 4.955467 1.812365 5.536649 3.643045 1.080454 19 H 4.040675 4.849230 5.889773 5.504616 3.861532 11 12 13 14 15 11 C 0.000000 12 H 2.681876 0.000000 13 H 4.617048 2.496984 0.000000 14 H 1.081456 3.639124 5.534330 0.000000 15 S 2.295354 4.425144 5.808304 2.473784 0.000000 16 O 3.020637 5.513053 7.118562 2.695256 1.427004 17 O 3.170314 4.563710 5.643819 3.684481 1.423033 18 H 2.792249 4.993944 6.036074 2.347435 2.482246 19 H 1.082128 2.473888 4.765599 1.812565 2.834757 16 17 18 19 16 O 0.000000 17 O 2.551320 0.000000 18 H 2.703724 3.692727 0.000000 19 H 3.472279 3.440188 3.827827 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 -2.933613 0.705340 0.399947 2 6 0 -1.841976 1.400372 -0.026709 3 6 0 -0.685975 0.719488 -0.564183 4 6 0 -0.678425 -0.700366 -0.577544 5 6 0 -1.826693 -1.404525 -0.055080 6 6 0 -2.926021 -0.730168 0.385187 7 1 0 0.604667 2.439295 -0.501359 8 1 0 -3.825907 1.213624 0.762667 9 1 0 -1.821135 2.489727 -0.003874 10 6 0 0.481187 1.434781 -0.882262 11 6 0 0.499450 -1.396045 -0.906611 12 1 0 -1.794067 -2.493841 -0.053921 13 1 0 -3.812847 -1.255324 0.736988 14 1 0 1.130941 -1.145792 -1.748121 15 16 0 1.844245 -0.004000 0.327239 16 8 0 3.111205 0.007405 -0.329284 17 8 0 1.605235 -0.026000 1.729884 18 1 0 1.123224 1.201455 -1.719356 19 1 0 0.628086 -2.409633 -0.550108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0943753 0.6839083 0.6336008 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 337.4263531595 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:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002977 0.006352 -0.000337 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.352821306728E-02 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 1.0001 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 -0.000221252 -0.000752355 -0.000221145 2 6 -0.001027420 -0.001750018 0.000286874 3 6 0.004198531 -0.015893013 0.003646985 4 6 0.004363434 0.015965462 0.003864098 5 6 -0.000977958 0.001744711 0.000258268 6 6 -0.000204807 0.000743247 -0.000230324 7 1 -0.000326138 -0.002237466 0.003350715 8 1 0.000170230 -0.000217515 -0.000273520 9 1 -0.000255923 0.000019428 -0.000041572 10 6 0.010538290 0.016624375 -0.020620123 11 6 0.010088169 -0.016010345 -0.020302108 12 1 -0.000255800 -0.000018196 -0.000031041 13 1 0.000165399 0.000218542 -0.000268620 14 1 -0.002010567 0.000979664 0.003263229 15 16 -0.022869396 -0.000555341 0.022772248 16 8 0.001136467 0.000016748 -0.001352453 17 8 -0.000370015 0.000030093 -0.000722163 18 1 -0.001873025 -0.000985989 0.003337522 19 1 -0.000268221 0.002077970 0.003283131 ------------------------------------------------------------------- Cartesian Forces: Max 0.022869396 RMS 0.007578524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017132687 RMS 0.002902428 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05153 0.00650 0.00897 0.01170 0.01200 Eigenvalues --- 0.01348 0.01398 0.01897 0.01981 0.02269 Eigenvalues --- 0.02592 0.02756 0.02764 0.02984 0.03237 Eigenvalues --- 0.03803 0.03919 0.04799 0.04864 0.05417 Eigenvalues --- 0.05892 0.05943 0.06304 0.07448 0.09263 Eigenvalues --- 0.10942 0.11085 0.11107 0.13306 0.13734 Eigenvalues --- 0.15107 0.15525 0.16192 0.24157 0.25650 Eigenvalues --- 0.25729 0.26263 0.26458 0.27166 0.27251 Eigenvalues --- 0.27854 0.28120 0.38187 0.39150 0.47453 Eigenvalues --- 0.49214 0.51543 0.51668 0.51895 0.55119 Eigenvalues --- 0.68014 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D30 D22 1 -0.53044 -0.51451 0.26922 -0.26512 0.26360 D27 A31 A24 A28 D31 1 -0.25874 0.13813 0.11480 0.11155 -0.10572 RFO step: Lambda0=7.374669467D-03 Lambda=-6.42155184D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08051453 RMS(Int)= 0.00316439 Iteration 2 RMS(Cart)= 0.00379714 RMS(Int)= 0.00050667 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00050661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57501 0.00094 0.00000 -0.01179 -0.01171 2.56329 R2 2.71290 0.00247 0.00000 0.01813 0.01830 2.73120 R3 2.05807 0.00005 0.00000 0.00050 0.00050 2.05858 R4 2.73117 0.00126 0.00000 0.01870 0.01861 2.74979 R5 2.05941 -0.00002 0.00000 0.00009 0.00009 2.05950 R6 2.68329 0.01100 0.00000 0.05566 0.05546 2.73875 R7 2.65578 -0.00575 0.00000 -0.05670 -0.05673 2.59904 R8 2.73020 0.00123 0.00000 0.01857 0.01850 2.74870 R9 2.65884 -0.00594 0.00000 -0.05785 -0.05784 2.60100 R10 2.57524 0.00095 0.00000 -0.01175 -0.01166 2.56358 R11 2.05943 -0.00002 0.00000 0.00011 0.00011 2.05955 R12 2.05799 0.00005 0.00000 0.00055 0.00055 2.05854 R13 2.04351 0.00089 0.00000 0.00585 0.00585 2.04936 R14 4.38763 -0.01713 0.00000 0.06490 0.06496 4.45259 R15 2.04176 0.00119 0.00000 0.01014 0.01014 2.05190 R16 2.04365 0.00110 0.00000 0.00891 0.00891 2.05257 R17 4.33759 -0.01662 0.00000 0.07747 0.07745 4.41504 R18 2.04493 0.00080 0.00000 0.00459 0.00459 2.04951 R19 2.69665 0.00041 0.00000 0.00028 0.00028 2.69692 R20 2.68914 0.00078 0.00000 0.00187 0.00187 2.69101 A1 2.09737 0.00130 0.00000 0.00497 0.00498 2.10235 A2 2.12069 -0.00088 0.00000 0.00196 0.00195 2.12264 A3 2.06512 -0.00042 0.00000 -0.00695 -0.00696 2.05816 A4 2.11405 -0.00069 0.00000 0.00465 0.00441 2.11846 A5 2.11603 0.00010 0.00000 0.00187 0.00198 2.11801 A6 2.05264 0.00060 0.00000 -0.00634 -0.00623 2.04641 A7 2.07012 -0.00061 0.00000 -0.00920 -0.00899 2.06114 A8 2.10442 0.00195 0.00000 0.01266 0.01353 2.11796 A9 2.09716 -0.00146 0.00000 -0.00815 -0.00971 2.08745 A10 2.07115 -0.00062 0.00000 -0.00952 -0.00936 2.06179 A11 2.09563 -0.00151 0.00000 -0.00885 -0.01040 2.08522 A12 2.10476 0.00200 0.00000 0.01335 0.01420 2.11895 A13 2.11390 -0.00069 0.00000 0.00475 0.00453 2.11843 A14 2.05303 0.00060 0.00000 -0.00658 -0.00648 2.04656 A15 2.11581 0.00010 0.00000 0.00198 0.00209 2.11790 A16 2.09717 0.00131 0.00000 0.00508 0.00510 2.10227 A17 2.06526 -0.00043 0.00000 -0.00701 -0.00702 2.05824 A18 2.12075 -0.00088 0.00000 0.00190 0.00189 2.12263 A19 2.08048 -0.00008 0.00000 0.02984 0.03016 2.11064 A20 1.62508 -0.00059 0.00000 -0.02753 -0.02857 1.59651 A21 2.16391 -0.00045 0.00000 0.01272 0.01086 2.17477 A22 1.90192 0.00305 0.00000 0.05453 0.05475 1.95667 A23 1.98848 -0.00063 0.00000 -0.03428 -0.03323 1.95525 A24 1.49164 0.00106 0.00000 -0.04956 -0.04851 1.44313 A25 2.16085 -0.00051 0.00000 0.01246 0.01054 2.17139 A26 1.63573 -0.00065 0.00000 -0.02968 -0.03064 1.60509 A27 2.07783 -0.00009 0.00000 0.03095 0.03130 2.10914 A28 1.50658 0.00107 0.00000 -0.04931 -0.04840 1.45818 A29 1.98634 -0.00063 0.00000 -0.03216 -0.03130 1.95503 A30 1.89791 0.00304 0.00000 0.04947 0.04985 1.94776 A31 1.32002 0.00552 0.00000 -0.03717 -0.03816 1.28186 A32 1.85106 -0.00088 0.00000 0.00191 0.00226 1.85332 A33 2.00914 -0.00093 0.00000 0.00323 0.00307 2.01221 A34 1.85220 -0.00085 0.00000 0.00183 0.00221 1.85441 A35 2.00652 -0.00100 0.00000 0.00106 0.00095 2.00747 A36 2.21771 0.00027 0.00000 0.00921 0.00898 2.22668 D1 0.05568 -0.00005 0.00000 -0.00771 -0.00765 0.04803 D2 -3.11947 0.00033 0.00000 -0.00123 -0.00115 -3.12062 D3 -3.09108 -0.00034 0.00000 -0.01260 -0.01260 -3.10368 D4 0.01696 0.00005 0.00000 -0.00612 -0.00610 0.01085 D5 0.00051 -0.00001 0.00000 -0.00034 -0.00035 0.00016 D6 3.13687 -0.00027 0.00000 -0.00465 -0.00469 3.13218 D7 -3.13608 0.00027 0.00000 0.00438 0.00440 -3.13168 D8 0.00028 0.00001 0.00000 0.00006 0.00006 0.00034 D9 -0.05576 0.00014 0.00000 0.00892 0.00880 -0.04696 D10 -3.03541 0.00110 0.00000 0.04246 0.04268 -2.99273 D11 3.11821 -0.00023 0.00000 0.00252 0.00241 3.12063 D12 0.13857 0.00074 0.00000 0.03607 0.03629 0.17485 D13 0.00130 -0.00004 0.00000 -0.00140 -0.00141 -0.00012 D14 -2.97782 0.00061 0.00000 0.03204 0.03159 -2.94623 D15 2.98163 -0.00067 0.00000 -0.03282 -0.03245 2.94918 D16 0.00251 -0.00002 0.00000 0.00062 0.00056 0.00307 D17 0.26421 -0.00204 0.00000 -0.15023 -0.15024 0.11397 D18 2.25020 0.00118 0.00000 -0.09392 -0.09382 2.15638 D19 -2.52110 0.00206 0.00000 -0.17202 -0.17233 -2.69343 D20 -2.71292 -0.00115 0.00000 -0.11610 -0.11598 -2.82890 D21 -0.72694 0.00207 0.00000 -0.05980 -0.05955 -0.78649 D22 0.78495 0.00295 0.00000 -0.13790 -0.13806 0.64688 D23 0.05402 -0.00008 0.00000 -0.00694 -0.00680 0.04722 D24 -3.11925 0.00025 0.00000 -0.00136 -0.00124 -3.12050 D25 3.03226 -0.00107 0.00000 -0.04271 -0.04290 2.98937 D26 -0.14101 -0.00074 0.00000 -0.03713 -0.03734 -0.17835 D27 -0.80237 -0.00298 0.00000 0.13588 0.13603 -0.66634 D28 0.73457 -0.00216 0.00000 0.05720 0.05686 0.79143 D29 2.72175 0.00101 0.00000 0.10684 0.10666 2.82841 D30 2.50486 -0.00207 0.00000 0.17217 0.17247 2.67733 D31 -2.24138 -0.00124 0.00000 0.09350 0.09329 -2.14809 D32 -0.25421 0.00193 0.00000 0.14313 0.14309 -0.11112 D33 -0.05576 0.00005 0.00000 0.00749 0.00743 -0.04833 D34 3.09123 0.00032 0.00000 0.01197 0.01196 3.10319 D35 3.11866 -0.00030 0.00000 0.00186 0.00180 3.12045 D36 -0.01753 -0.00004 0.00000 0.00635 0.00633 -0.01121 D37 0.81971 0.00067 0.00000 0.05978 0.05971 0.87942 D38 2.61702 0.00125 0.00000 0.05256 0.05265 2.66967 D39 -1.12054 -0.00054 0.00000 0.07390 0.07422 -1.04632 D40 2.95545 0.00118 0.00000 0.09567 0.09572 3.05117 D41 -1.53043 0.00176 0.00000 0.08845 0.08866 -1.44176 D42 1.01520 -0.00003 0.00000 0.10979 0.11023 1.12544 D43 -1.34212 0.00107 0.00000 0.04600 0.04489 -1.29723 D44 0.45519 0.00165 0.00000 0.03877 0.03782 0.49302 D45 3.00082 -0.00013 0.00000 0.06012 0.05939 3.06021 D46 -0.81939 -0.00071 0.00000 -0.05966 -0.05968 -0.87907 D47 -2.61526 -0.00126 0.00000 -0.05248 -0.05263 -2.66789 D48 1.12400 0.00056 0.00000 -0.07103 -0.07139 1.05262 D49 1.33923 -0.00116 0.00000 -0.04789 -0.04684 1.29239 D50 -0.45664 -0.00170 0.00000 -0.04071 -0.03979 -0.49643 D51 -3.00056 0.00011 0.00000 -0.05927 -0.05855 -3.05911 D52 -2.95579 -0.00121 0.00000 -0.09488 -0.09491 -3.05071 D53 1.53152 -0.00176 0.00000 -0.08770 -0.08786 1.44366 D54 -1.01240 0.00006 0.00000 -0.10626 -0.10662 -1.11902 Item Value Threshold Converged? Maximum Force 0.017133 0.000450 NO RMS Force 0.002902 0.000300 NO Maximum Displacement 0.351698 0.001800 NO RMS Displacement 0.081231 0.001200 NO Predicted change in Energy= 2.699981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.952650 -0.718990 -0.438620 2 6 0 -1.881904 -1.409908 0.026195 3 6 0 -0.728090 -0.728035 0.592897 4 6 0 -0.724897 0.721245 0.595048 5 6 0 -1.874764 1.410438 0.030665 6 6 0 -2.949117 0.726291 -0.436278 7 1 0 0.542969 -2.455267 0.638591 8 1 0 -3.832915 -1.226340 -0.831582 9 1 0 -1.861041 -2.499472 0.013369 10 6 0 0.424796 -1.410432 0.904005 11 6 0 0.434265 1.395464 0.905247 12 1 0 -1.848546 2.499947 0.021209 13 1 0 -3.826969 1.239280 -0.827262 14 1 0 1.141800 1.081556 1.667236 15 16 0 1.707304 0.005429 -0.475206 16 8 0 3.026706 0.002303 0.068785 17 8 0 1.334593 0.016691 -1.849539 18 1 0 1.142555 -1.097668 1.656337 19 1 0 0.557181 2.440401 0.642074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356436 0.000000 3 C 2.452097 1.455125 0.000000 4 C 2.847039 2.490797 1.449285 0.000000 5 C 2.432392 2.820359 2.490789 1.454548 0.000000 6 C 1.445286 2.432318 2.847319 2.451696 1.356587 7 H 4.049000 2.710685 2.144997 3.420469 4.599857 8 H 1.089352 2.139141 3.452156 3.935497 3.395648 9 H 2.136825 1.089840 2.181152 3.464418 3.909973 10 C 3.699714 2.468079 1.375355 2.441577 3.742728 11 C 4.212848 3.742657 2.440877 1.376391 2.469156 12 H 3.433954 3.910000 3.464407 2.180748 1.089865 13 H 2.179518 3.395566 3.935763 3.451692 2.139261 14 H 4.943796 4.247728 2.815193 2.182652 3.447635 15 S 4.716068 3.890628 2.758615 2.751988 3.880872 16 O 6.044041 5.107896 3.860904 3.855951 5.099874 17 O 4.573005 3.987407 3.282495 3.273210 3.972112 18 H 4.615512 3.449958 2.183312 2.814633 4.247072 19 H 4.844436 4.599273 3.419550 2.145095 2.710904 6 7 8 9 10 6 C 0.000000 7 H 4.844824 0.000000 8 H 2.179479 4.777032 0.000000 9 H 3.433895 2.484376 2.494613 0.000000 10 C 4.212509 1.084477 4.601549 2.684082 0.000000 11 C 3.700643 3.861483 5.300873 4.608081 2.805913 12 H 2.136915 5.536665 4.306992 4.999441 4.608523 13 H 1.089335 5.907179 2.465631 4.306948 5.300544 14 H 4.613739 3.731733 6.026464 4.957429 2.703076 15 S 4.712049 2.941300 5.686676 4.387063 2.356207 16 O 6.040671 3.540237 7.026708 5.491086 3.076255 17 O 4.566290 3.595558 5.411515 4.473654 3.232092 18 H 4.944456 1.799552 5.564315 3.699459 1.085819 19 H 4.049092 4.895690 5.906741 5.535830 3.862000 11 12 13 14 15 11 C 0.000000 12 H 2.685635 0.000000 13 H 4.602618 2.494662 0.000000 14 H 1.086173 3.696405 5.562020 0.000000 15 S 2.336338 4.371855 5.681066 2.463311 0.000000 16 O 3.059627 5.478009 7.021814 2.696795 1.427151 17 O 3.209432 4.449565 5.401990 3.679513 1.424020 18 H 2.698429 4.956124 6.027086 2.179251 2.465611 19 H 1.084555 2.485266 4.777281 1.799776 2.915507 16 17 18 19 16 O 0.000000 17 O 2.558012 0.000000 18 H 2.698200 3.683727 0.000000 19 H 3.517319 3.561864 3.726838 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 -2.861533 0.711404 0.446516 2 6 0 -1.803198 1.408685 -0.036853 3 6 0 -0.661779 0.734336 -0.636690 4 6 0 -0.656074 -0.714853 -0.652289 5 6 0 -1.791176 -1.411481 -0.067514 6 6 0 -2.855499 -0.733784 0.430756 7 1 0 0.604803 2.464435 -0.696201 8 1 0 -3.733242 1.213376 0.864651 9 1 0 -1.783969 2.498125 -0.014467 10 6 0 0.482290 1.421848 -0.968404 11 6 0 0.496690 -1.383894 -0.995758 12 1 0 -1.762817 -2.500977 -0.068727 13 1 0 -3.723037 -1.252084 0.837442 14 1 0 1.185616 -1.061598 -1.771179 15 16 0 1.799273 -0.004071 0.367269 16 8 0 3.105555 0.006670 -0.207421 17 8 0 1.458895 -0.028693 1.749792 18 1 0 1.182771 1.117431 -1.740194 19 1 0 0.627589 -2.430957 -0.745189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0178203 0.7022183 0.6565783 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 338.0791525140 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:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000195 0.005558 0.000296 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.414669611445E-02 A.U. after 17 cycles NFock= 16 Conv=0.97D-08 -V/T= 1.0001 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 0.000345586 -0.000647301 -0.000093643 2 6 -0.001479182 -0.000778805 0.000918518 3 6 -0.002182928 -0.003368628 -0.000622163 4 6 -0.001982014 0.003228292 -0.000755575 5 6 -0.001550981 0.000823035 0.000853998 6 6 0.000379139 0.000674844 -0.000056304 7 1 -0.000289151 -0.000320040 0.001184087 8 1 0.000062273 -0.000056308 -0.000184763 9 1 -0.000026239 -0.000040294 0.000074713 10 6 0.005612961 -0.000769503 -0.004149867 11 6 0.005154244 0.001082753 -0.003749373 12 1 -0.000029979 0.000039693 0.000062041 13 1 0.000065531 0.000057860 -0.000187321 14 1 -0.001011384 0.000499806 0.001281294 15 16 -0.000726841 -0.000265941 0.003071821 16 8 0.000170779 0.000005362 -0.000065771 17 8 -0.001071545 -0.000000027 -0.000128361 18 1 -0.001181144 -0.000594596 0.001381216 19 1 -0.000259125 0.000429799 0.001165454 ------------------------------------------------------------------- Cartesian Forces: Max 0.005612961 RMS 0.001634265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004941469 RMS 0.000858941 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05074 0.00649 0.00901 0.01151 0.01199 Eigenvalues --- 0.01345 0.01390 0.01893 0.02119 0.02268 Eigenvalues --- 0.02601 0.02728 0.02762 0.02989 0.03225 Eigenvalues --- 0.03788 0.03916 0.04776 0.04840 0.05404 Eigenvalues --- 0.05886 0.05955 0.06318 0.07466 0.09262 Eigenvalues --- 0.10941 0.11084 0.11107 0.13161 0.13547 Eigenvalues --- 0.15093 0.15513 0.16115 0.24176 0.25648 Eigenvalues --- 0.25727 0.26260 0.26459 0.27165 0.27239 Eigenvalues --- 0.27852 0.28121 0.38178 0.39010 0.47613 Eigenvalues --- 0.49215 0.51542 0.51622 0.51903 0.55114 Eigenvalues --- 0.68034 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D22 D30 1 -0.53889 -0.52503 0.26313 0.26090 -0.26061 D27 A31 A24 A28 D31 1 -0.25798 0.13192 0.10915 0.10712 -0.09901 RFO step: Lambda0=2.366062375D-04 Lambda=-4.81685748D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02067172 RMS(Int)= 0.00025118 Iteration 2 RMS(Cart)= 0.00028212 RMS(Int)= 0.00004455 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56329 0.00003 0.00000 -0.00229 -0.00229 2.56100 R2 2.73120 0.00120 0.00000 0.00434 0.00434 2.73554 R3 2.05858 0.00004 0.00000 0.00030 0.00030 2.05887 R4 2.74979 0.00074 0.00000 0.00300 0.00299 2.75278 R5 2.05950 0.00004 0.00000 0.00007 0.00007 2.05957 R6 2.73875 0.00494 0.00000 0.01646 0.01643 2.75518 R7 2.59904 0.00333 0.00000 0.00253 0.00251 2.60155 R8 2.74870 0.00083 0.00000 0.00349 0.00349 2.75218 R9 2.60100 0.00331 0.00000 0.00097 0.00097 2.60197 R10 2.56358 -0.00003 0.00000 -0.00248 -0.00248 2.56110 R11 2.05955 0.00004 0.00000 0.00006 0.00006 2.05961 R12 2.05854 0.00004 0.00000 0.00034 0.00034 2.05888 R13 2.04936 -0.00001 0.00000 -0.00144 -0.00144 2.04792 R14 4.45259 -0.00110 0.00000 0.02460 0.02462 4.47720 R15 2.05190 0.00000 0.00000 0.00066 0.00066 2.05256 R16 2.05257 0.00010 0.00000 0.00021 0.00021 2.05278 R17 4.41504 -0.00080 0.00000 0.04356 0.04356 4.45860 R18 2.04951 0.00010 0.00000 -0.00202 -0.00202 2.04749 R19 2.69692 0.00013 0.00000 -0.00161 -0.00161 2.69532 R20 2.69101 0.00040 0.00000 0.00034 0.00034 2.69135 A1 2.10235 0.00063 0.00000 0.00224 0.00218 2.10453 A2 2.12264 -0.00036 0.00000 -0.00003 0.00000 2.12264 A3 2.05816 -0.00027 0.00000 -0.00220 -0.00217 2.05598 A4 2.11846 -0.00025 0.00000 0.00012 0.00004 2.11850 A5 2.11801 0.00014 0.00000 0.00144 0.00146 2.11948 A6 2.04641 0.00012 0.00000 -0.00136 -0.00134 2.04508 A7 2.06114 -0.00036 0.00000 -0.00140 -0.00144 2.05970 A8 2.11796 0.00050 0.00000 0.00117 0.00124 2.11920 A9 2.08745 -0.00015 0.00000 0.00159 0.00153 2.08899 A10 2.06179 -0.00035 0.00000 -0.00171 -0.00176 2.06002 A11 2.08522 -0.00011 0.00000 0.00233 0.00228 2.08750 A12 2.11895 0.00045 0.00000 0.00102 0.00108 2.12004 A13 2.11843 -0.00026 0.00000 0.00012 0.00005 2.11848 A14 2.04656 0.00014 0.00000 -0.00147 -0.00145 2.04511 A15 2.11790 0.00013 0.00000 0.00153 0.00155 2.11945 A16 2.10227 0.00062 0.00000 0.00231 0.00226 2.10453 A17 2.05824 -0.00027 0.00000 -0.00226 -0.00224 2.05600 A18 2.12263 -0.00036 0.00000 -0.00004 -0.00001 2.12263 A19 2.11064 0.00001 0.00000 0.00859 0.00854 2.11919 A20 1.59651 -0.00047 0.00000 -0.00817 -0.00824 1.58827 A21 2.17477 -0.00030 0.00000 -0.00823 -0.00827 2.16650 A22 1.95667 0.00143 0.00000 0.02238 0.02232 1.97899 A23 1.95525 -0.00015 0.00000 -0.00600 -0.00608 1.94917 A24 1.44313 0.00050 0.00000 0.00263 0.00263 1.44576 A25 2.17139 -0.00030 0.00000 -0.00860 -0.00868 2.16271 A26 1.60509 -0.00056 0.00000 -0.01277 -0.01281 1.59228 A27 2.10914 0.00003 0.00000 0.01061 0.01062 2.11975 A28 1.45818 0.00039 0.00000 -0.00474 -0.00481 1.45338 A29 1.95503 -0.00016 0.00000 -0.00436 -0.00432 1.95071 A30 1.94776 0.00150 0.00000 0.02343 0.02339 1.97115 A31 1.28186 0.00247 0.00000 -0.00383 -0.00388 1.27798 A32 1.85332 -0.00026 0.00000 0.01129 0.01130 1.86462 A33 2.01221 -0.00103 0.00000 -0.01830 -0.01846 1.99375 A34 1.85441 -0.00027 0.00000 0.01031 0.01032 1.86474 A35 2.00747 -0.00103 0.00000 -0.01772 -0.01789 1.98958 A36 2.22668 0.00079 0.00000 0.01161 0.01171 2.23839 D1 0.04803 -0.00028 0.00000 -0.02088 -0.02091 0.02712 D2 -3.12062 0.00001 0.00000 -0.01202 -0.01204 -3.13266 D3 -3.10368 -0.00030 0.00000 -0.01974 -0.01975 -3.12344 D4 0.01085 -0.00002 0.00000 -0.01088 -0.01088 -0.00003 D5 0.00016 0.00000 0.00000 -0.00059 -0.00060 -0.00044 D6 3.13218 -0.00002 0.00000 0.00072 0.00073 3.13291 D7 -3.13168 0.00002 0.00000 -0.00171 -0.00172 -3.13340 D8 0.00034 0.00000 0.00000 -0.00040 -0.00040 -0.00005 D9 -0.04696 0.00031 0.00000 0.02158 0.02156 -0.02540 D10 -2.99273 0.00039 0.00000 0.01348 0.01347 -2.97926 D11 3.12063 0.00003 0.00000 0.01303 0.01301 3.13364 D12 0.17485 0.00011 0.00000 0.00492 0.00492 0.17978 D13 -0.00012 -0.00001 0.00000 -0.00152 -0.00153 -0.00165 D14 -2.94623 -0.00002 0.00000 -0.01084 -0.01086 -2.95709 D15 2.94918 -0.00001 0.00000 0.00639 0.00639 2.95557 D16 0.00307 -0.00002 0.00000 -0.00293 -0.00295 0.00012 D17 0.11397 -0.00045 0.00000 -0.02685 -0.02687 0.08710 D18 2.15638 0.00096 0.00000 -0.00245 -0.00249 2.15389 D19 -2.69343 0.00127 0.00000 -0.00434 -0.00436 -2.69779 D20 -2.82890 -0.00035 0.00000 -0.03474 -0.03476 -2.86367 D21 -0.78649 0.00107 0.00000 -0.01034 -0.01038 -0.79688 D22 0.64688 0.00137 0.00000 -0.01224 -0.01225 0.63463 D23 0.04722 -0.00029 0.00000 -0.01952 -0.01950 0.02773 D24 -3.12050 -0.00003 0.00000 -0.01153 -0.01152 -3.13201 D25 2.98937 -0.00035 0.00000 -0.00987 -0.00985 2.97952 D26 -0.17835 -0.00008 0.00000 -0.00187 -0.00187 -0.18022 D27 -0.66634 -0.00124 0.00000 0.02374 0.02371 -0.64262 D28 0.79143 -0.00113 0.00000 0.00961 0.00965 0.80108 D29 2.82841 0.00032 0.00000 0.03287 0.03290 2.86130 D30 2.67733 -0.00116 0.00000 0.01441 0.01437 2.69170 D31 -2.14809 -0.00105 0.00000 0.00028 0.00031 -2.14779 D32 -0.11112 0.00040 0.00000 0.02354 0.02355 -0.08756 D33 -0.04833 0.00028 0.00000 0.02096 0.02099 -0.02735 D34 3.10319 0.00030 0.00000 0.01961 0.01962 3.12281 D35 3.12045 0.00000 0.00000 0.01269 0.01271 3.13316 D36 -0.01121 0.00002 0.00000 0.01134 0.01134 0.00014 D37 0.87942 -0.00011 0.00000 0.00848 0.00849 0.88791 D38 2.66967 0.00024 0.00000 0.01590 0.01591 2.68558 D39 -1.04632 -0.00008 0.00000 0.02715 0.02705 -1.01927 D40 3.05117 0.00010 0.00000 0.02088 0.02090 3.07207 D41 -1.44176 0.00045 0.00000 0.02830 0.02832 -1.41344 D42 1.12544 0.00013 0.00000 0.03955 0.03946 1.16490 D43 -1.29723 0.00015 0.00000 0.01581 0.01586 -1.28137 D44 0.49302 0.00050 0.00000 0.02323 0.02328 0.51629 D45 3.06021 0.00018 0.00000 0.03448 0.03442 3.09464 D46 -0.87907 0.00012 0.00000 -0.00929 -0.00934 -0.88841 D47 -2.66789 -0.00024 0.00000 -0.01800 -0.01804 -2.68592 D48 1.05262 0.00007 0.00000 -0.02863 -0.02856 1.02406 D49 1.29239 -0.00013 0.00000 -0.01633 -0.01633 1.27606 D50 -0.49643 -0.00049 0.00000 -0.02503 -0.02503 -0.52145 D51 -3.05911 -0.00017 0.00000 -0.03566 -0.03555 -3.09466 D52 -3.05071 -0.00010 0.00000 -0.02207 -0.02211 -3.07282 D53 1.44366 -0.00046 0.00000 -0.03078 -0.03081 1.41285 D54 -1.11902 -0.00015 0.00000 -0.04141 -0.04134 -1.16036 Item Value Threshold Converged? Maximum Force 0.004941 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.098782 0.001800 NO RMS Displacement 0.020698 0.001200 NO Predicted change in Energy=-1.272408D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942413 -0.720053 -0.450774 2 6 0 -1.881865 -1.412464 0.031345 3 6 0 -0.724110 -0.731360 0.594992 4 6 0 -0.721677 0.726615 0.597877 5 6 0 -1.875767 1.414080 0.035252 6 6 0 -2.939203 0.727526 -0.449021 7 1 0 0.541929 -2.467918 0.677067 8 1 0 -3.817383 -1.225739 -0.857885 9 1 0 -1.865997 -2.502224 0.029210 10 6 0 0.427961 -1.415795 0.910488 11 6 0 0.433866 1.404277 0.916244 12 1 0 -1.855283 2.503786 0.036183 13 1 0 -3.811892 1.238092 -0.854947 14 1 0 1.142187 1.073573 1.670520 15 16 0 1.704628 0.002699 -0.493529 16 8 0 3.036179 0.000174 0.017645 17 8 0 1.282319 0.012931 -1.853639 18 1 0 1.143593 -1.091362 1.660406 19 1 0 0.554204 2.456095 0.685736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355224 0.000000 3 C 2.452472 1.456707 0.000000 4 C 2.850296 2.498530 1.457980 0.000000 5 C 2.434847 2.826553 2.498507 1.456392 0.000000 6 C 1.447584 2.434804 2.850429 2.452227 1.355276 7 H 4.058040 2.721345 2.150633 3.436278 4.618126 8 H 1.089509 2.138183 3.453056 3.938823 3.396500 9 H 2.136631 1.089878 2.181736 3.472499 3.916322 10 C 3.700880 2.471478 1.376683 2.451389 3.752518 11 C 4.216726 3.752291 2.450522 1.376904 2.471972 12 H 3.436876 3.916342 3.472461 2.181490 1.089898 13 H 2.180294 3.396463 3.938967 3.452787 2.138225 14 H 4.939730 4.244074 2.810269 2.178286 3.449360 15 S 4.703104 3.891158 2.760886 2.757204 3.884692 16 O 6.040009 5.116922 3.874048 3.871158 5.111424 17 O 4.511503 3.949301 3.252003 3.245809 3.937593 18 H 4.614152 3.451137 2.180143 2.813048 4.246752 19 H 4.858591 4.618269 3.435433 2.150976 2.722808 6 7 8 9 10 6 C 0.000000 7 H 4.857696 0.000000 8 H 2.180279 4.785675 0.000000 9 H 3.436825 2.493793 2.494847 0.000000 10 C 4.216619 1.083714 4.602848 2.686861 0.000000 11 C 3.701288 3.881079 5.304492 4.619194 2.820083 12 H 2.136680 5.556545 4.307964 5.006026 4.619602 13 H 1.089513 5.919233 2.463838 4.307923 5.304359 14 H 4.611934 3.726851 6.023039 4.952716 2.699022 15 S 4.700268 2.970877 5.668723 4.392864 2.369233 16 O 6.037549 3.570378 7.017174 5.503950 3.099183 17 O 4.506090 3.620396 5.341610 4.447812 3.226699 18 H 4.942394 1.795512 5.565172 3.702562 1.086169 19 H 4.059497 4.924036 5.920257 5.556378 3.880462 11 12 13 14 15 11 C 0.000000 12 H 2.687681 0.000000 13 H 4.603390 2.494878 0.000000 14 H 1.086284 3.701538 5.563088 0.000000 15 S 2.359389 4.382806 5.664698 2.479157 0.000000 16 O 3.090472 5.494981 7.013553 2.733384 1.426301 17 O 3.213716 4.429484 5.333797 3.682973 1.424201 18 H 2.699204 4.955446 6.025794 2.164959 2.480154 19 H 1.083484 2.495961 4.787487 1.796355 2.955215 16 17 18 19 16 O 0.000000 17 O 2.564740 0.000000 18 H 2.733495 3.686085 0.000000 19 H 3.555009 3.598281 3.725830 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 -2.847261 0.716440 0.454900 2 6 0 -1.799931 1.412443 -0.050383 3 6 0 -0.656494 0.735490 -0.647278 4 6 0 -0.653052 -0.722444 -0.658313 5 6 0 -1.791834 -1.414030 -0.070127 6 6 0 -2.843021 -0.731105 0.445034 7 1 0 0.605735 2.473594 -0.752127 8 1 0 -3.711887 1.219093 0.887094 9 1 0 -1.784823 2.502188 -0.042610 10 6 0 0.486606 1.422676 -0.988385 11 6 0 0.494457 -1.397314 -1.009936 12 1 0 -1.770571 -2.503695 -0.077628 13 1 0 -3.704643 -1.244678 0.870347 14 1 0 1.182970 -1.061820 -1.780265 15 16 0 1.799885 -0.002425 0.374571 16 8 0 3.117898 0.004103 -0.170529 17 8 0 1.412576 -0.020548 1.744977 18 1 0 1.183027 1.103027 -1.758180 19 1 0 0.621443 -2.450283 -0.788425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9990679 0.7039880 0.6584056 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 337.8786796398 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:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002030 0.001549 0.000372 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.403710137766E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0001 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 0.000105180 -0.000013091 -0.000189833 2 6 -0.000160767 -0.000147050 0.000384610 3 6 0.001599236 -0.001799198 0.000376861 4 6 0.001489536 0.001575238 0.000168663 5 6 -0.000233674 0.000193342 0.000413102 6 6 0.000082868 0.000019853 -0.000162835 7 1 -0.000356319 0.000093289 -0.000136528 8 1 -0.000046466 -0.000011139 0.000093673 9 1 0.000014567 0.000005810 -0.000012276 10 6 -0.000870114 0.001290454 -0.001137369 11 6 -0.000800781 -0.001241280 -0.001009476 12 1 0.000020529 -0.000005512 -0.000035059 13 1 -0.000038112 0.000010311 0.000084035 14 1 -0.000150241 0.000230724 0.000210702 15 16 0.000585875 -0.000081109 0.000735367 16 8 -0.000147592 -0.000012698 -0.000019309 17 8 -0.000351435 -0.000030450 0.000121935 18 1 -0.000346575 -0.000143232 0.000173661 19 1 -0.000395715 0.000065739 -0.000059924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799198 RMS 0.000589456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001915429 RMS 0.000289338 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04924 0.00648 0.00870 0.01133 0.01199 Eigenvalues --- 0.01344 0.01388 0.01893 0.02141 0.02268 Eigenvalues --- 0.02627 0.02708 0.02762 0.02991 0.03223 Eigenvalues --- 0.03785 0.03922 0.04772 0.04812 0.05403 Eigenvalues --- 0.05777 0.05902 0.06306 0.07471 0.09263 Eigenvalues --- 0.10942 0.11084 0.11108 0.13200 0.13546 Eigenvalues --- 0.15092 0.15515 0.16140 0.24182 0.25648 Eigenvalues --- 0.25727 0.26260 0.26462 0.27175 0.27240 Eigenvalues --- 0.27853 0.28121 0.38274 0.38998 0.47712 Eigenvalues --- 0.49214 0.51543 0.51632 0.51950 0.55121 Eigenvalues --- 0.68030 Eigenvectors required to have negative eigenvalues: R14 R17 D19 D22 D30 1 -0.54128 -0.52794 0.25982 0.25757 -0.25616 D27 A31 A24 A28 R7 1 -0.25390 0.13234 0.11248 0.10979 0.10067 RFO step: Lambda0=2.021367599D-06 Lambda=-4.75949948D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00290697 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56100 0.00005 0.00000 -0.00048 -0.00047 2.56053 R2 2.73554 0.00013 0.00000 0.00048 0.00048 2.73601 R3 2.05887 0.00001 0.00000 0.00004 0.00004 2.05892 R4 2.75278 -0.00001 0.00000 0.00068 0.00068 2.75346 R5 2.05957 -0.00001 0.00000 -0.00001 -0.00001 2.05956 R6 2.75518 0.00081 0.00000 0.00292 0.00291 2.75809 R7 2.60155 -0.00192 0.00000 -0.00574 -0.00574 2.59581 R8 2.75218 0.00005 0.00000 0.00094 0.00094 2.75312 R9 2.60197 -0.00164 0.00000 -0.00564 -0.00565 2.59632 R10 2.56110 0.00004 0.00000 -0.00051 -0.00051 2.56059 R11 2.05961 -0.00001 0.00000 -0.00003 -0.00003 2.05958 R12 2.05888 0.00000 0.00000 0.00004 0.00004 2.05892 R13 2.04792 -0.00010 0.00000 0.00024 0.00024 2.04816 R14 4.47720 -0.00039 0.00000 0.00115 0.00116 4.47836 R15 2.05256 -0.00015 0.00000 -0.00004 -0.00004 2.05252 R16 2.05278 -0.00002 0.00000 -0.00002 -0.00002 2.05276 R17 4.45860 -0.00025 0.00000 0.00928 0.00928 4.46788 R18 2.04749 0.00003 0.00000 0.00048 0.00048 2.04797 R19 2.69532 -0.00014 0.00000 -0.00095 -0.00095 2.69437 R20 2.69135 -0.00001 0.00000 -0.00019 -0.00019 2.69116 A1 2.10453 0.00011 0.00000 0.00026 0.00026 2.10479 A2 2.12264 -0.00006 0.00000 0.00006 0.00005 2.12269 A3 2.05598 -0.00004 0.00000 -0.00029 -0.00030 2.05569 A4 2.11850 -0.00004 0.00000 0.00037 0.00037 2.11887 A5 2.11948 0.00003 0.00000 0.00011 0.00012 2.11959 A6 2.04508 0.00001 0.00000 -0.00048 -0.00048 2.04460 A7 2.05970 -0.00006 0.00000 -0.00050 -0.00050 2.05919 A8 2.11920 -0.00001 0.00000 0.00039 0.00040 2.11959 A9 2.08899 0.00007 0.00000 0.00053 0.00053 2.08952 A10 2.06002 -0.00004 0.00000 -0.00056 -0.00056 2.05946 A11 2.08750 0.00008 0.00000 0.00116 0.00115 2.08866 A12 2.12004 -0.00002 0.00000 0.00000 0.00000 2.12004 A13 2.11848 -0.00006 0.00000 0.00034 0.00034 2.11882 A14 2.04511 0.00003 0.00000 -0.00046 -0.00045 2.04465 A15 2.11945 0.00003 0.00000 0.00013 0.00013 2.11959 A16 2.10453 0.00009 0.00000 0.00025 0.00024 2.10477 A17 2.05600 -0.00004 0.00000 -0.00029 -0.00029 2.05571 A18 2.12263 -0.00005 0.00000 0.00007 0.00007 2.12269 A19 2.11919 -0.00018 0.00000 -0.00128 -0.00129 2.11790 A20 1.58827 0.00024 0.00000 0.00308 0.00309 1.59135 A21 2.16650 -0.00007 0.00000 -0.00058 -0.00058 2.16591 A22 1.97899 0.00009 0.00000 0.00140 0.00140 1.98039 A23 1.94917 0.00014 0.00000 0.00047 0.00047 1.94964 A24 1.44576 -0.00001 0.00000 -0.00056 -0.00056 1.44520 A25 2.16271 -0.00001 0.00000 0.00129 0.00129 2.16399 A26 1.59228 0.00015 0.00000 0.00100 0.00100 1.59329 A27 2.11975 -0.00018 0.00000 -0.00137 -0.00137 2.11838 A28 1.45338 -0.00001 0.00000 -0.00314 -0.00313 1.45024 A29 1.95071 0.00008 0.00000 -0.00046 -0.00046 1.95025 A30 1.97115 0.00021 0.00000 0.00407 0.00407 1.97522 A31 1.27798 -0.00006 0.00000 -0.00142 -0.00143 1.27655 A32 1.86462 0.00027 0.00000 0.00554 0.00554 1.87016 A33 1.99375 -0.00038 0.00000 -0.00856 -0.00858 1.98517 A34 1.86474 0.00022 0.00000 0.00478 0.00478 1.86952 A35 1.98958 -0.00030 0.00000 -0.00719 -0.00721 1.98237 A36 2.23839 0.00016 0.00000 0.00432 0.00434 2.24273 D1 0.02712 -0.00005 0.00000 -0.00352 -0.00352 0.02360 D2 -3.13266 -0.00004 0.00000 -0.00285 -0.00285 -3.13551 D3 -3.12344 0.00004 0.00000 0.00017 0.00017 -3.12327 D4 -0.00003 0.00006 0.00000 0.00083 0.00083 0.00080 D5 -0.00044 0.00001 0.00000 -0.00004 -0.00004 -0.00048 D6 3.13291 0.00008 0.00000 0.00318 0.00318 3.13608 D7 -3.13340 -0.00008 0.00000 -0.00359 -0.00359 -3.13699 D8 -0.00005 -0.00001 0.00000 -0.00037 -0.00037 -0.00043 D9 -0.02540 0.00004 0.00000 0.00343 0.00343 -0.02197 D10 -2.97926 -0.00003 0.00000 0.00080 0.00080 -2.97846 D11 3.13364 0.00003 0.00000 0.00279 0.00279 3.13642 D12 0.17978 -0.00004 0.00000 0.00015 0.00015 0.17993 D13 -0.00165 0.00001 0.00000 0.00006 0.00006 -0.00159 D14 -2.95709 -0.00007 0.00000 -0.00351 -0.00351 -2.96060 D15 2.95557 0.00007 0.00000 0.00263 0.00263 2.95820 D16 0.00012 -0.00001 0.00000 -0.00093 -0.00093 -0.00081 D17 0.08710 0.00000 0.00000 -0.00001 -0.00001 0.08710 D18 2.15389 0.00021 0.00000 0.00343 0.00343 2.15732 D19 -2.69779 0.00036 0.00000 0.00489 0.00489 -2.69289 D20 -2.86367 -0.00006 0.00000 -0.00258 -0.00258 -2.86624 D21 -0.79688 0.00015 0.00000 0.00086 0.00086 -0.79602 D22 0.63463 0.00031 0.00000 0.00232 0.00232 0.63695 D23 0.02773 -0.00006 0.00000 -0.00354 -0.00354 0.02418 D24 -3.13201 -0.00003 0.00000 -0.00234 -0.00234 -3.13435 D25 2.97952 0.00003 0.00000 0.00022 0.00022 2.97974 D26 -0.18022 0.00006 0.00000 0.00142 0.00142 -0.17880 D27 -0.64262 -0.00027 0.00000 0.00157 0.00157 -0.64105 D28 0.80108 -0.00017 0.00000 -0.00162 -0.00161 0.79947 D29 2.86130 0.00013 0.00000 0.00359 0.00359 2.86489 D30 2.69170 -0.00035 0.00000 -0.00206 -0.00206 2.68963 D31 -2.14779 -0.00026 0.00000 -0.00525 -0.00525 -2.15304 D32 -0.08756 0.00004 0.00000 -0.00005 -0.00005 -0.08761 D33 -0.02735 0.00005 0.00000 0.00361 0.00361 -0.02374 D34 3.12281 -0.00003 0.00000 0.00027 0.00027 3.12308 D35 3.13316 0.00002 0.00000 0.00236 0.00236 3.13552 D36 0.00014 -0.00006 0.00000 -0.00098 -0.00098 -0.00084 D37 0.88791 -0.00024 0.00000 -0.00273 -0.00272 0.88519 D38 2.68558 -0.00009 0.00000 0.00073 0.00073 2.68631 D39 -1.01927 0.00005 0.00000 0.00438 0.00436 -1.01490 D40 3.07207 -0.00029 0.00000 -0.00206 -0.00205 3.07002 D41 -1.41344 -0.00013 0.00000 0.00140 0.00140 -1.41204 D42 1.16490 0.00000 0.00000 0.00505 0.00503 1.16993 D43 -1.28137 -0.00014 0.00000 -0.00175 -0.00174 -1.28311 D44 0.51629 0.00002 0.00000 0.00171 0.00172 0.51801 D45 3.09464 0.00015 0.00000 0.00536 0.00535 3.09998 D46 -0.88841 0.00031 0.00000 0.00272 0.00271 -0.88569 D47 -2.68592 0.00009 0.00000 -0.00173 -0.00173 -2.68766 D48 1.02406 -0.00009 0.00000 -0.00611 -0.00609 1.01796 D49 1.27606 0.00027 0.00000 0.00406 0.00405 1.28011 D50 -0.52145 0.00005 0.00000 -0.00039 -0.00040 -0.52185 D51 -3.09466 -0.00012 0.00000 -0.00477 -0.00476 -3.09941 D52 -3.07282 0.00036 0.00000 0.00242 0.00241 -3.07041 D53 1.41285 0.00014 0.00000 -0.00203 -0.00204 1.41081 D54 -1.16036 -0.00003 0.00000 -0.00641 -0.00640 -1.16676 Item Value Threshold Converged? Maximum Force 0.001915 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.013973 0.001800 NO RMS Displacement 0.002908 0.001200 NO Predicted change in Energy=-2.280935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.941350 -0.720101 -0.451722 2 6 0 -1.881598 -1.412583 0.031336 3 6 0 -0.722102 -0.731921 0.592862 4 6 0 -0.719880 0.727593 0.596102 5 6 0 -1.876093 1.414536 0.035920 6 6 0 -2.938431 0.727731 -0.449643 7 1 0 0.538547 -2.468164 0.675563 8 1 0 -3.817330 -1.225598 -0.856953 9 1 0 -1.866766 -2.502354 0.031322 10 6 0 0.427068 -1.415383 0.907806 11 6 0 0.431895 1.405255 0.915214 12 1 0 -1.856856 2.504243 0.039063 13 1 0 -3.812179 1.237939 -0.853786 14 1 0 1.141157 1.075875 1.669166 15 16 0 1.711437 0.001081 -0.492260 16 8 0 3.043573 -0.000978 0.015979 17 8 0 1.280455 0.009569 -1.849551 18 1 0 1.141143 -1.092072 1.659662 19 1 0 0.548588 2.458266 0.687093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354973 0.000000 3 C 2.452827 1.457067 0.000000 4 C 2.851085 2.499781 1.459520 0.000000 5 C 2.435003 2.827128 2.499832 1.456888 0.000000 6 C 1.447836 2.434991 2.851231 2.452662 1.355004 7 H 4.054157 2.717791 2.147234 3.435523 4.616816 8 H 1.089532 2.138008 3.453421 3.939609 3.396458 9 H 2.136467 1.089872 2.181746 3.473742 3.916904 10 C 3.698375 2.469443 1.373645 2.450510 3.751424 11 C 4.214787 3.751493 2.450131 1.373915 2.469829 12 H 3.437061 3.916912 3.473776 2.181626 1.089881 13 H 2.180348 3.396447 3.939762 3.453251 2.138035 14 H 4.938680 4.244050 2.810390 2.176287 3.447605 15 S 4.708522 3.896473 2.763493 2.761096 3.891940 16 O 6.046089 5.123493 3.879095 3.876975 5.119296 17 O 4.506659 3.944468 3.244291 3.240079 3.936080 18 H 4.611188 3.448353 2.177028 2.811716 4.245390 19 H 4.855778 4.617282 3.435233 2.147677 2.718911 6 7 8 9 10 6 C 0.000000 7 H 4.854813 0.000000 8 H 2.180334 4.781866 0.000000 9 H 3.437040 2.490331 2.494762 0.000000 10 C 4.214521 1.083841 4.600576 2.685406 0.000000 11 C 3.698780 3.882290 5.302629 4.618930 2.820652 12 H 2.136500 5.555890 4.307901 5.006613 4.618928 13 H 1.089532 5.916328 2.463545 4.307882 5.302315 14 H 4.610163 3.729691 6.022014 4.953167 2.701104 15 S 4.706496 2.972651 5.674945 4.398279 2.369844 16 O 6.044187 3.577319 7.023794 5.510766 3.105157 17 O 4.502721 3.614662 5.338379 4.444371 3.218971 18 H 4.940018 1.795884 5.562160 3.699716 1.086149 19 H 4.055394 4.926453 5.917446 5.556233 3.881835 11 12 13 14 15 11 C 0.000000 12 H 2.685852 0.000000 13 H 4.601035 2.494793 0.000000 14 H 1.086272 3.699399 5.561213 0.000000 15 S 2.364300 4.390995 5.671936 2.480356 0.000000 16 O 3.099512 5.503714 7.020879 2.740771 1.425797 17 O 3.211217 4.430912 5.332482 3.679372 1.424098 18 H 2.700718 4.954576 6.023435 2.167969 2.480119 19 H 1.083738 2.491630 4.783283 1.796276 2.963250 16 17 18 19 16 O 0.000000 17 O 2.566885 0.000000 18 H 2.740697 3.680706 0.000000 19 H 3.566963 3.600876 3.728527 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 -2.847562 0.718953 0.453399 2 6 0 -1.800587 1.412960 -0.054682 3 6 0 -0.655684 0.734061 -0.647419 4 6 0 -0.653315 -0.725440 -0.654613 5 6 0 -1.794754 -1.414135 -0.066958 6 6 0 -2.844469 -0.728867 0.447379 7 1 0 0.602172 2.470802 -0.757611 8 1 0 -3.712999 1.223170 0.882192 9 1 0 -1.785931 2.502731 -0.052135 10 6 0 0.484970 1.418620 -0.989747 11 6 0 0.490052 -1.401987 -1.004811 12 1 0 -1.775432 -2.503825 -0.073502 13 1 0 -3.707543 -1.240349 0.872313 14 1 0 1.179799 -1.070439 -1.775727 15 16 0 1.804859 -0.001283 0.373313 16 8 0 3.123597 0.002432 -0.168734 17 8 0 1.408641 -0.013488 1.741128 18 1 0 1.179685 1.097476 -1.760433 19 1 0 0.612692 -2.455577 -0.782555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0015810 0.7032348 0.6573254 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 337.8557035200 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:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001568 -0.000042 0.000183 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401219300051E-02 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0001 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 0.000032050 -0.000139173 -0.000004901 2 6 -0.000232888 -0.000109470 0.000032875 3 6 -0.000374304 -0.000172945 -0.000187522 4 6 -0.000295196 0.000159563 -0.000219397 5 6 -0.000255473 0.000127059 0.000045431 6 6 0.000031530 0.000140350 -0.000003822 7 1 -0.000089809 0.000003348 -0.000160031 8 1 -0.000016371 -0.000008451 0.000027061 9 1 0.000011940 -0.000008235 -0.000040068 10 6 0.000493474 -0.000421484 0.000315402 11 6 0.000453873 0.000371125 0.000312810 12 1 0.000011564 0.000008841 -0.000040074 13 1 -0.000015371 0.000008304 0.000027432 14 1 0.000058926 0.000144004 0.000000408 15 16 0.000430435 -0.000010420 -0.000113254 16 8 -0.000034287 -0.000018896 0.000038361 17 8 -0.000055952 -0.000026610 0.000064911 18 1 -0.000012798 -0.000114311 0.000013199 19 1 -0.000141342 0.000067401 -0.000108819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493474 RMS 0.000179802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650603 RMS 0.000127978 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05016 0.00628 0.00876 0.01128 0.01199 Eigenvalues --- 0.01346 0.01404 0.01892 0.02259 0.02277 Eigenvalues --- 0.02442 0.02761 0.02845 0.03000 0.03169 Eigenvalues --- 0.03525 0.03797 0.04366 0.04792 0.05005 Eigenvalues --- 0.05404 0.05901 0.06304 0.07503 0.09257 Eigenvalues --- 0.10942 0.11084 0.11108 0.13234 0.13553 Eigenvalues --- 0.15092 0.15517 0.16148 0.24196 0.25648 Eigenvalues --- 0.25728 0.26260 0.26472 0.27206 0.27241 Eigenvalues --- 0.27855 0.28121 0.38518 0.39002 0.48067 Eigenvalues --- 0.49214 0.51550 0.51636 0.52126 0.55122 Eigenvalues --- 0.68018 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D22 D30 1 -0.55027 -0.54715 -0.24926 0.24550 -0.24491 D19 A31 A28 A24 R7 1 0.24273 0.12462 0.11611 0.11232 0.08694 RFO step: Lambda0=2.164246572D-07 Lambda=-2.17336402D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00487617 RMS(Int)= 0.00001381 Iteration 2 RMS(Cart)= 0.00001732 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56053 0.00000 0.00000 -0.00009 -0.00009 2.56043 R2 2.73601 0.00018 0.00000 0.00031 0.00031 2.73632 R3 2.05892 0.00001 0.00000 0.00001 0.00001 2.05893 R4 2.75346 0.00020 0.00000 0.00016 0.00016 2.75362 R5 2.05956 0.00001 0.00000 0.00002 0.00002 2.05958 R6 2.75809 0.00054 0.00000 0.00089 0.00089 2.75898 R7 2.59581 0.00065 0.00000 0.00350 0.00350 2.59932 R8 2.75312 0.00022 0.00000 0.00058 0.00058 2.75370 R9 2.59632 0.00063 0.00000 0.00215 0.00215 2.59847 R10 2.56059 0.00000 0.00000 -0.00017 -0.00017 2.56041 R11 2.05958 0.00001 0.00000 0.00001 0.00001 2.05959 R12 2.05892 0.00001 0.00000 0.00003 0.00003 2.05895 R13 2.04816 0.00002 0.00000 0.00025 0.00025 2.04841 R14 4.47836 0.00023 0.00000 -0.00451 -0.00451 4.47385 R15 2.05252 -0.00003 0.00000 -0.00049 -0.00049 2.05204 R16 2.05276 0.00000 0.00000 -0.00098 -0.00098 2.05177 R17 4.46788 0.00029 0.00000 0.01200 0.01201 4.47988 R18 2.04797 0.00007 0.00000 -0.00002 -0.00002 2.04794 R19 2.69437 -0.00002 0.00000 -0.00064 -0.00064 2.69372 R20 2.69116 -0.00005 0.00000 -0.00026 -0.00026 2.69090 A1 2.10479 0.00007 0.00000 0.00009 0.00008 2.10488 A2 2.12269 -0.00004 0.00000 0.00002 0.00002 2.12272 A3 2.05569 -0.00003 0.00000 -0.00010 -0.00010 2.05559 A4 2.11887 -0.00001 0.00000 0.00000 0.00000 2.11886 A5 2.11959 0.00000 0.00000 0.00007 0.00007 2.11966 A6 2.04460 0.00001 0.00000 -0.00006 -0.00006 2.04455 A7 2.05919 -0.00005 0.00000 0.00012 0.00011 2.05931 A8 2.11959 0.00007 0.00000 -0.00061 -0.00061 2.11898 A9 2.08952 -0.00002 0.00000 0.00120 0.00119 2.09071 A10 2.05946 -0.00006 0.00000 -0.00033 -0.00033 2.05913 A11 2.08866 0.00002 0.00000 0.00231 0.00230 2.09096 A12 2.12004 0.00004 0.00000 -0.00093 -0.00094 2.11910 A13 2.11882 -0.00001 0.00000 0.00008 0.00008 2.11890 A14 2.04465 0.00001 0.00000 -0.00016 -0.00016 2.04449 A15 2.11959 0.00000 0.00000 0.00009 0.00009 2.11968 A16 2.10477 0.00006 0.00000 0.00016 0.00016 2.10493 A17 2.05571 -0.00003 0.00000 -0.00014 -0.00014 2.05557 A18 2.12269 -0.00004 0.00000 0.00000 0.00000 2.12269 A19 2.11790 -0.00006 0.00000 -0.00246 -0.00247 2.11543 A20 1.59135 0.00001 0.00000 0.00297 0.00297 1.59432 A21 2.16591 0.00003 0.00000 -0.00029 -0.00030 2.16561 A22 1.98039 0.00005 0.00000 -0.00137 -0.00137 1.97902 A23 1.94964 0.00002 0.00000 0.00121 0.00121 1.95084 A24 1.44520 -0.00004 0.00000 0.00301 0.00301 1.44820 A25 2.16399 0.00006 0.00000 0.00141 0.00140 2.16540 A26 1.59329 -0.00001 0.00000 -0.00096 -0.00096 1.59232 A27 2.11838 -0.00008 0.00000 -0.00179 -0.00179 2.11659 A28 1.45024 -0.00007 0.00000 -0.00399 -0.00398 1.44626 A29 1.95025 0.00001 0.00000 0.00109 0.00110 1.95135 A30 1.97522 0.00013 0.00000 0.00343 0.00343 1.97864 A31 1.27655 0.00024 0.00000 0.00199 0.00198 1.27853 A32 1.87016 0.00003 0.00000 0.00621 0.00620 1.87636 A33 1.98517 -0.00018 0.00000 -0.00978 -0.00979 1.97538 A34 1.86952 0.00003 0.00000 0.00501 0.00500 1.87451 A35 1.98237 -0.00015 0.00000 -0.00722 -0.00723 1.97514 A36 2.24273 0.00009 0.00000 0.00330 0.00332 2.24605 D1 0.02360 0.00002 0.00000 -0.00242 -0.00242 0.02118 D2 -3.13551 0.00001 0.00000 -0.00195 -0.00195 -3.13746 D3 -3.12327 0.00003 0.00000 0.00095 0.00095 -3.12232 D4 0.00080 0.00002 0.00000 0.00142 0.00142 0.00222 D5 -0.00048 0.00000 0.00000 -0.00032 -0.00031 -0.00079 D6 3.13608 0.00001 0.00000 0.00275 0.00275 3.13883 D7 -3.13699 0.00000 0.00000 -0.00356 -0.00356 -3.14055 D8 -0.00043 0.00000 0.00000 -0.00049 -0.00049 -0.00092 D9 -0.02197 -0.00003 0.00000 0.00262 0.00261 -0.01935 D10 -2.97846 -0.00003 0.00000 -0.00185 -0.00185 -2.98031 D11 3.13642 -0.00002 0.00000 0.00216 0.00216 3.13858 D12 0.17993 -0.00002 0.00000 -0.00230 -0.00230 0.17763 D13 -0.00159 0.00001 0.00000 -0.00020 -0.00020 -0.00179 D14 -2.96060 0.00000 0.00000 -0.00636 -0.00636 -2.96696 D15 2.95820 0.00002 0.00000 0.00399 0.00399 2.96220 D16 -0.00081 0.00001 0.00000 -0.00217 -0.00217 -0.00298 D17 0.08710 0.00009 0.00000 0.00743 0.00744 0.09453 D18 2.15732 0.00013 0.00000 0.00697 0.00698 2.16430 D19 -2.69289 0.00009 0.00000 0.01265 0.01265 -2.68024 D20 -2.86624 0.00009 0.00000 0.00301 0.00301 -2.86323 D21 -0.79602 0.00014 0.00000 0.00254 0.00255 -0.79346 D22 0.63695 0.00009 0.00000 0.00823 0.00823 0.64518 D23 0.02418 0.00001 0.00000 -0.00247 -0.00247 0.02172 D24 -3.13435 0.00001 0.00000 -0.00156 -0.00155 -3.13591 D25 2.97974 0.00002 0.00000 0.00417 0.00416 2.98389 D26 -0.17880 0.00002 0.00000 0.00508 0.00507 -0.17373 D27 -0.64105 -0.00007 0.00000 0.00183 0.00184 -0.63921 D28 0.79947 -0.00016 0.00000 -0.00373 -0.00372 0.79575 D29 2.86489 -0.00004 0.00000 -0.00085 -0.00084 2.86405 D30 2.68963 -0.00008 0.00000 -0.00462 -0.00462 2.68501 D31 -2.15304 -0.00017 0.00000 -0.01019 -0.01018 -2.16322 D32 -0.08761 -0.00005 0.00000 -0.00730 -0.00730 -0.09491 D33 -0.02374 -0.00002 0.00000 0.00278 0.00278 -0.02096 D34 3.12308 -0.00002 0.00000 -0.00040 -0.00040 3.12268 D35 3.13552 -0.00002 0.00000 0.00184 0.00183 3.13736 D36 -0.00084 -0.00002 0.00000 -0.00135 -0.00135 -0.00219 D37 0.88519 -0.00006 0.00000 -0.00432 -0.00431 0.88088 D38 2.68631 0.00001 0.00000 0.00007 0.00008 2.68640 D39 -1.01490 -0.00002 0.00000 0.00128 0.00128 -1.01362 D40 3.07002 -0.00011 0.00000 -0.00596 -0.00596 3.06407 D41 -1.41204 -0.00003 0.00000 -0.00157 -0.00156 -1.41360 D42 1.16993 -0.00006 0.00000 -0.00036 -0.00036 1.16957 D43 -1.28311 -0.00010 0.00000 -0.00342 -0.00343 -1.28654 D44 0.51801 -0.00002 0.00000 0.00096 0.00097 0.51898 D45 3.09998 -0.00005 0.00000 0.00217 0.00216 3.10215 D46 -0.88569 0.00008 0.00000 0.00381 0.00381 -0.88189 D47 -2.68766 -0.00001 0.00000 -0.00215 -0.00216 -2.68981 D48 1.01796 -0.00002 0.00000 -0.00505 -0.00505 1.01292 D49 1.28011 0.00014 0.00000 0.00558 0.00558 1.28569 D50 -0.52185 0.00006 0.00000 -0.00038 -0.00038 -0.52223 D51 -3.09941 0.00005 0.00000 -0.00328 -0.00327 -3.10269 D52 -3.07041 0.00013 0.00000 0.00524 0.00524 -3.06518 D53 1.41081 0.00005 0.00000 -0.00072 -0.00073 1.41008 D54 -1.16676 0.00004 0.00000 -0.00362 -0.00362 -1.17038 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.018190 0.001800 NO RMS Displacement 0.004876 0.001200 NO Predicted change in Energy=-1.077551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942802 -0.720013 -0.451280 2 6 0 -1.882332 -1.412274 0.030377 3 6 0 -0.720997 -0.731301 0.587933 4 6 0 -0.719200 0.728684 0.591748 5 6 0 -1.878001 1.415218 0.035624 6 6 0 -2.940368 0.727983 -0.449015 7 1 0 0.538305 -2.469088 0.666914 8 1 0 -3.820449 -1.225663 -0.852708 9 1 0 -1.867906 -2.502060 0.031844 10 6 0 0.428966 -1.416901 0.903429 11 6 0 0.430962 1.409855 0.914092 12 1 0 -1.859900 2.504944 0.040414 13 1 0 -3.815958 1.237816 -0.849671 14 1 0 1.140355 1.082938 1.668242 15 16 0 1.720750 -0.001847 -0.487171 16 8 0 3.053198 -0.003084 0.019291 17 8 0 1.283625 0.003200 -1.842370 18 1 0 1.138862 -1.098403 1.660904 19 1 0 0.544168 2.462930 0.684575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354923 0.000000 3 C 2.452857 1.457152 0.000000 4 C 2.851497 2.500343 1.459991 0.000000 5 C 2.435177 2.827500 2.500249 1.457197 0.000000 6 C 1.447999 2.435150 2.851382 2.452912 1.354913 7 H 4.053113 2.716895 2.147553 3.436963 4.617888 8 H 1.089537 2.137981 3.453468 3.940009 3.396540 9 H 2.136470 1.089882 2.181794 3.474295 3.917293 10 C 3.699960 2.470696 1.375500 2.453358 3.754475 11 C 4.216973 3.754557 2.453149 1.375053 2.470434 12 H 3.437264 3.917295 3.474213 2.181803 1.089887 13 H 2.180415 3.396523 3.939912 3.453522 2.137965 14 H 4.941171 4.247979 2.814811 2.177677 3.447655 15 S 4.718661 3.903762 2.765877 2.766062 3.902870 16 O 6.057016 5.132777 3.885641 3.885123 5.131138 17 O 4.507865 3.941323 3.234868 3.234589 3.939103 18 H 4.611343 3.447426 2.178327 2.816689 4.249858 19 H 4.855950 4.618775 3.437018 2.147633 2.717672 6 7 8 9 10 6 C 0.000000 7 H 4.854660 0.000000 8 H 2.180422 4.780595 0.000000 9 H 3.437234 2.488825 2.494804 0.000000 10 C 4.216876 1.083970 4.601969 2.685675 0.000000 11 C 3.699848 3.888293 5.304906 4.622363 2.826777 12 H 2.136479 5.557416 4.307998 5.007017 4.622182 13 H 1.089547 5.916145 2.463485 4.307975 5.304739 14 H 4.610973 3.739253 6.024484 4.957786 2.709282 15 S 4.718064 2.969405 5.686495 4.404417 2.367457 16 O 6.056121 3.581241 7.035774 5.519267 3.109209 17 O 4.506535 3.600586 5.342387 4.440850 3.207264 18 H 4.942425 1.796514 5.561403 3.696585 1.085892 19 H 4.054264 4.932053 5.917672 5.558353 3.887706 11 12 13 14 15 11 C 0.000000 12 H 2.685252 0.000000 13 H 4.601824 2.494800 0.000000 14 H 1.085751 3.697763 5.561377 0.000000 15 S 2.370653 4.402658 5.685358 2.481818 0.000000 16 O 3.110175 5.516265 7.034219 2.749082 1.425456 17 O 3.209953 4.436817 5.339988 3.675698 1.423962 18 H 2.711127 4.960108 6.025873 2.181354 2.480979 19 H 1.083725 2.489227 4.781790 1.796501 2.971946 16 17 18 19 16 O 0.000000 17 O 2.568504 0.000000 18 H 2.749419 3.675244 0.000000 19 H 3.580372 3.603127 3.740318 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 -2.850981 0.723646 0.447718 2 6 0 -1.802008 1.413612 -0.061614 3 6 0 -0.655442 0.730056 -0.645934 4 6 0 -0.655197 -0.729935 -0.646206 5 6 0 -1.800631 -1.413888 -0.060020 6 6 0 -2.850049 -0.724352 0.448951 7 1 0 0.603266 2.466312 -0.760181 8 1 0 -3.717967 1.231199 0.869400 9 1 0 -1.786535 2.503375 -0.066114 10 6 0 0.487083 1.413670 -0.991345 11 6 0 0.485994 -1.413105 -0.995109 12 1 0 -1.783741 -2.503640 -0.062578 13 1 0 -3.716011 -1.232283 0.872305 14 1 0 1.176920 -1.088773 -1.767305 15 16 0 1.811320 0.000635 0.370485 16 8 0 3.130888 -0.000771 -0.168647 17 8 0 1.407709 -0.000655 1.736049 18 1 0 1.177785 1.092580 -1.765292 19 1 0 0.603769 -2.465738 -0.765864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056296 0.7016004 0.6549747 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 337.7320901809 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:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002845 -0.000041 0.000378 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401076648325E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0001 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 -0.000096140 0.000028158 0.000131859 2 6 0.000189164 0.000007418 -0.000158231 3 6 0.000963015 -0.000406995 0.000358800 4 6 0.000700097 0.000271931 0.000432438 5 6 0.000152730 0.000006696 -0.000159368 6 6 -0.000089553 -0.000020369 0.000119815 7 1 -0.000031321 0.000086662 -0.000096891 8 1 0.000018363 -0.000002270 -0.000035650 9 1 0.000019078 0.000003593 -0.000053562 10 6 -0.000998155 0.000603065 -0.000045182 11 6 -0.000666418 -0.000668221 -0.000204282 12 1 0.000008947 -0.000002599 -0.000037831 13 1 0.000016888 0.000001855 -0.000026964 14 1 0.000063471 0.000028503 -0.000029684 15 16 -0.000446605 0.000080715 0.000073601 16 8 -0.000013345 -0.000034461 0.000027051 17 8 0.000240201 -0.000021185 -0.000086630 18 1 0.000038362 0.000030380 -0.000127200 19 1 -0.000068777 0.000007124 -0.000082087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998155 RMS 0.000289202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001208973 RMS 0.000160444 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05087 0.00607 0.00821 0.01182 0.01199 Eigenvalues --- 0.01231 0.01357 0.01862 0.01896 0.02268 Eigenvalues --- 0.02609 0.02745 0.02765 0.02998 0.03109 Eigenvalues --- 0.03551 0.03798 0.04452 0.04823 0.05064 Eigenvalues --- 0.05406 0.05916 0.06328 0.07506 0.09256 Eigenvalues --- 0.10942 0.11084 0.11108 0.13265 0.13570 Eigenvalues --- 0.15094 0.15517 0.16160 0.24287 0.25648 Eigenvalues --- 0.25730 0.26261 0.26476 0.27211 0.27246 Eigenvalues --- 0.27857 0.28121 0.38471 0.39008 0.48796 Eigenvalues --- 0.49215 0.51555 0.51641 0.52393 0.55123 Eigenvalues --- 0.68130 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D30 D22 1 -0.56936 -0.52567 -0.26176 -0.24219 0.23340 D19 A31 A28 A24 R9 1 0.22006 0.12964 0.12406 0.10430 0.10220 RFO step: Lambda0=1.456138029D-07 Lambda=-1.40389292D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229042 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56043 0.00003 0.00000 -0.00009 -0.00009 2.56034 R2 2.73632 -0.00002 0.00000 -0.00011 -0.00011 2.73621 R3 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R4 2.75362 -0.00006 0.00000 0.00019 0.00019 2.75381 R5 2.05958 0.00000 0.00000 0.00001 0.00001 2.05959 R6 2.75898 -0.00014 0.00000 -0.00070 -0.00070 2.75828 R7 2.59932 -0.00121 0.00000 -0.00191 -0.00191 2.59741 R8 2.75370 -0.00003 0.00000 0.00001 0.00002 2.75372 R9 2.59847 -0.00096 0.00000 -0.00095 -0.00095 2.59753 R10 2.56041 0.00002 0.00000 -0.00006 -0.00006 2.56036 R11 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R12 2.05895 0.00000 0.00000 -0.00002 -0.00002 2.05892 R13 2.04841 -0.00007 0.00000 -0.00008 -0.00008 2.04832 R14 4.47385 -0.00016 0.00000 0.00238 0.00238 4.47623 R15 2.05204 -0.00005 0.00000 0.00004 0.00004 2.05208 R16 2.05177 0.00001 0.00000 0.00034 0.00034 2.05212 R17 4.47988 -0.00021 0.00000 -0.00579 -0.00579 4.47409 R18 2.04794 0.00002 0.00000 0.00031 0.00031 2.04825 R19 2.69372 0.00000 0.00000 0.00040 0.00040 2.69412 R20 2.69090 0.00001 0.00000 0.00008 0.00008 2.69098 A1 2.10488 -0.00001 0.00000 -0.00015 -0.00015 2.10473 A2 2.12272 0.00000 0.00000 0.00007 0.00007 2.12279 A3 2.05559 0.00001 0.00000 0.00008 0.00008 2.05567 A4 2.11886 0.00000 0.00000 0.00019 0.00019 2.11905 A5 2.11966 -0.00001 0.00000 -0.00013 -0.00012 2.11953 A6 2.04455 0.00000 0.00000 -0.00008 -0.00008 2.04447 A7 2.05931 0.00001 0.00000 -0.00017 -0.00017 2.05913 A8 2.11898 -0.00006 0.00000 -0.00045 -0.00045 2.11853 A9 2.09071 0.00005 0.00000 0.00013 0.00013 2.09084 A10 2.05913 0.00003 0.00000 0.00004 0.00003 2.05916 A11 2.09096 0.00001 0.00000 -0.00023 -0.00024 2.09072 A12 2.11910 -0.00005 0.00000 -0.00052 -0.00052 2.11858 A13 2.11890 -0.00001 0.00000 0.00015 0.00015 2.11905 A14 2.04449 0.00001 0.00000 -0.00001 -0.00001 2.04449 A15 2.11968 0.00000 0.00000 -0.00016 -0.00016 2.11952 A16 2.10493 -0.00002 0.00000 -0.00019 -0.00019 2.10474 A17 2.05557 0.00002 0.00000 0.00010 0.00010 2.05567 A18 2.12269 0.00001 0.00000 0.00008 0.00008 2.12278 A19 2.11543 0.00000 0.00000 0.00044 0.00043 2.11586 A20 1.59432 0.00006 0.00000 -0.00045 -0.00045 1.59388 A21 2.16561 0.00000 0.00000 0.00093 0.00092 2.16654 A22 1.97902 -0.00013 0.00000 -0.00073 -0.00073 1.97829 A23 1.95084 0.00003 0.00000 0.00000 0.00000 1.95084 A24 1.44820 -0.00002 0.00000 -0.00273 -0.00273 1.44547 A25 2.16540 -0.00001 0.00000 0.00087 0.00087 2.16627 A26 1.59232 0.00003 0.00000 0.00175 0.00175 1.59408 A27 2.11659 0.00000 0.00000 -0.00057 -0.00057 2.11602 A28 1.44626 0.00003 0.00000 0.00086 0.00086 1.44712 A29 1.95135 0.00001 0.00000 -0.00044 -0.00044 1.95091 A30 1.97864 -0.00008 0.00000 -0.00214 -0.00214 1.97650 A31 1.27853 -0.00024 0.00000 -0.00009 -0.00009 1.27843 A32 1.87636 0.00001 0.00000 -0.00401 -0.00401 1.87235 A33 1.97538 0.00013 0.00000 0.00540 0.00540 1.98078 A34 1.87451 0.00001 0.00000 -0.00320 -0.00321 1.87131 A35 1.97514 0.00018 0.00000 0.00453 0.00452 1.97966 A36 2.24605 -0.00014 0.00000 -0.00188 -0.00187 2.24418 D1 0.02118 0.00007 0.00000 0.00351 0.00351 0.02469 D2 -3.13746 0.00004 0.00000 0.00272 0.00272 -3.13474 D3 -3.12232 0.00001 0.00000 0.00150 0.00150 -3.12082 D4 0.00222 -0.00002 0.00000 0.00071 0.00071 0.00294 D5 -0.00079 0.00000 0.00000 0.00047 0.00047 -0.00032 D6 3.13883 -0.00005 0.00000 -0.00146 -0.00146 3.13737 D7 -3.14055 0.00006 0.00000 0.00240 0.00240 -3.13815 D8 -0.00092 0.00000 0.00000 0.00047 0.00047 -0.00045 D9 -0.01935 -0.00007 0.00000 -0.00407 -0.00407 -0.02343 D10 -2.98031 -0.00007 0.00000 -0.00099 -0.00099 -2.98130 D11 3.13858 -0.00004 0.00000 -0.00332 -0.00332 3.13527 D12 0.17763 -0.00004 0.00000 -0.00023 -0.00023 0.17739 D13 -0.00179 0.00001 0.00000 0.00084 0.00084 -0.00094 D14 -2.96696 0.00004 0.00000 0.00537 0.00537 -2.96159 D15 2.96220 -0.00001 0.00000 -0.00225 -0.00225 2.95995 D16 -0.00298 0.00002 0.00000 0.00228 0.00228 -0.00070 D17 0.09453 0.00000 0.00000 -0.00213 -0.00213 0.09240 D18 2.16430 -0.00012 0.00000 -0.00319 -0.00319 2.16111 D19 -2.68024 -0.00010 0.00000 -0.00686 -0.00686 -2.68710 D20 -2.86323 0.00001 0.00000 0.00104 0.00104 -2.86219 D21 -0.79346 -0.00011 0.00000 -0.00002 -0.00002 -0.79348 D22 0.64518 -0.00009 0.00000 -0.00369 -0.00369 0.64149 D23 0.02172 0.00006 0.00000 0.00301 0.00301 0.02473 D24 -3.13591 0.00003 0.00000 0.00219 0.00219 -3.13372 D25 2.98389 0.00003 0.00000 -0.00157 -0.00157 2.98233 D26 -0.17373 0.00001 0.00000 -0.00239 -0.00239 -0.17612 D27 -0.63921 0.00003 0.00000 -0.00308 -0.00308 -0.64229 D28 0.79575 0.00009 0.00000 -0.00091 -0.00091 0.79484 D29 2.86405 0.00001 0.00000 -0.00250 -0.00250 2.86155 D30 2.68501 0.00005 0.00000 0.00155 0.00155 2.68657 D31 -2.16322 0.00011 0.00000 0.00372 0.00372 -2.15949 D32 -0.09491 0.00003 0.00000 0.00213 0.00213 -0.09278 D33 -0.02096 -0.00007 0.00000 -0.00376 -0.00376 -0.02471 D34 3.12268 -0.00001 0.00000 -0.00175 -0.00175 3.12093 D35 3.13736 -0.00004 0.00000 -0.00290 -0.00290 3.13446 D36 -0.00219 0.00002 0.00000 -0.00089 -0.00089 -0.00309 D37 0.88088 0.00001 0.00000 -0.00015 -0.00015 0.88073 D38 2.68640 -0.00004 0.00000 -0.00268 -0.00268 2.68372 D39 -1.01362 -0.00008 0.00000 -0.00417 -0.00418 -1.01780 D40 3.06407 0.00000 0.00000 -0.00014 -0.00014 3.06392 D41 -1.41360 -0.00005 0.00000 -0.00267 -0.00267 -1.41627 D42 1.16957 -0.00009 0.00000 -0.00416 -0.00417 1.16540 D43 -1.28654 0.00002 0.00000 -0.00130 -0.00130 -1.28784 D44 0.51898 -0.00003 0.00000 -0.00383 -0.00383 0.51515 D45 3.10215 -0.00007 0.00000 -0.00532 -0.00532 3.09682 D46 -0.88189 0.00004 0.00000 0.00092 0.00091 -0.88097 D47 -2.68981 0.00008 0.00000 0.00449 0.00449 -2.68533 D48 1.01292 0.00007 0.00000 0.00605 0.00605 1.01897 D49 1.28569 0.00002 0.00000 0.00151 0.00151 1.28720 D50 -0.52223 0.00007 0.00000 0.00508 0.00508 -0.51715 D51 -3.10269 0.00006 0.00000 0.00664 0.00665 -3.09604 D52 -3.06518 0.00004 0.00000 0.00132 0.00132 -3.06386 D53 1.41008 0.00009 0.00000 0.00490 0.00489 1.41497 D54 -1.17038 0.00008 0.00000 0.00645 0.00646 -1.16392 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.010061 0.001800 NO RMS Displacement 0.002291 0.001200 NO Predicted change in Energy=-6.946720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943196 -0.719992 -0.450206 2 6 0 -1.882024 -1.412234 0.029790 3 6 0 -0.721788 -0.731572 0.590267 4 6 0 -0.719814 0.728043 0.594058 5 6 0 -1.877619 1.414758 0.036064 6 6 0 -2.940860 0.727945 -0.447169 7 1 0 0.537099 -2.468883 0.667522 8 1 0 -3.820493 -1.225557 -0.852491 9 1 0 -1.866444 -2.502010 0.028369 10 6 0 0.427366 -1.416950 0.904783 11 6 0 0.431096 1.408556 0.912956 12 1 0 -1.858433 2.504477 0.038970 13 1 0 -3.816339 1.238024 -0.847719 14 1 0 1.141856 1.083495 1.666884 15 16 0 1.718401 -0.000912 -0.487655 16 8 0 3.049116 -0.002794 0.023938 17 8 0 1.288949 0.005026 -1.845347 18 1 0 1.140068 -1.097704 1.659336 19 1 0 0.544337 2.461219 0.680818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354873 0.000000 3 C 2.453033 1.457252 0.000000 4 C 2.851441 2.499983 1.459621 0.000000 5 C 2.434967 2.827002 2.499964 1.457205 0.000000 6 C 1.447941 2.434952 2.851446 2.452998 1.354883 7 H 4.052208 2.715763 2.146861 3.435922 4.616521 8 H 1.089532 2.137973 3.453627 3.939957 3.396402 9 H 2.136356 1.089888 2.181838 3.473903 3.916791 10 C 3.698977 2.469599 1.374488 2.452258 3.753159 11 C 4.216014 3.753314 2.452228 1.374551 2.469645 12 H 3.437034 3.916793 3.473889 2.181810 1.089892 13 H 2.180417 3.396390 3.939970 3.453588 2.137977 14 H 4.941890 4.248834 2.815447 2.177870 3.447686 15 S 4.716881 3.901621 2.765918 2.765208 3.899970 16 O 6.053676 5.128616 3.882211 3.881236 5.126629 17 O 4.514767 3.947130 3.243124 3.241694 3.943882 18 H 4.611494 3.447809 2.177950 2.815551 4.248989 19 H 4.854091 4.616785 3.435868 2.146976 2.716001 6 7 8 9 10 6 C 0.000000 7 H 4.853704 0.000000 8 H 2.180415 4.779634 0.000000 9 H 3.437021 2.487294 2.494705 0.000000 10 C 4.215839 1.083927 4.600972 2.684589 0.000000 11 C 3.699090 3.886645 5.303901 4.621008 2.825521 12 H 2.136363 5.555894 4.307846 5.006505 4.620833 13 H 1.089534 5.915196 2.463589 4.307839 5.303695 14 H 4.611313 3.739498 6.025269 4.958876 2.709893 15 S 4.716099 2.969982 5.684383 4.401464 2.368717 16 O 6.052747 3.578552 7.032411 5.514421 3.106333 17 O 4.513181 3.605554 5.348504 4.444384 3.213652 18 H 4.942098 1.796497 5.561724 3.697464 1.085916 19 H 4.052554 4.930126 5.915665 5.556185 3.886392 11 12 13 14 15 11 C 0.000000 12 H 2.684555 0.000000 13 H 4.601062 2.494699 0.000000 14 H 1.085933 3.697435 5.561547 0.000000 15 S 2.367587 4.398642 5.683130 2.479996 0.000000 16 O 3.104237 5.510959 7.030924 2.741703 1.425669 17 O 3.211549 4.438909 5.345981 3.677023 1.424006 18 H 2.709439 4.959062 6.025522 2.181212 2.479313 19 H 1.083887 2.487396 4.779972 1.796519 2.967465 16 17 18 19 16 O 0.000000 17 O 2.567582 0.000000 18 H 2.741865 3.677089 0.000000 19 H 3.574461 3.601227 3.738760 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 -2.851025 0.722185 0.449018 2 6 0 -1.801685 1.413238 -0.057944 3 6 0 -0.656230 0.731243 -0.646501 4 6 0 -0.655323 -0.728376 -0.648926 5 6 0 -1.799320 -1.413761 -0.061587 6 6 0 -2.849730 -0.725755 0.447327 7 1 0 0.601497 2.467611 -0.756788 8 1 0 -3.717687 1.228738 0.872551 9 1 0 -1.785348 2.503004 -0.057967 10 6 0 0.485185 1.415528 -0.990221 11 6 0 0.486829 -1.409987 -0.995747 12 1 0 -1.780937 -2.503495 -0.063915 13 1 0 -3.715295 -1.234848 0.870064 14 1 0 1.178796 -1.086133 -1.767467 15 16 0 1.809578 -0.000074 0.370982 16 8 0 3.127131 0.000403 -0.173615 17 8 0 1.414090 -0.004424 1.738960 18 1 0 1.178648 1.095072 -1.761991 19 1 0 0.605119 -2.462506 -0.765483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045269 0.7017699 0.6553742 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 337.7528284336 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:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000845 -0.000234 -0.000118 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400313482589E-02 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0001 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 -0.000069685 -0.000016523 0.000047962 2 6 -0.000005602 -0.000072479 0.000040805 3 6 0.000270547 -0.000287417 -0.000014145 4 6 0.000302759 0.000286766 -0.000013351 5 6 -0.000015005 0.000078149 0.000029774 6 6 -0.000063162 0.000018564 0.000035487 7 1 -0.000036549 0.000006050 -0.000036701 8 1 0.000012112 -0.000005252 -0.000029324 9 1 0.000006661 -0.000004538 -0.000022726 10 6 -0.000140377 0.000133267 0.000032199 11 6 -0.000136417 -0.000161783 -0.000018801 12 1 0.000000071 0.000005210 -0.000009968 13 1 0.000010072 0.000005208 -0.000023892 14 1 -0.000017864 0.000030750 0.000008654 15 16 -0.000061485 0.000037514 -0.000071719 16 8 -0.000027790 -0.000020576 0.000034608 17 8 0.000060220 -0.000017365 0.000003477 18 1 -0.000028584 -0.000039765 0.000019338 19 1 -0.000059920 0.000024220 -0.000011678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302759 RMS 0.000090918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256928 RMS 0.000044451 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04813 0.00592 0.00816 0.00924 0.01200 Eigenvalues --- 0.01208 0.01353 0.01736 0.01898 0.02269 Eigenvalues --- 0.02663 0.02762 0.02789 0.02999 0.03121 Eigenvalues --- 0.03597 0.03797 0.04477 0.04821 0.05038 Eigenvalues --- 0.05406 0.05911 0.06343 0.07515 0.09255 Eigenvalues --- 0.10942 0.11084 0.11108 0.13276 0.13563 Eigenvalues --- 0.15093 0.15517 0.16152 0.24301 0.25648 Eigenvalues --- 0.25731 0.26261 0.26482 0.27223 0.27253 Eigenvalues --- 0.27858 0.28121 0.38662 0.39027 0.49132 Eigenvalues --- 0.49217 0.51558 0.51640 0.52702 0.55122 Eigenvalues --- 0.68172 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D30 D22 1 -0.56106 -0.54061 -0.25687 -0.24335 0.23792 D19 A31 A28 A24 R9 1 0.22968 0.12673 0.11938 0.10786 0.08950 RFO step: Lambda0=1.840905502D-08 Lambda=-2.46921860D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240407 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56034 0.00006 0.00000 0.00015 0.00015 2.56048 R2 2.73621 0.00007 0.00000 0.00005 0.00005 2.73626 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05891 R4 2.75381 0.00005 0.00000 0.00009 0.00009 2.75390 R5 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R6 2.75828 0.00021 0.00000 0.00032 0.00032 2.75861 R7 2.59741 -0.00024 0.00000 -0.00076 -0.00076 2.59665 R8 2.75372 0.00006 0.00000 0.00019 0.00019 2.75391 R9 2.59753 -0.00026 0.00000 -0.00098 -0.00098 2.59655 R10 2.56036 0.00006 0.00000 0.00012 0.00012 2.56048 R11 2.05960 0.00001 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04832 0.00000 0.00000 0.00019 0.00019 2.04851 R14 4.47623 0.00001 0.00000 -0.00046 -0.00046 4.47577 R15 2.05208 -0.00002 0.00000 -0.00012 -0.00012 2.05197 R16 2.05212 -0.00001 0.00000 -0.00013 -0.00013 2.05199 R17 4.47409 0.00001 0.00000 0.00188 0.00188 4.47597 R18 2.04825 0.00002 0.00000 0.00019 0.00019 2.04844 R19 2.69412 -0.00001 0.00000 0.00001 0.00001 2.69413 R20 2.69098 -0.00002 0.00000 -0.00014 -0.00014 2.69084 A1 2.10473 0.00002 0.00000 0.00000 0.00000 2.10473 A2 2.12279 -0.00001 0.00000 -0.00005 -0.00005 2.12273 A3 2.05567 -0.00001 0.00000 0.00005 0.00005 2.05572 A4 2.11905 -0.00001 0.00000 0.00003 0.00003 2.11908 A5 2.11953 0.00000 0.00000 -0.00008 -0.00008 2.11945 A6 2.04447 0.00001 0.00000 0.00006 0.00006 2.04453 A7 2.05913 -0.00001 0.00000 -0.00003 -0.00003 2.05910 A8 2.11853 0.00001 0.00000 -0.00003 -0.00003 2.11850 A9 2.09084 0.00000 0.00000 0.00030 0.00030 2.09114 A10 2.05916 -0.00001 0.00000 -0.00008 -0.00008 2.05908 A11 2.09072 0.00001 0.00000 0.00050 0.00050 2.09121 A12 2.11858 0.00000 0.00000 -0.00009 -0.00009 2.11849 A13 2.11905 -0.00001 0.00000 0.00003 0.00003 2.11908 A14 2.04449 0.00001 0.00000 0.00004 0.00004 2.04453 A15 2.11952 0.00000 0.00000 -0.00008 -0.00008 2.11945 A16 2.10474 0.00002 0.00000 0.00000 0.00000 2.10474 A17 2.05567 0.00000 0.00000 0.00005 0.00005 2.05571 A18 2.12278 -0.00001 0.00000 -0.00005 -0.00005 2.12273 A19 2.11586 -0.00001 0.00000 -0.00077 -0.00077 2.11510 A20 1.59388 -0.00001 0.00000 0.00075 0.00075 1.59462 A21 2.16654 0.00000 0.00000 0.00065 0.00065 2.16718 A22 1.97829 0.00000 0.00000 -0.00079 -0.00079 1.97750 A23 1.95084 0.00000 0.00000 0.00011 0.00011 1.95096 A24 1.44547 0.00003 0.00000 0.00023 0.00022 1.44570 A25 2.16627 0.00000 0.00000 0.00064 0.00064 2.16691 A26 1.59408 -0.00001 0.00000 0.00032 0.00032 1.59439 A27 2.11602 -0.00002 0.00000 -0.00067 -0.00067 2.11535 A28 1.44712 0.00001 0.00000 -0.00168 -0.00168 1.44544 A29 1.95091 0.00001 0.00000 0.00021 0.00021 1.95112 A30 1.97650 0.00003 0.00000 0.00100 0.00100 1.97750 A31 1.27843 -0.00001 0.00000 0.00012 0.00011 1.27855 A32 1.87235 -0.00003 0.00000 -0.00134 -0.00134 1.87101 A33 1.98078 0.00002 0.00000 0.00070 0.00070 1.98147 A34 1.87131 -0.00001 0.00000 -0.00115 -0.00115 1.87016 A35 1.97966 0.00003 0.00000 0.00155 0.00155 1.98121 A36 2.24418 -0.00001 0.00000 0.00007 0.00007 2.24425 D1 0.02469 0.00001 0.00000 0.00122 0.00122 0.02591 D2 -3.13474 0.00001 0.00000 0.00136 0.00136 -3.13339 D3 -3.12082 -0.00002 0.00000 0.00022 0.00022 -3.12060 D4 0.00294 -0.00001 0.00000 0.00035 0.00035 0.00329 D5 -0.00032 0.00000 0.00000 0.00014 0.00014 -0.00018 D6 3.13737 -0.00002 0.00000 -0.00065 -0.00065 3.13672 D7 -3.13815 0.00002 0.00000 0.00111 0.00111 -3.13704 D8 -0.00045 0.00000 0.00000 0.00031 0.00031 -0.00014 D9 -0.02343 -0.00001 0.00000 -0.00157 -0.00157 -0.02500 D10 -2.98130 -0.00004 0.00000 -0.00314 -0.00314 -2.98444 D11 3.13527 -0.00001 0.00000 -0.00170 -0.00170 3.13357 D12 0.17739 -0.00004 0.00000 -0.00326 -0.00326 0.17413 D13 -0.00094 0.00001 0.00000 0.00062 0.00062 -0.00033 D14 -2.96159 -0.00002 0.00000 -0.00139 -0.00139 -2.96297 D15 2.95995 0.00004 0.00000 0.00212 0.00212 2.96206 D16 -0.00070 0.00001 0.00000 0.00011 0.00011 -0.00058 D17 0.09240 0.00002 0.00000 0.00268 0.00268 0.09508 D18 2.16111 0.00002 0.00000 0.00196 0.00196 2.16308 D19 -2.68710 0.00004 0.00000 0.00270 0.00270 -2.68440 D20 -2.86219 -0.00001 0.00000 0.00113 0.00113 -2.86106 D21 -0.79348 -0.00001 0.00000 0.00041 0.00041 -0.79307 D22 0.64149 0.00002 0.00000 0.00115 0.00115 0.64264 D23 0.02473 0.00000 0.00000 0.00069 0.00069 0.02542 D24 -3.13372 0.00000 0.00000 0.00057 0.00057 -3.13315 D25 2.98233 0.00003 0.00000 0.00279 0.00279 2.98512 D26 -0.17612 0.00003 0.00000 0.00267 0.00267 -0.17345 D27 -0.64229 -0.00001 0.00000 0.00076 0.00076 -0.64152 D28 0.79484 0.00000 0.00000 -0.00109 -0.00109 0.79374 D29 2.86155 0.00003 0.00000 0.00011 0.00011 2.86166 D30 2.68657 -0.00004 0.00000 -0.00131 -0.00131 2.68525 D31 -2.15949 -0.00003 0.00000 -0.00317 -0.00317 -2.16266 D32 -0.09278 0.00000 0.00000 -0.00197 -0.00197 -0.09475 D33 -0.02471 0.00000 0.00000 -0.00111 -0.00111 -0.02582 D34 3.12093 0.00002 0.00000 -0.00028 -0.00028 3.12065 D35 3.13446 0.00000 0.00000 -0.00098 -0.00098 3.13348 D36 -0.00309 0.00002 0.00000 -0.00016 -0.00016 -0.00324 D37 0.88073 0.00000 0.00000 -0.00109 -0.00109 0.87964 D38 2.68372 -0.00001 0.00000 -0.00198 -0.00198 2.68174 D39 -1.01780 -0.00003 0.00000 -0.00272 -0.00272 -1.02052 D40 3.06392 -0.00001 0.00000 -0.00182 -0.00182 3.06210 D41 -1.41627 -0.00002 0.00000 -0.00271 -0.00271 -1.41898 D42 1.16540 -0.00004 0.00000 -0.00345 -0.00345 1.16195 D43 -1.28784 0.00000 0.00000 -0.00163 -0.00163 -1.28946 D44 0.51515 -0.00001 0.00000 -0.00252 -0.00252 0.51264 D45 3.09682 -0.00003 0.00000 -0.00325 -0.00325 3.09357 D46 -0.88097 0.00000 0.00000 0.00116 0.00116 -0.87982 D47 -2.68533 0.00003 0.00000 0.00229 0.00229 -2.68303 D48 1.01897 0.00001 0.00000 0.00170 0.00170 1.02067 D49 1.28720 0.00000 0.00000 0.00186 0.00186 1.28906 D50 -0.51715 0.00003 0.00000 0.00299 0.00299 -0.51416 D51 -3.09604 0.00001 0.00000 0.00240 0.00240 -3.09364 D52 -3.06386 0.00001 0.00000 0.00142 0.00142 -3.06244 D53 1.41497 0.00004 0.00000 0.00256 0.00255 1.41753 D54 -1.16392 0.00003 0.00000 0.00197 0.00197 -1.16195 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.013578 0.001800 NO RMS Displacement 0.002404 0.001200 NO Predicted change in Energy=-1.225389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944500 -0.719935 -0.448463 2 6 0 -1.882045 -1.412114 0.028995 3 6 0 -0.721296 -0.731399 0.588470 4 6 0 -0.719393 0.728387 0.592231 5 6 0 -1.878193 1.414976 0.035890 6 6 0 -2.942478 0.728027 -0.445027 7 1 0 0.536430 -2.468671 0.665027 8 1 0 -3.822170 -1.225630 -0.849763 9 1 0 -1.865784 -2.501882 0.026050 10 6 0 0.427156 -1.416879 0.903570 11 6 0 0.430565 1.409296 0.911495 12 1 0 -1.858940 2.504698 0.038189 13 1 0 -3.818680 1.238067 -0.844038 14 1 0 1.141802 1.084947 1.665181 15 16 0 1.720889 -0.001531 -0.486653 16 8 0 3.049800 -0.003623 0.029616 17 8 0 1.296134 0.003059 -1.845749 18 1 0 1.139305 -1.098971 1.659122 19 1 0 0.542675 2.462114 0.679028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354950 0.000000 3 C 2.453161 1.457300 0.000000 4 C 2.851628 2.500148 1.459792 0.000000 5 C 2.435047 2.827101 2.500136 1.457305 0.000000 6 C 1.447967 2.435040 2.851612 2.453164 1.354948 7 H 4.051520 2.714751 2.146125 3.435633 4.616160 8 H 1.089529 2.138008 3.453723 3.940146 3.396502 9 H 2.136381 1.089893 2.181921 3.474105 3.916890 10 C 3.698890 2.469274 1.374087 2.452279 3.753253 11 C 4.215943 3.753309 2.452285 1.374034 2.469226 12 H 3.437081 3.916891 3.474099 2.181929 1.089894 13 H 2.180468 3.396498 3.940135 3.453726 2.138004 14 H 4.941958 4.249243 2.815946 2.177706 3.447300 15 S 4.720532 3.903431 2.766382 2.766179 3.902939 16 O 6.055848 5.129029 3.881126 3.880617 5.128116 17 O 4.523063 3.951987 3.245747 3.245334 3.951003 18 H 4.611187 3.447307 2.177899 2.816426 4.249719 19 H 4.853562 4.616433 3.435745 2.146197 2.714908 6 7 8 9 10 6 C 0.000000 7 H 4.853236 0.000000 8 H 2.180468 4.778822 0.000000 9 H 3.437076 2.485966 2.494657 0.000000 10 C 4.215895 1.084025 4.600818 2.684185 0.000000 11 C 3.698878 3.887234 5.303831 4.621098 2.826189 12 H 2.136378 5.555639 4.307908 5.006599 4.621027 13 H 1.089532 5.914741 2.463705 4.307908 5.303772 14 H 4.611043 3.740987 6.025340 4.959603 2.711070 15 S 4.720274 2.969191 5.688214 4.402141 2.368475 16 O 6.055410 3.577323 7.034954 5.514007 3.104730 17 O 4.522547 3.604247 5.357117 4.447031 3.214047 18 H 4.942299 1.796597 5.561186 3.696707 1.085855 19 H 4.051771 4.930809 5.915110 5.555926 3.887203 11 12 13 14 15 11 C 0.000000 12 H 2.684101 0.000000 13 H 4.600793 2.494646 0.000000 14 H 1.085866 3.696925 5.561116 0.000000 15 S 2.368584 4.401343 5.687807 2.479146 0.000000 16 O 3.103941 5.512484 7.034279 2.738706 1.425672 17 O 3.213893 4.445438 5.356304 3.677081 1.423931 18 H 2.711580 4.960175 6.025709 2.183928 2.479308 19 H 1.083990 2.486010 4.779063 1.796675 2.969266 16 17 18 19 16 O 0.000000 17 O 2.567563 0.000000 18 H 2.739537 3.677388 0.000000 19 H 3.575929 3.604046 3.741374 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 -2.852968 0.723457 0.446840 2 6 0 -1.802058 1.413429 -0.058546 3 6 0 -0.656310 0.730222 -0.645242 4 6 0 -0.655968 -0.729569 -0.645719 5 6 0 -1.801219 -1.413672 -0.059084 6 6 0 -2.852487 -0.724510 0.446659 7 1 0 0.600860 2.465982 -0.757108 8 1 0 -3.719847 1.230986 0.868750 9 1 0 -1.784635 2.503183 -0.058494 10 6 0 0.484614 1.413771 -0.990450 11 6 0 0.484984 -1.412417 -0.992009 12 1 0 -1.783124 -2.503416 -0.059376 13 1 0 -3.718975 -1.232719 0.868562 14 1 0 1.177527 -1.090523 -1.763938 15 16 0 1.811198 0.000191 0.370299 16 8 0 3.126819 -0.000291 -0.178957 17 8 0 1.420471 -0.000882 1.739573 18 1 0 1.177376 1.093404 -1.762801 19 1 0 0.601801 -2.464826 -0.760009 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055198 0.7010687 0.6545900 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 337.7127085023 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:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000752 -0.000278 0.000108 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400190995492E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0001 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 0.000053014 -0.000068477 0.000037172 2 6 -0.000089410 0.000005314 -0.000067827 3 6 -0.000043692 -0.000046594 -0.000024090 4 6 -0.000096217 0.000044200 -0.000003915 5 6 -0.000098090 -0.000003700 -0.000062500 6 6 0.000049465 0.000068352 0.000041066 7 1 0.000001597 -0.000009922 0.000024204 8 1 0.000002992 -0.000000229 -0.000005399 9 1 -0.000003176 0.000000996 0.000004997 10 6 0.000069702 -0.000151326 0.000067878 11 6 0.000112820 0.000116960 0.000064121 12 1 -0.000002531 -0.000001082 0.000004993 13 1 0.000003220 -0.000000005 -0.000005487 14 1 0.000008165 0.000019845 0.000019329 15 16 0.000019527 0.000024793 -0.000135205 16 8 -0.000005302 -0.000014783 0.000035845 17 8 0.000012238 -0.000009083 -0.000016662 18 1 0.000005556 0.000009849 0.000001996 19 1 0.000000122 0.000014893 0.000019486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151326 RMS 0.000050670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159450 RMS 0.000031730 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04822 0.00408 0.00715 0.00987 0.01200 Eigenvalues --- 0.01243 0.01352 0.01757 0.01901 0.02269 Eigenvalues --- 0.02603 0.02708 0.02763 0.03003 0.03129 Eigenvalues --- 0.03637 0.03802 0.04497 0.04835 0.05016 Eigenvalues --- 0.05408 0.05910 0.06328 0.07509 0.09262 Eigenvalues --- 0.10942 0.11084 0.11108 0.13327 0.13568 Eigenvalues --- 0.15095 0.15515 0.16157 0.24289 0.25648 Eigenvalues --- 0.25730 0.26261 0.26485 0.27228 0.27262 Eigenvalues --- 0.27859 0.28121 0.38675 0.39041 0.49213 Eigenvalues --- 0.49499 0.51559 0.51643 0.53184 0.55123 Eigenvalues --- 0.68156 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D22 D30 1 -0.57004 -0.54669 -0.25558 0.23280 -0.23024 D19 A31 A28 A24 R9 1 0.21445 0.12421 0.12421 0.10558 0.09229 RFO step: Lambda0=1.298665292D-07 Lambda=-7.70948933D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134509 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56048 -0.00006 0.00000 -0.00018 -0.00018 2.56031 R2 2.73626 0.00005 0.00000 0.00008 0.00008 2.73634 R3 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R4 2.75390 0.00005 0.00000 0.00011 0.00011 2.75400 R5 2.05960 0.00000 0.00000 0.00001 0.00001 2.05960 R6 2.75861 0.00014 0.00000 0.00008 0.00008 2.75868 R7 2.59665 0.00013 0.00000 0.00047 0.00047 2.59712 R8 2.75391 0.00005 0.00000 0.00008 0.00008 2.75399 R9 2.59655 0.00016 0.00000 0.00075 0.00075 2.59730 R10 2.56048 -0.00006 0.00000 -0.00016 -0.00016 2.56032 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R13 2.04851 0.00000 0.00000 -0.00006 -0.00006 2.04845 R14 4.47577 0.00008 0.00000 0.00001 0.00001 4.47578 R15 2.05197 0.00001 0.00000 0.00009 0.00009 2.05206 R16 2.05199 0.00001 0.00000 0.00004 0.00004 2.05203 R17 4.47597 0.00009 0.00000 -0.00122 -0.00122 4.47475 R18 2.04844 0.00001 0.00000 0.00010 0.00010 2.04855 R19 2.69413 0.00001 0.00000 0.00010 0.00010 2.69423 R20 2.69084 0.00001 0.00000 -0.00004 -0.00004 2.69080 A1 2.10473 0.00002 0.00000 0.00002 0.00002 2.10475 A2 2.12273 -0.00001 0.00000 0.00004 0.00004 2.12277 A3 2.05572 -0.00001 0.00000 -0.00006 -0.00006 2.05566 A4 2.11908 0.00000 0.00000 0.00000 0.00000 2.11908 A5 2.11945 0.00000 0.00000 0.00004 0.00004 2.11949 A6 2.04453 0.00000 0.00000 -0.00005 -0.00005 2.04448 A7 2.05910 -0.00002 0.00000 -0.00003 -0.00003 2.05907 A8 2.11850 0.00001 0.00000 -0.00012 -0.00012 2.11838 A9 2.09114 0.00001 0.00000 0.00021 0.00021 2.09135 A10 2.05908 -0.00002 0.00000 -0.00004 -0.00004 2.05905 A11 2.09121 0.00000 0.00000 0.00017 0.00017 2.09139 A12 2.11849 0.00002 0.00000 -0.00020 -0.00020 2.11829 A13 2.11908 0.00000 0.00000 0.00001 0.00001 2.11909 A14 2.04453 0.00000 0.00000 -0.00005 -0.00005 2.04448 A15 2.11945 0.00000 0.00000 0.00004 0.00004 2.11948 A16 2.10474 0.00002 0.00000 0.00001 0.00001 2.10475 A17 2.05571 -0.00001 0.00000 -0.00006 -0.00006 2.05566 A18 2.12273 -0.00001 0.00000 0.00004 0.00004 2.12277 A19 2.11510 0.00001 0.00000 0.00023 0.00023 2.11533 A20 1.59462 -0.00004 0.00000 -0.00032 -0.00032 1.59431 A21 2.16718 -0.00001 0.00000 -0.00033 -0.00033 2.16685 A22 1.97750 0.00003 0.00000 0.00090 0.00090 1.97840 A23 1.95096 -0.00001 0.00000 0.00002 0.00002 1.95098 A24 1.44570 0.00001 0.00000 -0.00042 -0.00042 1.44528 A25 2.16691 0.00000 0.00000 0.00045 0.00045 2.16736 A26 1.59439 -0.00004 0.00000 0.00040 0.00040 1.59479 A27 2.11535 0.00001 0.00000 -0.00050 -0.00050 2.11485 A28 1.44544 0.00002 0.00000 0.00069 0.00069 1.44613 A29 1.95112 -0.00001 0.00000 -0.00043 -0.00043 1.95069 A30 1.97750 0.00003 0.00000 0.00047 0.00047 1.97796 A31 1.27855 0.00005 0.00000 0.00063 0.00063 1.27918 A32 1.87101 -0.00004 0.00000 -0.00207 -0.00207 1.86894 A33 1.98147 0.00000 0.00000 0.00158 0.00158 1.98306 A34 1.87016 -0.00004 0.00000 -0.00140 -0.00140 1.86875 A35 1.98121 0.00002 0.00000 0.00136 0.00136 1.98257 A36 2.24425 0.00002 0.00000 0.00005 0.00005 2.24431 D1 0.02591 0.00000 0.00000 0.00047 0.00047 0.02638 D2 -3.13339 0.00000 0.00000 0.00021 0.00021 -3.13318 D3 -3.12060 0.00000 0.00000 0.00015 0.00015 -3.12045 D4 0.00329 -0.00001 0.00000 -0.00011 -0.00011 0.00318 D5 -0.00018 0.00000 0.00000 0.00045 0.00045 0.00027 D6 3.13672 0.00000 0.00000 0.00006 0.00006 3.13678 D7 -3.13704 0.00000 0.00000 0.00075 0.00075 -3.13629 D8 -0.00014 0.00000 0.00000 0.00036 0.00036 0.00023 D9 -0.02500 0.00000 0.00000 -0.00112 -0.00112 -0.02612 D10 -2.98444 -0.00001 0.00000 -0.00148 -0.00148 -2.98592 D11 3.13357 0.00000 0.00000 -0.00087 -0.00087 3.13269 D12 0.17413 0.00000 0.00000 -0.00123 -0.00123 0.17290 D13 -0.00033 0.00000 0.00000 0.00088 0.00088 0.00055 D14 -2.96297 0.00000 0.00000 0.00132 0.00132 -2.96165 D15 2.96206 0.00000 0.00000 0.00120 0.00120 2.96326 D16 -0.00058 0.00000 0.00000 0.00164 0.00164 0.00106 D17 0.09508 -0.00001 0.00000 -0.00093 -0.00093 0.09415 D18 2.16308 0.00000 0.00000 0.00003 0.00003 2.16310 D19 -2.68440 -0.00001 0.00000 -0.00067 -0.00067 -2.68507 D20 -2.86106 -0.00001 0.00000 -0.00127 -0.00127 -2.86234 D21 -0.79307 0.00000 0.00000 -0.00032 -0.00032 -0.79339 D22 0.64264 -0.00001 0.00000 -0.00101 -0.00101 0.64163 D23 0.02542 0.00000 0.00000 -0.00001 -0.00001 0.02541 D24 -3.13315 0.00000 0.00000 -0.00018 -0.00018 -3.13333 D25 2.98512 0.00000 0.00000 -0.00042 -0.00042 2.98470 D26 -0.17345 0.00000 0.00000 -0.00059 -0.00059 -0.17404 D27 -0.64152 -0.00001 0.00000 -0.00251 -0.00251 -0.64403 D28 0.79374 -0.00001 0.00000 -0.00143 -0.00143 0.79231 D29 2.86166 0.00000 0.00000 -0.00076 -0.00076 2.86090 D30 2.68525 0.00000 0.00000 -0.00207 -0.00207 2.68319 D31 -2.16266 0.00000 0.00000 -0.00099 -0.00099 -2.16366 D32 -0.09475 0.00001 0.00000 -0.00032 -0.00032 -0.09507 D33 -0.02582 0.00000 0.00000 -0.00067 -0.00067 -0.02649 D34 3.12065 0.00000 0.00000 -0.00027 -0.00027 3.12038 D35 3.13348 0.00000 0.00000 -0.00049 -0.00049 3.13298 D36 -0.00324 0.00001 0.00000 -0.00009 -0.00009 -0.00333 D37 0.87964 0.00002 0.00000 -0.00023 -0.00023 0.87940 D38 2.68174 0.00000 0.00000 -0.00110 -0.00110 2.68064 D39 -1.02052 -0.00002 0.00000 -0.00170 -0.00170 -1.02222 D40 3.06210 0.00002 0.00000 0.00016 0.00016 3.06226 D41 -1.41898 0.00000 0.00000 -0.00071 -0.00071 -1.41969 D42 1.16195 -0.00001 0.00000 -0.00131 -0.00131 1.16064 D43 -1.28946 0.00002 0.00000 0.00004 0.00004 -1.28943 D44 0.51264 0.00000 0.00000 -0.00083 -0.00083 0.51181 D45 3.09357 -0.00001 0.00000 -0.00143 -0.00143 3.09214 D46 -0.87982 -0.00002 0.00000 0.00079 0.00079 -0.87902 D47 -2.68303 0.00001 0.00000 0.00252 0.00252 -2.68051 D48 1.02067 0.00001 0.00000 0.00254 0.00254 1.02321 D49 1.28906 -0.00001 0.00000 0.00115 0.00115 1.29021 D50 -0.51416 0.00001 0.00000 0.00289 0.00289 -0.51128 D51 -3.09364 0.00001 0.00000 0.00290 0.00290 -3.09074 D52 -3.06244 -0.00002 0.00000 0.00099 0.00099 -3.06145 D53 1.41753 0.00001 0.00000 0.00272 0.00272 1.42025 D54 -1.16195 0.00001 0.00000 0.00273 0.00273 -1.15922 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006362 0.001800 NO RMS Displacement 0.001345 0.001200 NO Predicted change in Energy=-3.205304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944804 -0.719898 -0.448263 2 6 0 -1.881945 -1.412090 0.028013 3 6 0 -0.721261 -0.731457 0.587866 4 6 0 -0.719429 0.728368 0.591940 5 6 0 -1.878712 1.414990 0.036536 6 6 0 -2.943215 0.728103 -0.443751 7 1 0 0.536132 -2.469323 0.665788 8 1 0 -3.822469 -1.225503 -0.849701 9 1 0 -1.865257 -2.501851 0.024081 10 6 0 0.427138 -1.417327 0.903402 11 6 0 0.431079 1.409671 0.910087 12 1 0 -1.859575 2.504715 0.039219 13 1 0 -3.819858 1.238123 -0.841826 14 1 0 1.142420 1.086903 1.664385 15 16 0 1.721047 -0.001878 -0.486565 16 8 0 3.048757 -0.004660 0.032921 17 8 0 1.299501 0.002563 -1.846639 18 1 0 1.139247 -1.098957 1.658864 19 1 0 0.542480 2.462441 0.676813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354857 0.000000 3 C 2.453129 1.457356 0.000000 4 C 2.851630 2.500204 1.459832 0.000000 5 C 2.435021 2.827095 2.500179 1.457348 0.000000 6 C 1.448009 2.435012 2.851601 2.453137 1.354864 7 H 4.051976 2.715069 2.146459 3.436149 4.616852 8 H 1.089535 2.137950 3.453719 3.940153 3.396441 9 H 2.136325 1.089896 2.181944 3.474148 3.916884 10 C 3.699107 2.469453 1.374336 2.452678 3.753721 11 C 4.216250 3.753728 2.452783 1.374431 2.469465 12 H 3.437076 3.916885 3.474130 2.181935 1.089896 13 H 2.180472 3.396432 3.940123 3.453722 2.137954 14 H 4.942996 4.250820 2.817558 2.178340 3.447430 15 S 4.720930 3.903209 2.766144 2.766289 3.903770 16 O 6.055235 5.127642 3.879334 3.879312 5.127902 17 O 4.526756 3.954385 3.247934 3.248005 3.955039 18 H 4.611198 3.447511 2.177977 2.816402 4.249701 19 H 4.853270 4.616359 3.435977 2.146305 2.714642 6 7 8 9 10 6 C 0.000000 7 H 4.853913 0.000000 8 H 2.180472 4.779247 0.000000 9 H 3.437072 2.485864 2.494642 0.000000 10 C 4.216275 1.083991 4.601014 2.684116 0.000000 11 C 3.699091 3.888099 5.304118 4.621491 2.827009 12 H 2.136325 5.556353 4.307860 5.006592 4.621502 13 H 1.089535 5.915463 2.463640 4.307861 5.304169 14 H 4.611441 3.743198 6.026440 4.961439 2.713281 15 S 4.721234 2.969886 5.688559 4.401387 2.368481 16 O 6.055402 3.576083 7.034432 5.512130 3.102620 17 O 4.527156 3.606279 5.360653 4.448300 3.215561 18 H 4.942230 1.796622 5.561254 3.696982 1.085901 19 H 4.051378 4.931781 5.914724 5.555849 3.888090 11 12 13 14 15 11 C 0.000000 12 H 2.684144 0.000000 13 H 4.600988 2.494635 0.000000 14 H 1.085887 3.696394 5.561309 0.000000 15 S 2.367937 4.402308 5.689064 2.479282 0.000000 16 O 3.101934 5.512597 7.034740 2.736295 1.425723 17 O 3.214599 4.449380 5.361351 3.678010 1.423911 18 H 2.712081 4.960104 6.025622 2.185869 2.478898 19 H 1.084044 2.485595 4.778620 1.796477 2.969064 16 17 18 19 16 O 0.000000 17 O 2.567625 0.000000 18 H 2.736312 3.677986 0.000000 19 H 3.575278 3.604426 3.742206 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 -2.853288 0.724080 0.446333 2 6 0 -1.801799 1.413561 -0.058270 3 6 0 -0.656257 0.729861 -0.644933 4 6 0 -0.656291 -0.729971 -0.644875 5 6 0 -1.802196 -1.413534 -0.058782 6 6 0 -2.853563 -0.723929 0.445925 7 1 0 0.600901 2.465890 -0.759150 8 1 0 -3.720060 1.231941 0.868077 9 1 0 -1.783702 2.503306 -0.057873 10 6 0 0.484745 1.413366 -0.990961 11 6 0 0.485103 -1.413643 -0.989653 12 1 0 -1.784448 -2.503286 -0.058823 13 1 0 -3.720623 -1.231698 0.867188 14 1 0 1.177805 -1.093921 -1.762371 15 16 0 1.811196 0.000203 0.370362 16 8 0 3.125544 -0.000184 -0.182066 17 8 0 1.423686 0.000150 1.740529 18 1 0 1.177413 1.091948 -1.763027 19 1 0 0.601012 -2.465890 -0.756218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053281 0.7009199 0.6544164 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 337.6958408772 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:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000283 -0.000107 0.000059 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400193487854E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0001 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 -0.000033805 0.000027245 -0.000018937 2 6 0.000041251 -0.000022363 0.000037596 3 6 0.000092000 -0.000062158 0.000040195 4 6 0.000152774 0.000069064 -0.000012645 5 6 0.000049245 0.000019439 0.000017132 6 6 -0.000028701 -0.000025479 -0.000022248 7 1 0.000002747 0.000010221 -0.000014501 8 1 0.000000018 -0.000000480 -0.000001088 9 1 -0.000001758 -0.000000753 0.000005082 10 6 -0.000085830 0.000090904 -0.000006748 11 6 -0.000147575 -0.000055260 -0.000008110 12 1 -0.000003527 0.000000797 0.000007063 13 1 -0.000000243 0.000000614 -0.000001017 14 1 -0.000021394 -0.000037406 -0.000021920 15 16 0.000005588 0.000020759 -0.000012545 16 8 0.000002567 -0.000004644 -0.000007578 17 8 -0.000009659 -0.000005867 0.000001153 18 1 -0.000016753 -0.000016194 0.000012489 19 1 0.000003055 -0.000008438 0.000006627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152774 RMS 0.000041490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173741 RMS 0.000023483 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04908 0.00421 0.00772 0.00973 0.01201 Eigenvalues --- 0.01244 0.01353 0.01749 0.01911 0.02279 Eigenvalues --- 0.02481 0.02703 0.02763 0.03006 0.03130 Eigenvalues --- 0.03672 0.03825 0.04538 0.04821 0.05008 Eigenvalues --- 0.05401 0.05914 0.06267 0.07462 0.09266 Eigenvalues --- 0.10942 0.11084 0.11107 0.13288 0.13569 Eigenvalues --- 0.15095 0.15513 0.16157 0.24274 0.25649 Eigenvalues --- 0.25729 0.26261 0.26486 0.27229 0.27267 Eigenvalues --- 0.27859 0.28121 0.38608 0.39043 0.49213 Eigenvalues --- 0.49649 0.51561 0.51644 0.53595 0.55123 Eigenvalues --- 0.68109 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D22 D30 1 -0.56789 -0.55305 -0.24813 0.23949 -0.22105 D19 A31 A28 A24 D50 1 0.21632 0.12239 0.11832 0.10487 -0.09370 RFO step: Lambda0=1.131376158D-08 Lambda=-3.92763003D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082181 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56031 0.00004 0.00000 0.00010 0.00010 2.56041 R2 2.73634 0.00000 0.00000 -0.00006 -0.00006 2.73628 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75400 -0.00001 0.00000 -0.00009 -0.00009 2.75391 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75868 -0.00001 0.00000 0.00001 0.00001 2.75870 R7 2.59712 -0.00013 0.00000 -0.00014 -0.00014 2.59698 R8 2.75399 -0.00001 0.00000 -0.00009 -0.00009 2.75390 R9 2.59730 -0.00017 0.00000 -0.00028 -0.00028 2.59702 R10 2.56032 0.00004 0.00000 0.00009 0.00009 2.56041 R11 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04845 -0.00001 0.00000 0.00003 0.00003 2.04847 R14 4.47578 0.00000 0.00000 -0.00046 -0.00046 4.47532 R15 2.05206 -0.00001 0.00000 -0.00002 -0.00002 2.05203 R16 2.05203 -0.00002 0.00000 0.00002 0.00002 2.05205 R17 4.47475 -0.00001 0.00000 -0.00005 -0.00005 4.47471 R18 2.04855 -0.00001 0.00000 -0.00007 -0.00007 2.04848 R19 2.69423 0.00000 0.00000 -0.00003 -0.00003 2.69420 R20 2.69080 0.00000 0.00000 0.00003 0.00003 2.69084 A1 2.10475 -0.00001 0.00000 0.00001 0.00001 2.10476 A2 2.12277 0.00000 0.00000 -0.00003 -0.00003 2.12274 A3 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A4 2.11908 0.00000 0.00000 -0.00002 -0.00002 2.11906 A5 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11948 A6 2.04448 0.00000 0.00000 0.00004 0.00004 2.04452 A7 2.05907 0.00001 0.00000 0.00002 0.00002 2.05909 A8 2.11838 -0.00001 0.00000 0.00012 0.00012 2.11850 A9 2.09135 0.00000 0.00000 -0.00017 -0.00017 2.09118 A10 2.05905 0.00001 0.00000 0.00005 0.00005 2.05909 A11 2.09139 0.00001 0.00000 -0.00021 -0.00021 2.09118 A12 2.11829 -0.00001 0.00000 0.00021 0.00021 2.11849 A13 2.11909 0.00000 0.00000 -0.00004 -0.00004 2.11905 A14 2.04448 0.00000 0.00000 0.00005 0.00005 2.04452 A15 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11948 A16 2.10475 0.00000 0.00000 0.00001 0.00001 2.10476 A17 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A18 2.12277 0.00000 0.00000 -0.00003 -0.00003 2.12273 A19 2.11533 0.00000 0.00000 -0.00009 -0.00009 2.11524 A20 1.59431 0.00000 0.00000 0.00004 0.00004 1.59435 A21 2.16685 0.00000 0.00000 0.00010 0.00010 2.16695 A22 1.97840 -0.00001 0.00000 -0.00033 -0.00033 1.97807 A23 1.95098 0.00000 0.00000 -0.00010 -0.00010 1.95088 A24 1.44528 0.00002 0.00000 0.00060 0.00060 1.44588 A25 2.16736 -0.00001 0.00000 -0.00046 -0.00046 2.16690 A26 1.59479 0.00000 0.00000 -0.00032 -0.00032 1.59447 A27 2.11485 0.00000 0.00000 0.00037 0.00037 2.11522 A28 1.44613 0.00000 0.00000 -0.00005 -0.00005 1.44608 A29 1.95069 0.00001 0.00000 0.00018 0.00018 1.95087 A30 1.97796 -0.00001 0.00000 -0.00002 -0.00002 1.97794 A31 1.27918 -0.00003 0.00000 -0.00020 -0.00021 1.27897 A32 1.86894 0.00000 0.00000 0.00077 0.00077 1.86972 A33 1.98306 0.00001 0.00000 -0.00062 -0.00062 1.98244 A34 1.86875 0.00001 0.00000 0.00059 0.00059 1.86934 A35 1.98257 0.00000 0.00000 -0.00046 -0.00046 1.98211 A36 2.24431 -0.00001 0.00000 -0.00008 -0.00008 2.24422 D1 0.02638 -0.00001 0.00000 -0.00036 -0.00036 0.02602 D2 -3.13318 0.00000 0.00000 -0.00025 -0.00025 -3.13343 D3 -3.12045 0.00000 0.00000 -0.00027 -0.00027 -3.12072 D4 0.00318 0.00000 0.00000 -0.00016 -0.00016 0.00302 D5 0.00027 0.00000 0.00000 -0.00025 -0.00025 0.00002 D6 3.13678 0.00000 0.00000 -0.00011 -0.00011 3.13668 D7 -3.13629 0.00000 0.00000 -0.00034 -0.00034 -3.13662 D8 0.00023 0.00000 0.00000 -0.00019 -0.00019 0.00003 D9 -0.02612 0.00001 0.00000 0.00073 0.00073 -0.02539 D10 -2.98592 0.00000 0.00000 0.00096 0.00096 -2.98496 D11 3.13269 0.00000 0.00000 0.00062 0.00062 3.13332 D12 0.17290 0.00000 0.00000 0.00085 0.00085 0.17375 D13 0.00055 0.00000 0.00000 -0.00051 -0.00051 0.00004 D14 -2.96165 -0.00001 0.00000 -0.00083 -0.00083 -2.96248 D15 2.96326 0.00000 0.00000 -0.00070 -0.00070 2.96256 D16 0.00106 -0.00001 0.00000 -0.00102 -0.00102 0.00004 D17 0.09415 0.00001 0.00000 0.00041 0.00041 0.09456 D18 2.16310 -0.00001 0.00000 0.00001 0.00001 2.16311 D19 -2.68507 0.00001 0.00000 0.00076 0.00076 -2.68431 D20 -2.86234 0.00001 0.00000 0.00063 0.00063 -2.86171 D21 -0.79339 -0.00001 0.00000 0.00023 0.00023 -0.79316 D22 0.64163 0.00001 0.00000 0.00098 0.00098 0.64260 D23 0.02541 -0.00001 0.00000 -0.00008 -0.00008 0.02533 D24 -3.13333 -0.00001 0.00000 -0.00006 -0.00006 -3.13339 D25 2.98470 0.00000 0.00000 0.00021 0.00021 2.98490 D26 -0.17404 0.00000 0.00000 0.00022 0.00022 -0.17382 D27 -0.64403 0.00002 0.00000 0.00119 0.00119 -0.64284 D28 0.79231 0.00002 0.00000 0.00094 0.00094 0.79325 D29 2.86090 0.00001 0.00000 0.00083 0.00083 2.86173 D30 2.68319 0.00001 0.00000 0.00088 0.00088 2.68406 D31 -2.16366 0.00001 0.00000 0.00063 0.00063 -2.16303 D32 -0.09507 0.00000 0.00000 0.00051 0.00051 -0.09456 D33 -0.02649 0.00001 0.00000 0.00047 0.00047 -0.02602 D34 3.12038 0.00000 0.00000 0.00032 0.00032 3.12070 D35 3.13298 0.00001 0.00000 0.00045 0.00045 3.13344 D36 -0.00333 0.00000 0.00000 0.00030 0.00030 -0.00303 D37 0.87940 0.00000 0.00000 0.00028 0.00028 0.87969 D38 2.68064 0.00001 0.00000 0.00068 0.00068 2.68132 D39 -1.02222 0.00001 0.00000 0.00076 0.00076 -1.02145 D40 3.06226 -0.00001 0.00000 0.00009 0.00009 3.06235 D41 -1.41969 0.00000 0.00000 0.00049 0.00049 -1.41920 D42 1.16064 0.00000 0.00000 0.00057 0.00057 1.16121 D43 -1.28943 0.00000 0.00000 0.00022 0.00022 -1.28921 D44 0.51181 0.00000 0.00000 0.00062 0.00062 0.51243 D45 3.09214 0.00001 0.00000 0.00070 0.00070 3.09284 D46 -0.87902 -0.00001 0.00000 -0.00065 -0.00065 -0.87967 D47 -2.68051 0.00000 0.00000 -0.00129 -0.00129 -2.68180 D48 1.02321 -0.00001 0.00000 -0.00133 -0.00133 1.02188 D49 1.29021 -0.00002 0.00000 -0.00107 -0.00107 1.28914 D50 -0.51128 -0.00001 0.00000 -0.00171 -0.00171 -0.51299 D51 -3.09074 -0.00002 0.00000 -0.00175 -0.00175 -3.09249 D52 -3.06145 -0.00001 0.00000 -0.00089 -0.00089 -3.06234 D53 1.42025 0.00000 0.00000 -0.00153 -0.00153 1.41871 D54 -1.15922 -0.00001 0.00000 -0.00157 -0.00157 -1.16079 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003877 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-1.907257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944581 -0.719925 -0.448360 2 6 0 -1.881982 -1.412121 0.028638 3 6 0 -0.721238 -0.731425 0.588163 4 6 0 -0.719370 0.728408 0.591993 5 6 0 -1.878380 1.415006 0.036109 6 6 0 -2.942740 0.728048 -0.444524 7 1 0 0.536501 -2.468936 0.665429 8 1 0 -3.822213 -1.225586 -0.849798 9 1 0 -1.865605 -2.501885 0.025419 10 6 0 0.427309 -1.417030 0.903418 11 6 0 0.430957 1.409417 0.910792 12 1 0 -1.859241 2.504728 0.038671 13 1 0 -3.819094 1.238059 -0.843242 14 1 0 1.141983 1.085614 1.664961 15 16 0 1.720557 -0.001566 -0.486732 16 8 0 3.048891 -0.004151 0.031116 17 8 0 1.297449 0.002949 -1.846340 18 1 0 1.139259 -1.098948 1.659133 19 1 0 0.542816 2.462280 0.678325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354909 0.000000 3 C 2.453114 1.457307 0.000000 4 C 2.851591 2.500181 1.459840 0.000000 5 C 2.435041 2.827139 2.500182 1.457302 0.000000 6 C 1.447979 2.435038 2.851591 2.453108 1.354910 7 H 4.051851 2.715036 2.146351 3.435930 4.616568 8 H 1.089533 2.137976 3.453690 3.940113 3.396475 9 H 2.136361 1.089892 2.181923 3.474141 3.916927 10 C 3.699040 2.469431 1.374263 2.452502 3.753513 11 C 4.216118 3.753527 2.452519 1.374285 2.469441 12 H 3.437084 3.916927 3.474144 2.181922 1.089893 13 H 2.180460 3.396473 3.940114 3.453684 2.137976 14 H 4.942277 4.249776 2.816508 2.177956 3.447354 15 S 4.720278 3.903020 2.765946 2.765819 3.902869 16 O 6.055075 5.127952 3.879833 3.879564 5.127576 17 O 4.524567 3.953068 3.246723 3.246431 3.952646 18 H 4.611175 3.447389 2.177958 2.816473 4.249744 19 H 4.853637 4.616571 3.435945 2.146364 2.715036 6 7 8 9 10 6 C 0.000000 7 H 4.853640 0.000000 8 H 2.180460 4.779144 0.000000 9 H 3.437082 2.486123 2.494647 0.000000 10 C 4.216104 1.084005 4.600962 2.684259 0.000000 11 C 3.699051 3.887540 5.303996 4.621295 2.826459 12 H 2.136361 5.556054 4.307885 5.006635 4.621286 13 H 1.089534 5.915159 2.463655 4.307885 5.303985 14 H 4.611154 3.741724 6.025687 4.960225 2.711814 15 S 4.720217 2.969408 5.687912 4.401642 2.368238 16 O 6.054914 3.576258 7.034200 5.512801 3.103197 17 O 4.524384 3.605307 5.358482 4.447762 3.214755 18 H 4.942267 1.796562 5.561203 3.696818 1.085889 19 H 4.051846 4.931238 5.915150 5.556053 3.887552 11 12 13 14 15 11 C 0.000000 12 H 2.684271 0.000000 13 H 4.600971 2.494643 0.000000 14 H 1.085899 3.696762 5.561170 0.000000 15 S 2.367913 4.401422 5.687838 2.479212 0.000000 16 O 3.102512 5.512195 7.033975 2.737395 1.425708 17 O 3.214146 4.447118 5.358238 3.677712 1.423929 18 H 2.711753 4.960180 6.025674 2.184572 2.479293 19 H 1.084008 2.486130 4.779137 1.796569 2.969001 16 17 18 19 16 O 0.000000 17 O 2.567575 0.000000 18 H 2.737830 3.677981 0.000000 19 H 3.575272 3.604402 3.741668 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 -2.852987 0.723667 0.446609 2 6 0 -1.801864 1.413510 -0.058399 3 6 0 -0.656165 0.730157 -0.645038 4 6 0 -0.655970 -0.729683 -0.645386 5 6 0 -1.801503 -1.413629 -0.059128 6 6 0 -2.852807 -0.724312 0.446227 7 1 0 0.601133 2.466044 -0.757829 8 1 0 -3.719792 1.231285 0.868577 9 1 0 -1.784234 2.503259 -0.058222 10 6 0 0.484906 1.413697 -0.990480 11 6 0 0.485316 -1.412762 -0.991114 12 1 0 -1.783611 -2.503375 -0.059533 13 1 0 -3.719499 -1.232370 0.867897 14 1 0 1.177669 -1.091572 -1.763553 15 16 0 1.810878 0.000083 0.370417 16 8 0 3.125892 -0.000082 -0.180387 17 8 0 1.421792 -0.000702 1.740156 18 1 0 1.177451 1.093000 -1.762937 19 1 0 0.601799 -2.465194 -0.758965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053637 0.7010966 0.6546053 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 337.7107185182 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:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000220 0.000077 -0.000037 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174572798E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0001 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 0.000002557 -0.000008322 -0.000001847 2 6 -0.000006646 -0.000005993 -0.000006331 3 6 0.000010061 -0.000009875 0.000003223 4 6 0.000012954 0.000016146 0.000005940 5 6 -0.000006726 0.000005483 -0.000006633 6 6 0.000001513 0.000007993 -0.000000816 7 1 -0.000000021 0.000001927 -0.000003850 8 1 -0.000000836 -0.000000337 0.000001526 9 1 -0.000000959 -0.000000271 0.000001596 10 6 0.000000114 -0.000007295 0.000014433 11 6 -0.000010280 0.000000975 0.000019147 12 1 -0.000000168 0.000000279 0.000000813 13 1 -0.000000618 0.000000297 0.000000895 14 1 -0.000002995 0.000000932 -0.000001669 15 16 0.000002303 0.000013131 -0.000021972 16 8 0.000001540 -0.000007178 0.000005050 17 8 0.000001034 -0.000005952 -0.000005625 18 1 -0.000003040 0.000000856 -0.000000231 19 1 0.000000215 -0.000002797 -0.000003650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021972 RMS 0.000006847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014241 RMS 0.000003431 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04733 0.00598 0.00736 0.00968 0.01204 Eigenvalues --- 0.01223 0.01360 0.01780 0.01918 0.02268 Eigenvalues --- 0.02468 0.02698 0.02764 0.03009 0.03134 Eigenvalues --- 0.03619 0.03838 0.04539 0.04754 0.05003 Eigenvalues --- 0.05351 0.05922 0.06174 0.07423 0.09274 Eigenvalues --- 0.10942 0.11084 0.11108 0.13287 0.13568 Eigenvalues --- 0.15095 0.15515 0.16157 0.24275 0.25649 Eigenvalues --- 0.25729 0.26261 0.26489 0.27233 0.27284 Eigenvalues --- 0.27861 0.28121 0.38695 0.39057 0.49214 Eigenvalues --- 0.49903 0.51561 0.51645 0.54261 0.55124 Eigenvalues --- 0.68142 Eigenvectors required to have negative eigenvalues: R17 R14 D27 D22 D30 1 -0.56375 -0.55566 -0.26123 0.23387 -0.22594 D19 A31 A28 A24 R9 1 0.20869 0.12327 0.11893 0.10060 0.08802 RFO step: Lambda0=5.920189936D-09 Lambda=-1.08832083D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R2 2.73628 0.00001 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00001 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75870 0.00001 0.00000 -0.00001 -0.00001 2.75869 R7 2.59698 0.00000 0.00000 0.00003 0.00003 2.59701 R8 2.75390 0.00001 0.00000 0.00000 0.00000 2.75390 R9 2.59702 -0.00001 0.00000 0.00000 0.00000 2.59703 R10 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04848 R14 4.47532 0.00001 0.00000 -0.00028 -0.00028 4.47504 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R17 4.47471 0.00001 0.00000 -0.00004 -0.00004 4.47467 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 2.69420 0.00000 0.00000 0.00001 0.00001 2.69421 R20 2.69084 0.00001 0.00000 0.00001 0.00001 2.69085 A1 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A2 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11906 0.00000 0.00000 -0.00001 -0.00001 2.11904 A5 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A6 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A7 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A8 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A9 2.09118 0.00000 0.00000 -0.00002 -0.00002 2.09116 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09118 0.00000 0.00000 -0.00003 -0.00003 2.09115 A12 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A13 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11948 A16 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11520 A20 1.59435 0.00000 0.00000 0.00001 0.00001 1.59436 A21 2.16695 0.00000 0.00000 -0.00002 -0.00002 2.16693 A22 1.97807 0.00000 0.00000 -0.00007 -0.00007 1.97800 A23 1.95088 0.00000 0.00000 0.00002 0.00002 1.95090 A24 1.44588 0.00000 0.00000 0.00016 0.00016 1.44604 A25 2.16690 0.00000 0.00000 0.00000 0.00000 2.16690 A26 1.59447 0.00000 0.00000 -0.00004 -0.00004 1.59444 A27 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11520 A28 1.44608 0.00000 0.00000 0.00009 0.00009 1.44618 A29 1.95087 0.00000 0.00000 0.00002 0.00002 1.95090 A30 1.97794 0.00000 0.00000 -0.00007 -0.00007 1.97788 A31 1.27897 0.00000 0.00000 0.00002 0.00002 1.27900 A32 1.86972 -0.00001 0.00000 -0.00014 -0.00014 1.86958 A33 1.98244 0.00000 0.00000 0.00007 0.00007 1.98251 A34 1.86934 0.00000 0.00000 -0.00003 -0.00003 1.86931 A35 1.98211 0.00001 0.00000 0.00013 0.00013 1.98225 A36 2.24422 0.00000 0.00000 -0.00004 -0.00004 2.24418 D1 0.02602 0.00000 0.00000 0.00000 0.00000 0.02602 D2 -3.13343 0.00000 0.00000 -0.00003 -0.00003 -3.13345 D3 -3.12072 0.00000 0.00000 0.00002 0.00002 -3.12069 D4 0.00302 0.00000 0.00000 -0.00001 -0.00001 0.00301 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 3.13668 0.00000 0.00000 0.00000 0.00000 3.13668 D7 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D8 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D9 -0.02539 0.00000 0.00000 0.00002 0.00002 -0.02537 D10 -2.98496 0.00000 0.00000 0.00004 0.00004 -2.98492 D11 3.13332 0.00000 0.00000 0.00005 0.00005 3.13337 D12 0.17375 0.00000 0.00000 0.00007 0.00007 0.17382 D13 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00001 D14 -2.96248 0.00000 0.00000 0.00000 0.00000 -2.96248 D15 2.96256 0.00000 0.00000 -0.00005 -0.00005 2.96250 D16 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D17 0.09456 0.00000 0.00000 0.00004 0.00004 0.09461 D18 2.16311 0.00000 0.00000 -0.00005 -0.00005 2.16307 D19 -2.68431 0.00000 0.00000 0.00015 0.00015 -2.68416 D20 -2.86171 0.00000 0.00000 0.00006 0.00006 -2.86165 D21 -0.79316 0.00000 0.00000 -0.00003 -0.00003 -0.79319 D22 0.64260 0.00000 0.00000 0.00017 0.00017 0.64277 D23 0.02533 0.00000 0.00000 0.00003 0.00003 0.02536 D24 -3.13339 0.00000 0.00000 0.00000 0.00000 -3.13339 D25 2.98490 0.00000 0.00000 -0.00001 -0.00001 2.98489 D26 -0.17382 0.00000 0.00000 -0.00004 -0.00004 -0.17386 D27 -0.64284 0.00000 0.00000 -0.00009 -0.00009 -0.64294 D28 0.79325 0.00000 0.00000 0.00000 0.00000 0.79325 D29 2.86173 0.00000 0.00000 -0.00012 -0.00012 2.86161 D30 2.68406 0.00000 0.00000 -0.00006 -0.00006 2.68401 D31 -2.16303 0.00000 0.00000 0.00003 0.00003 -2.16299 D32 -0.09456 0.00000 0.00000 -0.00008 -0.00008 -0.09464 D33 -0.02602 0.00000 0.00000 -0.00001 -0.00001 -0.02603 D34 3.12070 0.00000 0.00000 -0.00002 -0.00002 3.12068 D35 3.13344 0.00000 0.00000 0.00003 0.00003 3.13346 D36 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D37 0.87969 0.00000 0.00000 0.00004 0.00004 0.87972 D38 2.68132 0.00000 0.00000 0.00005 0.00005 2.68137 D39 -1.02145 0.00000 0.00000 -0.00011 -0.00011 -1.02156 D40 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D41 -1.41920 0.00000 0.00000 -0.00001 -0.00001 -1.41921 D42 1.16121 0.00000 0.00000 -0.00016 -0.00016 1.16105 D43 -1.28921 0.00000 0.00000 0.00006 0.00006 -1.28914 D44 0.51243 0.00000 0.00000 0.00007 0.00007 0.51250 D45 3.09284 0.00000 0.00000 -0.00008 -0.00008 3.09276 D46 -0.87967 0.00000 0.00000 -0.00005 -0.00005 -0.87972 D47 -2.68180 0.00000 0.00000 0.00009 0.00009 -2.68171 D48 1.02188 0.00000 0.00000 0.00002 0.00002 1.02190 D49 1.28914 0.00000 0.00000 -0.00005 -0.00005 1.28910 D50 -0.51299 0.00000 0.00000 0.00009 0.00009 -0.51289 D51 -3.09249 0.00000 0.00000 0.00002 0.00002 -3.09247 D52 -3.06234 0.00000 0.00000 0.00002 0.00002 -3.06232 D53 1.41871 0.00001 0.00000 0.00016 0.00016 1.41887 D54 -1.16079 0.00000 0.00000 0.00008 0.00008 -1.16070 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-2.481501D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(11,15) 2.3679 -DE/DX = 0.0 ! ! R18 R(11,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5938 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4129 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4373 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9769 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3811 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.816 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8159 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3808 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4128 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4371 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5939 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7818 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6236 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1941 -DE/DX = 0.0 ! ! A20 A(3,10,15) 91.3496 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.1571 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3351 -DE/DX = 0.0 ! ! A23 A(7,10,18) 111.7772 -DE/DX = 0.0 ! ! A24 A(15,10,18) 82.8428 -DE/DX = 0.0 ! ! A25 A(4,11,14) 124.1541 -DE/DX = 0.0 ! ! A26 A(4,11,15) 91.3566 -DE/DX = 0.0 ! ! A27 A(4,11,19) 121.1933 -DE/DX = 0.0 ! ! A28 A(14,11,15) 82.8544 -DE/DX = 0.0 ! ! A29 A(14,11,19) 111.7769 -DE/DX = 0.0 ! ! A30 A(15,11,19) 113.3277 -DE/DX = 0.0 ! ! A31 A(10,15,11) 73.2798 -DE/DX = 0.0 ! ! A32 A(10,15,16) 107.1269 -DE/DX = 0.0 ! ! A33 A(10,15,17) 113.5853 -DE/DX = 0.0 ! ! A34 A(11,15,16) 107.1052 -DE/DX = 0.0 ! ! A35 A(11,15,17) 113.5666 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4908 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.532 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8039 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1732 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.001 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7183 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7153 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0019 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4549 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -171.0255 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5259 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.9552 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0025 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7373 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 169.7421 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0023 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.4181 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 123.9372 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -153.7994 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -163.9639 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -45.4448 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 36.8185 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4515 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.53 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0224 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -9.959 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -36.8322 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 45.4501 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 163.9648 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 153.7855 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -123.9323 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -5.4176 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4909 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.8028 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.5327 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1736 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) 50.4024 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) 153.6284 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) -58.5249 -DE/DX = 0.0 ! ! D40 D(7,10,15,11) 175.4599 -DE/DX = 0.0 ! ! D41 D(7,10,15,16) -81.3141 -DE/DX = 0.0 ! ! D42 D(7,10,15,17) 66.5326 -DE/DX = 0.0 ! ! D43 D(18,10,15,11) -73.8662 -DE/DX = 0.0 ! ! D44 D(18,10,15,16) 29.3599 -DE/DX = 0.0 ! ! D45 D(18,10,15,17) 177.2065 -DE/DX = 0.0 ! ! D46 D(4,11,15,10) -50.4014 -DE/DX = 0.0 ! ! D47 D(4,11,15,16) -153.6558 -DE/DX = 0.0 ! ! D48 D(4,11,15,17) 58.5497 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) 73.8625 -DE/DX = 0.0 ! ! D50 D(14,11,15,16) -29.3919 -DE/DX = 0.0 ! ! D51 D(14,11,15,17) -177.1865 -DE/DX = 0.0 ! ! D52 D(19,11,15,10) -175.4592 -DE/DX = 0.0 ! ! D53 D(19,11,15,16) 81.2863 -DE/DX = 0.0 ! ! D54 D(19,11,15,17) -66.5082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944581 -0.719925 -0.448360 2 6 0 -1.881982 -1.412121 0.028638 3 6 0 -0.721238 -0.731425 0.588163 4 6 0 -0.719370 0.728408 0.591993 5 6 0 -1.878380 1.415006 0.036109 6 6 0 -2.942740 0.728048 -0.444524 7 1 0 0.536501 -2.468936 0.665429 8 1 0 -3.822213 -1.225586 -0.849798 9 1 0 -1.865605 -2.501885 0.025419 10 6 0 0.427309 -1.417030 0.903418 11 6 0 0.430957 1.409417 0.910792 12 1 0 -1.859241 2.504728 0.038671 13 1 0 -3.819094 1.238059 -0.843242 14 1 0 1.141983 1.085614 1.664961 15 16 0 1.720557 -0.001566 -0.486732 16 8 0 3.048891 -0.004151 0.031116 17 8 0 1.297449 0.002949 -1.846340 18 1 0 1.139259 -1.098948 1.659133 19 1 0 0.542816 2.462280 0.678325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354909 0.000000 3 C 2.453114 1.457307 0.000000 4 C 2.851591 2.500181 1.459840 0.000000 5 C 2.435041 2.827139 2.500182 1.457302 0.000000 6 C 1.447979 2.435038 2.851591 2.453108 1.354910 7 H 4.051851 2.715036 2.146351 3.435930 4.616568 8 H 1.089533 2.137976 3.453690 3.940113 3.396475 9 H 2.136361 1.089892 2.181923 3.474141 3.916927 10 C 3.699040 2.469431 1.374263 2.452502 3.753513 11 C 4.216118 3.753527 2.452519 1.374285 2.469441 12 H 3.437084 3.916927 3.474144 2.181922 1.089893 13 H 2.180460 3.396473 3.940114 3.453684 2.137976 14 H 4.942277 4.249776 2.816508 2.177956 3.447354 15 S 4.720278 3.903020 2.765946 2.765819 3.902869 16 O 6.055075 5.127952 3.879833 3.879564 5.127576 17 O 4.524567 3.953068 3.246723 3.246431 3.952646 18 H 4.611175 3.447389 2.177958 2.816473 4.249744 19 H 4.853637 4.616571 3.435945 2.146364 2.715036 6 7 8 9 10 6 C 0.000000 7 H 4.853640 0.000000 8 H 2.180460 4.779144 0.000000 9 H 3.437082 2.486123 2.494647 0.000000 10 C 4.216104 1.084005 4.600962 2.684259 0.000000 11 C 3.699051 3.887540 5.303996 4.621295 2.826459 12 H 2.136361 5.556054 4.307885 5.006635 4.621286 13 H 1.089534 5.915159 2.463655 4.307885 5.303985 14 H 4.611154 3.741724 6.025687 4.960225 2.711814 15 S 4.720217 2.969408 5.687912 4.401642 2.368238 16 O 6.054914 3.576258 7.034200 5.512801 3.103197 17 O 4.524384 3.605307 5.358482 4.447762 3.214755 18 H 4.942267 1.796562 5.561203 3.696818 1.085889 19 H 4.051846 4.931238 5.915150 5.556053 3.887552 11 12 13 14 15 11 C 0.000000 12 H 2.684271 0.000000 13 H 4.600971 2.494643 0.000000 14 H 1.085899 3.696762 5.561170 0.000000 15 S 2.367913 4.401422 5.687838 2.479212 0.000000 16 O 3.102512 5.512195 7.033975 2.737395 1.425708 17 O 3.214146 4.447118 5.358238 3.677712 1.423929 18 H 2.711753 4.960180 6.025674 2.184572 2.479293 19 H 1.084008 2.486130 4.779137 1.796569 2.969001 16 17 18 19 16 O 0.000000 17 O 2.567575 0.000000 18 H 2.737830 3.677981 0.000000 19 H 3.575272 3.604402 3.741668 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 -2.852987 0.723667 0.446609 2 6 0 -1.801864 1.413510 -0.058399 3 6 0 -0.656165 0.730157 -0.645038 4 6 0 -0.655970 -0.729683 -0.645386 5 6 0 -1.801503 -1.413629 -0.059128 6 6 0 -2.852807 -0.724312 0.446227 7 1 0 0.601133 2.466044 -0.757829 8 1 0 -3.719792 1.231285 0.868577 9 1 0 -1.784234 2.503259 -0.058222 10 6 0 0.484906 1.413697 -0.990480 11 6 0 0.485316 -1.412762 -0.991114 12 1 0 -1.783611 -2.503375 -0.059533 13 1 0 -3.719499 -1.232370 0.867897 14 1 0 1.177669 -1.091572 -1.763553 15 16 0 1.810878 0.000083 0.370417 16 8 0 3.125892 -0.000082 -0.180387 17 8 0 1.421792 -0.000702 1.740156 18 1 0 1.177451 1.093000 -1.762937 19 1 0 0.601799 -2.465194 -0.758965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053637 0.7010966 0.6546053 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948852 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948689 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172205 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125478 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849770 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412539 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412720 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844508 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849775 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824289 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659693 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672845 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643891 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824314 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834103 Mulliken charges: 1 1 C -0.125544 2 C -0.172138 3 C 0.051148 4 C 0.051311 5 C -0.172205 6 C -0.125478 7 H 0.165874 8 H 0.150230 9 H 0.155480 10 C -0.412539 11 C -0.412720 12 H 0.155492 13 H 0.150225 14 H 0.175711 15 S 1.340307 16 O -0.672845 17 O -0.643891 18 H 0.175686 19 H 0.165897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024686 2 C -0.016658 3 C 0.051148 4 C 0.051311 5 C -0.016713 6 C 0.024747 10 C -0.070979 11 C -0.071112 15 S 1.340307 16 O -0.672845 17 O -0.643891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= 0.0027 Z= -1.9532 Tot= 3.7679 N-N= 3.377107185182D+02 E-N=-6.035203436226D+02 KE=-3.434125182504D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||exercise3_cheleotropic_pm6_ts||0,1|C,-2.944580901,-0.71992 51992,-0.4483600769|C,-1.8819824164,-1.412120959,0.0286378572|C,-0.721 2381203,-0.7314250275,0.5881634079|C,-0.7193698921,0.7284083867,0.5919 929249|C,-1.8783802925,1.4150060674,0.0361093809|C,-2.9427396667,0.728 047874,-0.4445237476|H,0.5365006195,-2.4689364813,0.6654287606|H,-3.82 22128223,-1.2255856365,-0.8497983684|H,-1.8656049277,-2.5018854073,0.0 254193281|C,0.427308647,-1.4170304933,0.9034177011|C,0.4309573759,1.40 94168287,0.910791608|H,-1.8592414766,2.5047275764,0.0386712772|H,-3.81 90944088,1.2380587428,-0.843241686|H,1.141983253,1.0856137767,1.664960 7364|S,1.7205569349,-0.0015656097,-0.4867324851|O,3.0488907582,-0.0041 513231,0.0311159989|O,1.2974487152,0.0029489695,-1.846339874|H,1.13925 91632,-1.0989483292,1.6591329351|H,0.5428164576,2.462280244,0.67832532 18||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=4.093e-009|RM SF=6.847e-006|Dipole=-1.2481522,-0.0015663,0.799801|PG=C01 [X(C8H8O2S1 )]||@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 6 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:28:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" ----------------------------- exercise3_cheleotropic_pm6_ts ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.944580901,-0.7199251992,-0.4483600769 C,0,-1.8819824164,-1.412120959,0.0286378572 C,0,-0.7212381203,-0.7314250275,0.5881634079 C,0,-0.7193698921,0.7284083867,0.5919929249 C,0,-1.8783802925,1.4150060674,0.0361093809 C,0,-2.9427396667,0.728047874,-0.4445237476 H,0,0.5365006195,-2.4689364813,0.6654287606 H,0,-3.8222128223,-1.2255856365,-0.8497983684 H,0,-1.8656049277,-2.5018854073,0.0254193281 C,0,0.427308647,-1.4170304933,0.9034177011 C,0,0.4309573759,1.4094168287,0.910791608 H,0,-1.8592414766,2.5047275764,0.0386712772 H,0,-3.8190944088,1.2380587428,-0.843241686 H,0,1.141983253,1.0856137767,1.6649607364 S,0,1.7205569349,-0.0015656097,-0.4867324851 O,0,3.0488907582,-0.0041513231,0.0311159989 O,0,1.2974487152,0.0029489695,-1.846339874 H,0,1.1392591632,-1.0989483292,1.6591329351 H,0,0.5428164576,2.462280244,0.6783253218 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.3679 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5938 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6238 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7818 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4129 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4373 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1423 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9769 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3811 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.816 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9774 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8159 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3808 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4128 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1426 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4371 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5939 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7818 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6236 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1941 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 91.3496 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 124.1571 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 113.3351 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 111.7772 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 82.8428 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 124.1541 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 91.3566 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 121.1933 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 82.8544 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 111.7769 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 113.3277 calculate D2E/DX2 analytically ! ! A31 A(10,15,11) 73.2798 calculate D2E/DX2 analytically ! ! A32 A(10,15,16) 107.1269 calculate D2E/DX2 analytically ! ! A33 A(10,15,17) 113.5853 calculate D2E/DX2 analytically ! ! A34 A(11,15,16) 107.1052 calculate D2E/DX2 analytically ! ! A35 A(11,15,17) 113.5666 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5844 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.4908 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.532 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8039 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1732 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7183 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7153 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0019 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4549 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -171.0255 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5259 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 9.9552 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0025 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -169.7373 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 169.7421 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0023 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.4181 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 123.9372 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -153.7994 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -163.9639 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -45.4448 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 36.8185 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.4515 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.53 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 171.0224 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -9.959 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -36.8322 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 45.4501 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 163.9648 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 153.7855 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -123.9323 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -5.4176 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4909 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 178.8028 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.5327 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1736 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) 50.4024 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) 153.6284 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,17) -58.5249 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,11) 175.4599 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,16) -81.3141 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,17) 66.5326 calculate D2E/DX2 analytically ! ! D43 D(18,10,15,11) -73.8662 calculate D2E/DX2 analytically ! ! D44 D(18,10,15,16) 29.3599 calculate D2E/DX2 analytically ! ! D45 D(18,10,15,17) 177.2065 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,10) -50.4014 calculate D2E/DX2 analytically ! ! D47 D(4,11,15,16) -153.6558 calculate D2E/DX2 analytically ! ! D48 D(4,11,15,17) 58.5497 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,10) 73.8625 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,16) -29.3919 calculate D2E/DX2 analytically ! ! D51 D(14,11,15,17) -177.1865 calculate D2E/DX2 analytically ! ! D52 D(19,11,15,10) -175.4592 calculate D2E/DX2 analytically ! ! D53 D(19,11,15,16) 81.2863 calculate D2E/DX2 analytically ! ! D54 D(19,11,15,17) -66.5082 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944581 -0.719925 -0.448360 2 6 0 -1.881982 -1.412121 0.028638 3 6 0 -0.721238 -0.731425 0.588163 4 6 0 -0.719370 0.728408 0.591993 5 6 0 -1.878380 1.415006 0.036109 6 6 0 -2.942740 0.728048 -0.444524 7 1 0 0.536501 -2.468936 0.665429 8 1 0 -3.822213 -1.225586 -0.849798 9 1 0 -1.865605 -2.501885 0.025419 10 6 0 0.427309 -1.417030 0.903418 11 6 0 0.430957 1.409417 0.910792 12 1 0 -1.859241 2.504728 0.038671 13 1 0 -3.819094 1.238059 -0.843242 14 1 0 1.141983 1.085614 1.664961 15 16 0 1.720557 -0.001566 -0.486732 16 8 0 3.048891 -0.004151 0.031116 17 8 0 1.297449 0.002949 -1.846340 18 1 0 1.139259 -1.098948 1.659133 19 1 0 0.542816 2.462280 0.678325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354909 0.000000 3 C 2.453114 1.457307 0.000000 4 C 2.851591 2.500181 1.459840 0.000000 5 C 2.435041 2.827139 2.500182 1.457302 0.000000 6 C 1.447979 2.435038 2.851591 2.453108 1.354910 7 H 4.051851 2.715036 2.146351 3.435930 4.616568 8 H 1.089533 2.137976 3.453690 3.940113 3.396475 9 H 2.136361 1.089892 2.181923 3.474141 3.916927 10 C 3.699040 2.469431 1.374263 2.452502 3.753513 11 C 4.216118 3.753527 2.452519 1.374285 2.469441 12 H 3.437084 3.916927 3.474144 2.181922 1.089893 13 H 2.180460 3.396473 3.940114 3.453684 2.137976 14 H 4.942277 4.249776 2.816508 2.177956 3.447354 15 S 4.720278 3.903020 2.765946 2.765819 3.902869 16 O 6.055075 5.127952 3.879833 3.879564 5.127576 17 O 4.524567 3.953068 3.246723 3.246431 3.952646 18 H 4.611175 3.447389 2.177958 2.816473 4.249744 19 H 4.853637 4.616571 3.435945 2.146364 2.715036 6 7 8 9 10 6 C 0.000000 7 H 4.853640 0.000000 8 H 2.180460 4.779144 0.000000 9 H 3.437082 2.486123 2.494647 0.000000 10 C 4.216104 1.084005 4.600962 2.684259 0.000000 11 C 3.699051 3.887540 5.303996 4.621295 2.826459 12 H 2.136361 5.556054 4.307885 5.006635 4.621286 13 H 1.089534 5.915159 2.463655 4.307885 5.303985 14 H 4.611154 3.741724 6.025687 4.960225 2.711814 15 S 4.720217 2.969408 5.687912 4.401642 2.368238 16 O 6.054914 3.576258 7.034200 5.512801 3.103197 17 O 4.524384 3.605307 5.358482 4.447762 3.214755 18 H 4.942267 1.796562 5.561203 3.696818 1.085889 19 H 4.051846 4.931238 5.915150 5.556053 3.887552 11 12 13 14 15 11 C 0.000000 12 H 2.684271 0.000000 13 H 4.600971 2.494643 0.000000 14 H 1.085899 3.696762 5.561170 0.000000 15 S 2.367913 4.401422 5.687838 2.479212 0.000000 16 O 3.102512 5.512195 7.033975 2.737395 1.425708 17 O 3.214146 4.447118 5.358238 3.677712 1.423929 18 H 2.711753 4.960180 6.025674 2.184572 2.479293 19 H 1.084008 2.486130 4.779137 1.796569 2.969001 16 17 18 19 16 O 0.000000 17 O 2.567575 0.000000 18 H 2.737830 3.677981 0.000000 19 H 3.575272 3.604402 3.741668 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 -2.852987 0.723667 0.446609 2 6 0 -1.801864 1.413510 -0.058399 3 6 0 -0.656165 0.730157 -0.645038 4 6 0 -0.655970 -0.729683 -0.645386 5 6 0 -1.801503 -1.413629 -0.059128 6 6 0 -2.852807 -0.724312 0.446227 7 1 0 0.601133 2.466044 -0.757829 8 1 0 -3.719792 1.231285 0.868577 9 1 0 -1.784234 2.503259 -0.058222 10 6 0 0.484906 1.413697 -0.990480 11 6 0 0.485316 -1.412762 -0.991114 12 1 0 -1.783611 -2.503375 -0.059533 13 1 0 -3.719499 -1.232370 0.867897 14 1 0 1.177669 -1.091572 -1.763553 15 16 0 1.810878 0.000083 0.370417 16 8 0 3.125892 -0.000082 -0.180387 17 8 0 1.421792 -0.000702 1.740156 18 1 0 1.177451 1.093000 -1.762937 19 1 0 0.601799 -2.465194 -0.758965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053637 0.7010966 0.6546053 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 337.7107185182 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:\Transition structures stuff\Exercise 3\exercise3_cheleotropic_pm6_ts_berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174572474E-02 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=5.79D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.01D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.79D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.83D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.10D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948852 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948689 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172205 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125478 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849770 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412539 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412720 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844508 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849775 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824289 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659693 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672845 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643891 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824314 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834103 Mulliken charges: 1 1 C -0.125544 2 C -0.172138 3 C 0.051148 4 C 0.051311 5 C -0.172205 6 C -0.125478 7 H 0.165874 8 H 0.150230 9 H 0.155480 10 C -0.412539 11 C -0.412720 12 H 0.155492 13 H 0.150225 14 H 0.175711 15 S 1.340307 16 O -0.672845 17 O -0.643891 18 H 0.175686 19 H 0.165897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024686 2 C -0.016658 3 C 0.051148 4 C 0.051311 5 C -0.016713 6 C 0.024747 10 C -0.070979 11 C -0.071112 15 S 1.340307 16 O -0.672845 17 O -0.643891 APT charges: 1 1 C -0.161663 2 C -0.166390 3 C -0.082131 4 C -0.081717 5 C -0.166560 6 C -0.161445 7 H 0.220279 8 H 0.190466 9 H 0.178999 10 C -0.264551 11 C -0.265051 12 H 0.179007 13 H 0.190461 14 H 0.123298 15 S 1.671471 16 O -0.955803 17 O -0.792288 18 H 0.123244 19 H 0.220312 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028804 2 C 0.012609 3 C -0.082131 4 C -0.081717 5 C 0.012447 6 C 0.029015 10 C 0.078972 11 C 0.078559 15 S 1.671471 16 O -0.955803 17 O -0.792288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= 0.0027 Z= -1.9532 Tot= 3.7679 N-N= 3.377107185182D+02 E-N=-6.035203436186D+02 KE=-3.434125182564D+01 Exact polarizability: 160.781 -0.004 107.373 -19.764 -0.002 61.753 Approx polarizability: 131.068 0.007 83.331 -27.286 -0.003 56.598 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 --- -486.4703 -2.5156 -1.7194 -0.1044 -0.0181 0.7053 Low frequencies --- 1.4469 73.6199 77.7042 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2061681 77.6976367 29.4719326 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 -- -486.4703 73.6199 77.7042 Red. masses -- 5.9693 7.6308 6.2023 Frc consts -- 0.8323 0.0244 0.0221 IR Inten -- 10.1918 3.4679 1.5969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.06 -0.04 0.12 2 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 3 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 4 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 5 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 6 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 7 1 0.27 -0.20 0.38 0.05 -0.01 -0.17 0.10 -0.08 0.10 8 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 9 1 0.02 -0.02 -0.02 0.09 0.00 0.00 0.20 -0.05 0.39 10 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 11 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 12 1 0.02 0.02 -0.02 0.08 0.00 -0.01 -0.20 -0.05 -0.39 13 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.13 -0.04 -0.24 14 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 15 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 16 8 -0.04 0.00 0.03 0.02 0.00 0.25 0.00 -0.16 0.00 17 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 18 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.04 19 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9180 149.9012 165.3527 Red. masses -- 6.5310 10.1542 4.0971 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4820 4.9914 16.5193 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 2 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 3 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 4 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 5 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 6 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 7 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 8 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 9 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 10 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 11 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 12 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 13 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 14 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 15 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 16 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 17 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 18 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 19 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6125 241.3994 287.6452 Red. masses -- 5.2892 13.2074 3.8463 Frc consts -- 0.1614 0.4535 0.1875 IR Inten -- 5.2488 83.7771 24.9345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 0.03 0.00 0.05 2 6 0.14 0.01 0.18 0.06 -0.04 -0.04 -0.04 -0.01 -0.11 3 6 0.13 0.01 0.15 0.04 -0.11 0.03 0.03 0.01 -0.01 4 6 0.13 -0.01 0.15 -0.04 -0.11 -0.03 0.03 -0.01 -0.01 5 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 -0.04 0.01 -0.11 6 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 0.03 0.00 0.05 7 1 0.02 0.07 -0.11 0.17 -0.17 0.30 -0.11 0.11 0.33 8 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 0.06 0.00 0.11 9 1 0.24 0.00 0.37 0.09 -0.04 -0.10 -0.12 -0.01 -0.26 10 6 0.04 0.04 -0.03 0.15 -0.15 0.19 0.01 0.13 0.18 11 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 0.01 -0.13 0.18 12 1 0.24 0.00 0.38 -0.09 -0.04 0.10 -0.12 0.01 -0.26 13 1 -0.09 0.00 -0.32 0.01 0.07 0.15 0.06 0.00 0.11 14 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 0.15 -0.28 0.25 15 16 -0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 0.02 16 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 -0.17 17 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 -0.08 18 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 0.15 0.28 0.25 19 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 -0.11 -0.11 0.33 10 11 12 A A A Frequencies -- 366.1873 410.2190 442.4961 Red. masses -- 3.6335 2.5420 2.6367 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4952 0.5070 0.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 2 6 0.06 -0.02 0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 3 6 0.05 0.00 -0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 4 6 0.05 0.00 -0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 5 6 0.06 0.02 0.03 0.03 0.02 -0.08 0.08 0.01 0.10 6 6 0.03 0.00 -0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 7 1 -0.27 0.21 0.21 0.35 -0.06 -0.18 0.21 -0.03 -0.03 8 1 0.03 0.00 -0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 9 1 0.10 -0.02 0.13 -0.12 0.02 0.15 -0.20 0.01 -0.14 10 6 -0.07 0.22 0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 11 6 -0.07 -0.22 0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 12 1 0.10 0.02 0.13 0.12 0.02 -0.15 0.20 0.01 0.14 13 1 0.03 0.00 -0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 14 1 0.05 -0.46 0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 15 16 -0.11 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.05 0.46 0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 19 1 -0.27 -0.21 0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2487 486.3312 558.3644 Red. masses -- 2.9828 4.8316 6.7789 Frc consts -- 0.3547 0.6733 1.2452 IR Inten -- 47.0891 0.3609 1.1515 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 2 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 3 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 4 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 5 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 6 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 7 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 8 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 0.14 -0.20 -0.05 9 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 10 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 11 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 12 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 13 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 14 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 15 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 17 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 19 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2413 729.4223 741.3162 Red. masses -- 3.1354 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0287 3.3463 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.06 -0.01 0.00 -0.01 0.02 -0.01 0.00 2 6 0.00 -0.02 -0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 3 6 0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 -0.02 4 6 -0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 0.02 5 6 0.00 -0.02 0.04 -0.02 -0.01 -0.02 -0.01 0.00 0.01 6 6 -0.04 0.00 -0.06 -0.01 0.00 -0.01 -0.02 -0.01 0.00 7 1 0.02 0.06 -0.17 -0.19 0.10 -0.38 0.22 -0.13 0.45 8 1 0.06 0.03 0.07 0.09 0.00 0.21 0.02 0.01 -0.01 9 1 -0.20 -0.01 -0.53 0.09 0.00 0.22 -0.02 0.00 -0.06 10 6 -0.02 0.04 -0.03 0.02 -0.02 0.05 -0.02 0.01 -0.04 11 6 0.02 0.04 0.03 0.02 0.02 0.05 0.02 0.01 0.04 12 1 0.20 -0.01 0.53 0.09 0.00 0.22 0.02 0.00 0.06 13 1 -0.06 0.03 -0.07 0.09 0.00 0.21 -0.02 0.01 0.01 14 1 0.16 -0.06 0.12 0.27 0.15 0.31 0.28 0.17 0.34 15 16 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.16 -0.06 -0.12 0.27 -0.15 0.32 -0.28 0.17 -0.34 19 1 -0.02 0.06 0.17 -0.18 -0.10 -0.38 -0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0198 820.6275 859.5400 Red. masses -- 1.2593 5.6166 2.7384 Frc consts -- 0.4905 2.2285 1.1920 IR Inten -- 73.9828 2.3843 6.3402 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.27 -0.16 -0.13 -0.05 0.03 0.03 2 6 0.03 0.00 0.06 0.06 0.22 -0.03 -0.09 0.14 0.05 3 6 -0.02 0.00 -0.05 -0.11 0.01 0.05 0.03 0.13 -0.05 4 6 -0.02 0.00 -0.05 0.11 0.01 -0.05 0.03 -0.13 -0.05 5 6 0.03 0.00 0.06 -0.06 0.22 0.03 -0.09 -0.14 0.05 6 6 0.02 0.00 0.05 -0.27 -0.16 0.13 -0.05 -0.03 0.03 7 1 -0.13 0.02 -0.11 -0.06 -0.03 -0.09 0.53 0.03 0.04 8 1 -0.24 0.00 -0.49 0.29 -0.05 -0.14 -0.14 -0.10 0.00 9 1 -0.12 0.00 -0.26 -0.06 0.20 0.09 -0.20 0.14 0.09 10 6 0.00 -0.03 0.02 -0.14 -0.05 0.08 0.10 0.10 -0.03 11 6 0.00 0.03 0.02 0.14 -0.05 -0.08 0.10 -0.10 -0.03 12 1 -0.12 0.00 -0.26 0.06 0.20 -0.09 -0.20 -0.14 0.09 13 1 -0.24 0.00 -0.49 -0.29 -0.05 0.14 -0.14 0.10 0.00 14 1 0.20 0.04 0.20 0.22 -0.25 -0.07 0.13 0.14 0.07 15 16 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 18 1 0.20 -0.04 0.20 -0.22 -0.25 0.07 0.13 -0.14 0.07 19 1 -0.13 -0.02 -0.11 0.06 -0.03 0.09 0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3097 944.5345 955.8798 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8717 IR Inten -- 1.1312 5.6591 7.1871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.06 0.04 -0.02 0.02 -0.02 -0.02 -0.03 2 6 -0.03 -0.03 -0.10 0.02 -0.06 -0.05 -0.04 0.09 0.00 3 6 0.03 0.00 0.06 -0.02 0.01 -0.01 0.04 -0.02 0.05 4 6 -0.03 0.00 -0.06 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 5 6 0.03 -0.03 0.10 0.02 0.06 -0.05 0.04 0.09 0.00 6 6 0.03 0.01 0.06 0.04 0.02 0.02 0.02 -0.02 0.03 7 1 0.11 0.02 -0.06 0.31 0.05 -0.20 -0.33 -0.06 0.21 8 1 0.16 0.03 0.31 -0.04 0.04 -0.22 0.03 -0.14 0.20 9 1 0.27 -0.03 0.48 0.13 -0.06 0.15 -0.05 0.08 0.11 10 6 -0.01 0.03 0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 11 6 0.01 0.03 -0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 12 1 -0.27 -0.03 -0.48 0.13 0.06 0.15 0.05 0.08 -0.12 13 1 -0.16 0.03 -0.31 -0.04 -0.04 -0.22 -0.02 -0.14 -0.20 14 1 0.14 -0.08 0.08 -0.30 0.39 -0.01 -0.30 0.39 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 18 1 -0.14 -0.08 -0.08 -0.30 -0.39 -0.01 0.30 0.39 0.01 19 1 -0.11 0.02 0.06 0.31 -0.05 -0.20 0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6723 976.2141 985.6458 Red. masses -- 1.6687 2.9059 1.6946 Frc consts -- 0.8998 1.6316 0.9700 IR Inten -- 21.2938 194.9599 0.0190 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.07 -0.02 -0.01 -0.04 -0.06 0.00 -0.13 2 6 -0.06 0.04 -0.08 0.04 0.00 0.07 0.05 -0.01 0.08 3 6 0.01 -0.01 0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.03 4 6 0.01 0.00 0.01 -0.03 -0.02 -0.05 0.01 0.00 0.03 5 6 -0.06 -0.04 -0.08 0.04 0.00 0.07 -0.05 -0.01 -0.08 6 6 0.02 -0.01 0.07 -0.02 0.01 -0.04 0.06 0.00 0.13 7 1 -0.18 0.05 -0.07 -0.02 0.15 -0.39 0.06 0.00 -0.02 8 1 -0.19 -0.03 -0.32 0.08 -0.01 0.17 0.26 0.03 0.51 9 1 0.17 0.03 0.43 -0.19 0.01 -0.30 -0.15 -0.01 -0.33 10 6 0.04 0.00 -0.02 0.03 0.05 0.06 -0.01 0.01 0.01 11 6 0.04 0.00 -0.02 0.03 -0.05 0.06 0.01 0.01 -0.01 12 1 0.17 -0.03 0.43 -0.19 -0.01 -0.30 0.15 -0.01 0.33 13 1 -0.19 0.03 -0.32 0.08 0.01 0.17 -0.26 0.03 -0.51 14 1 -0.04 -0.21 -0.16 -0.25 0.06 -0.17 0.02 -0.07 -0.03 15 16 -0.01 0.00 -0.01 -0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.07 0.00 -0.04 0.19 0.00 -0.09 0.00 0.00 0.00 17 8 -0.03 0.00 0.09 -0.07 0.00 0.20 0.00 0.00 0.00 18 1 -0.03 0.22 -0.16 -0.25 -0.06 -0.17 -0.02 -0.07 0.03 19 1 -0.18 -0.05 -0.08 -0.02 -0.15 -0.39 -0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1665 1049.1435 1103.5315 Red. masses -- 1.7305 1.1966 1.8016 Frc consts -- 1.0716 0.7760 1.2927 IR Inten -- 38.3214 2.1937 3.3063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 0.03 2 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 3 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 4 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 5 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 6 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 0.03 7 1 -0.25 0.15 -0.36 0.29 -0.11 0.31 0.04 0.01 -0.03 8 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 9 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 10 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 11 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 -0.01 0.01 12 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 0.53 -0.06 -0.27 13 1 -0.02 0.05 0.03 -0.01 0.03 0.02 0.02 -0.31 -0.01 14 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 15 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 19 1 -0.25 -0.14 -0.35 -0.29 -0.11 -0.31 0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0180 1193.3643 1223.2063 Red. masses -- 1.3488 1.0583 17.7509 Frc consts -- 1.0786 0.8880 15.6484 IR Inten -- 11.2433 1.5626 220.8316 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 3 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 4 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 8 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 9 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 10 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 11 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 12 1 0.30 -0.05 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 14 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 18 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 19 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8206 1304.7119 1314.1307 Red. masses -- 1.3217 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4119 56.0194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 0.01 2 6 -0.01 -0.03 0.00 -0.04 0.03 0.02 0.01 0.02 0.00 3 6 -0.05 0.08 0.03 -0.02 -0.05 0.00 0.06 -0.01 -0.03 4 6 0.05 0.08 -0.03 0.02 -0.05 0.00 0.06 0.01 -0.03 5 6 0.01 -0.03 0.00 0.04 0.03 -0.02 0.01 -0.02 0.00 6 6 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.01 7 1 -0.07 -0.01 0.00 0.43 0.01 -0.28 -0.38 -0.01 0.26 8 1 0.05 0.07 -0.02 0.10 0.20 -0.05 -0.05 -0.03 0.02 9 1 0.61 -0.04 -0.29 0.00 0.02 0.00 -0.18 0.02 0.09 10 6 0.00 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.01 0.00 11 6 0.00 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.01 0.00 12 1 -0.61 -0.04 0.29 0.00 0.02 0.00 -0.18 -0.02 0.09 13 1 -0.05 0.07 0.02 -0.10 0.20 0.05 -0.05 0.03 0.02 14 1 -0.05 0.12 0.00 -0.15 0.39 0.02 -0.19 0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.12 0.00 0.15 0.39 -0.02 -0.19 -0.45 0.00 19 1 0.07 -0.01 0.00 -0.43 0.01 0.28 -0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7772 1381.9612 1449.3567 Red. masses -- 2.0054 1.9511 6.6489 Frc consts -- 2.1686 2.1954 8.2290 IR Inten -- 0.1100 1.9024 28.9179 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 -0.02 0.15 0.01 -0.03 0.17 0.02 2 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 0.19 -0.11 -0.10 3 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 -0.17 0.36 0.08 4 6 0.06 0.08 -0.04 0.05 0.07 -0.02 -0.17 -0.36 0.08 5 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 0.19 0.11 -0.10 6 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 -0.03 -0.17 0.02 7 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 -0.26 0.03 0.10 8 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 -0.22 -0.31 0.11 9 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 0.02 -0.04 0.00 10 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 0.04 -0.02 -0.02 11 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 0.04 0.02 -0.02 12 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 0.02 0.04 0.00 13 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 -0.22 0.31 0.11 14 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 0.02 -0.07 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.31 0.02 0.01 0.21 -0.01 0.02 0.07 -0.02 19 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 -0.26 -0.03 0.10 40 41 42 A A A Frequencies -- 1532.4846 1640.6530 1652.0406 Red. masses -- 7.0164 9.5785 9.8629 Frc consts -- 9.7087 15.1909 15.8597 IR Inten -- 73.3200 3.5682 2.3296 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.04 -0.08 -0.05 0.04 0.28 0.32 -0.14 2 6 -0.16 -0.05 0.07 0.00 0.05 -0.01 -0.29 -0.21 0.14 3 6 0.28 0.26 -0.09 0.43 0.17 -0.16 -0.14 -0.06 0.05 4 6 0.28 -0.26 -0.09 -0.43 0.17 0.16 -0.14 0.06 0.05 5 6 -0.16 0.05 0.07 0.00 0.05 0.01 -0.29 0.21 0.14 6 6 0.08 -0.02 -0.04 0.09 -0.05 -0.04 0.28 -0.32 -0.14 7 1 -0.09 -0.12 -0.06 0.06 -0.17 -0.06 -0.01 0.07 0.03 8 1 0.10 0.08 -0.04 0.00 0.12 0.01 0.19 0.04 -0.10 9 1 0.24 -0.04 -0.09 0.09 0.03 -0.03 -0.04 -0.18 0.01 10 6 -0.17 -0.19 0.11 -0.31 -0.19 0.11 0.13 0.07 -0.05 11 6 -0.17 0.19 0.11 0.31 -0.19 -0.11 0.13 -0.07 -0.05 12 1 0.24 0.04 -0.09 -0.09 0.03 0.03 -0.04 0.18 0.01 13 1 0.10 -0.08 -0.04 0.00 0.12 -0.01 0.19 -0.04 -0.10 14 1 -0.24 -0.21 -0.14 0.18 0.11 -0.07 0.08 0.04 -0.04 15 16 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.24 0.21 -0.14 -0.18 0.11 0.07 0.08 -0.04 -0.04 19 1 -0.09 0.12 -0.06 -0.06 -0.17 0.06 -0.01 -0.06 0.03 43 44 45 A A A Frequencies -- 1729.2932 2698.7073 2702.1078 Red. masses -- 9.5879 1.0940 1.0952 Frc consts -- 16.8931 4.6942 4.7116 IR Inten -- 0.4878 17.2373 90.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 0.07 0.36 0.07 0.07 0.38 0.07 8 1 0.03 -0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.08 -0.17 -0.03 0.00 -0.03 0.00 0.00 -0.03 0.00 10 6 -0.01 -0.02 0.01 0.03 -0.04 -0.04 0.03 -0.04 -0.04 11 6 0.01 -0.02 -0.01 -0.03 -0.04 0.04 0.03 0.04 -0.04 12 1 -0.08 -0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 13 1 -0.03 -0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.02 0.39 0.15 -0.43 -0.38 -0.14 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 -0.39 0.15 0.42 -0.38 0.14 0.42 19 1 -0.01 -0.02 0.00 -0.07 0.36 -0.07 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0359 2748.4191 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.5013 53.1303 58.8425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 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 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 7 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 8 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 14 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0089 2761.6556 2770.5823 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7839 IR Inten -- 421.1896 249.4371 21.0999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 6 6 -0.01 -0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 7 1 0.07 0.55 0.12 0.03 0.23 0.05 0.06 0.52 0.12 8 1 -0.10 0.06 0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 9 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 10 6 -0.02 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 11 6 0.02 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 12 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 13 1 0.10 0.06 -0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 14 1 -0.23 -0.11 0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 -0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 19 1 -0.07 0.56 -0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.957072574.169202756.99147 X 0.99977 0.00001 -0.02125 Y -0.00001 1.00000 0.00007 Z 0.02125 -0.00007 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00536 0.70110 0.65461 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.6 (Joules/Mol) 82.55392 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.92 111.80 140.88 215.67 237.91 (Kelvin) 327.48 347.32 413.86 526.86 590.21 636.65 646.37 699.72 803.36 1019.00 1049.47 1066.59 1169.75 1180.70 1236.68 1286.71 1358.97 1375.30 1376.44 1404.55 1418.12 1474.98 1509.48 1587.73 1676.20 1716.98 1759.92 1825.55 1877.19 1890.74 1949.22 1988.33 2085.30 2204.90 2360.53 2376.92 2488.06 3882.83 3887.73 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095059 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.781 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.280 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.495 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.793 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188839D-43 -43.723908 -100.678019 Total V=0 0.614422D+17 16.788466 38.656873 Vib (Bot) 0.243828D-57 -57.612916 -132.658641 Vib (Bot) 1 0.280005D+01 0.447165 1.029636 Vib (Bot) 2 0.265128D+01 0.423456 0.975044 Vib (Bot) 3 0.209675D+01 0.321547 0.740388 Vib (Bot) 4 0.135272D+01 0.131209 0.302120 Vib (Bot) 5 0.122059D+01 0.086570 0.199334 Vib (Bot) 6 0.866223D+00 -0.062370 -0.143613 Vib (Bot) 7 0.811748D+00 -0.090579 -0.208565 Vib (Bot) 8 0.665675D+00 -0.176738 -0.406954 Vib (Bot) 9 0.498464D+00 -0.302366 -0.696224 Vib (Bot) 10 0.431217D+00 -0.365305 -0.841145 Vib (Bot) 11 0.389895D+00 -0.409052 -0.941877 Vib (Bot) 12 0.381953D+00 -0.417990 -0.962458 Vib (Bot) 13 0.342022D+00 -0.465946 -1.072880 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277274 Vib (V=0) 0.793339D+03 2.899459 6.676251 Vib (V=0) 1 0.334434D+01 0.524310 1.207269 Vib (V=0) 2 0.319802D+01 0.504881 1.162531 Vib (V=0) 3 0.265554D+01 0.424153 0.976649 Vib (V=0) 4 0.194217D+01 0.288288 0.663807 Vib (V=0) 5 0.181903D+01 0.259840 0.598303 Vib (V=0) 6 0.150017D+01 0.176141 0.405579 Vib (V=0) 7 0.145338D+01 0.162379 0.373893 Vib (V=0) 8 0.133254D+01 0.124680 0.287087 Vib (V=0) 9 0.120602D+01 0.081355 0.187327 Vib (V=0) 10 0.116026D+01 0.064557 0.148647 Vib (V=0) 11 0.113405D+01 0.054632 0.125795 Vib (V=0) 12 0.112920D+01 0.052769 0.121506 Vib (V=0) 13 0.110579D+01 0.043672 0.100558 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904677D+06 5.956494 13.715333 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002557 -0.000008321 -0.000001849 2 6 -0.000006646 -0.000005992 -0.000006329 3 6 0.000010060 -0.000009875 0.000003222 4 6 0.000012952 0.000016145 0.000005940 5 6 -0.000006725 0.000005483 -0.000006631 6 6 0.000001513 0.000007992 -0.000000818 7 1 -0.000000021 0.000001927 -0.000003850 8 1 -0.000000836 -0.000000337 0.000001526 9 1 -0.000000959 -0.000000271 0.000001597 10 6 0.000000115 -0.000007294 0.000014433 11 6 -0.000010280 0.000000975 0.000019148 12 1 -0.000000168 0.000000279 0.000000813 13 1 -0.000000618 0.000000297 0.000000894 14 1 -0.000002995 0.000000932 -0.000001668 15 16 0.000002300 0.000013131 -0.000021976 16 8 0.000001541 -0.000007178 0.000005052 17 8 0.000001036 -0.000005951 -0.000005622 18 1 -0.000003040 0.000000856 -0.000000231 19 1 0.000000216 -0.000002797 -0.000003650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021976 RMS 0.000006847 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014241 RMS 0.000003431 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04193 0.00526 0.00664 0.00668 0.00751 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03021 0.03192 0.03766 0.04068 0.04336 Eigenvalues --- 0.04549 0.04989 0.04998 0.05699 0.10315 Eigenvalues --- 0.10930 0.11041 0.11053 0.12194 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31691 0.35721 0.39205 0.42879 Eigenvalues --- 0.49760 0.52290 0.57018 0.60775 0.63733 Eigenvalues --- 0.70470 Eigenvectors required to have negative eigenvalues: R14 R17 D27 D22 D30 1 -0.56795 -0.56788 -0.24233 0.24228 -0.19990 D19 A31 A28 A24 R9 1 0.19986 0.12035 0.10390 0.10387 0.09786 Angle between quadratic step and forces= 69.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015245 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00001 0.00001 2.56041 R2 2.73628 0.00001 0.00000 0.00001 0.00001 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00001 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75870 0.00001 0.00000 0.00000 0.00000 2.75870 R7 2.59698 0.00000 0.00000 0.00005 0.00005 2.59703 R8 2.75390 0.00001 0.00000 0.00001 0.00001 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47532 0.00001 0.00000 -0.00048 -0.00048 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R17 4.47471 0.00001 0.00000 0.00013 0.00013 4.47484 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 2.69420 0.00000 0.00000 0.00002 0.00002 2.69421 R20 2.69084 0.00001 0.00000 0.00001 0.00001 2.69085 A1 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A2 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11906 0.00000 0.00000 -0.00001 -0.00001 2.11904 A5 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A6 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A7 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A8 2.11850 0.00000 0.00000 0.00001 0.00001 2.11851 A9 2.09118 0.00000 0.00000 -0.00004 -0.00004 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09118 0.00000 0.00000 -0.00004 -0.00004 2.09115 A12 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A13 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11524 0.00000 0.00000 -0.00003 -0.00003 2.11521 A20 1.59435 0.00000 0.00000 0.00005 0.00005 1.59440 A21 2.16695 0.00000 0.00000 -0.00006 -0.00006 2.16689 A22 1.97807 0.00000 0.00000 -0.00019 -0.00019 1.97789 A23 1.95088 0.00000 0.00000 0.00004 0.00004 1.95092 A24 1.44588 0.00000 0.00000 0.00026 0.00026 1.44614 A25 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A26 1.59447 0.00000 0.00000 -0.00007 -0.00007 1.59440 A27 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A28 1.44608 0.00000 0.00000 0.00006 0.00006 1.44614 A29 1.95087 0.00000 0.00000 0.00004 0.00004 1.95092 A30 1.97794 0.00000 0.00000 -0.00006 -0.00006 1.97789 A31 1.27897 0.00000 0.00000 0.00002 0.00002 1.27900 A32 1.86972 -0.00001 0.00000 -0.00031 -0.00031 1.86940 A33 1.98244 0.00000 0.00000 -0.00002 -0.00002 1.98242 A34 1.86934 0.00000 0.00000 0.00006 0.00006 1.86940 A35 1.98211 0.00001 0.00000 0.00030 0.00030 1.98242 A36 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 D1 0.02602 0.00000 0.00000 -0.00002 -0.00002 0.02600 D2 -3.13343 0.00000 0.00000 -0.00006 -0.00006 -3.13348 D3 -3.12072 0.00000 0.00000 0.00004 0.00004 -3.12068 D4 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 3.13668 0.00000 0.00000 0.00002 0.00002 3.13670 D7 -3.13662 0.00000 0.00000 -0.00007 -0.00007 -3.13670 D8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D9 -0.02539 0.00000 0.00000 0.00005 0.00005 -0.02534 D10 -2.98496 0.00000 0.00000 0.00013 0.00013 -2.98483 D11 3.13332 0.00000 0.00000 0.00009 0.00009 3.13341 D12 0.17375 0.00000 0.00000 0.00017 0.00017 0.17392 D13 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D14 -2.96248 0.00000 0.00000 0.00003 0.00003 -2.96244 D15 2.96256 0.00000 0.00000 -0.00012 -0.00012 2.96244 D16 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D17 0.09456 0.00000 0.00000 0.00006 0.00006 0.09463 D18 2.16311 0.00000 0.00000 -0.00014 -0.00014 2.16298 D19 -2.68431 0.00000 0.00000 0.00022 0.00022 -2.68408 D20 -2.86171 0.00000 0.00000 0.00014 0.00014 -2.86157 D21 -0.79316 0.00000 0.00000 -0.00006 -0.00006 -0.79322 D22 0.64260 0.00000 0.00000 0.00030 0.00030 0.64290 D23 0.02533 0.00000 0.00000 0.00001 0.00001 0.02534 D24 -3.13339 0.00000 0.00000 -0.00002 -0.00002 -3.13341 D25 2.98490 0.00000 0.00000 -0.00007 -0.00007 2.98483 D26 -0.17382 0.00000 0.00000 -0.00010 -0.00010 -0.17392 D27 -0.64284 0.00000 0.00000 -0.00006 -0.00006 -0.64290 D28 0.79325 0.00000 0.00000 -0.00003 -0.00003 0.79322 D29 2.86173 0.00000 0.00000 -0.00015 -0.00015 2.86157 D30 2.68406 0.00000 0.00000 0.00002 0.00002 2.68408 D31 -2.16303 0.00000 0.00000 0.00005 0.00005 -2.16298 D32 -0.09456 0.00000 0.00000 -0.00007 -0.00007 -0.09463 D33 -0.02602 0.00000 0.00000 0.00002 0.00002 -0.02600 D34 3.12070 0.00000 0.00000 -0.00002 -0.00002 3.12068 D35 3.13344 0.00000 0.00000 0.00005 0.00005 3.13348 D36 -0.00303 0.00000 0.00000 0.00001 0.00001 -0.00302 D37 0.87969 0.00000 0.00000 0.00004 0.00004 0.87973 D38 2.68132 0.00000 0.00000 0.00019 0.00019 2.68151 D39 -1.02145 0.00000 0.00000 -0.00030 -0.00030 -1.02176 D40 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D41 -1.41920 0.00000 0.00000 0.00013 0.00013 -1.41907 D42 1.16121 0.00000 0.00000 -0.00037 -0.00037 1.16084 D43 -1.28921 0.00000 0.00000 0.00012 0.00012 -1.28909 D44 0.51243 0.00000 0.00000 0.00027 0.00027 0.51270 D45 3.09284 0.00000 0.00000 -0.00022 -0.00022 3.09261 D46 -0.87967 0.00000 0.00000 -0.00006 -0.00006 -0.87973 D47 -2.68180 0.00000 0.00000 0.00029 0.00029 -2.68151 D48 1.02188 0.00000 0.00000 -0.00013 -0.00013 1.02176 D49 1.28914 0.00000 0.00000 -0.00006 -0.00006 1.28909 D50 -0.51299 0.00000 0.00000 0.00029 0.00029 -0.51270 D51 -3.09249 0.00000 0.00000 -0.00013 -0.00013 -3.09261 D52 -3.06234 0.00000 0.00000 0.00001 0.00001 -3.06233 D53 1.41871 0.00001 0.00000 0.00036 0.00036 1.41907 D54 -1.16079 0.00000 0.00000 -0.00006 -0.00006 -1.16084 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-7.972435D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(11,15) 2.3679 -DE/DX = 0.0 ! ! R18 R(11,19) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5938 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6238 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7818 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4129 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4373 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1423 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9769 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3811 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.816 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8159 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3808 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4128 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4371 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5939 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7818 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6236 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1941 -DE/DX = 0.0 ! ! A20 A(3,10,15) 91.3496 -DE/DX = 0.0 ! ! A21 A(3,10,18) 124.1571 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3351 -DE/DX = 0.0 ! ! A23 A(7,10,18) 111.7772 -DE/DX = 0.0 ! ! A24 A(15,10,18) 82.8428 -DE/DX = 0.0 ! ! A25 A(4,11,14) 124.1541 -DE/DX = 0.0 ! ! A26 A(4,11,15) 91.3566 -DE/DX = 0.0 ! ! A27 A(4,11,19) 121.1933 -DE/DX = 0.0 ! ! A28 A(14,11,15) 82.8544 -DE/DX = 0.0 ! ! A29 A(14,11,19) 111.7769 -DE/DX = 0.0 ! ! A30 A(15,11,19) 113.3277 -DE/DX = 0.0 ! ! A31 A(10,15,11) 73.2798 -DE/DX = 0.0 ! ! A32 A(10,15,16) 107.1269 -DE/DX = 0.0 ! ! A33 A(10,15,17) 113.5853 -DE/DX = 0.0 ! ! A34 A(11,15,16) 107.1052 -DE/DX = 0.0 ! ! A35 A(11,15,17) 113.5666 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5844 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.4908 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.532 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8039 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1732 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.001 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7183 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7153 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0019 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.4549 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -171.0255 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5259 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 9.9552 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0025 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -169.7373 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 169.7421 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0023 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 5.4181 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 123.9372 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -153.7994 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -163.9639 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -45.4448 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 36.8185 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.4515 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.53 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 171.0224 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -9.959 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -36.8322 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 45.4501 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 163.9648 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 153.7855 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -123.9323 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -5.4176 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4909 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 178.8028 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.5327 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1736 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) 50.4024 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) 153.6284 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) -58.5249 -DE/DX = 0.0 ! ! D40 D(7,10,15,11) 175.4599 -DE/DX = 0.0 ! ! D41 D(7,10,15,16) -81.3141 -DE/DX = 0.0 ! ! D42 D(7,10,15,17) 66.5326 -DE/DX = 0.0 ! ! D43 D(18,10,15,11) -73.8662 -DE/DX = 0.0 ! ! D44 D(18,10,15,16) 29.3599 -DE/DX = 0.0 ! ! D45 D(18,10,15,17) 177.2065 -DE/DX = 0.0 ! ! D46 D(4,11,15,10) -50.4014 -DE/DX = 0.0 ! ! D47 D(4,11,15,16) -153.6558 -DE/DX = 0.0 ! ! D48 D(4,11,15,17) 58.5497 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) 73.8625 -DE/DX = 0.0 ! ! D50 D(14,11,15,16) -29.3919 -DE/DX = 0.0 ! ! D51 D(14,11,15,17) -177.1865 -DE/DX = 0.0 ! ! D52 D(19,11,15,10) -175.4592 -DE/DX = 0.0 ! ! D53 D(19,11,15,16) 81.2863 -DE/DX = 0.0 ! ! D54 D(19,11,15,17) -66.5082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C8H8O2S1|EJR15|14-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex ercise3_cheleotropic_pm6_ts||0,1|C,-2.944580901,-0.7199251992,-0.44836 00769|C,-1.8819824164,-1.412120959,0.0286378572|C,-0.7212381203,-0.731 4250275,0.5881634079|C,-0.7193698921,0.7284083867,0.5919929249|C,-1.87 83802925,1.4150060674,0.0361093809|C,-2.9427396667,0.728047874,-0.4445 237476|H,0.5365006195,-2.4689364813,0.6654287606|H,-3.8222128223,-1.22 55856365,-0.8497983684|H,-1.8656049277,-2.5018854073,0.0254193281|C,0. 427308647,-1.4170304933,0.9034177011|C,0.4309573759,1.4094168287,0.910 791608|H,-1.8592414766,2.5047275764,0.0386712772|H,-3.8190944088,1.238 0587428,-0.843241686|H,1.141983253,1.0856137767,1.6649607364|S,1.72055 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Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:28:53 2017.