Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1980. 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 22-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\S ECOND\ENDO\BB_TS_PM6.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70981 -1.56406 0.04743 C 0.12683 0.79245 1.2585 C 0.09078 -1.63384 1.16065 H 0.51353 -2.57477 1.49913 C 0.52363 -0.41464 1.77021 H 1.25902 -0.46888 2.57531 H 0.53398 1.72436 1.653 H -0.91373 -2.44553 -0.5632 C -1.05815 0.90812 0.38744 C -1.55256 -0.36556 -0.20211 O 0.69041 -0.83105 -1.17816 O 2.76452 0.54175 -0.3696 S 1.41857 0.36128 -0.7923 C -1.64378 2.09541 0.16603 C -2.69504 -0.46977 -0.89572 H -2.51671 2.2253 -0.45543 H -3.36116 0.36123 -1.07927 H -1.29634 3.01985 0.60144 H -3.04645 -1.39638 -1.32667 Add virtual bond connecting atoms O11 and C1 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.373 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0915 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4862 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.0 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3698 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0908 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4752 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4302 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3423 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3406 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4494 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4223 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(14,18) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 121.4317 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 120.5148 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 96.1566 calculate D2E/DX2 analytically ! ! A4 A(8,1,10) 116.83 calculate D2E/DX2 analytically ! ! A5 A(8,1,11) 94.8156 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 89.9168 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 120.6389 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 121.4901 calculate D2E/DX2 analytically ! ! A9 A(7,2,9) 116.5112 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 121.5935 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 118.6024 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 119.2175 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 120.2876 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 120.9562 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 118.4123 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.7032 calculate D2E/DX2 analytically ! ! A17 A(2,9,14) 121.1459 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 123.1478 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.8046 calculate D2E/DX2 analytically ! ! A20 A(1,10,15) 120.4922 calculate D2E/DX2 analytically ! ! A21 A(9,10,15) 123.6886 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 119.3462 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 131.2186 calculate D2E/DX2 analytically ! ! A24 A(9,14,16) 123.66 calculate D2E/DX2 analytically ! ! A25 A(9,14,18) 123.4107 calculate D2E/DX2 analytically ! ! A26 A(16,14,18) 112.9257 calculate D2E/DX2 analytically ! ! A27 A(10,15,17) 123.5988 calculate D2E/DX2 analytically ! ! A28 A(10,15,19) 123.3741 calculate D2E/DX2 analytically ! ! A29 A(17,15,19) 113.0268 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -2.7742 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 168.3727 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 164.1876 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -24.6655 calculate D2E/DX2 analytically ! ! D5 D(11,1,3,4) -102.2646 calculate D2E/DX2 analytically ! ! D6 D(11,1,3,5) 68.8823 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 26.7629 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,15) -151.897 calculate D2E/DX2 analytically ! ! D9 D(8,1,10,9) -165.6948 calculate D2E/DX2 analytically ! ! D10 D(8,1,10,15) 15.6453 calculate D2E/DX2 analytically ! ! D11 D(11,1,10,9) -70.3389 calculate D2E/DX2 analytically ! ! D12 D(11,1,10,15) 111.0012 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,13) -53.1666 calculate D2E/DX2 analytically ! ! D14 D(8,1,11,13) -175.5412 calculate D2E/DX2 analytically ! ! D15 D(10,1,11,13) 67.534 calculate D2E/DX2 analytically ! ! D16 D(7,2,5,3) -173.6494 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) -0.4896 calculate D2E/DX2 analytically ! ! D18 D(9,2,5,3) 20.1279 calculate D2E/DX2 analytically ! ! D19 D(9,2,5,6) -166.7123 calculate D2E/DX2 analytically ! ! D20 D(5,2,9,10) -16.539 calculate D2E/DX2 analytically ! ! D21 D(5,2,9,14) 162.8378 calculate D2E/DX2 analytically ! ! D22 D(7,2,9,10) 176.6981 calculate D2E/DX2 analytically ! ! D23 D(7,2,9,14) -3.9252 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 0.9293 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -172.4023 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) 172.2907 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -1.0409 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -6.0824 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,15) 172.5298 calculate D2E/DX2 analytically ! ! D30 D(14,9,10,1) 174.5547 calculate D2E/DX2 analytically ! ! D31 D(14,9,10,15) -6.8331 calculate D2E/DX2 analytically ! ! D32 D(2,9,14,16) -179.397 calculate D2E/DX2 analytically ! ! D33 D(2,9,14,18) -0.1365 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,16) -0.0677 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,18) 179.1928 calculate D2E/DX2 analytically ! ! D36 D(1,10,15,17) 177.9689 calculate D2E/DX2 analytically ! ! D37 D(1,10,15,19) -1.8205 calculate D2E/DX2 analytically ! ! D38 D(9,10,15,17) -0.5812 calculate D2E/DX2 analytically ! ! D39 D(9,10,15,19) 179.6295 calculate D2E/DX2 analytically ! ! D40 D(1,11,13,12) 108.1267 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. 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 -0.709810 -1.564061 0.047433 2 6 0 0.126829 0.792445 1.258500 3 6 0 0.090784 -1.633838 1.160654 4 1 0 0.513527 -2.574770 1.499127 5 6 0 0.523625 -0.414639 1.770205 6 1 0 1.259015 -0.468882 2.575312 7 1 0 0.533980 1.724359 1.652999 8 1 0 -0.913729 -2.445525 -0.563198 9 6 0 -1.058145 0.908118 0.387438 10 6 0 -1.552562 -0.365555 -0.202114 11 8 0 0.690412 -0.831054 -1.178160 12 8 0 2.764518 0.541754 -0.369596 13 16 0 1.418565 0.361283 -0.792299 14 6 0 -1.643779 2.095412 0.166026 15 6 0 -2.695044 -0.469768 -0.895720 16 1 0 -2.516712 2.225298 -0.455428 17 1 0 -3.361163 0.361232 -1.079273 18 1 0 -1.296344 3.019851 0.601440 19 1 0 -3.046450 -1.396382 -1.326674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.778447 0.000000 3 C 1.372982 2.428523 0.000000 4 H 2.150698 3.397878 1.085647 0.000000 5 C 2.410493 1.369796 1.430157 2.177097 0.000000 6 H 3.386128 2.146342 2.173279 2.479655 1.091759 7 H 3.865044 1.090809 3.422910 4.301930 2.142232 8 H 1.091527 3.858211 2.153961 2.511364 3.411049 9 C 2.519645 1.475226 2.894726 3.979512 2.482685 10 C 1.486244 2.508926 2.483196 3.470386 2.864089 11 O 2.000000 2.981725 2.544419 3.199953 2.982294 12 O 4.084033 3.109814 3.771435 4.274554 3.242690 13 S 2.990331 2.461759 3.091526 3.832771 2.823012 14 C 3.778638 2.454847 4.231465 5.314295 3.683936 15 C 2.455233 3.767866 3.653022 4.523412 4.179716 16 H 4.228121 3.461058 4.929877 6.003606 4.600691 17 H 3.464952 4.221044 4.573130 5.502861 4.879865 18 H 4.654374 2.723690 4.888115 5.948215 4.058820 19 H 2.715911 4.641529 4.010664 4.695443 4.826998 6 7 8 9 10 6 H 0.000000 7 H 2.487296 0.000000 8 H 4.298625 4.939162 0.000000 9 C 3.471621 2.191519 3.488766 0.000000 10 C 3.953446 3.487527 2.205621 1.488040 0.000000 11 O 3.813532 3.817076 2.357533 2.921176 2.490038 12 O 3.458382 3.234926 4.742449 3.914087 4.414571 13 S 3.472094 2.935975 3.656536 2.797302 3.115158 14 C 4.561412 2.662969 4.656699 1.342258 2.490021 15 C 5.261430 4.662270 2.680908 2.494895 1.340602 16 H 5.540768 3.742075 4.939409 2.138412 2.776017 17 H 5.949044 4.949299 3.759541 2.784640 2.137444 18 H 4.753661 2.476724 5.601170 2.135873 3.488885 19 H 5.884112 5.606867 2.496417 3.493173 2.135168 11 12 13 14 15 11 O 0.000000 12 O 2.615395 0.000000 13 S 1.449401 1.422265 0.000000 14 C 3.977372 4.704660 3.647402 0.000000 15 C 3.416374 5.577347 4.197990 2.968604 0.000000 16 H 4.488794 5.543742 4.367429 1.079392 2.736611 17 H 4.224522 6.169295 4.788335 2.739992 1.080725 18 H 4.684404 4.855355 4.047372 1.079298 4.046639 19 H 3.782300 6.199977 4.828178 4.048242 1.080658 16 17 18 19 16 H 0.000000 17 H 2.139398 0.000000 18 H 1.799328 3.762516 0.000000 19 H 3.762480 1.802625 5.126754 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709810 -1.564061 0.047433 2 6 0 0.126829 0.792445 1.258500 3 6 0 0.090784 -1.633838 1.160654 4 1 0 0.513527 -2.574770 1.499127 5 6 0 0.523625 -0.414639 1.770205 6 1 0 1.259015 -0.468882 2.575312 7 1 0 0.533980 1.724359 1.652999 8 1 0 -0.913729 -2.445525 -0.563198 9 6 0 -1.058145 0.908118 0.387438 10 6 0 -1.552562 -0.365555 -0.202114 11 8 0 0.690412 -0.831054 -1.178160 12 8 0 2.764518 0.541754 -0.369596 13 16 0 1.418565 0.361283 -0.792299 14 6 0 -1.643779 2.095412 0.166026 15 6 0 -2.695044 -0.469768 -0.895720 16 1 0 -2.516712 2.225298 -0.455428 17 1 0 -3.361163 0.361232 -1.079273 18 1 0 -1.296344 3.019851 0.601440 19 1 0 -3.046450 -1.396382 -1.326674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5125235 0.9320143 0.8597938 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6403303051 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=1902581. 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) = 0.531129401071E-02 A.U. after 20 cycles NFock= 19 Conv=0.74D-08 -V/T= 1.0002 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=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=9.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.79D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.40D-05 Max=9.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.41D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.46D-06 Max=8.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.44D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.08D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.63D-09 Max=4.10D-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 -- -1.17663 -1.11063 -1.08085 -1.01633 -0.99325 Alpha occ. eigenvalues -- -0.90262 -0.84532 -0.77233 -0.74561 -0.71963 Alpha occ. eigenvalues -- -0.63341 -0.60919 -0.60048 -0.58191 -0.54769 Alpha occ. eigenvalues -- -0.54343 -0.52724 -0.52418 -0.51255 -0.49206 Alpha occ. eigenvalues -- -0.47724 -0.45474 -0.44364 -0.43610 -0.42891 Alpha occ. eigenvalues -- -0.40317 -0.37696 -0.35017 -0.31540 Alpha virt. eigenvalues -- -0.03044 -0.01640 0.01415 0.02832 0.04638 Alpha virt. eigenvalues -- 0.08362 0.10090 0.13504 0.13670 0.15056 Alpha virt. eigenvalues -- 0.16490 0.17715 0.18949 0.19590 0.20532 Alpha virt. eigenvalues -- 0.21080 0.21243 0.21423 0.21841 0.22214 Alpha virt. eigenvalues -- 0.22340 0.22847 0.23502 0.27998 0.28989 Alpha virt. eigenvalues -- 0.29460 0.30143 0.33186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.929377 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.309862 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323829 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832232 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.026045 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853631 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.832974 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.911341 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.992318 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.607922 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.607422 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.826261 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.396062 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.336587 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838622 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.840831 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839684 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841724 Mulliken charges: 1 1 C 0.070623 2 C -0.309862 3 C -0.323829 4 H 0.167768 5 C -0.026045 6 H 0.146369 7 H 0.167026 8 H 0.146724 9 C 0.088659 10 C 0.007682 11 O -0.607922 12 O -0.607422 13 S 1.173739 14 C -0.396062 15 C -0.336587 16 H 0.161378 17 H 0.159169 18 H 0.160316 19 H 0.158276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217347 2 C -0.142835 3 C -0.156061 5 C 0.120324 9 C 0.088659 10 C 0.007682 11 O -0.607922 12 O -0.607422 13 S 1.173739 14 C -0.074367 15 C -0.019142 APT charges: 1 1 C 0.070623 2 C -0.309862 3 C -0.323829 4 H 0.167768 5 C -0.026045 6 H 0.146369 7 H 0.167026 8 H 0.146724 9 C 0.088659 10 C 0.007682 11 O -0.607922 12 O -0.607422 13 S 1.173739 14 C -0.396062 15 C -0.336587 16 H 0.161378 17 H 0.159169 18 H 0.160316 19 H 0.158276 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.217347 2 C -0.142835 3 C -0.156061 5 C 0.120324 9 C 0.088659 10 C 0.007682 11 O -0.607922 12 O -0.607422 13 S 1.173739 14 C -0.074367 15 C -0.019142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9852 Y= 0.4027 Z= -0.1213 Tot= 2.0293 N-N= 3.466403303051D+02 E-N=-6.215273050598D+02 KE=-3.449935889575D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.221 12.623 97.693 28.279 3.643 63.062 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 -0.008047629 -0.004221650 0.007070702 2 6 -0.001138527 0.000373052 0.001810820 3 6 -0.000020247 -0.000021525 -0.000014533 4 1 0.000002502 0.000004772 0.000002134 5 6 0.000003312 0.000026570 0.000003709 6 1 -0.000000426 -0.000003527 -0.000002508 7 1 -0.000001458 -0.000001392 -0.000000655 8 1 -0.000002337 0.000004952 -0.000000801 9 6 -0.000004677 0.000001266 -0.000003465 10 6 0.000001096 -0.000002095 -0.000001496 11 8 0.008066723 0.004221452 -0.007062468 12 8 -0.000001487 -0.000004216 -0.000001889 13 16 0.001135919 -0.000376910 -0.001806132 14 6 0.000003621 -0.000000513 0.000007131 15 6 0.000002638 0.000002863 0.000003320 16 1 -0.000000145 0.000000149 -0.000002157 17 1 0.000001586 -0.000001174 -0.000001077 18 1 -0.000000626 -0.000001584 -0.000001546 19 1 0.000000163 -0.000000493 0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.008066723 RMS 0.002195544 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013285130 RMS 0.001665617 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02227 0.00189 0.00779 0.01052 0.01140 Eigenvalues --- 0.01703 0.01834 0.01940 0.01975 0.02083 Eigenvalues --- 0.02361 0.02839 0.03863 0.04202 0.04422 Eigenvalues --- 0.04538 0.06284 0.07734 0.08238 0.08530 Eigenvalues --- 0.08602 0.10189 0.10532 0.10701 0.10810 Eigenvalues --- 0.11001 0.13551 0.13707 0.14870 0.15394 Eigenvalues --- 0.17760 0.18070 0.26017 0.26134 0.26855 Eigenvalues --- 0.26927 0.27098 0.27749 0.27950 0.28067 Eigenvalues --- 0.28161 0.36943 0.37900 0.38956 0.45598 Eigenvalues --- 0.49411 0.56771 0.59007 0.69472 0.75526 Eigenvalues --- 0.76944 Eigenvectors required to have negative eigenvalues: R4 D18 D20 D4 D7 1 -0.75150 0.22209 -0.22006 -0.20639 0.19244 D21 D19 D3 D8 R14 1 -0.18100 0.17819 -0.16027 0.15441 0.14000 RFO step: Lambda0=4.434319051D-03 Lambda=-1.41409466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06976935 RMS(Int)= 0.00252950 Iteration 2 RMS(Cart)= 0.00363412 RMS(Int)= 0.00104680 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00104678 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59456 0.00030 0.00000 0.03411 0.03412 2.62868 R2 2.06269 0.00000 0.00000 0.00022 0.00022 2.06291 R3 2.80859 0.00024 0.00000 0.00775 0.00759 2.81618 R4 3.77945 0.01329 0.00000 -0.18846 -0.18846 3.59099 R5 2.58854 0.00005 0.00000 0.03569 0.03579 2.62433 R6 2.06133 0.00000 0.00000 0.00082 0.00082 2.06215 R7 2.78777 0.00015 0.00000 0.00412 0.00418 2.79196 R8 2.05157 0.00000 0.00000 -0.00117 -0.00117 2.05040 R9 2.70261 0.00038 0.00000 -0.03917 -0.03906 2.66354 R10 2.06313 0.00000 0.00000 0.00103 0.00103 2.06416 R11 2.81199 0.00034 0.00000 -0.00005 -0.00015 2.81184 R12 2.53650 0.00000 0.00000 -0.00183 -0.00183 2.53467 R13 2.53337 -0.00001 0.00000 -0.00213 -0.00213 2.53124 R14 2.73897 -0.00022 0.00000 0.04658 0.04658 2.78555 R15 2.68769 0.00000 0.00000 0.01530 0.01530 2.70299 R16 2.03976 0.00000 0.00000 -0.00038 -0.00038 2.03938 R17 2.03958 0.00000 0.00000 -0.00017 -0.00017 2.03941 R18 2.04227 0.00000 0.00000 0.00106 0.00106 2.04333 R19 2.04215 0.00000 0.00000 0.00032 0.00032 2.04246 A1 2.11938 0.00035 0.00000 -0.00359 -0.00405 2.11533 A2 2.10338 -0.00082 0.00000 -0.02308 -0.02641 2.07697 A3 1.67825 0.00147 0.00000 0.03726 0.03774 1.71599 A4 2.03907 0.00030 0.00000 0.00794 0.00746 2.04653 A5 1.65484 -0.00211 0.00000 0.01838 0.01808 1.67293 A6 1.56934 0.00134 0.00000 0.02871 0.02940 1.59875 A7 2.10555 0.00018 0.00000 -0.01104 -0.01333 2.09222 A8 2.12040 -0.00030 0.00000 -0.02196 -0.02733 2.09307 A9 2.03350 0.00016 0.00000 0.00210 -0.00065 2.03285 A10 2.12221 -0.00030 0.00000 -0.00903 -0.00785 2.11436 A11 2.07000 0.00046 0.00000 -0.01375 -0.01630 2.05370 A12 2.08074 -0.00008 0.00000 0.01985 0.02097 2.10171 A13 2.09941 0.00015 0.00000 -0.00906 -0.01159 2.08783 A14 2.11108 -0.00003 0.00000 -0.01139 -0.01033 2.10076 A15 2.06668 -0.00008 0.00000 0.01739 0.01842 2.08510 A16 2.01940 0.00012 0.00000 -0.01144 -0.01379 2.00561 A17 2.11439 -0.00006 0.00000 0.00766 0.00883 2.12322 A18 2.14933 -0.00005 0.00000 0.00384 0.00501 2.15435 A19 2.02117 0.00043 0.00000 -0.01172 -0.01421 2.00696 A20 2.10299 -0.00020 0.00000 0.00336 0.00459 2.10758 A21 2.15877 -0.00024 0.00000 0.00847 0.00971 2.16848 A22 2.08298 0.00589 0.00000 0.00832 0.00832 2.09130 A23 2.29020 -0.00001 0.00000 -0.05230 -0.05230 2.23790 A24 2.15827 0.00000 0.00000 0.00017 0.00017 2.15844 A25 2.15392 0.00000 0.00000 -0.00007 -0.00007 2.15386 A26 1.97093 0.00000 0.00000 -0.00012 -0.00012 1.97081 A27 2.15721 0.00000 0.00000 -0.00202 -0.00202 2.15518 A28 2.15328 0.00000 0.00000 0.00180 0.00180 2.15509 A29 1.97269 0.00000 0.00000 0.00022 0.00022 1.97291 D1 -0.04842 0.00018 0.00000 -0.01111 -0.01141 -0.05983 D2 2.93866 0.00077 0.00000 -0.03132 -0.03147 2.90719 D3 2.86561 -0.00064 0.00000 -0.10849 -0.10801 2.75761 D4 -0.43049 -0.00005 0.00000 -0.12871 -0.12807 -0.55857 D5 -1.78485 0.00168 0.00000 -0.05599 -0.05634 -1.84119 D6 1.20222 0.00227 0.00000 -0.07621 -0.07640 1.12582 D7 0.46710 0.00009 0.00000 0.11384 0.11317 0.58027 D8 -2.65110 0.00049 0.00000 0.10869 0.10834 -2.54276 D9 -2.89192 -0.00068 0.00000 0.01956 0.01910 -2.87282 D10 0.27306 -0.00028 0.00000 0.01441 0.01428 0.28734 D11 -1.22764 -0.00235 0.00000 0.05512 0.05513 -1.17252 D12 1.93734 -0.00195 0.00000 0.04997 0.05030 1.98764 D13 -0.92793 0.00042 0.00000 0.04662 0.04743 -0.88050 D14 -3.06377 0.00019 0.00000 0.04069 0.04054 -3.02323 D15 1.17869 -0.00015 0.00000 0.02927 0.02860 1.20729 D16 -3.03075 -0.00020 0.00000 -0.00196 -0.00129 -3.03204 D17 -0.00855 0.00026 0.00000 -0.03113 -0.03035 -0.03889 D18 0.35130 -0.00043 0.00000 0.15180 0.15108 0.50238 D19 -2.90968 0.00002 0.00000 0.12264 0.12202 -2.78766 D20 -0.28866 0.00047 0.00000 -0.15642 -0.15557 -0.44423 D21 2.84206 0.00010 0.00000 -0.15003 -0.14937 2.69268 D22 3.08396 0.00024 0.00000 -0.00713 -0.00672 3.07725 D23 -0.06851 -0.00014 0.00000 -0.00074 -0.00052 -0.06902 D24 0.01622 0.00031 0.00000 -0.00427 -0.00439 0.01182 D25 -3.00899 -0.00014 0.00000 0.02605 0.02632 -2.98267 D26 3.00704 0.00086 0.00000 -0.02652 -0.02688 2.98016 D27 -0.01817 0.00042 0.00000 0.00381 0.00384 -0.01433 D28 -0.10616 -0.00041 0.00000 0.02609 0.02639 -0.07977 D29 3.01121 -0.00082 0.00000 0.03133 0.03131 3.04252 D30 3.04655 -0.00003 0.00000 0.01953 0.02004 3.06659 D31 -0.11926 -0.00043 0.00000 0.02477 0.02496 -0.09430 D32 -3.13107 0.00020 0.00000 -0.00413 -0.00405 -3.13511 D33 -0.00238 0.00020 0.00000 -0.00577 -0.00569 -0.00807 D34 -0.00118 -0.00020 0.00000 0.00266 0.00258 0.00140 D35 3.12750 -0.00020 0.00000 0.00101 0.00093 3.12844 D36 3.10614 -0.00021 0.00000 0.00296 0.00279 3.10894 D37 -0.03177 -0.00021 0.00000 0.00359 0.00342 -0.02835 D38 -0.01014 0.00021 0.00000 -0.00232 -0.00216 -0.01230 D39 3.13513 0.00021 0.00000 -0.00169 -0.00153 3.13360 D40 1.88717 0.00000 0.00000 -0.03712 -0.03712 1.85005 Item Value Threshold Converged? Maximum Force 0.013285 0.000450 NO RMS Force 0.001666 0.000300 NO Maximum Displacement 0.248639 0.001800 NO RMS Displacement 0.070208 0.001200 NO Predicted change in Energy= 1.842745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665215 -1.539602 -0.013293 2 6 0 0.195487 0.795595 1.137686 3 6 0 0.077649 -1.620175 1.160012 4 1 0 0.444662 -2.572815 1.527518 5 6 0 0.520685 -0.413561 1.738330 6 1 0 1.227790 -0.444268 2.570310 7 1 0 0.620114 1.724709 1.521425 8 1 0 -0.852600 -2.423581 -0.625794 9 6 0 -1.048330 0.916027 0.349496 10 6 0 -1.549992 -0.359923 -0.228703 11 8 0 0.677842 -0.804959 -1.139137 12 8 0 2.780029 0.459858 -0.239792 13 16 0 1.428856 0.386195 -0.703299 14 6 0 -1.665769 2.095294 0.184702 15 6 0 -2.713424 -0.486202 -0.880371 16 1 0 -2.577700 2.219583 -0.378847 17 1 0 -3.402070 0.332818 -1.035773 18 1 0 -1.307910 3.018487 0.614052 19 1 0 -3.062588 -1.418201 -1.301849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.742026 0.000000 3 C 1.391037 2.418746 0.000000 4 H 2.161817 3.400037 1.085026 0.000000 5 C 2.396353 1.388735 1.409486 2.170853 0.000000 6 H 3.385000 2.157620 2.166684 2.496280 1.092305 7 H 3.829250 1.091245 3.407806 4.301109 2.151542 8 H 1.091646 3.817257 2.167932 2.518316 3.393402 9 C 2.511675 1.477440 2.890863 3.973510 2.481626 10 C 1.490260 2.499787 2.483139 3.458301 2.856535 11 O 1.900271 2.824600 2.512150 3.207918 2.908214 12 O 3.989843 2.947885 3.686305 4.215974 3.127373 13 S 2.927445 2.253450 3.053393 3.834178 2.725057 14 C 3.775286 2.462045 4.218465 5.296066 3.672695 15 C 2.461024 3.765278 3.638564 4.486133 4.162010 16 H 4.233522 3.466724 4.915558 5.977958 4.584307 17 H 3.470130 4.228535 4.554569 5.459900 4.862174 18 H 4.645729 2.734162 4.871861 5.930311 4.048050 19 H 2.724429 4.633280 3.995327 4.651801 4.805396 6 7 8 9 10 6 H 0.000000 7 H 2.484732 0.000000 8 H 4.296602 4.897729 0.000000 9 C 3.458777 2.193420 3.484607 0.000000 10 C 3.944319 3.481091 2.214209 1.487960 0.000000 11 O 3.767298 3.671668 2.285982 2.856133 2.447487 12 O 3.335201 3.060550 4.653947 3.900216 4.406954 13 S 3.383284 2.719390 3.620206 2.743274 3.107325 14 C 4.529148 2.673840 4.662444 1.341290 2.492468 15 C 5.238523 4.665750 2.698317 2.500271 1.339475 16 H 5.502307 3.752592 4.959429 2.137455 2.780752 17 H 5.919738 4.965339 3.776985 2.792704 2.135754 18 H 4.716714 2.492883 5.600057 2.134879 3.490343 19 H 5.860844 5.604557 2.520295 3.497542 2.135309 11 12 13 14 15 11 O 0.000000 12 O 2.613001 0.000000 13 S 1.474050 1.430361 0.000000 14 C 3.956834 4.756045 3.645034 0.000000 15 C 3.416029 5.611007 4.236852 2.982630 0.000000 16 H 4.508265 5.641031 4.418040 1.079191 2.755217 17 H 4.236851 6.234427 4.842648 2.758736 1.081284 18 H 4.651411 4.897640 4.019237 1.079208 4.060986 19 H 3.793858 6.228262 4.877210 4.062707 1.080825 16 17 18 19 16 H 0.000000 17 H 2.161255 0.000000 18 H 1.799016 3.784210 0.000000 19 H 3.784247 1.803361 5.141378 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661705 -1.545496 0.038241 2 6 0 0.224763 0.825060 1.093392 3 6 0 0.123459 -1.589802 1.185645 4 1 0 0.509640 -2.529982 1.565391 5 6 0 0.579219 -0.365376 1.714526 6 1 0 1.316027 -0.369387 2.520894 7 1 0 0.656913 1.766660 1.436106 8 1 0 -0.865308 -2.446945 -0.542815 9 6 0 -1.047401 0.917012 0.347757 10 6 0 -1.561294 -0.377040 -0.176998 11 8 0 0.635125 -0.834618 -1.155037 12 8 0 2.760114 0.465898 -0.367095 13 16 0 1.393623 0.372139 -0.779217 14 6 0 -1.678003 2.087911 0.173417 15 6 0 -2.746609 -0.527519 -0.782453 16 1 0 -2.610434 2.191699 -0.359926 17 1 0 -3.445699 0.283139 -0.935039 18 1 0 -1.310895 3.024476 0.564272 19 1 0 -3.104688 -1.472623 -1.165520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5816246 0.9479163 0.8592599 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 348.4660454204 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.011110 -0.010628 -0.001609 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.624607871418E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 1.0002 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 0.000336565 0.001874401 -0.006985995 2 6 0.001837141 0.005673538 -0.004649742 3 6 0.004941175 0.002697794 0.005494717 4 1 -0.000345788 -0.000054556 0.000415103 5 6 0.000687992 -0.009275663 0.002300195 6 1 -0.000481935 -0.000043692 0.000342845 7 1 -0.000619825 0.000812274 0.001505971 8 1 -0.000141385 -0.000270449 -0.000099988 9 6 -0.002116587 0.000560677 -0.000118332 10 6 -0.001233873 0.000271428 -0.000161693 11 8 -0.005910584 -0.007242918 0.000176627 12 8 0.001231061 0.000059438 0.000894558 13 16 0.001440442 0.005157011 0.000847261 14 6 0.000132090 -0.000416428 0.000052537 15 6 0.000171893 0.000154558 0.000125487 16 1 0.000025251 0.000010493 -0.000117456 17 1 0.000036216 0.000010069 -0.000068889 18 1 0.000009457 0.000025804 0.000025684 19 1 0.000000694 -0.000003780 0.000021111 ------------------------------------------------------------------- Cartesian Forces: Max 0.009275663 RMS 0.002626494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007242045 RMS 0.001414321 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04480 0.00192 0.00804 0.01059 0.01337 Eigenvalues --- 0.01714 0.01828 0.01939 0.01985 0.02073 Eigenvalues --- 0.02357 0.02835 0.04147 0.04250 0.04422 Eigenvalues --- 0.04602 0.06275 0.07707 0.08231 0.08530 Eigenvalues --- 0.08602 0.10161 0.10491 0.10695 0.10806 Eigenvalues --- 0.10941 0.13532 0.13671 0.14867 0.15357 Eigenvalues --- 0.17746 0.18042 0.26016 0.26114 0.26855 Eigenvalues --- 0.26924 0.27081 0.27687 0.27947 0.28053 Eigenvalues --- 0.28138 0.36899 0.37844 0.38948 0.45583 Eigenvalues --- 0.49382 0.56721 0.58934 0.69079 0.75525 Eigenvalues --- 0.76932 Eigenvectors required to have negative eigenvalues: R4 D18 D20 D19 D4 1 0.75986 -0.21252 0.20809 -0.18127 0.17978 D21 R14 D7 D3 D8 1 0.17474 -0.17049 -0.16759 0.15388 -0.13663 RFO step: Lambda0=1.014630259D-03 Lambda=-5.49373174D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02626031 RMS(Int)= 0.00029562 Iteration 2 RMS(Cart)= 0.00045437 RMS(Int)= 0.00011992 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62868 0.00614 0.00000 -0.00614 -0.00616 2.62252 R2 2.06291 0.00030 0.00000 -0.00021 -0.00021 2.06270 R3 2.81618 0.00106 0.00000 -0.00326 -0.00328 2.81290 R4 3.59099 -0.00421 0.00000 0.09406 0.09406 3.68505 R5 2.62433 0.00724 0.00000 -0.00388 -0.00385 2.62047 R6 2.06215 0.00098 0.00000 0.00082 0.00082 2.06298 R7 2.79196 0.00220 0.00000 0.00047 0.00049 2.79245 R8 2.05040 0.00007 0.00000 0.00084 0.00084 2.05125 R9 2.66354 -0.00336 0.00000 0.00682 0.00683 2.67037 R10 2.06416 -0.00005 0.00000 -0.00078 -0.00078 2.06338 R11 2.81184 0.00065 0.00000 0.00023 0.00023 2.81206 R12 2.53467 -0.00041 0.00000 0.00034 0.00034 2.53501 R13 2.53124 -0.00023 0.00000 0.00075 0.00075 2.53199 R14 2.78555 0.00609 0.00000 -0.00753 -0.00753 2.77802 R15 2.70299 0.00146 0.00000 -0.00252 -0.00252 2.70047 R16 2.03938 0.00004 0.00000 0.00023 0.00023 2.03960 R17 2.03941 0.00004 0.00000 0.00016 0.00016 2.03957 R18 2.04333 -0.00001 0.00000 -0.00030 -0.00030 2.04303 R19 2.04246 -0.00001 0.00000 -0.00002 -0.00002 2.04244 A1 2.11533 -0.00012 0.00000 0.00081 0.00068 2.11602 A2 2.07697 -0.00023 0.00000 0.01107 0.01056 2.08753 A3 1.71599 0.00046 0.00000 -0.01553 -0.01545 1.70053 A4 2.04653 0.00026 0.00000 -0.00061 -0.00071 2.04582 A5 1.67293 -0.00022 0.00000 -0.00911 -0.00915 1.66378 A6 1.59875 0.00005 0.00000 -0.01075 -0.01064 1.58811 A7 2.09222 0.00017 0.00000 0.00151 0.00156 2.09378 A8 2.09307 -0.00079 0.00000 0.00695 0.00656 2.09963 A9 2.03285 0.00021 0.00000 0.00015 0.00019 2.03304 A10 2.11436 -0.00005 0.00000 0.00011 0.00021 2.11456 A11 2.05370 0.00051 0.00000 0.00920 0.00878 2.06248 A12 2.10171 -0.00038 0.00000 -0.00586 -0.00577 2.09594 A13 2.08783 -0.00031 0.00000 0.00487 0.00451 2.09234 A14 2.10076 0.00022 0.00000 0.00082 0.00094 2.10169 A15 2.08510 0.00014 0.00000 -0.00349 -0.00338 2.08172 A16 2.00561 0.00048 0.00000 0.00718 0.00685 2.01246 A17 2.12322 -0.00014 0.00000 -0.00439 -0.00422 2.11900 A18 2.15435 -0.00034 0.00000 -0.00281 -0.00264 2.15170 A19 2.00696 0.00012 0.00000 0.00672 0.00635 2.01331 A20 2.10758 0.00009 0.00000 -0.00228 -0.00209 2.10549 A21 2.16848 -0.00021 0.00000 -0.00446 -0.00428 2.16421 A22 2.09130 -0.00125 0.00000 -0.01239 -0.01239 2.07892 A23 2.23790 0.00013 0.00000 0.01011 0.01011 2.24801 A24 2.15844 -0.00001 0.00000 0.00010 0.00010 2.15854 A25 2.15386 0.00000 0.00000 0.00001 0.00001 2.15386 A26 1.97081 0.00001 0.00000 -0.00009 -0.00009 1.97072 A27 2.15518 0.00001 0.00000 0.00078 0.00078 2.15597 A28 2.15509 -0.00002 0.00000 -0.00074 -0.00074 2.15435 A29 1.97291 0.00000 0.00000 -0.00004 -0.00004 1.97287 D1 -0.05983 -0.00024 0.00000 -0.00735 -0.00738 -0.06720 D2 2.90719 0.00027 0.00000 0.01432 0.01434 2.92153 D3 2.75761 -0.00050 0.00000 0.03256 0.03264 2.79024 D4 -0.55857 0.00001 0.00000 0.05423 0.05436 -0.50421 D5 -1.84119 -0.00024 0.00000 0.01347 0.01341 -1.82778 D6 1.12582 0.00028 0.00000 0.03514 0.03512 1.16095 D7 0.58027 0.00009 0.00000 -0.04875 -0.04885 0.53142 D8 -2.54276 0.00017 0.00000 -0.04773 -0.04780 -2.59056 D9 -2.87282 -0.00023 0.00000 -0.01025 -0.01026 -2.88308 D10 0.28734 -0.00014 0.00000 -0.00923 -0.00922 0.27812 D11 -1.17252 -0.00044 0.00000 -0.02621 -0.02619 -1.19871 D12 1.98764 -0.00035 0.00000 -0.02519 -0.02515 1.96249 D13 -0.88050 -0.00050 0.00000 -0.02223 -0.02210 -0.90260 D14 -3.02323 -0.00042 0.00000 -0.01753 -0.01756 -3.04079 D15 1.20729 -0.00067 0.00000 -0.01475 -0.01485 1.19244 D16 -3.03204 -0.00082 0.00000 -0.01852 -0.01853 -3.05057 D17 -0.03889 -0.00049 0.00000 -0.00175 -0.00173 -0.04062 D18 0.50238 0.00030 0.00000 -0.04343 -0.04349 0.45889 D19 -2.78766 0.00063 0.00000 -0.02666 -0.02669 -2.81435 D20 -0.44423 -0.00026 0.00000 0.04569 0.04574 -0.39849 D21 2.69268 -0.00032 0.00000 0.04311 0.04314 2.73583 D22 3.07725 0.00083 0.00000 0.02136 0.02138 3.09863 D23 -0.06902 0.00076 0.00000 0.01878 0.01879 -0.05024 D24 0.01182 -0.00039 0.00000 -0.00861 -0.00860 0.00323 D25 -2.98267 -0.00072 0.00000 -0.02559 -0.02557 -3.00823 D26 2.98016 0.00016 0.00000 0.01350 0.01349 2.99365 D27 -0.01433 -0.00018 0.00000 -0.00347 -0.00348 -0.01782 D28 -0.07977 0.00004 0.00000 -0.00089 -0.00088 -0.08065 D29 3.04252 -0.00004 0.00000 -0.00191 -0.00193 3.04060 D30 3.06659 0.00011 0.00000 0.00175 0.00178 3.06837 D31 -0.09430 0.00002 0.00000 0.00072 0.00073 -0.09357 D32 -3.13511 -0.00006 0.00000 0.00055 0.00056 -3.13456 D33 -0.00807 0.00002 0.00000 0.00230 0.00230 -0.00577 D34 0.00140 -0.00013 0.00000 -0.00222 -0.00223 -0.00083 D35 3.12844 -0.00004 0.00000 -0.00048 -0.00048 3.12796 D36 3.10894 0.00002 0.00000 0.00097 0.00096 3.10990 D37 -0.02835 -0.00003 0.00000 -0.00032 -0.00033 -0.02868 D38 -0.01230 0.00011 0.00000 0.00196 0.00198 -0.01033 D39 3.13360 0.00006 0.00000 0.00067 0.00069 3.13428 D40 1.85005 -0.00094 0.00000 -0.00098 -0.00098 1.84907 Item Value Threshold Converged? Maximum Force 0.007242 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.102506 0.001800 NO RMS Displacement 0.026369 0.001200 NO Predicted change in Energy= 2.412082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684144 -1.550020 0.010399 2 6 0 0.178423 0.798401 1.174170 3 6 0 0.088031 -1.623168 1.161192 4 1 0 0.468260 -2.573352 1.522894 5 6 0 0.526426 -0.414909 1.748362 6 1 0 1.236060 -0.450852 2.577433 7 1 0 0.585552 1.728354 1.575668 8 1 0 -0.879318 -2.435308 -0.597562 9 6 0 -1.050634 0.913561 0.361921 10 6 0 -1.550626 -0.361721 -0.219498 11 8 0 0.687557 -0.820052 -1.167844 12 8 0 2.773208 0.482771 -0.279755 13 16 0 1.427003 0.379074 -0.747834 14 6 0 -1.661453 2.094224 0.181699 15 6 0 -2.705689 -0.478130 -0.888479 16 1 0 -2.563038 2.219222 -0.398332 17 1 0 -3.383672 0.346870 -1.057437 18 1 0 -1.307399 3.018327 0.612457 19 1 0 -3.057029 -1.408016 -1.312783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.759252 0.000000 3 C 1.387779 2.423291 0.000000 4 H 2.159371 3.402107 1.085472 0.000000 5 C 2.403013 1.386695 1.413099 2.170966 0.000000 6 H 3.388956 2.156009 2.167495 2.491300 1.091894 7 H 3.848367 1.091680 3.413505 4.303627 2.151021 8 H 1.091532 3.835978 2.165306 2.516218 3.400218 9 C 2.515376 1.477699 2.893163 3.976614 2.484788 10 C 1.488522 2.505555 2.486514 3.464555 2.861720 11 O 1.950045 2.891996 2.535515 3.219040 2.948620 12 O 4.021158 2.991058 3.704253 4.231101 3.157074 13 S 2.958591 2.329997 3.073467 3.846064 2.769917 14 C 3.776903 2.459533 4.223637 5.302899 3.679266 15 C 2.458368 3.768575 3.649265 4.503179 4.171749 16 H 4.231369 3.465126 4.921813 5.987373 4.592572 17 H 3.467840 4.227585 4.566846 5.479341 4.872543 18 H 4.649808 2.729700 4.877685 5.937064 4.054664 19 H 2.720580 4.639112 4.007274 4.671908 4.816431 6 7 8 9 10 6 H 0.000000 7 H 2.485081 0.000000 8 H 4.300405 4.919842 0.000000 9 C 3.463970 2.194123 3.487819 0.000000 10 C 3.949226 3.486300 2.212092 1.488080 0.000000 11 O 3.803191 3.745882 2.321502 2.892560 2.473639 12 O 3.376092 3.127285 4.685844 3.901166 4.405944 13 S 3.432584 2.815539 3.641763 2.766933 3.113549 14 C 4.540103 2.669465 4.662150 1.341471 2.490965 15 C 5.248873 4.666139 2.692733 2.497901 1.339872 16 H 5.515216 3.748499 4.953711 2.137778 2.778169 17 H 5.932163 4.959483 3.771444 2.789046 2.136422 18 H 4.729219 2.484969 5.602636 2.135119 3.489417 19 H 5.872014 5.607883 2.511831 3.495707 2.135241 11 12 13 14 15 11 O 0.000000 12 O 2.614573 0.000000 13 S 1.470065 1.429027 0.000000 14 C 3.978960 4.740880 3.652990 0.000000 15 C 3.421852 5.595729 4.222998 2.975351 0.000000 16 H 4.516160 5.612917 4.407802 1.079312 2.745232 17 H 4.236603 6.207288 4.820734 2.748589 1.081126 18 H 4.677870 4.886352 4.036459 1.079293 4.053792 19 H 3.793235 6.215616 4.859979 4.055464 1.080815 16 17 18 19 16 H 0.000000 17 H 2.147920 0.000000 18 H 1.799136 3.773080 0.000000 19 H 3.773208 1.803197 5.134224 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678865 -1.554608 0.054950 2 6 0 0.194369 0.824928 1.145246 3 6 0 0.119660 -1.596813 1.189193 4 1 0 0.514241 -2.536177 1.563560 5 6 0 0.563282 -0.372842 1.738689 6 1 0 1.291746 -0.385566 2.551959 7 1 0 0.604357 1.766246 1.516184 8 1 0 -0.881931 -2.454694 -0.528190 9 6 0 -1.053515 0.914077 0.358841 10 6 0 -1.558144 -0.377140 -0.181983 11 8 0 0.660941 -0.843376 -1.170507 12 8 0 2.757556 0.491993 -0.359963 13 16 0 1.401800 0.369480 -0.794744 14 6 0 -1.676026 2.086594 0.165899 15 6 0 -2.727280 -0.515781 -0.821635 16 1 0 -2.591329 2.192860 -0.396099 17 1 0 -3.414339 0.301022 -0.993731 18 1 0 -1.318396 3.022409 0.567424 19 1 0 -3.082014 -1.457214 -1.216641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5514179 0.9402224 0.8590649 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 347.5504794830 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001301 0.003556 -0.000582 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644381768518E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0002 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 -0.000690183 -0.000505694 0.001984243 2 6 -0.000745830 -0.001060329 0.000705483 3 6 -0.001001697 -0.000769541 -0.001275257 4 1 0.000144210 0.000016111 -0.000128562 5 6 0.000057351 0.001863993 -0.000433750 6 1 0.000160414 -0.000018081 -0.000095974 7 1 0.000272418 -0.000211146 -0.000482941 8 1 0.000066061 0.000094923 -0.000017811 9 6 0.000457729 -0.000117812 0.000018000 10 6 0.000470120 -0.000036427 -0.000035379 11 8 0.001396018 0.001619097 -0.000282263 12 8 -0.000100952 0.000024149 -0.000354961 13 16 -0.000432246 -0.000954868 0.000537559 14 6 -0.000025362 0.000104278 -0.000077379 15 6 -0.000015023 -0.000045450 -0.000081111 16 1 0.000006164 0.000003644 0.000021043 17 1 -0.000012968 0.000004996 0.000020112 18 1 -0.000003431 -0.000008799 -0.000008333 19 1 -0.000002793 -0.000003043 -0.000012718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984243 RMS 0.000604419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454291 RMS 0.000363716 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05681 0.00180 0.00800 0.01060 0.01390 Eigenvalues --- 0.01703 0.01826 0.01935 0.01977 0.02056 Eigenvalues --- 0.02404 0.02833 0.04226 0.04417 0.04433 Eigenvalues --- 0.04726 0.06410 0.07727 0.08223 0.08530 Eigenvalues --- 0.08603 0.10175 0.10507 0.10699 0.10809 Eigenvalues --- 0.10957 0.13570 0.13728 0.14870 0.15416 Eigenvalues --- 0.17787 0.18059 0.26016 0.26127 0.26855 Eigenvalues --- 0.26925 0.27082 0.27737 0.27948 0.28068 Eigenvalues --- 0.28149 0.36924 0.37879 0.38960 0.45604 Eigenvalues --- 0.49419 0.56770 0.58976 0.69347 0.75526 Eigenvalues --- 0.76940 Eigenvectors required to have negative eigenvalues: R4 D18 D20 D4 D19 1 0.76916 -0.20330 0.19751 0.18544 -0.17438 D7 D21 R14 D3 D8 1 -0.17411 0.17259 -0.17234 0.15809 -0.15087 RFO step: Lambda0=3.954015224D-05 Lambda=-4.83051407D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00942121 RMS(Int)= 0.00003403 Iteration 2 RMS(Cart)= 0.00006178 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62252 -0.00145 0.00000 0.00189 0.00190 2.62442 R2 2.06270 -0.00008 0.00000 0.00013 0.00013 2.06283 R3 2.81290 -0.00033 0.00000 0.00015 0.00016 2.81306 R4 3.68505 0.00092 0.00000 -0.01369 -0.01369 3.67136 R5 2.62047 -0.00121 0.00000 0.00279 0.00278 2.62326 R6 2.06298 -0.00026 0.00000 0.00007 0.00007 2.06304 R7 2.79245 -0.00063 0.00000 0.00021 0.00020 2.79265 R8 2.05125 -0.00001 0.00000 -0.00010 -0.00010 2.05114 R9 2.67037 0.00074 0.00000 -0.00247 -0.00246 2.66791 R10 2.06338 0.00003 0.00000 0.00016 0.00016 2.06354 R11 2.81206 -0.00035 0.00000 -0.00029 -0.00029 2.81177 R12 2.53501 0.00011 0.00000 -0.00013 -0.00013 2.53488 R13 2.53199 0.00007 0.00000 0.00000 0.00000 2.53199 R14 2.77802 -0.00098 0.00000 0.00347 0.00347 2.78149 R15 2.70047 -0.00021 0.00000 0.00147 0.00147 2.70194 R16 2.03960 -0.00002 0.00000 -0.00002 -0.00002 2.03959 R17 2.03957 -0.00001 0.00000 -0.00001 -0.00001 2.03955 R18 2.04303 0.00001 0.00000 0.00011 0.00011 2.04314 R19 2.04244 0.00001 0.00000 0.00004 0.00004 2.04249 A1 2.11602 -0.00005 0.00000 -0.00089 -0.00089 2.11513 A2 2.08753 0.00045 0.00000 0.00089 0.00088 2.08841 A3 1.70053 -0.00065 0.00000 -0.00167 -0.00167 1.69886 A4 2.04582 -0.00030 0.00000 -0.00044 -0.00044 2.04538 A5 1.66378 0.00054 0.00000 0.00542 0.00542 1.66919 A6 1.58811 -0.00026 0.00000 -0.00215 -0.00215 1.58596 A7 2.09378 -0.00014 0.00000 -0.00142 -0.00142 2.09236 A8 2.09963 0.00038 0.00000 -0.00136 -0.00140 2.09822 A9 2.03304 -0.00010 0.00000 -0.00010 -0.00010 2.03294 A10 2.11456 0.00017 0.00000 -0.00014 -0.00014 2.11442 A11 2.06248 -0.00040 0.00000 -0.00217 -0.00218 2.06030 A12 2.09594 0.00019 0.00000 0.00167 0.00167 2.09762 A13 2.09234 0.00000 0.00000 -0.00150 -0.00152 2.09082 A14 2.10169 0.00001 0.00000 -0.00036 -0.00035 2.10134 A15 2.08172 -0.00002 0.00000 0.00136 0.00136 2.08308 A16 2.01246 -0.00026 0.00000 -0.00179 -0.00183 2.01063 A17 2.11900 0.00014 0.00000 0.00083 0.00085 2.11985 A18 2.15170 0.00013 0.00000 0.00097 0.00099 2.15269 A19 2.01331 -0.00002 0.00000 -0.00110 -0.00112 2.01219 A20 2.10549 -0.00004 0.00000 0.00033 0.00034 2.10582 A21 2.16421 0.00006 0.00000 0.00084 0.00085 2.16505 A22 2.07892 -0.00065 0.00000 0.00116 0.00116 2.08008 A23 2.24801 0.00000 0.00000 -0.00398 -0.00398 2.24403 A24 2.15854 0.00001 0.00000 -0.00001 -0.00001 2.15853 A25 2.15386 0.00000 0.00000 0.00006 0.00006 2.15392 A26 1.97072 -0.00001 0.00000 -0.00006 -0.00006 1.97066 A27 2.15597 -0.00001 0.00000 -0.00019 -0.00019 2.15578 A28 2.15435 0.00001 0.00000 0.00019 0.00019 2.15454 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.06720 0.00000 0.00000 -0.00070 -0.00071 -0.06791 D2 2.92153 -0.00026 0.00000 -0.00531 -0.00531 2.91622 D3 2.79024 0.00037 0.00000 -0.00257 -0.00257 2.78768 D4 -0.50421 0.00012 0.00000 -0.00717 -0.00717 -0.51138 D5 -1.82778 -0.00022 0.00000 -0.00588 -0.00589 -1.83367 D6 1.16095 -0.00048 0.00000 -0.01049 -0.01049 1.15046 D7 0.53142 -0.00012 0.00000 0.00040 0.00039 0.53181 D8 -2.59056 -0.00025 0.00000 -0.00336 -0.00336 -2.59393 D9 -2.88308 0.00027 0.00000 -0.00148 -0.00148 -2.88456 D10 0.27812 0.00014 0.00000 -0.00523 -0.00524 0.27288 D11 -1.19871 0.00072 0.00000 0.00348 0.00347 -1.19524 D12 1.96249 0.00060 0.00000 -0.00028 -0.00028 1.96221 D13 -0.90260 0.00013 0.00000 0.00382 0.00382 -0.89878 D14 -3.04079 0.00019 0.00000 0.00390 0.00390 -3.03689 D15 1.19244 0.00048 0.00000 0.00422 0.00422 1.19666 D16 -3.05057 0.00032 0.00000 0.00296 0.00296 -3.04762 D17 -0.04062 0.00015 0.00000 -0.00135 -0.00135 -0.04197 D18 0.45889 -0.00012 0.00000 0.01196 0.01195 0.47084 D19 -2.81435 -0.00028 0.00000 0.00765 0.00764 -2.80670 D20 -0.39849 0.00004 0.00000 -0.01816 -0.01816 -0.41665 D21 2.73583 0.00021 0.00000 -0.01549 -0.01549 2.72034 D22 3.09863 -0.00036 0.00000 -0.00920 -0.00920 3.08943 D23 -0.05024 -0.00020 0.00000 -0.00653 -0.00653 -0.05677 D24 0.00323 0.00007 0.00000 0.00089 0.00089 0.00412 D25 -3.00823 0.00023 0.00000 0.00528 0.00528 -3.00295 D26 2.99365 -0.00019 0.00000 -0.00382 -0.00382 2.98983 D27 -0.01782 -0.00003 0.00000 0.00057 0.00057 -0.01725 D28 -0.08065 0.00015 0.00000 0.01193 0.01192 -0.06872 D29 3.04060 0.00028 0.00000 0.01582 0.01581 3.05641 D30 3.06837 -0.00002 0.00000 0.00920 0.00920 3.07757 D31 -0.09357 0.00011 0.00000 0.01309 0.01309 -0.08048 D32 -3.13456 -0.00008 0.00000 -0.00104 -0.00104 -3.13560 D33 -0.00577 -0.00009 0.00000 -0.00163 -0.00164 -0.00740 D34 -0.00083 0.00010 0.00000 0.00184 0.00184 0.00101 D35 3.12796 0.00009 0.00000 0.00124 0.00124 3.12920 D36 3.10990 0.00005 0.00000 0.00266 0.00266 3.11256 D37 -0.02868 0.00006 0.00000 0.00270 0.00271 -0.02598 D38 -0.01033 -0.00009 0.00000 -0.00141 -0.00141 -0.01174 D39 3.13428 -0.00008 0.00000 -0.00137 -0.00137 3.13291 D40 1.84907 0.00064 0.00000 0.01168 0.01168 1.86075 Item Value Threshold Converged? Maximum Force 0.001454 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.039392 0.001800 NO RMS Displacement 0.009420 0.001200 NO Predicted change in Energy=-4.409215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685477 -1.549791 0.011573 2 6 0 0.185325 0.797482 1.160535 3 6 0 0.085893 -1.622837 1.164121 4 1 0 0.463509 -2.573303 1.527652 5 6 0 0.529333 -0.414324 1.743800 6 1 0 1.242060 -0.447069 2.570460 7 1 0 0.598840 1.727742 1.554823 8 1 0 -0.880969 -2.436106 -0.594909 9 6 0 -1.051726 0.913235 0.360403 10 6 0 -1.551983 -0.361880 -0.220760 11 8 0 0.682916 -0.817066 -1.156799 12 8 0 2.775018 0.478695 -0.273975 13 16 0 1.423683 0.381417 -0.730900 14 6 0 -1.666169 2.093118 0.188100 15 6 0 -2.704166 -0.478063 -0.894732 16 1 0 -2.572934 2.217755 -0.383861 17 1 0 -3.380628 0.347475 -1.067477 18 1 0 -1.310433 3.016842 0.618269 19 1 0 -3.054576 -1.408045 -1.319650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.754651 0.000000 3 C 1.388782 2.422364 0.000000 4 H 2.160148 3.402110 1.085418 0.000000 5 C 2.401179 1.388169 1.411797 2.170770 0.000000 6 H 3.388111 2.157194 2.167243 2.492882 1.091979 7 H 3.843607 1.091714 3.412058 4.303258 2.151508 8 H 1.091600 3.830752 2.165737 2.516289 3.397957 9 C 2.514422 1.477804 2.893407 3.976726 2.485145 10 C 1.488605 2.504064 2.488081 3.465479 2.862538 11 O 1.942801 2.867822 2.528315 3.215398 2.932450 12 O 4.021358 2.977575 3.703505 4.231267 3.148332 13 S 2.954553 2.298731 3.065587 3.841010 2.749037 14 C 3.776733 2.460149 4.222637 5.301454 3.678002 15 C 2.458678 3.768328 3.651550 4.504680 4.173899 16 H 4.232407 3.465592 4.920951 5.985658 4.591170 17 H 3.468113 4.228778 4.569347 5.481152 4.875593 18 H 4.648955 2.730733 4.875890 5.934944 4.052710 19 H 2.721190 4.638170 4.009713 4.673529 4.818362 6 7 8 9 10 6 H 0.000000 7 H 2.484965 0.000000 8 H 4.299196 4.914144 0.000000 9 C 3.463558 2.194181 3.487100 0.000000 10 C 3.950297 3.485004 2.211936 1.487927 0.000000 11 O 3.787084 3.719679 2.320075 2.881809 2.465388 12 O 3.361221 3.104895 4.686716 3.903233 4.408213 13 S 3.408570 2.778036 3.642575 2.757067 3.109232 14 C 4.537178 2.670524 4.662994 1.341400 2.491430 15 C 5.251782 4.666448 2.692188 2.498325 1.339874 16 H 5.512121 3.749501 4.956380 2.137703 2.779111 17 H 5.935919 4.961629 3.770934 2.789751 2.136365 18 H 4.724928 2.486813 5.602756 2.135084 3.489710 19 H 5.875160 5.607423 2.511320 3.496044 2.135370 11 12 13 14 15 11 O 0.000000 12 O 2.614434 0.000000 13 S 1.471900 1.429808 0.000000 14 C 3.974435 4.748055 3.649886 0.000000 15 C 3.414077 5.596622 4.219559 2.976732 0.000000 16 H 4.517536 5.624677 4.411974 1.079303 2.746933 17 H 4.228064 6.207966 4.816206 2.750111 1.081182 18 H 4.671526 4.891748 4.030026 1.079286 4.055369 19 H 3.787429 6.215898 4.858353 4.056985 1.080837 16 17 18 19 16 H 0.000000 17 H 2.148871 0.000000 18 H 1.799087 3.775310 0.000000 19 H 3.775460 1.803261 5.135872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679686 -1.554455 0.056547 2 6 0 0.207668 0.823516 1.127042 3 6 0 0.123866 -1.596618 1.188466 4 1 0 0.517514 -2.536310 1.562839 5 6 0 0.575500 -0.372601 1.727890 6 1 0 1.311119 -0.382281 2.534853 7 1 0 0.626018 1.764936 1.488361 8 1 0 -0.886279 -2.455550 -0.523918 9 6 0 -1.051856 0.913767 0.359343 10 6 0 -1.559899 -0.377195 -0.178462 11 8 0 0.650993 -0.840827 -1.165954 12 8 0 2.758484 0.486864 -0.371609 13 16 0 1.395624 0.371352 -0.788285 14 6 0 -1.678388 2.085831 0.177469 15 6 0 -2.729598 -0.515433 -0.817175 16 1 0 -2.601476 2.192097 -0.371632 17 1 0 -3.415869 0.302016 -0.989697 18 1 0 -1.316755 3.021206 0.576409 19 1 0 -3.085722 -1.456914 -1.210873 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5599704 0.9429687 0.8593508 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 347.8173121078 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000196 -0.001816 0.000157 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644225015060E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0002 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 0.000219451 0.000119156 -0.000356196 2 6 0.000149641 0.000312751 -0.000177321 3 6 -0.000002449 0.000130162 0.000256790 4 1 -0.000000445 -0.000006557 0.000003604 5 6 -0.000012315 -0.000539963 0.000250587 6 1 -0.000007069 -0.000004092 0.000012082 7 1 -0.000030963 0.000075169 0.000099620 8 1 0.000037414 0.000024807 -0.000012946 9 6 -0.000193831 0.000067698 -0.000041605 10 6 -0.000015672 -0.000052789 0.000047306 11 8 -0.000338977 -0.000284765 0.000103342 12 8 0.000044973 -0.000005820 0.000127511 13 16 0.000159093 0.000194849 -0.000348941 14 6 0.000002569 -0.000035063 0.000011021 15 6 -0.000010276 0.000002030 0.000028781 16 1 -0.000000009 0.000000084 -0.000005717 17 1 0.000000105 0.000000131 -0.000000403 18 1 -0.000000615 0.000003115 0.000003299 19 1 -0.000000623 -0.000000904 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539963 RMS 0.000148607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634469 RMS 0.000125929 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06033 0.00042 0.00789 0.01059 0.01369 Eigenvalues --- 0.01689 0.01821 0.01932 0.01962 0.02078 Eigenvalues --- 0.02407 0.02839 0.04216 0.04418 0.04512 Eigenvalues --- 0.04835 0.06709 0.07732 0.08308 0.08530 Eigenvalues --- 0.08608 0.10174 0.10502 0.10699 0.10809 Eigenvalues --- 0.10952 0.13642 0.13854 0.14870 0.15477 Eigenvalues --- 0.17881 0.18208 0.26017 0.26135 0.26855 Eigenvalues --- 0.26926 0.27097 0.27745 0.27948 0.28068 Eigenvalues --- 0.28156 0.36925 0.37900 0.38994 0.45683 Eigenvalues --- 0.49529 0.56894 0.58991 0.70173 0.75529 Eigenvalues --- 0.76966 Eigenvectors required to have negative eigenvalues: R4 D20 D18 D4 D21 1 0.76880 0.21221 -0.20515 0.18968 0.18716 D19 R14 D7 D3 D8 1 -0.17067 -0.17031 -0.16521 0.15208 -0.13839 RFO step: Lambda0=9.048845584D-07 Lambda=-5.24595225D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00730211 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62442 0.00022 0.00000 -0.00073 -0.00073 2.62369 R2 2.06283 -0.00002 0.00000 -0.00013 -0.00013 2.06270 R3 2.81306 0.00001 0.00000 -0.00029 -0.00029 2.81277 R4 3.67136 -0.00006 0.00000 0.00403 0.00403 3.67539 R5 2.62326 0.00042 0.00000 -0.00041 -0.00041 2.62285 R6 2.06304 0.00009 0.00000 0.00003 0.00003 2.06307 R7 2.79265 0.00021 0.00000 0.00009 0.00009 2.79273 R8 2.05114 0.00001 0.00000 0.00012 0.00012 2.05127 R9 2.66791 -0.00015 0.00000 0.00080 0.00080 2.66871 R10 2.06354 0.00000 0.00000 -0.00008 -0.00008 2.06346 R11 2.81177 0.00008 0.00000 0.00008 0.00008 2.81185 R12 2.53488 -0.00003 0.00000 -0.00002 -0.00002 2.53486 R13 2.53199 0.00000 0.00000 0.00013 0.00013 2.53212 R14 2.78149 0.00019 0.00000 -0.00121 -0.00121 2.78028 R15 2.70194 0.00008 0.00000 -0.00035 -0.00035 2.70159 R16 2.03959 0.00000 0.00000 0.00001 0.00001 2.03960 R17 2.03955 0.00000 0.00000 0.00002 0.00002 2.03957 R18 2.04314 0.00000 0.00000 -0.00003 -0.00003 2.04311 R19 2.04249 0.00000 0.00000 -0.00001 -0.00001 2.04247 A1 2.11513 -0.00001 0.00000 0.00003 0.00003 2.11516 A2 2.08841 -0.00011 0.00000 0.00028 0.00028 2.08869 A3 1.69886 0.00033 0.00000 0.00224 0.00224 1.70110 A4 2.04538 0.00008 0.00000 0.00024 0.00024 2.04562 A5 1.66919 -0.00026 0.00000 -0.00277 -0.00277 1.66642 A6 1.58596 0.00006 0.00000 -0.00151 -0.00151 1.58445 A7 2.09236 0.00005 0.00000 0.00076 0.00076 2.09312 A8 2.09822 -0.00012 0.00000 -0.00078 -0.00079 2.09744 A9 2.03294 0.00004 0.00000 0.00042 0.00042 2.03336 A10 2.11442 -0.00007 0.00000 -0.00013 -0.00013 2.11429 A11 2.06030 0.00013 0.00000 0.00065 0.00064 2.06094 A12 2.09762 -0.00006 0.00000 -0.00069 -0.00069 2.09693 A13 2.09082 -0.00005 0.00000 -0.00012 -0.00012 2.09070 A14 2.10134 0.00003 0.00000 0.00034 0.00034 2.10168 A15 2.08308 0.00002 0.00000 -0.00027 -0.00027 2.08281 A16 2.01063 0.00002 0.00000 0.00034 0.00033 2.01096 A17 2.11985 0.00000 0.00000 -0.00037 -0.00036 2.11949 A18 2.15269 -0.00002 0.00000 0.00002 0.00002 2.15272 A19 2.01219 0.00006 0.00000 0.00052 0.00051 2.01270 A20 2.10582 -0.00002 0.00000 -0.00018 -0.00017 2.10565 A21 2.16505 -0.00004 0.00000 -0.00032 -0.00032 2.16473 A22 2.08008 0.00063 0.00000 0.00131 0.00131 2.08140 A23 2.24403 0.00001 0.00000 0.00141 0.00141 2.24544 A24 2.15853 0.00000 0.00000 0.00006 0.00006 2.15860 A25 2.15392 0.00000 0.00000 -0.00007 -0.00007 2.15386 A26 1.97066 0.00000 0.00000 0.00000 0.00000 1.97066 A27 2.15578 0.00000 0.00000 0.00007 0.00007 2.15585 A28 2.15454 0.00000 0.00000 -0.00007 -0.00007 2.15447 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.06791 0.00002 0.00000 -0.00014 -0.00014 -0.06805 D2 2.91622 0.00007 0.00000 -0.00151 -0.00151 2.91471 D3 2.78768 -0.00011 0.00000 0.00212 0.00212 2.78980 D4 -0.51138 -0.00007 0.00000 0.00076 0.00076 -0.51062 D5 -1.83367 0.00013 0.00000 0.00172 0.00172 -1.83195 D6 1.15046 0.00017 0.00000 0.00035 0.00036 1.15082 D7 0.53181 0.00009 0.00000 -0.00624 -0.00624 0.52557 D8 -2.59393 0.00013 0.00000 -0.00739 -0.00739 -2.60132 D9 -2.88456 -0.00005 0.00000 -0.00410 -0.00410 -2.88865 D10 0.27288 -0.00001 0.00000 -0.00525 -0.00524 0.26764 D11 -1.19524 -0.00031 0.00000 -0.00798 -0.00798 -1.20322 D12 1.96221 -0.00027 0.00000 -0.00913 -0.00913 1.95308 D13 -0.89878 -0.00005 0.00000 -0.00176 -0.00176 -0.90054 D14 -3.03689 -0.00006 0.00000 -0.00164 -0.00163 -3.03853 D15 1.19666 -0.00013 0.00000 -0.00151 -0.00151 1.19515 D16 -3.04762 -0.00005 0.00000 0.00097 0.00097 -3.04665 D17 -0.04197 -0.00004 0.00000 0.00051 0.00051 -0.04146 D18 0.47084 0.00004 0.00000 -0.00031 -0.00031 0.47053 D19 -2.80670 0.00005 0.00000 -0.00077 -0.00077 -2.80747 D20 -0.41665 -0.00001 0.00000 -0.00520 -0.00520 -0.42185 D21 2.72034 -0.00006 0.00000 -0.00732 -0.00731 2.71302 D22 3.08943 0.00007 0.00000 -0.00652 -0.00652 3.08291 D23 -0.05677 0.00003 0.00000 -0.00863 -0.00863 -0.06540 D24 0.00412 -0.00001 0.00000 0.00243 0.00243 0.00655 D25 -3.00295 -0.00002 0.00000 0.00283 0.00283 -3.00012 D26 2.98983 0.00003 0.00000 0.00113 0.00113 2.99095 D27 -0.01725 0.00002 0.00000 0.00153 0.00153 -0.01572 D28 -0.06872 -0.00006 0.00000 0.00794 0.00794 -0.06078 D29 3.05641 -0.00010 0.00000 0.00913 0.00913 3.06555 D30 3.07757 -0.00001 0.00000 0.01010 0.01010 3.08767 D31 -0.08048 -0.00005 0.00000 0.01130 0.01130 -0.06918 D32 -3.13560 0.00002 0.00000 0.00172 0.00172 -3.13388 D33 -0.00740 0.00002 0.00000 0.00172 0.00172 -0.00568 D34 0.00101 -0.00003 0.00000 -0.00057 -0.00057 0.00043 D35 3.12920 -0.00003 0.00000 -0.00057 -0.00057 3.12863 D36 3.11256 -0.00002 0.00000 0.00104 0.00104 3.11360 D37 -0.02598 -0.00002 0.00000 0.00109 0.00109 -0.02489 D38 -0.01174 0.00002 0.00000 -0.00022 -0.00022 -0.01196 D39 3.13291 0.00002 0.00000 -0.00017 -0.00017 3.13274 D40 1.86075 -0.00023 0.00000 -0.00564 -0.00564 1.85511 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.022481 0.001800 NO RMS Displacement 0.007306 0.001200 NO Predicted change in Energy=-2.170523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687118 -1.550286 0.015970 2 6 0 0.186263 0.799030 1.160660 3 6 0 0.083733 -1.621247 1.168530 4 1 0 0.460520 -2.571283 1.534230 5 6 0 0.529911 -0.411912 1.745417 6 1 0 1.244438 -0.444381 2.570478 7 1 0 0.601921 1.729896 1.551293 8 1 0 -0.883035 -2.437745 -0.588580 9 6 0 -1.052252 0.913540 0.362532 10 6 0 -1.550657 -0.361305 -0.220913 11 8 0 0.681679 -0.823523 -1.159180 12 8 0 2.774394 0.475719 -0.282536 13 16 0 1.424353 0.376128 -0.742198 14 6 0 -1.670761 2.092106 0.195948 15 6 0 -2.698841 -0.475909 -0.902072 16 1 0 -2.579527 2.215966 -0.373005 17 1 0 -3.372931 0.350581 -1.079373 18 1 0 -1.316551 3.015433 0.628245 19 1 0 -3.048023 -1.405529 -1.328774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755431 0.000000 3 C 1.388396 2.422461 0.000000 4 H 2.159774 3.402027 1.085484 0.000000 5 C 2.401675 1.387954 1.412219 2.170783 0.000000 6 H 3.388134 2.157173 2.167419 2.492398 1.091938 7 H 3.844273 1.091731 3.412504 4.303537 2.151793 8 H 1.091534 3.831443 2.165351 2.515809 3.398229 9 C 2.514730 1.477850 2.892272 3.975595 2.484439 10 C 1.488452 2.504399 2.487817 3.465453 2.863176 11 O 1.944934 2.873983 2.532220 3.218390 2.937541 12 O 4.021924 2.980901 3.707090 4.235431 3.152489 13 S 2.957060 2.309239 3.072076 3.846860 2.758490 14 C 3.777164 2.459929 4.220563 5.299110 3.676129 15 C 2.458478 3.768841 3.652658 4.506410 4.175899 16 H 4.232868 3.465462 4.918687 5.983076 4.589342 17 H 3.467947 4.229268 4.570525 5.483025 4.877808 18 H 4.649394 2.730266 4.873551 5.932132 4.050209 19 H 2.720875 4.638746 4.011353 4.676072 4.820740 6 7 8 9 10 6 H 0.000000 7 H 2.485769 0.000000 8 H 4.298754 4.914609 0.000000 9 C 3.463201 2.194511 3.487744 0.000000 10 C 3.951117 3.485316 2.211900 1.487967 0.000000 11 O 3.790883 3.724644 2.319403 2.887822 2.465221 12 O 3.365566 3.107334 4.686014 3.905256 4.405732 13 S 3.417518 2.787325 3.642187 2.764565 3.109056 14 C 4.535477 2.670812 4.664284 1.341388 2.491470 15 C 5.254432 4.666862 2.691511 2.498209 1.339940 16 H 5.510377 3.749773 4.957982 2.137731 2.779215 17 H 5.939147 4.962092 3.770308 2.789545 2.136450 18 H 4.722420 2.486997 5.604084 2.135044 3.489733 19 H 5.878196 5.607830 2.510085 3.495954 2.135384 11 12 13 14 15 11 O 0.000000 12 O 2.614574 0.000000 13 S 1.471259 1.429622 0.000000 14 C 3.983873 4.754057 3.661207 0.000000 15 C 3.408058 5.589788 4.213344 2.976122 0.000000 16 H 4.526813 5.630375 4.421806 1.079307 2.745968 17 H 4.221936 6.200017 4.809186 2.748952 1.081165 18 H 4.682456 4.900561 4.044329 1.079295 4.054882 19 H 3.778646 6.207596 4.849796 4.056486 1.080831 16 17 18 19 16 H 0.000000 17 H 2.146650 0.000000 18 H 1.799099 3.774400 0.000000 19 H 3.774680 1.803244 5.135448 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676815 -1.555171 0.068955 2 6 0 0.202821 0.832801 1.125473 3 6 0 0.122770 -1.587078 1.203542 4 1 0 0.517156 -2.523198 1.586183 5 6 0 0.571866 -0.358222 1.735135 6 1 0 1.306738 -0.361359 2.542774 7 1 0 0.619386 1.777801 1.479484 8 1 0 -0.879375 -2.460943 -0.505496 9 6 0 -1.055950 0.914249 0.355472 10 6 0 -1.556813 -0.380718 -0.179546 11 8 0 0.655925 -0.850196 -1.159695 12 8 0 2.757537 0.490968 -0.371974 13 16 0 1.397571 0.366995 -0.794991 14 6 0 -1.689178 2.082354 0.171424 15 6 0 -2.720301 -0.524221 -0.828499 16 1 0 -2.612763 2.182408 -0.378016 17 1 0 -3.406117 0.291186 -1.012033 18 1 0 -1.332945 3.020471 0.568808 19 1 0 -3.071311 -1.468428 -1.220241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5551736 0.9413493 0.8598012 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 347.7123525213 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003119 0.000931 -0.001133 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644370342252E-02 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0002 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 -0.000134008 -0.000075191 0.000363946 2 6 -0.000080323 -0.000184308 0.000201370 3 6 -0.000062572 -0.000137199 -0.000276536 4 1 -0.000001993 0.000007532 -0.000004662 5 6 0.000039624 0.000421118 -0.000252755 6 1 -0.000006200 0.000001209 -0.000000864 7 1 -0.000005543 -0.000054423 -0.000039643 8 1 -0.000012402 -0.000002010 -0.000005389 9 6 0.000156564 -0.000022547 -0.000037947 10 6 0.000017349 0.000004508 -0.000050200 11 8 0.000329835 0.000274185 -0.000128396 12 8 -0.000030512 0.000003707 -0.000090727 13 16 -0.000203509 -0.000239774 0.000307631 14 6 0.000013112 0.000017369 -0.000047113 15 6 -0.000026693 -0.000008045 0.000056659 16 1 0.000002925 -0.000002252 0.000004494 17 1 0.000000698 -0.000000913 0.000004204 18 1 0.000001454 -0.000003806 -0.000002155 19 1 0.000002195 0.000000837 -0.000001917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421118 RMS 0.000133978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709868 RMS 0.000117749 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05589 -0.00175 0.00758 0.01059 0.01308 Eigenvalues --- 0.01662 0.01808 0.01924 0.01952 0.02074 Eigenvalues --- 0.02454 0.02845 0.04181 0.04416 0.04528 Eigenvalues --- 0.04853 0.06806 0.07737 0.08358 0.08530 Eigenvalues --- 0.08612 0.10175 0.10503 0.10700 0.10810 Eigenvalues --- 0.10953 0.13670 0.13941 0.14869 0.15510 Eigenvalues --- 0.17901 0.18374 0.26017 0.26149 0.26855 Eigenvalues --- 0.26928 0.27113 0.27774 0.27948 0.28074 Eigenvalues --- 0.28177 0.36941 0.37910 0.39024 0.45742 Eigenvalues --- 0.49642 0.57018 0.59066 0.70969 0.75533 Eigenvalues --- 0.76999 Eigenvectors required to have negative eigenvalues: R4 D18 D4 D7 D20 1 0.77944 -0.19319 0.19116 -0.18462 0.18323 R14 D8 D19 D3 D21 1 -0.16945 -0.16215 -0.15893 0.15201 0.15189 RFO step: Lambda0=6.139412021D-07 Lambda=-1.74914663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13773638 RMS(Int)= 0.01348860 Iteration 2 RMS(Cart)= 0.02782081 RMS(Int)= 0.00132517 Iteration 3 RMS(Cart)= 0.00041768 RMS(Int)= 0.00130629 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00130629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62369 -0.00027 0.00000 -0.00120 -0.00046 2.62323 R2 2.06270 0.00001 0.00000 -0.00149 -0.00149 2.06122 R3 2.81277 -0.00002 0.00000 0.00161 0.00123 2.81399 R4 3.67539 0.00003 0.00000 -0.01909 -0.01909 3.65630 R5 2.62285 -0.00031 0.00000 -0.00871 -0.00812 2.61473 R6 2.06307 -0.00006 0.00000 -0.00061 -0.00061 2.06246 R7 2.79273 -0.00013 0.00000 -0.00330 -0.00408 2.78866 R8 2.05127 -0.00001 0.00000 -0.00031 -0.00031 2.05096 R9 2.66871 0.00016 0.00000 0.00594 0.00731 2.67602 R10 2.06346 0.00000 0.00000 -0.00041 -0.00041 2.06306 R11 2.81185 -0.00004 0.00000 0.00056 -0.00083 2.81102 R12 2.53486 0.00001 0.00000 0.00115 0.00115 2.53600 R13 2.53212 -0.00001 0.00000 -0.00133 -0.00133 2.53079 R14 2.78028 -0.00025 0.00000 -0.00792 -0.00792 2.77236 R15 2.70159 -0.00006 0.00000 -0.00767 -0.00767 2.69392 R16 2.03960 -0.00001 0.00000 -0.00033 -0.00033 2.03927 R17 2.03957 0.00000 0.00000 -0.00032 -0.00032 2.03925 R18 2.04311 0.00000 0.00000 -0.00007 -0.00007 2.04303 R19 2.04247 0.00000 0.00000 -0.00030 -0.00030 2.04217 A1 2.11516 0.00002 0.00000 0.00763 0.00859 2.12375 A2 2.08869 0.00008 0.00000 -0.02126 -0.02376 2.06493 A3 1.70110 -0.00029 0.00000 0.00927 0.00967 1.71077 A4 2.04562 -0.00007 0.00000 0.00573 0.00682 2.05244 A5 1.66642 0.00021 0.00000 -0.02088 -0.02112 1.64530 A6 1.58445 -0.00002 0.00000 0.04052 0.04079 1.62524 A7 2.09312 -0.00001 0.00000 0.00165 0.00230 2.09542 A8 2.09744 0.00005 0.00000 0.02335 0.01881 2.11624 A9 2.03336 -0.00001 0.00000 0.00055 0.00151 2.03487 A10 2.11429 0.00005 0.00000 0.00068 0.00123 2.11552 A11 2.06094 -0.00010 0.00000 0.00245 0.00138 2.06232 A12 2.09693 0.00004 0.00000 -0.00360 -0.00303 2.09390 A13 2.09070 0.00006 0.00000 0.00542 0.00417 2.09487 A14 2.10168 -0.00003 0.00000 0.00010 0.00068 2.10236 A15 2.08281 -0.00003 0.00000 -0.00507 -0.00435 2.07846 A16 2.01096 -0.00002 0.00000 0.00169 -0.00460 2.00636 A17 2.11949 0.00002 0.00000 0.00389 0.00667 2.12615 A18 2.15272 0.00000 0.00000 -0.00534 -0.00256 2.15016 A19 2.01270 -0.00002 0.00000 -0.00065 -0.00660 2.00610 A20 2.10565 0.00001 0.00000 -0.00061 0.00191 2.10756 A21 2.16473 0.00000 0.00000 0.00066 0.00317 2.16791 A22 2.08140 -0.00071 0.00000 0.03654 0.03654 2.11794 A23 2.24544 -0.00001 0.00000 0.01986 0.01986 2.26530 A24 2.15860 0.00000 0.00000 -0.00040 -0.00040 2.15820 A25 2.15386 0.00000 0.00000 0.00031 0.00031 2.15417 A26 1.97066 0.00000 0.00000 0.00005 0.00005 1.97071 A27 2.15585 0.00000 0.00000 -0.00046 -0.00046 2.15538 A28 2.15447 0.00000 0.00000 0.00055 0.00054 2.15501 A29 1.97287 0.00000 0.00000 -0.00009 -0.00009 1.97278 D1 -0.06805 -0.00002 0.00000 0.02445 0.02442 -0.04364 D2 2.91471 -0.00005 0.00000 0.02079 0.02115 2.93586 D3 2.78980 0.00008 0.00000 -0.00719 -0.00682 2.78298 D4 -0.51062 0.00006 0.00000 -0.01084 -0.01009 -0.52071 D5 -1.83195 -0.00010 0.00000 0.04155 0.04131 -1.79064 D6 1.15082 -0.00012 0.00000 0.03789 0.03804 1.18885 D7 0.52557 -0.00005 0.00000 0.13984 0.13923 0.66480 D8 -2.60132 -0.00007 0.00000 0.18360 0.18312 -2.41820 D9 -2.88865 0.00006 0.00000 0.10997 0.10983 -2.77883 D10 0.26764 0.00004 0.00000 0.15373 0.15371 0.42135 D11 -1.20322 0.00029 0.00000 0.10789 0.10803 -1.09519 D12 1.95308 0.00026 0.00000 0.15164 0.15192 2.10499 D13 -0.90054 0.00006 0.00000 -0.00843 -0.00757 -0.90811 D14 -3.03853 0.00005 0.00000 -0.01357 -0.01365 -3.05218 D15 1.19515 0.00011 0.00000 -0.02265 -0.02342 1.17173 D16 -3.04665 0.00002 0.00000 0.01210 0.01134 -3.03531 D17 -0.04146 0.00003 0.00000 0.01558 0.01532 -0.02614 D18 0.47053 -0.00005 0.00000 -0.06576 -0.06690 0.40362 D19 -2.80747 -0.00005 0.00000 -0.06228 -0.06293 -2.87040 D20 -0.42185 0.00005 0.00000 0.19206 0.19181 -0.23004 D21 2.71302 0.00008 0.00000 0.23162 0.23174 2.94476 D22 3.08291 -0.00002 0.00000 0.11675 0.11615 -3.08412 D23 -0.06540 0.00001 0.00000 0.15632 0.15608 0.09067 D24 0.00655 0.00000 0.00000 -0.02270 -0.02285 -0.01630 D25 -3.00012 0.00000 0.00000 -0.02654 -0.02716 -3.02728 D26 2.99095 -0.00002 0.00000 -0.02593 -0.02569 2.96527 D27 -0.01572 -0.00003 0.00000 -0.02976 -0.02999 -0.04571 D28 -0.06078 0.00002 0.00000 -0.22034 -0.22001 -0.28080 D29 3.06555 0.00004 0.00000 -0.26578 -0.26564 2.79991 D30 3.08767 -0.00001 0.00000 -0.26079 -0.26060 2.82708 D31 -0.06918 0.00002 0.00000 -0.30623 -0.30622 -0.37540 D32 -3.13388 -0.00001 0.00000 -0.03473 -0.03492 3.11438 D33 -0.00568 -0.00001 0.00000 -0.03798 -0.03817 -0.04386 D34 0.00043 0.00002 0.00000 0.00815 0.00833 0.00877 D35 3.12863 0.00002 0.00000 0.00489 0.00508 3.13371 D36 3.11360 0.00001 0.00000 -0.04064 -0.04088 3.07272 D37 -0.02489 0.00001 0.00000 -0.03763 -0.03787 -0.06276 D38 -0.01196 -0.00002 0.00000 0.00710 0.00733 -0.00462 D39 3.13274 -0.00001 0.00000 0.01011 0.01034 -3.14010 D40 1.85511 0.00016 0.00000 -0.03415 -0.03415 1.82096 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.545208 0.001800 NO RMS Displacement 0.160797 0.001200 NO Predicted change in Energy=-5.222781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647600 -1.533983 -0.065541 2 6 0 0.103565 0.767801 1.267256 3 6 0 0.095679 -1.651511 1.100947 4 1 0 0.514263 -2.604802 1.407445 5 6 0 0.465891 -0.465242 1.779924 6 1 0 1.139536 -0.532156 2.636418 7 1 0 0.471588 1.683320 1.733683 8 1 0 -0.803190 -2.382071 -0.733576 9 6 0 -1.044999 0.908649 0.351488 10 6 0 -1.565299 -0.369462 -0.203900 11 8 0 0.716346 -0.725516 -1.174417 12 8 0 2.776354 0.596091 -0.241015 13 16 0 1.445923 0.469845 -0.737241 14 6 0 -1.545081 2.109959 0.023276 15 6 0 -2.787459 -0.519450 -0.730576 16 1 0 -2.367495 2.248607 -0.661517 17 1 0 -3.511485 0.280806 -0.795468 18 1 0 -1.175185 3.038884 0.429212 19 1 0 -3.153835 -1.454491 -1.129724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.763839 0.000000 3 C 1.388153 2.425034 0.000000 4 H 2.160154 3.400408 1.085319 0.000000 5 C 2.405787 1.383655 1.416087 2.172280 0.000000 6 H 3.390884 2.153538 2.168010 2.489418 1.091722 7 H 3.852380 1.091408 3.415079 4.300726 2.149067 8 H 1.090748 3.840211 2.169598 2.523740 3.406242 9 C 2.509640 1.475693 2.901251 3.986312 2.492147 10 C 1.489102 2.498554 2.470854 3.452210 2.840856 11 O 1.934832 2.926988 2.533767 3.199776 2.976341 12 O 4.036270 3.073787 3.746812 4.252081 3.247902 13 S 2.974786 2.430783 3.114843 3.862787 2.858491 14 C 3.753888 2.463110 4.242891 5.327832 3.709647 15 C 2.459786 3.742509 3.598405 4.452100 4.109724 16 H 4.197763 3.466856 4.938059 6.011715 4.621005 17 H 3.468154 4.190534 4.510196 5.420904 4.796743 18 H 4.629713 2.737762 4.905725 5.971798 4.098348 19 H 2.723971 4.614623 3.946396 4.606016 4.748376 6 7 8 9 10 6 H 0.000000 7 H 2.483832 0.000000 8 H 4.307346 4.923396 0.000000 9 C 3.474049 2.193311 3.473424 0.000000 10 C 3.925558 3.480955 2.216294 1.487527 0.000000 11 O 3.839133 3.784104 2.290743 2.846264 2.504912 12 O 3.497390 3.223887 4.682436 3.879625 4.447879 13 S 3.532627 2.920157 3.632072 2.753647 3.171175 14 C 4.584370 2.678519 4.615361 1.341995 2.489889 15 C 5.172823 4.641784 2.721523 2.499300 1.339238 16 H 5.559522 3.757249 4.888294 2.137910 2.776188 17 H 5.837014 4.922247 3.798631 2.791638 2.135519 18 H 4.793957 2.500212 5.556726 2.135624 3.488531 19 H 5.785115 5.584679 2.557903 3.496514 2.134920 11 12 13 14 15 11 O 0.000000 12 O 2.619450 0.000000 13 S 1.467070 1.425562 0.000000 14 C 3.819482 4.586551 3.494920 0.000000 15 C 3.537811 5.695623 4.347444 3.004262 0.000000 16 H 4.314922 5.419116 4.208549 1.079133 2.800586 17 H 4.362435 6.320106 4.961352 2.807647 1.081126 18 H 4.507796 4.693730 3.851075 1.079125 4.075081 19 H 3.938490 6.337336 5.001488 4.077107 1.080671 16 17 18 19 16 H 0.000000 17 H 2.280108 0.000000 18 H 1.798842 3.816429 0.000000 19 H 3.814509 1.803024 5.151287 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749671 -1.502297 -0.218084 2 6 0 0.155167 0.606621 1.322221 3 6 0 -0.002283 -1.779366 0.918408 4 1 0 0.360612 -2.781684 1.122329 5 6 0 0.447073 -0.690699 1.704654 6 1 0 1.124672 -0.882522 2.538872 7 1 0 0.583484 1.447626 1.870332 8 1 0 -0.964044 -2.268963 -0.963737 9 6 0 -0.992567 0.906124 0.444340 10 6 0 -1.595984 -0.277093 -0.225452 11 8 0 0.648936 -0.670470 -1.264764 12 8 0 2.795874 0.426455 -0.240588 13 16 0 1.454884 0.429813 -0.724284 14 6 0 -1.421892 2.161810 0.244639 15 6 0 -2.830693 -0.300753 -0.743616 16 1 0 -2.241720 2.416695 -0.409153 17 1 0 -3.505154 0.543778 -0.717063 18 1 0 -0.991545 3.022033 0.733852 19 1 0 -3.257825 -1.167934 -1.226737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5491067 0.9389780 0.8488052 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 347.0444093649 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997144 -0.069213 0.008109 0.029124 Ang= -8.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.736115501815E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0002 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 -0.002415664 -0.002667436 0.007648381 2 6 0.000041978 -0.002695990 0.002217824 3 6 -0.001342339 -0.001913420 -0.005162844 4 1 -0.000098952 0.000161420 -0.000044786 5 6 -0.000007473 0.006830993 -0.002295804 6 1 0.000037313 0.000049753 -0.000154954 7 1 0.000172847 -0.000692520 -0.001004551 8 1 -0.000021697 0.000125618 -0.000046049 9 6 0.002353085 0.000663215 -0.000733523 10 6 -0.000193285 -0.000276454 -0.000587502 11 8 0.005608678 0.005080912 -0.002888685 12 8 -0.000756279 -0.000020937 -0.000833114 13 16 -0.003120077 -0.004611710 0.003448514 14 6 -0.001156758 -0.000473411 0.000813845 15 6 0.000678612 0.000636573 -0.000562866 16 1 -0.000040118 -0.000172378 0.000188995 17 1 0.000170744 0.000070991 0.000019756 18 1 0.000062330 -0.000076922 -0.000056366 19 1 0.000027054 -0.000018298 0.000033728 ------------------------------------------------------------------- Cartesian Forces: Max 0.007648381 RMS 0.002253916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010834004 RMS 0.001752135 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05603 0.00262 0.00768 0.01059 0.01321 Eigenvalues --- 0.01663 0.01808 0.01924 0.01955 0.02072 Eigenvalues --- 0.02455 0.02848 0.04181 0.04416 0.04528 Eigenvalues --- 0.04861 0.06803 0.07727 0.08360 0.08530 Eigenvalues --- 0.08612 0.10187 0.10528 0.10701 0.10811 Eigenvalues --- 0.10994 0.13679 0.13916 0.14836 0.15499 Eigenvalues --- 0.17905 0.18346 0.26009 0.26148 0.26855 Eigenvalues --- 0.26928 0.27107 0.27789 0.27950 0.28074 Eigenvalues --- 0.28184 0.36939 0.37919 0.38975 0.45736 Eigenvalues --- 0.49695 0.57101 0.59086 0.71164 0.75526 Eigenvalues --- 0.77018 Eigenvectors required to have negative eigenvalues: R4 D20 D18 D4 D21 1 -0.77443 -0.20541 0.20278 -0.18703 -0.17893 R14 D19 D7 D3 D8 1 0.16991 0.16818 0.16713 -0.14852 0.13878 RFO step: Lambda0=2.636911592D-04 Lambda=-1.58130490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09958523 RMS(Int)= 0.00238850 Iteration 2 RMS(Cart)= 0.00441479 RMS(Int)= 0.00050721 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00050719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62323 -0.00460 0.00000 0.00140 0.00170 2.62493 R2 2.06122 -0.00007 0.00000 0.00121 0.00121 2.06242 R3 2.81399 -0.00003 0.00000 0.00011 0.00001 2.81400 R4 3.65630 0.00157 0.00000 0.00090 0.00090 3.65720 R5 2.61473 -0.00433 0.00000 0.00779 0.00799 2.62272 R6 2.06246 -0.00095 0.00000 0.00012 0.00012 2.06258 R7 2.78866 -0.00156 0.00000 0.00380 0.00347 2.79213 R8 2.05096 -0.00019 0.00000 -0.00018 -0.00018 2.05078 R9 2.67602 0.00319 0.00000 -0.00815 -0.00764 2.66838 R10 2.06306 -0.00010 0.00000 0.00058 0.00058 2.06364 R11 2.81102 -0.00029 0.00000 0.00185 0.00132 2.81234 R12 2.53600 -0.00046 0.00000 -0.00124 -0.00124 2.53476 R13 2.53079 -0.00068 0.00000 0.00018 0.00018 2.53098 R14 2.77236 -0.00492 0.00000 0.00910 0.00910 2.78146 R15 2.69392 -0.00100 0.00000 0.00718 0.00718 2.70110 R16 2.03927 -0.00011 0.00000 0.00025 0.00025 2.03951 R17 2.03925 -0.00007 0.00000 0.00017 0.00017 2.03942 R18 2.04303 -0.00006 0.00000 0.00019 0.00019 2.04322 R19 2.04217 -0.00001 0.00000 0.00026 0.00026 2.04243 A1 2.12375 0.00045 0.00000 -0.00516 -0.00479 2.11897 A2 2.06493 0.00083 0.00000 0.01574 0.01481 2.07975 A3 1.71077 -0.00392 0.00000 -0.00911 -0.00895 1.70182 A4 2.05244 -0.00079 0.00000 -0.00571 -0.00530 2.04713 A5 1.64530 0.00240 0.00000 0.01591 0.01581 1.66112 A6 1.62524 -0.00007 0.00000 -0.02332 -0.02318 1.60207 A7 2.09542 0.00016 0.00000 -0.00334 -0.00339 2.09203 A8 2.11624 -0.00009 0.00000 -0.01114 -0.01317 2.10308 A9 2.03487 0.00010 0.00000 -0.00223 -0.00215 2.03272 A10 2.11552 0.00057 0.00000 -0.00052 -0.00032 2.11521 A11 2.06232 -0.00115 0.00000 -0.00272 -0.00311 2.05921 A12 2.09390 0.00051 0.00000 0.00370 0.00389 2.09779 A13 2.09487 0.00117 0.00000 -0.00120 -0.00170 2.09317 A14 2.10236 -0.00063 0.00000 -0.00235 -0.00212 2.10024 A15 2.07846 -0.00052 0.00000 0.00320 0.00349 2.08195 A16 2.00636 0.00000 0.00000 0.00575 0.00328 2.00965 A17 2.12615 0.00074 0.00000 -0.00384 -0.00279 2.12336 A18 2.15016 -0.00074 0.00000 -0.00104 0.00001 2.15017 A19 2.00610 0.00011 0.00000 0.00627 0.00408 2.01017 A20 2.10756 0.00053 0.00000 -0.00111 -0.00015 2.10741 A21 2.16791 -0.00063 0.00000 -0.00381 -0.00286 2.16505 A22 2.11794 -0.01083 0.00000 -0.03563 -0.03563 2.08230 A23 2.26530 -0.00001 0.00000 -0.02014 -0.02014 2.24516 A24 2.15820 -0.00017 0.00000 -0.00037 -0.00037 2.15783 A25 2.15417 0.00003 0.00000 0.00006 0.00006 2.15422 A26 1.97071 0.00013 0.00000 0.00035 0.00035 1.97106 A27 2.15538 -0.00020 0.00000 -0.00037 -0.00037 2.15501 A28 2.15501 0.00006 0.00000 -0.00006 -0.00006 2.15495 A29 1.97278 0.00014 0.00000 0.00045 0.00045 1.97323 D1 -0.04364 -0.00052 0.00000 -0.02066 -0.02069 -0.06433 D2 2.93586 -0.00094 0.00000 -0.01713 -0.01702 2.91884 D3 2.78298 0.00113 0.00000 -0.00385 -0.00375 2.77923 D4 -0.52071 0.00071 0.00000 -0.00032 -0.00008 -0.52079 D5 -1.79064 -0.00097 0.00000 -0.03254 -0.03266 -1.82330 D6 1.18885 -0.00140 0.00000 -0.02901 -0.02898 1.15987 D7 0.66480 -0.00130 0.00000 -0.07712 -0.07731 0.58749 D8 -2.41820 -0.00155 0.00000 -0.10133 -0.10154 -2.51974 D9 -2.77883 0.00049 0.00000 -0.06111 -0.06116 -2.83999 D10 0.42135 0.00025 0.00000 -0.08532 -0.08539 0.33596 D11 -1.09519 0.00310 0.00000 -0.05613 -0.05605 -1.15123 D12 2.10499 0.00285 0.00000 -0.08034 -0.08027 2.02472 D13 -0.90811 0.00101 0.00000 0.01984 0.02013 -0.88798 D14 -3.05218 0.00073 0.00000 0.02334 0.02330 -3.02888 D15 1.17173 0.00129 0.00000 0.03013 0.02988 1.20161 D16 -3.03531 0.00001 0.00000 -0.01293 -0.01318 -3.04849 D17 -0.02614 0.00018 0.00000 -0.01572 -0.01580 -0.04194 D18 0.40362 -0.00063 0.00000 0.05356 0.05306 0.45668 D19 -2.87040 -0.00047 0.00000 0.05077 0.05044 -2.81996 D20 -0.23004 -0.00001 0.00000 -0.12673 -0.12670 -0.35674 D21 2.94476 0.00006 0.00000 -0.15501 -0.15496 2.78980 D22 -3.08412 -0.00064 0.00000 -0.06233 -0.06250 3.13656 D23 0.09067 -0.00058 0.00000 -0.09060 -0.09076 -0.00009 D24 -0.01630 0.00030 0.00000 0.01019 0.01008 -0.00623 D25 -3.02728 0.00014 0.00000 0.01336 0.01309 -3.01419 D26 2.96527 -0.00012 0.00000 0.01328 0.01332 2.97858 D27 -0.04571 -0.00027 0.00000 0.01645 0.01633 -0.02938 D28 -0.28080 0.00129 0.00000 0.13523 0.13524 -0.14556 D29 2.79991 0.00159 0.00000 0.16051 0.16049 2.96040 D30 2.82708 0.00126 0.00000 0.16388 0.16392 2.99100 D31 -0.37540 0.00156 0.00000 0.18917 0.18917 -0.18623 D32 3.11438 0.00013 0.00000 0.02345 0.02338 3.13776 D33 -0.04386 0.00004 0.00000 0.02619 0.02612 -0.01774 D34 0.00877 0.00018 0.00000 -0.00731 -0.00725 0.00152 D35 3.13371 0.00009 0.00000 -0.00457 -0.00450 3.12921 D36 3.07272 0.00020 0.00000 0.02509 0.02500 3.09772 D37 -0.06276 0.00017 0.00000 0.02202 0.02192 -0.04084 D38 -0.00462 -0.00010 0.00000 -0.00182 -0.00172 -0.00635 D39 -3.14010 -0.00013 0.00000 -0.00490 -0.00480 3.13828 D40 1.82096 0.00108 0.00000 0.01831 0.01831 1.83927 Item Value Threshold Converged? Maximum Force 0.010834 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.338043 0.001800 NO RMS Displacement 0.099403 0.001200 NO Predicted change in Energy=-8.227093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667279 -1.542720 -0.023541 2 6 0 0.165085 0.790151 1.185857 3 6 0 0.094107 -1.632250 1.134793 4 1 0 0.484545 -2.584672 1.478541 5 6 0 0.511652 -0.430664 1.747749 6 1 0 1.208660 -0.473387 2.587323 7 1 0 0.560169 1.715196 1.609546 8 1 0 -0.846761 -2.414606 -0.654988 9 6 0 -1.046834 0.913746 0.349754 10 6 0 -1.556239 -0.364039 -0.218218 11 8 0 0.696748 -0.778833 -1.164297 12 8 0 2.777536 0.495489 -0.224497 13 16 0 1.435089 0.409818 -0.707785 14 6 0 -1.628926 2.101091 0.124872 15 6 0 -2.740987 -0.493469 -0.829313 16 1 0 -2.511827 2.228520 -0.482632 17 1 0 -3.437459 0.323320 -0.959036 18 1 0 -1.269248 3.028388 0.543740 19 1 0 -3.100514 -1.425798 -1.241195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.756404 0.000000 3 C 1.389051 2.423978 0.000000 4 H 2.160697 3.402520 1.085224 0.000000 5 C 2.400837 1.387883 1.412044 2.170935 0.000000 6 H 3.388102 2.156312 2.166803 2.492241 1.092031 7 H 3.845468 1.091472 3.412916 4.302528 2.150853 8 H 1.091386 3.831841 2.168094 2.520564 3.399185 9 C 2.513491 1.477529 2.898297 3.982236 2.488112 10 C 1.489106 2.503305 2.482466 3.460491 2.854056 11 O 1.935309 2.875344 2.525335 3.207908 2.938621 12 O 4.007672 2.983425 3.684527 4.200659 3.143524 13 S 2.949669 2.311589 3.059962 3.827600 2.754776 14 C 3.771492 2.462261 4.233984 5.315595 3.691285 15 C 2.459768 3.762160 3.632120 4.483679 4.150283 16 H 4.223194 3.466788 4.930770 5.999271 4.602964 17 H 3.468595 4.218628 4.547563 5.457134 4.846716 18 H 4.645342 2.734837 4.891792 5.954501 4.072625 19 H 2.723414 4.633050 3.986671 4.646784 4.792892 6 7 8 9 10 6 H 0.000000 7 H 2.483241 0.000000 8 H 4.301822 4.915570 0.000000 9 C 3.466714 2.193594 3.482450 0.000000 10 C 3.940519 3.484698 2.213357 1.488227 0.000000 11 O 3.798685 3.732699 2.305986 2.863085 2.478522 12 O 3.362503 3.125399 4.667923 3.889796 4.418193 13 S 3.418926 2.799914 3.631390 2.744500 3.128350 14 C 4.554503 2.673071 4.648815 1.341339 2.489952 15 C 5.222406 4.660887 2.703562 2.498121 1.339335 16 H 5.528738 3.752048 4.935663 2.137218 2.775684 17 H 5.898969 4.951359 3.781587 2.788660 2.135477 18 H 4.751704 2.491421 5.589421 2.135137 3.488768 19 H 5.842399 5.602960 2.529977 3.496024 2.135088 11 12 13 14 15 11 O 0.000000 12 O 2.614727 0.000000 13 S 1.471884 1.429360 0.000000 14 C 3.919781 4.702864 3.597487 0.000000 15 C 3.465786 5.638966 4.274378 2.979747 0.000000 16 H 4.450145 5.572018 4.351611 1.079264 2.753529 17 H 4.283520 6.260619 4.879788 2.757919 1.081224 18 H 4.612750 4.835517 3.966947 1.079212 4.056448 19 H 3.852750 6.267096 4.921962 4.058406 1.080807 16 17 18 19 16 H 0.000000 17 H 2.171069 0.000000 18 H 1.799231 3.778474 0.000000 19 H 3.778361 1.803486 5.136079 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690715 -1.544074 -0.030969 2 6 0 0.204483 0.768192 1.173112 3 6 0 0.107717 -1.652765 1.100471 4 1 0 0.499824 -2.612366 1.421609 5 6 0 0.557302 -0.461582 1.711065 6 1 0 1.281295 -0.519594 2.526540 7 1 0 0.622592 1.685011 1.592564 8 1 0 -0.899707 -2.407692 -0.664695 9 6 0 -1.033192 0.911991 0.379025 10 6 0 -1.573850 -0.354958 -0.184314 11 8 0 0.642296 -0.781741 -1.208827 12 8 0 2.765686 0.462812 -0.326159 13 16 0 1.407170 0.395017 -0.765375 14 6 0 -1.610557 2.107123 0.185376 15 6 0 -2.779433 -0.466720 -0.756935 16 1 0 -2.511795 2.249250 -0.391150 17 1 0 -3.471649 0.358022 -0.855345 18 1 0 -1.227970 3.026584 0.601210 19 1 0 -3.161687 -1.391286 -1.165841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5711680 0.9446137 0.8552525 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 347.8626490625 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998618 0.047104 -0.009012 -0.021504 Ang= 6.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.651191174580E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 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 0.000004349 0.000107821 -0.000400923 2 6 -0.000022677 -0.000101070 -0.000638578 3 6 0.000209946 0.000205105 0.000214478 4 1 -0.000048998 -0.000032587 0.000051683 5 6 -0.000099093 -0.000304076 0.000275105 6 1 0.000036923 0.000003038 0.000002486 7 1 0.000148116 0.000018627 -0.000170089 8 1 -0.000078768 -0.000076214 0.000097490 9 6 -0.000042570 -0.000125051 -0.000007327 10 6 0.000185573 0.000031323 0.000393848 11 8 -0.000382013 -0.000263993 0.000135234 12 8 0.000172699 0.000007522 -0.000089845 13 16 0.000042636 0.000405779 0.000299597 14 6 -0.000182961 0.000085281 0.000310985 15 6 0.000087142 0.000002927 -0.000436071 16 1 0.000006301 0.000043616 -0.000011310 17 1 -0.000032466 -0.000018328 -0.000014826 18 1 0.000006261 0.000010256 -0.000014661 19 1 -0.000010398 0.000000022 0.000002725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638578 RMS 0.000189957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000506844 RMS 0.000145348 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05003 0.00296 0.00779 0.01059 0.01298 Eigenvalues --- 0.01646 0.01800 0.01918 0.01956 0.02068 Eigenvalues --- 0.02459 0.02846 0.04141 0.04415 0.04526 Eigenvalues --- 0.04824 0.06881 0.07735 0.08363 0.08530 Eigenvalues --- 0.08613 0.10177 0.10510 0.10700 0.10810 Eigenvalues --- 0.10963 0.13685 0.13952 0.14868 0.15548 Eigenvalues --- 0.17956 0.18423 0.26018 0.26150 0.26855 Eigenvalues --- 0.26929 0.27118 0.27781 0.27949 0.28073 Eigenvalues --- 0.28179 0.36950 0.37925 0.39041 0.45765 Eigenvalues --- 0.49721 0.57134 0.59109 0.71333 0.75536 Eigenvalues --- 0.77029 Eigenvectors required to have negative eigenvalues: R4 D20 D18 D4 D21 1 -0.77293 -0.21264 0.20206 -0.18534 -0.18498 R14 D19 D7 D3 R9 1 0.16975 0.16558 0.15810 -0.14418 -0.13259 RFO step: Lambda0=8.213318940D-06 Lambda=-1.07812429D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03825864 RMS(Int)= 0.00033436 Iteration 2 RMS(Cart)= 0.00060501 RMS(Int)= 0.00007024 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62493 0.00017 0.00000 -0.00196 -0.00193 2.62300 R2 2.06242 0.00002 0.00000 0.00010 0.00010 2.06252 R3 2.81400 -0.00011 0.00000 -0.00142 -0.00146 2.81254 R4 3.65720 -0.00026 0.00000 0.02545 0.02545 3.68265 R5 2.62272 0.00020 0.00000 -0.00080 -0.00076 2.62196 R6 2.06258 0.00000 0.00000 0.00048 0.00048 2.06306 R7 2.79213 -0.00012 0.00000 0.00023 0.00021 2.79234 R8 2.05078 0.00003 0.00000 0.00049 0.00049 2.05127 R9 2.66838 -0.00031 0.00000 0.00108 0.00115 2.66952 R10 2.06364 0.00003 0.00000 -0.00013 -0.00013 2.06351 R11 2.81234 -0.00016 0.00000 -0.00082 -0.00089 2.81145 R12 2.53476 0.00015 0.00000 0.00033 0.00033 2.53509 R13 2.53098 0.00017 0.00000 0.00112 0.00112 2.53210 R14 2.78146 0.00051 0.00000 -0.00197 -0.00197 2.77949 R15 2.70110 0.00013 0.00000 0.00009 0.00009 2.70119 R16 2.03951 0.00001 0.00000 0.00001 0.00001 2.03952 R17 2.03942 0.00001 0.00000 0.00014 0.00014 2.03956 R18 2.04322 0.00001 0.00000 -0.00016 -0.00016 2.04306 R19 2.04243 0.00000 0.00000 0.00004 0.00004 2.04247 A1 2.11897 -0.00009 0.00000 -0.00245 -0.00240 2.11657 A2 2.07975 0.00018 0.00000 0.00696 0.00678 2.08652 A3 1.70182 -0.00008 0.00000 -0.00422 -0.00418 1.69764 A4 2.04713 -0.00008 0.00000 -0.00118 -0.00112 2.04601 A5 1.66112 0.00027 0.00000 0.00559 0.00557 1.66669 A6 1.60207 -0.00024 0.00000 -0.01299 -0.01297 1.58910 A7 2.09203 -0.00011 0.00000 0.00036 0.00044 2.09247 A8 2.10308 0.00019 0.00000 -0.00158 -0.00175 2.10133 A9 2.03272 -0.00009 0.00000 0.00022 0.00031 2.03302 A10 2.11521 0.00007 0.00000 -0.00032 -0.00029 2.11492 A11 2.05921 -0.00012 0.00000 0.00146 0.00139 2.06060 A12 2.09779 0.00004 0.00000 -0.00103 -0.00099 2.09679 A13 2.09317 -0.00014 0.00000 -0.00180 -0.00186 2.09131 A14 2.10024 0.00006 0.00000 0.00132 0.00135 2.10159 A15 2.08195 0.00006 0.00000 0.00035 0.00038 2.08233 A16 2.00965 -0.00012 0.00000 0.00096 0.00065 2.01029 A17 2.12336 -0.00011 0.00000 -0.00350 -0.00335 2.12001 A18 2.15017 0.00023 0.00000 0.00256 0.00271 2.15288 A19 2.01017 -0.00005 0.00000 0.00277 0.00242 2.01259 A20 2.10741 -0.00012 0.00000 -0.00233 -0.00219 2.10522 A21 2.16505 0.00017 0.00000 -0.00002 0.00011 2.16516 A22 2.08230 0.00006 0.00000 0.00109 0.00109 2.08340 A23 2.24516 -0.00006 0.00000 0.00137 0.00137 2.24653 A24 2.15783 0.00005 0.00000 0.00091 0.00091 2.15874 A25 2.15422 -0.00002 0.00000 -0.00033 -0.00033 2.15390 A26 1.97106 -0.00003 0.00000 -0.00058 -0.00058 1.97048 A27 2.15501 0.00005 0.00000 0.00102 0.00102 2.15603 A28 2.15495 -0.00002 0.00000 -0.00045 -0.00045 2.15450 A29 1.97323 -0.00003 0.00000 -0.00057 -0.00057 1.97266 D1 -0.06433 0.00000 0.00000 -0.00337 -0.00336 -0.06769 D2 2.91884 -0.00009 0.00000 -0.00272 -0.00269 2.91615 D3 2.77923 0.00004 0.00000 0.00945 0.00949 2.78872 D4 -0.52079 -0.00005 0.00000 0.01010 0.01016 -0.51063 D5 -1.82330 -0.00025 0.00000 -0.00672 -0.00673 -1.83003 D6 1.15987 -0.00034 0.00000 -0.00607 -0.00606 1.15381 D7 0.58749 -0.00002 0.00000 -0.04065 -0.04068 0.54681 D8 -2.51974 -0.00014 0.00000 -0.05362 -0.05365 -2.57339 D9 -2.83999 0.00001 0.00000 -0.02864 -0.02863 -2.86862 D10 0.33596 -0.00010 0.00000 -0.04161 -0.04160 0.29436 D11 -1.15123 0.00018 0.00000 -0.02924 -0.02921 -1.18045 D12 2.02472 0.00006 0.00000 -0.04221 -0.04218 1.98254 D13 -0.88798 -0.00002 0.00000 -0.01242 -0.01238 -0.90036 D14 -3.02888 0.00003 0.00000 -0.01030 -0.01030 -3.03918 D15 1.20161 0.00012 0.00000 -0.00803 -0.00806 1.19355 D16 -3.04849 0.00011 0.00000 0.00248 0.00245 -3.04604 D17 -0.04194 0.00000 0.00000 0.00142 0.00142 -0.04053 D18 0.45668 0.00017 0.00000 0.00559 0.00555 0.46223 D19 -2.81996 0.00006 0.00000 0.00453 0.00451 -2.81545 D20 -0.35674 -0.00027 0.00000 -0.03615 -0.03614 -0.39288 D21 2.78980 -0.00020 0.00000 -0.04031 -0.04030 2.74950 D22 3.13656 -0.00020 0.00000 -0.03318 -0.03319 3.10336 D23 -0.00009 -0.00014 0.00000 -0.03735 -0.03735 -0.03744 D24 -0.00623 -0.00001 0.00000 0.00690 0.00691 0.00068 D25 -3.01419 0.00010 0.00000 0.00788 0.00786 -3.00633 D26 2.97858 -0.00010 0.00000 0.00761 0.00764 2.98622 D27 -0.02938 0.00001 0.00000 0.00858 0.00858 -0.02079 D28 -0.14556 0.00020 0.00000 0.05094 0.05093 -0.09462 D29 2.96040 0.00031 0.00000 0.06434 0.06435 3.02475 D30 2.99100 0.00013 0.00000 0.05516 0.05516 3.04616 D31 -0.18623 0.00024 0.00000 0.06856 0.06858 -0.11765 D32 3.13776 -0.00005 0.00000 0.00460 0.00459 -3.14083 D33 -0.01774 -0.00002 0.00000 0.00519 0.00519 -0.01255 D34 0.00152 0.00002 0.00000 0.00009 0.00010 0.00162 D35 3.12921 0.00005 0.00000 0.00069 0.00069 3.12990 D36 3.09772 0.00006 0.00000 0.00889 0.00887 3.10659 D37 -0.04084 0.00007 0.00000 0.00949 0.00948 -0.03136 D38 -0.00635 -0.00006 0.00000 -0.00533 -0.00532 -0.01166 D39 3.13828 -0.00005 0.00000 -0.00473 -0.00471 3.13357 D40 1.83927 0.00030 0.00000 0.02218 0.02218 1.86144 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.140428 0.001800 NO RMS Displacement 0.038292 0.001200 NO Predicted change in Energy=-5.155625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682941 -1.549815 0.003740 2 6 0 0.176015 0.792786 1.173628 3 6 0 0.086439 -1.628352 1.156351 4 1 0 0.469585 -2.579483 1.512479 5 6 0 0.522102 -0.421851 1.748075 6 1 0 1.231123 -0.458898 2.577711 7 1 0 0.584937 1.721355 1.576625 8 1 0 -0.872850 -2.430894 -0.611786 9 6 0 -1.051003 0.911967 0.358982 10 6 0 -1.554386 -0.363772 -0.217659 11 8 0 0.690675 -0.802379 -1.159119 12 8 0 2.777395 0.497650 -0.269113 13 16 0 1.427471 0.395333 -0.727852 14 6 0 -1.650941 2.096174 0.165629 15 6 0 -2.716648 -0.483745 -0.873523 16 1 0 -2.547536 2.224244 -0.421343 17 1 0 -3.399866 0.338773 -1.033348 18 1 0 -1.292517 3.020597 0.592050 19 1 0 -3.069537 -1.414412 -1.294855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755762 0.000000 3 C 1.388029 2.422856 0.000000 4 H 2.159821 3.401941 1.085485 0.000000 5 C 2.401486 1.387483 1.412651 2.171092 0.000000 6 H 3.388077 2.156714 2.167530 2.492297 1.091961 7 H 3.844741 1.091725 3.412574 4.302863 2.150970 8 H 1.091439 3.831441 2.165784 2.517283 3.398690 9 C 2.514367 1.477642 2.895305 3.979066 2.486626 10 C 1.488331 2.503516 2.485834 3.463987 2.859944 11 O 1.948774 2.872479 2.531547 3.216273 2.936834 12 O 4.029949 2.989278 3.713903 4.238963 3.162416 13 S 2.961869 2.310787 3.073091 3.845278 2.760018 14 C 3.775774 2.460213 4.227542 5.307768 3.683300 15 C 2.458060 3.766677 3.645244 4.498577 4.167266 16 H 4.230950 3.465651 4.926403 5.993203 4.596833 17 H 3.467564 4.226558 4.562750 5.474496 4.867925 18 H 4.648264 2.730926 4.881872 5.942481 4.059517 19 H 2.720390 4.636673 4.001796 4.665179 4.810870 6 7 8 9 10 6 H 0.000000 7 H 2.484599 0.000000 8 H 4.299810 4.914820 0.000000 9 C 3.465563 2.194097 3.485521 0.000000 10 C 3.947429 3.484811 2.211972 1.487757 0.000000 11 O 3.791301 3.723534 2.322982 2.876987 2.473665 12 O 3.377921 3.116259 4.692344 3.901639 4.416901 13 S 3.419797 2.789052 3.645890 2.755169 3.118976 14 C 4.544538 2.670309 4.658771 1.341513 2.491499 15 C 5.243713 4.665421 2.694343 2.498290 1.339927 16 H 5.520131 3.749289 4.950875 2.137894 2.779508 17 H 5.926389 4.960055 3.772874 2.790034 2.136520 18 H 4.734816 2.486413 5.598580 2.135174 3.489722 19 H 5.865616 5.606568 2.515005 3.495954 2.135387 11 12 13 14 15 11 O 0.000000 12 O 2.614687 0.000000 13 S 1.470842 1.429407 0.000000 14 C 3.954710 4.728048 3.628745 0.000000 15 C 3.434085 5.613640 4.238835 2.978515 0.000000 16 H 4.493415 5.599928 4.386291 1.079269 2.750686 17 H 4.248597 6.226383 4.837325 2.754041 1.081142 18 H 4.649171 4.865289 4.004059 1.079287 4.056657 19 H 3.812112 6.236564 4.880548 4.058280 1.080829 16 17 18 19 16 H 0.000000 17 H 2.157781 0.000000 18 H 1.798949 3.778230 0.000000 19 H 3.778270 1.803097 5.136878 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694074 -1.551998 0.015400 2 6 0 0.204922 0.789848 1.156357 3 6 0 0.105594 -1.630953 1.147179 4 1 0 0.494474 -2.582774 1.495156 5 6 0 0.561592 -0.424839 1.724186 6 1 0 1.292431 -0.462795 2.534626 7 1 0 0.628065 1.717713 1.546075 8 1 0 -0.903793 -2.433709 -0.592747 9 6 0 -1.043006 0.911998 0.374578 10 6 0 -1.566562 -0.363056 -0.185376 11 8 0 0.650771 -0.812559 -1.185576 12 8 0 2.765571 0.481294 -0.354820 13 16 0 1.403461 0.383229 -0.777009 14 6 0 -1.643343 2.098105 0.194573 15 6 0 -2.746427 -0.479955 -0.809601 16 1 0 -2.554838 2.228362 -0.368482 17 1 0 -3.430509 0.344869 -0.953010 18 1 0 -1.270069 3.022074 0.609069 19 1 0 -3.114056 -1.410178 -1.219144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588889 0.9421243 0.8570607 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 347.6757546055 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007704 0.001017 -0.002627 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644573137328E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0002 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 -0.000157884 -0.000244680 0.000826568 2 6 0.000054335 -0.000102780 0.000571547 3 6 -0.000285946 -0.000244962 -0.000497570 4 1 0.000009901 0.000022979 -0.000023822 5 6 0.000012942 0.000660338 -0.000162520 6 1 -0.000004803 0.000002120 -0.000017245 7 1 -0.000023690 -0.000000667 -0.000000906 8 1 0.000054080 0.000039430 -0.000021479 9 6 0.000179522 0.000129036 -0.000118005 10 6 -0.000107467 -0.000082639 -0.000167191 11 8 0.000563085 0.000598576 -0.000320700 12 8 -0.000204516 -0.000007150 0.000055986 13 16 -0.000112814 -0.000698703 -0.000246616 14 6 -0.000092630 -0.000099672 0.000106659 15 6 0.000097268 0.000054434 -0.000013403 16 1 -0.000017517 -0.000036477 0.000024734 17 1 0.000028569 0.000020112 0.000001809 18 1 0.000005166 -0.000006354 -0.000004131 19 1 0.000002400 -0.000002939 0.000006287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826568 RMS 0.000248058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789635 RMS 0.000161511 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05450 0.00202 0.00743 0.01059 0.01289 Eigenvalues --- 0.01667 0.01817 0.01923 0.01951 0.02090 Eigenvalues --- 0.02443 0.02845 0.04140 0.04414 0.04522 Eigenvalues --- 0.04851 0.06892 0.07740 0.08388 0.08530 Eigenvalues --- 0.08617 0.10178 0.10507 0.10700 0.10810 Eigenvalues --- 0.10960 0.13688 0.13983 0.14870 0.15567 Eigenvalues --- 0.17939 0.18431 0.26018 0.26167 0.26855 Eigenvalues --- 0.26930 0.27135 0.27803 0.27949 0.28077 Eigenvalues --- 0.28209 0.36950 0.37928 0.39044 0.45768 Eigenvalues --- 0.49723 0.57135 0.59119 0.71360 0.75537 Eigenvalues --- 0.77023 Eigenvectors required to have negative eigenvalues: R4 D18 D20 D4 D7 1 0.77890 -0.19581 0.19507 0.19008 -0.17415 R14 D21 D19 D3 D8 1 -0.17014 0.16700 -0.16053 0.14884 -0.14816 RFO step: Lambda0=1.227038860D-05 Lambda=-3.02654497D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02196470 RMS(Int)= 0.00009966 Iteration 2 RMS(Cart)= 0.00018044 RMS(Int)= 0.00001884 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 -0.00037 0.00000 0.00068 0.00070 2.62369 R2 2.06252 -0.00003 0.00000 0.00020 0.00020 2.06272 R3 2.81254 0.00005 0.00000 0.00049 0.00049 2.81303 R4 3.68265 0.00044 0.00000 -0.01085 -0.01085 3.67180 R5 2.62196 -0.00038 0.00000 0.00044 0.00045 2.62241 R6 2.06306 -0.00001 0.00000 -0.00004 -0.00004 2.06302 R7 2.79234 0.00004 0.00000 0.00034 0.00033 2.79267 R8 2.05127 -0.00002 0.00000 -0.00010 -0.00010 2.05117 R9 2.66952 0.00049 0.00000 -0.00054 -0.00052 2.66900 R10 2.06351 -0.00002 0.00000 0.00001 0.00001 2.06352 R11 2.81145 0.00017 0.00000 0.00052 0.00051 2.81196 R12 2.53509 -0.00010 0.00000 -0.00021 -0.00021 2.53488 R13 2.53210 -0.00012 0.00000 -0.00007 -0.00007 2.53203 R14 2.77949 -0.00079 0.00000 0.00035 0.00035 2.77984 R15 2.70119 -0.00018 0.00000 0.00020 0.00020 2.70139 R16 2.03952 0.00000 0.00000 0.00008 0.00008 2.03960 R17 2.03956 -0.00001 0.00000 0.00001 0.00001 2.03956 R18 2.04306 0.00000 0.00000 0.00006 0.00006 2.04312 R19 2.04247 0.00000 0.00000 0.00000 0.00000 2.04247 A1 2.11657 0.00011 0.00000 -0.00105 -0.00103 2.11553 A2 2.08652 -0.00018 0.00000 0.00085 0.00082 2.08734 A3 1.69764 0.00003 0.00000 0.00450 0.00450 1.70214 A4 2.04601 0.00007 0.00000 -0.00023 -0.00021 2.04580 A5 1.66669 -0.00026 0.00000 -0.00094 -0.00094 1.66574 A6 1.58910 0.00023 0.00000 -0.00215 -0.00215 1.58695 A7 2.09247 0.00011 0.00000 0.00102 0.00104 2.09351 A8 2.10133 -0.00020 0.00000 -0.00341 -0.00347 2.09786 A9 2.03302 0.00010 0.00000 0.00054 0.00057 2.03359 A10 2.11492 -0.00006 0.00000 -0.00043 -0.00042 2.11449 A11 2.06060 0.00010 0.00000 0.00013 0.00011 2.06071 A12 2.09679 -0.00002 0.00000 0.00011 0.00012 2.09691 A13 2.09131 0.00015 0.00000 -0.00011 -0.00014 2.09117 A14 2.10159 -0.00007 0.00000 -0.00002 -0.00001 2.10159 A15 2.08233 -0.00006 0.00000 0.00017 0.00019 2.08252 A16 2.01029 0.00010 0.00000 0.00079 0.00069 2.01099 A17 2.12001 0.00006 0.00000 -0.00053 -0.00050 2.11951 A18 2.15288 -0.00016 0.00000 -0.00025 -0.00021 2.15266 A19 2.01259 0.00009 0.00000 0.00008 0.00000 2.01259 A20 2.10522 0.00004 0.00000 0.00030 0.00033 2.10555 A21 2.16516 -0.00013 0.00000 -0.00029 -0.00026 2.16490 A22 2.08340 -0.00019 0.00000 -0.00419 -0.00419 2.07921 A23 2.24653 0.00006 0.00000 -0.00053 -0.00053 2.24600 A24 2.15874 -0.00004 0.00000 -0.00016 -0.00016 2.15858 A25 2.15390 0.00001 0.00000 -0.00004 -0.00004 2.15386 A26 1.97048 0.00002 0.00000 0.00019 0.00019 1.97067 A27 2.15603 -0.00004 0.00000 -0.00019 -0.00019 2.15584 A28 2.15450 0.00001 0.00000 0.00001 0.00001 2.15450 A29 1.97266 0.00002 0.00000 0.00018 0.00018 1.97284 D1 -0.06769 -0.00002 0.00000 0.00037 0.00038 -0.06731 D2 2.91615 0.00004 0.00000 -0.00106 -0.00105 2.91510 D3 2.78872 -0.00002 0.00000 -0.00139 -0.00139 2.78733 D4 -0.51063 0.00005 0.00000 -0.00283 -0.00281 -0.51344 D5 -1.83003 0.00024 0.00000 -0.00113 -0.00113 -1.83116 D6 1.15381 0.00031 0.00000 -0.00256 -0.00255 1.15126 D7 0.54681 -0.00012 0.00000 -0.01463 -0.01463 0.53218 D8 -2.57339 -0.00004 0.00000 -0.01879 -0.01879 -2.59218 D9 -2.86862 -0.00010 0.00000 -0.01647 -0.01647 -2.88509 D10 0.29436 -0.00002 0.00000 -0.02063 -0.02063 0.27373 D11 -1.18045 -0.00027 0.00000 -0.01867 -0.01867 -1.19912 D12 1.98254 -0.00019 0.00000 -0.02283 -0.02283 1.95971 D13 -0.90036 0.00011 0.00000 0.00369 0.00371 -0.89666 D14 -3.03918 0.00005 0.00000 0.00409 0.00409 -3.03509 D15 1.19355 -0.00003 0.00000 0.00464 0.00462 1.19816 D16 -3.04604 -0.00010 0.00000 0.00035 0.00034 -3.04570 D17 -0.04053 0.00001 0.00000 0.00075 0.00075 -0.03978 D18 0.46223 -0.00014 0.00000 0.00603 0.00601 0.46824 D19 -2.81545 -0.00003 0.00000 0.00643 0.00642 -2.80903 D20 -0.39288 0.00009 0.00000 -0.02291 -0.02291 -0.41579 D21 2.74950 -0.00002 0.00000 -0.03046 -0.03046 2.71904 D22 3.10336 0.00004 0.00000 -0.01754 -0.01755 3.08581 D23 -0.03744 -0.00007 0.00000 -0.02510 -0.02511 -0.06254 D24 0.00068 0.00007 0.00000 0.00665 0.00665 0.00733 D25 -3.00633 -0.00004 0.00000 0.00627 0.00626 -3.00007 D26 2.98622 0.00013 0.00000 0.00519 0.00519 2.99141 D27 -0.02079 0.00003 0.00000 0.00481 0.00480 -0.01599 D28 -0.09462 0.00003 0.00000 0.02598 0.02599 -0.06863 D29 3.02475 -0.00004 0.00000 0.03032 0.03032 3.05507 D30 3.04616 0.00014 0.00000 0.03370 0.03370 3.07986 D31 -0.11765 0.00007 0.00000 0.03803 0.03803 -0.07962 D32 -3.14083 0.00009 0.00000 0.00647 0.00647 -3.13436 D33 -0.01255 0.00006 0.00000 0.00654 0.00654 -0.00601 D34 0.00162 -0.00003 0.00000 -0.00171 -0.00171 -0.00009 D35 3.12990 -0.00005 0.00000 -0.00164 -0.00164 3.12826 D36 3.10659 -0.00003 0.00000 0.00483 0.00483 3.11141 D37 -0.03136 -0.00004 0.00000 0.00431 0.00431 -0.02705 D38 -0.01166 0.00005 0.00000 0.00028 0.00028 -0.01138 D39 3.13357 0.00005 0.00000 -0.00023 -0.00023 3.13334 D40 1.86144 -0.00025 0.00000 -0.00713 -0.00713 1.85431 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.075081 0.001800 NO RMS Displacement 0.021964 0.001200 NO Predicted change in Energy=-9.136235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684402 -1.548994 0.011289 2 6 0 0.184356 0.799255 1.162465 3 6 0 0.084602 -1.621416 1.164994 4 1 0 0.461967 -2.571609 1.529533 5 6 0 0.528656 -0.412457 1.744684 6 1 0 1.241912 -0.445890 2.570845 7 1 0 0.599104 1.729786 1.554780 8 1 0 -0.879058 -2.435353 -0.595298 9 6 0 -1.051848 0.914146 0.360876 10 6 0 -1.550812 -0.361095 -0.221372 11 8 0 0.683282 -0.820351 -1.160843 12 8 0 2.775783 0.473199 -0.275181 13 16 0 1.426370 0.376327 -0.736927 14 6 0 -1.668084 2.093353 0.190335 15 6 0 -2.702936 -0.477730 -0.895402 16 1 0 -2.574923 2.217556 -0.381612 17 1 0 -3.380048 0.347361 -1.067672 18 1 0 -1.313743 3.016931 0.621977 19 1 0 -3.052660 -1.407742 -1.320799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755761 0.000000 3 C 1.388398 2.422726 0.000000 4 H 2.159854 3.402136 1.085432 0.000000 5 C 2.401642 1.387720 1.412375 2.170869 0.000000 6 H 3.388046 2.156929 2.167405 2.492253 1.091968 7 H 3.844497 1.091704 3.412799 4.303655 2.151798 8 H 1.091544 3.831874 2.165586 2.516311 3.398423 9 C 2.514814 1.477817 2.892610 3.975913 2.484510 10 C 1.488591 2.504441 2.486966 3.464582 2.862202 11 O 1.943032 2.875728 2.531727 3.217765 2.938091 12 O 4.017986 2.981381 3.701888 4.228664 3.148623 13 S 2.953312 2.308497 3.067348 3.841516 2.754354 14 C 3.777087 2.459931 4.221537 5.300231 3.677058 15 C 2.458491 3.768549 3.650153 4.503472 4.173428 16 H 4.232652 3.465455 4.919631 5.984254 4.590241 17 H 3.467972 4.228794 4.567787 5.479685 4.874899 18 H 4.649375 2.730296 4.874884 5.933682 4.051618 19 H 2.720855 4.638502 4.008395 4.672428 4.818049 6 7 8 9 10 6 H 0.000000 7 H 2.485790 0.000000 8 H 4.298946 4.914894 0.000000 9 C 3.463378 2.194611 3.487587 0.000000 10 C 3.950060 3.485490 2.212152 1.488025 0.000000 11 O 3.791805 3.726245 2.317106 2.887003 2.466718 12 O 3.361153 3.108971 4.681881 3.905094 4.406628 13 S 3.413418 2.787139 3.638764 2.763328 3.110177 14 C 4.536811 2.670961 4.663577 1.341403 2.491500 15 C 5.251448 4.666904 2.692374 2.498329 1.339892 16 H 5.511731 3.749931 4.956933 2.137739 2.779195 17 H 5.935534 4.962057 3.771152 2.789716 2.136408 18 H 4.724466 2.487137 5.603401 2.135057 3.489770 19 H 5.874810 5.607889 2.511350 3.496062 2.135359 11 12 13 14 15 11 O 0.000000 12 O 2.614618 0.000000 13 S 1.471028 1.429514 0.000000 14 C 3.980487 4.752847 3.658365 0.000000 15 C 3.413843 5.595114 4.219680 2.976611 0.000000 16 H 4.522387 5.628869 4.418905 1.079309 2.746805 17 H 4.228816 6.207909 4.817871 2.749889 1.081172 18 H 4.678813 4.898948 4.040746 1.079290 4.055237 19 H 3.785218 6.213051 4.856492 4.056876 1.080829 16 17 18 19 16 H 0.000000 17 H 2.148612 0.000000 18 H 1.799101 3.775067 0.000000 19 H 3.775327 1.803231 5.135751 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674799 -1.554074 0.065330 2 6 0 0.201886 0.833715 1.125571 3 6 0 0.124429 -1.586624 1.200153 4 1 0 0.519796 -2.522668 1.581819 5 6 0 0.572230 -0.357712 1.733120 6 1 0 1.306900 -0.361233 2.540983 7 1 0 0.618097 1.778661 1.480058 8 1 0 -0.876950 -2.459210 -0.510284 9 6 0 -1.055644 0.914965 0.353588 10 6 0 -1.557794 -0.380736 -0.178599 11 8 0 0.655362 -0.848142 -1.162557 12 8 0 2.758130 0.488050 -0.369344 13 16 0 1.398166 0.366508 -0.792707 14 6 0 -1.686872 2.083517 0.165444 15 6 0 -2.725854 -0.526510 -0.818674 16 1 0 -2.609307 2.183489 -0.385943 17 1 0 -3.414733 0.287524 -0.996795 18 1 0 -1.329965 3.022141 0.561006 19 1 0 -3.077925 -1.471347 -1.207931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5579453 0.9415409 0.8592350 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 347.7390060544 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.014419 -0.000203 -0.005180 Ang= 1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644275159766E-02 A.U. after 15 cycles NFock= 14 Conv=0.16D-08 -V/T= 1.0002 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 -0.000284218 -0.000074974 0.000198021 2 6 0.000018031 -0.000109870 -0.000124345 3 6 0.000161104 0.000025671 -0.000073487 4 1 0.000004411 0.000000353 -0.000002493 5 6 -0.000053465 -0.000036623 0.000011163 6 1 -0.000007290 -0.000006029 0.000007679 7 1 -0.000040687 -0.000043377 0.000003001 8 1 -0.000018907 -0.000001615 0.000001610 9 6 0.000038095 -0.000011671 0.000010284 10 6 0.000024403 0.000023125 -0.000028793 11 8 0.000059471 -0.000009320 0.000047917 12 8 0.000040965 -0.000008168 -0.000014839 13 16 0.000027335 0.000243209 0.000008175 14 6 0.000015017 -0.000007761 -0.000052537 15 6 0.000000183 0.000021921 0.000012450 16 1 0.000005498 -0.000003349 -0.000001150 17 1 0.000007130 0.000000178 -0.000002613 18 1 0.000002268 -0.000000722 -0.000001939 19 1 0.000000656 -0.000000978 0.000001899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284218 RMS 0.000068722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223788 RMS 0.000066476 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05770 0.00216 0.00580 0.00996 0.01121 Eigenvalues --- 0.01663 0.01748 0.01922 0.01950 0.02021 Eigenvalues --- 0.02443 0.02854 0.04109 0.04413 0.04534 Eigenvalues --- 0.04867 0.07183 0.07735 0.08466 0.08530 Eigenvalues --- 0.08640 0.10171 0.10503 0.10701 0.10810 Eigenvalues --- 0.10956 0.13734 0.14114 0.14873 0.15710 Eigenvalues --- 0.18018 0.18594 0.26019 0.26171 0.26855 Eigenvalues --- 0.26930 0.27142 0.27816 0.27949 0.28079 Eigenvalues --- 0.28215 0.36955 0.37940 0.39067 0.45808 Eigenvalues --- 0.49791 0.57207 0.59162 0.72063 0.75543 Eigenvalues --- 0.77071 Eigenvectors required to have negative eigenvalues: R4 D18 D20 D19 R14 1 0.77228 -0.21108 0.20217 -0.17527 -0.17426 D4 D7 D21 D3 R9 1 0.16645 -0.15859 0.15785 0.13990 0.13736 RFO step: Lambda0=2.769946826D-08 Lambda=-4.34381028D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00430200 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62369 -0.00004 0.00000 0.00022 0.00022 2.62391 R2 2.06272 0.00000 0.00000 -0.00002 -0.00002 2.06270 R3 2.81303 -0.00006 0.00000 -0.00011 -0.00011 2.81292 R4 3.67180 0.00015 0.00000 0.00122 0.00122 3.67302 R5 2.62241 -0.00004 0.00000 0.00051 0.00051 2.62293 R6 2.06302 -0.00005 0.00000 0.00001 0.00001 2.06303 R7 2.79267 -0.00005 0.00000 0.00003 0.00003 2.79270 R8 2.05117 0.00000 0.00000 0.00001 0.00001 2.05118 R9 2.66900 -0.00014 0.00000 -0.00052 -0.00052 2.66848 R10 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R11 2.81196 -0.00011 0.00000 -0.00010 -0.00010 2.81186 R12 2.53488 -0.00001 0.00000 -0.00002 -0.00002 2.53487 R13 2.53203 -0.00001 0.00000 -0.00004 -0.00004 2.53199 R14 2.77984 0.00022 0.00000 0.00080 0.00080 2.78064 R15 2.70139 0.00003 0.00000 0.00029 0.00029 2.70168 R16 2.03960 0.00000 0.00000 -0.00002 -0.00002 2.03958 R17 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R18 2.04312 0.00000 0.00000 0.00001 0.00001 2.04312 R19 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.11553 -0.00008 0.00000 0.00002 0.00002 2.11555 A2 2.08734 0.00014 0.00000 0.00034 0.00034 2.08768 A3 1.70214 -0.00004 0.00000 -0.00191 -0.00191 1.70023 A4 2.04580 -0.00004 0.00000 -0.00011 -0.00011 2.04570 A5 1.66574 0.00014 0.00000 0.00129 0.00129 1.66703 A6 1.58695 -0.00018 0.00000 -0.00023 -0.00023 1.58671 A7 2.09351 -0.00005 0.00000 -0.00080 -0.00080 2.09270 A8 2.09786 0.00011 0.00000 0.00043 0.00043 2.09829 A9 2.03359 -0.00006 0.00000 -0.00052 -0.00052 2.03307 A10 2.11449 0.00003 0.00000 -0.00001 -0.00001 2.11448 A11 2.06071 -0.00005 0.00000 -0.00017 -0.00018 2.06053 A12 2.09691 0.00001 0.00000 0.00034 0.00034 2.09725 A13 2.09117 -0.00006 0.00000 -0.00019 -0.00019 2.09098 A14 2.10159 0.00003 0.00000 -0.00014 -0.00014 2.10144 A15 2.08252 0.00003 0.00000 0.00028 0.00028 2.08280 A16 2.01099 -0.00003 0.00000 -0.00027 -0.00027 2.01072 A17 2.11951 0.00004 0.00000 0.00040 0.00040 2.11991 A18 2.15266 -0.00001 0.00000 -0.00012 -0.00012 2.15254 A19 2.01259 -0.00008 0.00000 -0.00022 -0.00022 2.01237 A20 2.10555 0.00007 0.00000 0.00022 0.00022 2.10577 A21 2.16490 0.00001 0.00000 0.00000 0.00000 2.16490 A22 2.07921 0.00015 0.00000 0.00185 0.00185 2.08106 A23 2.24600 -0.00004 0.00000 -0.00107 -0.00107 2.24493 A24 2.15858 0.00000 0.00000 -0.00005 -0.00005 2.15853 A25 2.15386 0.00000 0.00000 0.00005 0.00005 2.15391 A26 1.97067 0.00000 0.00000 0.00001 0.00001 1.97068 A27 2.15584 0.00000 0.00000 -0.00007 -0.00007 2.15577 A28 2.15450 0.00000 0.00000 0.00003 0.00003 2.15453 A29 1.97284 0.00000 0.00000 0.00003 0.00003 1.97287 D1 -0.06731 -0.00002 0.00000 -0.00059 -0.00059 -0.06791 D2 2.91510 -0.00002 0.00000 0.00052 0.00052 2.91562 D3 2.78733 0.00007 0.00000 0.00042 0.00042 2.78774 D4 -0.51344 0.00007 0.00000 0.00153 0.00153 -0.51192 D5 -1.83116 -0.00014 0.00000 -0.00091 -0.00091 -1.83207 D6 1.15126 -0.00014 0.00000 0.00020 0.00020 1.15146 D7 0.53218 -0.00002 0.00000 0.00237 0.00237 0.53455 D8 -2.59218 -0.00005 0.00000 0.00227 0.00227 -2.58992 D9 -2.88509 0.00005 0.00000 0.00336 0.00336 -2.88173 D10 0.27373 0.00002 0.00000 0.00325 0.00325 0.27698 D11 -1.19912 0.00012 0.00000 0.00468 0.00468 -1.19443 D12 1.95971 0.00009 0.00000 0.00458 0.00458 1.96428 D13 -0.89666 -0.00011 0.00000 -0.00187 -0.00187 -0.89852 D14 -3.03509 -0.00006 0.00000 -0.00179 -0.00179 -3.03688 D15 1.19816 0.00000 0.00000 -0.00174 -0.00174 1.19642 D16 -3.04570 0.00003 0.00000 -0.00146 -0.00146 -3.04717 D17 -0.03978 -0.00002 0.00000 -0.00189 -0.00189 -0.04167 D18 0.46824 0.00003 0.00000 0.00137 0.00137 0.46961 D19 -2.80903 -0.00002 0.00000 0.00095 0.00095 -2.80808 D20 -0.41579 0.00001 0.00000 0.00252 0.00252 -0.41327 D21 2.71904 0.00003 0.00000 0.00426 0.00426 2.72330 D22 3.08581 0.00001 0.00000 0.00534 0.00534 3.09115 D23 -0.06254 0.00003 0.00000 0.00707 0.00707 -0.05547 D24 0.00733 -0.00008 0.00000 -0.00338 -0.00338 0.00396 D25 -3.00007 -0.00003 0.00000 -0.00292 -0.00292 -3.00299 D26 2.99141 -0.00008 0.00000 -0.00231 -0.00231 2.98910 D27 -0.01599 -0.00003 0.00000 -0.00185 -0.00185 -0.01785 D28 -0.06863 -0.00001 0.00000 -0.00408 -0.00408 -0.07271 D29 3.05507 0.00002 0.00000 -0.00397 -0.00396 3.05110 D30 3.07986 -0.00003 0.00000 -0.00585 -0.00585 3.07401 D31 -0.07962 0.00000 0.00000 -0.00574 -0.00574 -0.08536 D32 -3.13436 -0.00001 0.00000 -0.00121 -0.00121 -3.13557 D33 -0.00601 -0.00001 0.00000 -0.00129 -0.00129 -0.00731 D34 -0.00009 0.00001 0.00000 0.00067 0.00067 0.00058 D35 3.12826 0.00001 0.00000 0.00058 0.00058 3.12884 D36 3.11141 0.00002 0.00000 0.00007 0.00007 3.11148 D37 -0.02705 0.00002 0.00000 0.00008 0.00008 -0.02697 D38 -0.01138 -0.00001 0.00000 -0.00005 -0.00005 -0.01143 D39 3.13334 -0.00002 0.00000 -0.00004 -0.00004 3.13330 D40 1.85431 0.00005 0.00000 0.00173 0.00173 1.85605 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.012962 0.001800 NO RMS Displacement 0.004302 0.001200 NO Predicted change in Energy=-2.158055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684571 -1.549517 0.010364 2 6 0 0.184031 0.797448 1.162976 3 6 0 0.085475 -1.623135 1.163436 4 1 0 0.463835 -2.573615 1.526212 5 6 0 0.527744 -0.414790 1.745097 6 1 0 1.239568 -0.448407 2.572479 7 1 0 0.596857 1.727534 1.558376 8 1 0 -0.878610 -2.434969 -0.597727 9 6 0 -1.051298 0.913421 0.360168 10 6 0 -1.551763 -0.361907 -0.220468 11 8 0 0.684013 -0.816214 -1.158883 12 8 0 2.775334 0.479261 -0.273700 13 16 0 1.425437 0.381804 -0.734377 14 6 0 -1.664531 2.093575 0.185471 15 6 0 -2.705562 -0.478668 -0.891562 16 1 0 -2.570024 2.218312 -0.388472 17 1 0 -3.383045 0.346444 -1.062282 18 1 0 -1.308964 3.017457 0.615436 19 1 0 -3.056408 -1.408756 -1.315873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755218 0.000000 3 C 1.388512 2.422588 0.000000 4 H 2.159956 3.402101 1.085438 0.000000 5 C 2.401377 1.387992 1.412101 2.170834 0.000000 6 H 3.388095 2.157084 2.167329 2.492578 1.091964 7 H 3.844147 1.091708 3.412400 4.303326 2.151556 8 H 1.091536 3.831161 2.165694 2.516446 3.398203 9 C 2.514541 1.477832 2.893374 3.976771 2.485065 10 C 1.488531 2.504196 2.487255 3.464849 2.861921 11 O 1.943680 2.871396 2.530324 3.216624 2.935756 12 O 4.020892 2.979955 3.704156 4.231165 3.150639 13 S 2.955803 2.305167 3.068709 3.843103 2.754670 14 C 3.776652 2.460212 4.222898 5.301904 3.678368 15 C 2.458575 3.768201 3.650029 4.503278 4.172567 16 H 4.232084 3.465640 4.921057 5.986057 4.591460 17 H 3.467996 4.228381 4.567679 5.479556 4.873923 18 H 4.649003 2.730801 4.876459 5.935690 4.053387 19 H 2.721089 4.638154 4.008037 4.671879 4.817017 6 7 8 9 10 6 H 0.000000 7 H 2.485197 0.000000 8 H 4.299222 4.914490 0.000000 9 C 3.463663 2.194287 3.486990 0.000000 10 C 3.949628 3.485199 2.212023 1.487973 0.000000 11 O 3.790381 3.723137 2.318847 2.882786 2.466923 12 O 3.364503 3.108127 4.684979 3.902998 4.408420 13 S 3.414542 2.784646 3.641636 2.759504 3.111419 14 C 4.537981 2.670717 4.662486 1.341393 2.491363 15 C 5.250195 4.666422 2.692806 2.498265 1.339870 16 H 5.512858 3.749695 4.955571 2.137692 2.778958 17 H 5.933955 4.961338 3.771506 2.789600 2.136353 18 H 4.726230 2.487004 5.602313 2.135069 3.489668 19 H 5.873411 5.607492 2.512299 3.496010 2.135360 11 12 13 14 15 11 O 0.000000 12 O 2.614465 0.000000 13 S 1.471449 1.429665 0.000000 14 C 3.973639 4.746498 3.650230 0.000000 15 C 3.416813 5.598178 4.222590 2.976605 0.000000 16 H 4.515599 5.622306 4.410909 1.079299 2.746847 17 H 4.231083 6.210083 4.819779 2.750026 1.081175 18 H 4.670888 4.890244 4.030584 1.079285 4.055172 19 H 3.790316 6.217712 4.861191 4.056806 1.080831 16 17 18 19 16 H 0.000000 17 H 2.149165 0.000000 18 H 1.799093 3.775031 0.000000 19 H 3.775217 1.803255 5.135647 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679942 -1.554090 0.052877 2 6 0 0.205236 0.821648 1.131560 3 6 0 0.120983 -1.598857 1.186227 4 1 0 0.514468 -2.539310 1.558909 5 6 0 0.571474 -0.375977 1.729964 6 1 0 1.305283 -0.388050 2.538521 7 1 0 0.622970 1.762185 1.495861 8 1 0 -0.884902 -2.453403 -0.530799 9 6 0 -1.051712 0.913801 0.359824 10 6 0 -1.559957 -0.376333 -0.179904 11 8 0 0.652650 -0.838774 -1.167948 12 8 0 2.759156 0.486495 -0.366871 13 16 0 1.398058 0.372001 -0.789063 14 6 0 -1.676322 2.086658 0.176504 15 6 0 -2.730524 -0.513599 -0.817228 16 1 0 -2.597509 2.194236 -0.375518 17 1 0 -3.417164 0.304047 -0.987288 18 1 0 -1.314868 3.021429 0.577015 19 1 0 -3.087072 -1.454428 -1.212082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586296 0.9422218 0.8590330 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 347.7617666735 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004000 -0.000250 0.001288 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644064420101E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0002 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 -0.000013179 0.000002184 0.000017246 2 6 -0.000024920 0.000035533 0.000004583 3 6 0.000007543 0.000009420 0.000012048 4 1 0.000001689 0.000000372 0.000001512 5 6 0.000020528 -0.000036173 -0.000012697 6 1 0.000002381 -0.000001295 -0.000002131 7 1 0.000003216 0.000002672 0.000000515 8 1 0.000004354 0.000002347 -0.000005719 9 6 0.000000258 -0.000003439 -0.000012214 10 6 0.000006257 0.000005100 -0.000007445 11 8 -0.000006299 -0.000017863 -0.000035824 12 8 0.000010919 0.000002104 -0.000000733 13 16 -0.000010300 -0.000000735 0.000039857 14 6 -0.000000753 0.000000100 0.000000347 15 6 -0.000002132 -0.000001195 0.000002451 16 1 0.000000717 0.000000773 -0.000001250 17 1 -0.000000697 -0.000000158 0.000000369 18 1 0.000000032 0.000000063 -0.000000033 19 1 0.000000388 0.000000189 -0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039857 RMS 0.000012150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085272 RMS 0.000011701 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05949 0.00149 0.00564 0.01027 0.01136 Eigenvalues --- 0.01665 0.01758 0.01917 0.01943 0.02031 Eigenvalues --- 0.02484 0.02858 0.04116 0.04413 0.04544 Eigenvalues --- 0.04907 0.07087 0.07739 0.08477 0.08530 Eigenvalues --- 0.08638 0.10170 0.10502 0.10701 0.10810 Eigenvalues --- 0.10954 0.13779 0.14128 0.14873 0.15708 Eigenvalues --- 0.18022 0.18802 0.26018 0.26186 0.26855 Eigenvalues --- 0.26931 0.27156 0.27870 0.27950 0.28085 Eigenvalues --- 0.28275 0.36961 0.37942 0.39084 0.45835 Eigenvalues --- 0.49895 0.57343 0.59231 0.72446 0.75547 Eigenvalues --- 0.77093 Eigenvectors required to have negative eigenvalues: R4 D18 D20 R14 D19 1 0.77957 -0.20544 0.19371 -0.17358 -0.17089 D4 D7 D21 D3 R9 1 0.16634 -0.16148 0.14862 0.13973 0.13663 RFO step: Lambda0=1.170783914D-09 Lambda=-9.93701623D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105715 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62391 0.00001 0.00000 0.00003 0.00003 2.62394 R2 2.06270 0.00000 0.00000 0.00000 0.00000 2.06271 R3 2.81292 0.00001 0.00000 0.00000 0.00000 2.81292 R4 3.67302 -0.00001 0.00000 -0.00003 -0.00003 3.67299 R5 2.62293 0.00003 0.00000 0.00010 0.00010 2.62302 R6 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R7 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R8 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R9 2.66848 -0.00001 0.00000 -0.00008 -0.00008 2.66841 R10 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R11 2.81186 0.00000 0.00000 -0.00002 -0.00002 2.81184 R12 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R13 2.53199 0.00000 0.00000 -0.00001 -0.00001 2.53198 R14 2.78064 0.00001 0.00000 0.00012 0.00012 2.78076 R15 2.70168 0.00001 0.00000 0.00006 0.00006 2.70173 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04313 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.11555 0.00001 0.00000 0.00007 0.00007 2.11563 A2 2.08768 0.00001 0.00000 -0.00005 -0.00005 2.08763 A3 1.70023 -0.00002 0.00000 0.00002 0.00002 1.70025 A4 2.04570 -0.00001 0.00000 0.00000 0.00000 2.04569 A5 1.66703 0.00001 0.00000 -0.00024 -0.00024 1.66679 A6 1.58671 0.00001 0.00000 0.00015 0.00015 1.58686 A7 2.09270 0.00000 0.00000 -0.00007 -0.00007 2.09263 A8 2.09829 0.00000 0.00000 0.00013 0.00013 2.09842 A9 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 A10 2.11448 0.00001 0.00000 0.00002 0.00002 2.11450 A11 2.06053 -0.00001 0.00000 -0.00005 -0.00005 2.06048 A12 2.09725 0.00000 0.00000 0.00003 0.00003 2.09728 A13 2.09098 0.00001 0.00000 0.00006 0.00006 2.09104 A14 2.10144 0.00000 0.00000 -0.00005 -0.00005 2.10139 A15 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A16 2.01072 0.00000 0.00000 -0.00002 -0.00002 2.01069 A17 2.11991 0.00000 0.00000 0.00003 0.00003 2.11994 A18 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A19 2.01237 0.00001 0.00000 -0.00001 -0.00001 2.01236 A20 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A21 2.16490 0.00000 0.00000 0.00001 0.00001 2.16492 A22 2.08106 -0.00009 0.00000 -0.00045 -0.00045 2.08061 A23 2.24493 0.00000 0.00000 -0.00016 -0.00016 2.24477 A24 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15577 0.00000 0.00000 0.00000 0.00000 2.15577 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15454 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.06791 0.00000 0.00000 -0.00019 -0.00019 -0.06810 D2 2.91562 -0.00001 0.00000 -0.00016 -0.00016 2.91546 D3 2.78774 0.00001 0.00000 -0.00012 -0.00012 2.78763 D4 -0.51192 0.00000 0.00000 -0.00009 -0.00009 -0.51200 D5 -1.83207 0.00000 0.00000 0.00006 0.00006 -1.83201 D6 1.15146 0.00000 0.00000 0.00009 0.00009 1.15155 D7 0.53455 -0.00001 0.00000 0.00078 0.00078 0.53534 D8 -2.58992 -0.00001 0.00000 0.00109 0.00109 -2.58882 D9 -2.88173 0.00000 0.00000 0.00087 0.00087 -2.88087 D10 0.27698 0.00001 0.00000 0.00117 0.00117 0.27816 D11 -1.19443 0.00002 0.00000 0.00068 0.00068 -1.19376 D12 1.96428 0.00002 0.00000 0.00098 0.00098 1.96527 D13 -0.89852 0.00001 0.00000 0.00093 0.00093 -0.89759 D14 -3.03688 0.00001 0.00000 0.00091 0.00091 -3.03597 D15 1.19642 0.00002 0.00000 0.00091 0.00091 1.19733 D16 -3.04717 0.00000 0.00000 -0.00022 -0.00022 -3.04739 D17 -0.04167 0.00000 0.00000 -0.00015 -0.00015 -0.04182 D18 0.46961 -0.00001 0.00000 -0.00039 -0.00039 0.46922 D19 -2.80808 -0.00001 0.00000 -0.00032 -0.00032 -2.80840 D20 -0.41327 0.00001 0.00000 0.00107 0.00107 -0.41220 D21 2.72330 0.00001 0.00000 0.00124 0.00124 2.72454 D22 3.09115 0.00000 0.00000 0.00092 0.00092 3.09207 D23 -0.05547 0.00000 0.00000 0.00110 0.00110 -0.05437 D24 0.00396 0.00001 0.00000 -0.00009 -0.00009 0.00386 D25 -3.00299 0.00000 0.00000 -0.00016 -0.00016 -3.00315 D26 2.98910 0.00001 0.00000 -0.00006 -0.00006 2.98904 D27 -0.01785 0.00000 0.00000 -0.00013 -0.00013 -0.01798 D28 -0.07271 0.00001 0.00000 -0.00119 -0.00119 -0.07390 D29 3.05110 0.00001 0.00000 -0.00151 -0.00151 3.04959 D30 3.07401 0.00000 0.00000 -0.00137 -0.00137 3.07264 D31 -0.08536 0.00000 0.00000 -0.00169 -0.00169 -0.08705 D32 -3.13557 0.00000 0.00000 -0.00026 -0.00026 -3.13583 D33 -0.00731 0.00000 0.00000 -0.00021 -0.00021 -0.00751 D34 0.00058 0.00000 0.00000 -0.00007 -0.00007 0.00051 D35 3.12884 0.00000 0.00000 -0.00002 -0.00002 3.12883 D36 3.11148 0.00000 0.00000 -0.00025 -0.00025 3.11123 D37 -0.02697 0.00000 0.00000 -0.00028 -0.00028 -0.02725 D38 -0.01143 0.00000 0.00000 0.00008 0.00008 -0.01135 D39 3.13330 0.00000 0.00000 0.00006 0.00006 3.13336 D40 1.85605 0.00001 0.00000 -0.00069 -0.00069 1.85536 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003406 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-4.909955D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684290 -1.549332 0.009771 2 6 0 0.183692 0.797460 1.163200 3 6 0 0.085814 -1.623198 1.162810 4 1 0 0.464453 -2.573707 1.525219 5 6 0 0.527693 -0.414960 1.744892 6 1 0 1.239435 -0.448653 2.572349 7 1 0 0.596136 1.727478 1.559174 8 1 0 -0.878002 -2.434520 -0.598812 9 6 0 -1.051326 0.913493 0.359924 10 6 0 -1.551903 -0.361905 -0.220433 11 8 0 0.684054 -0.815307 -1.159273 12 8 0 2.775526 0.478434 -0.271953 13 16 0 1.425735 0.382100 -0.733270 14 6 0 -1.664097 2.093769 0.184426 15 6 0 -2.706289 -0.478971 -0.890458 16 1 0 -2.569226 2.218562 -0.390078 17 1 0 -3.384186 0.345947 -1.060480 18 1 0 -1.308466 3.017717 0.614196 19 1 0 -3.057237 -1.409129 -1.314533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755218 0.000000 3 C 1.388530 2.422636 0.000000 4 H 2.159986 3.402154 1.085438 0.000000 5 C 2.401322 1.388043 1.412061 2.170817 0.000000 6 H 3.388070 2.157102 2.167302 2.492575 1.091969 7 H 3.844168 1.091714 3.412413 4.303335 2.151562 8 H 1.091538 3.831132 2.165755 2.516558 3.398169 9 C 2.514524 1.477831 2.893529 3.976941 2.485201 10 C 1.488533 2.504169 2.487235 3.464833 2.861825 11 O 1.943662 2.871457 2.530346 3.216628 2.935797 12 O 4.020141 2.979773 3.702696 4.229237 3.149376 13 S 2.955460 2.304733 3.067854 3.842087 2.753738 14 C 3.776600 2.460232 4.223182 5.302243 3.678684 15 C 2.458569 3.768127 3.649794 4.503001 4.172266 16 H 4.232008 3.465655 4.921363 5.986436 4.591780 17 H 3.467990 4.228283 4.567433 5.479255 4.873591 18 H 4.648964 2.730840 4.876791 5.936096 4.053792 19 H 2.721086 4.638083 4.007720 4.671480 4.816656 6 7 8 9 10 6 H 0.000000 7 H 2.485136 0.000000 8 H 4.299240 4.914491 0.000000 9 C 3.463791 2.194289 3.486891 0.000000 10 C 3.949522 3.485197 2.212023 1.487962 0.000000 11 O 3.790499 3.723365 2.318617 2.882404 2.467083 12 O 3.362903 3.108517 4.684058 3.902992 4.408568 13 S 3.413499 2.784525 3.641240 2.759218 3.111732 14 C 4.538345 2.670721 4.662275 1.341394 2.491351 15 C 5.249827 4.666383 2.692928 2.498262 1.339867 16 H 5.513248 3.749702 4.955298 2.137693 2.778945 17 H 5.933523 4.961268 3.771616 2.789605 2.136350 18 H 4.726720 2.487008 5.602105 2.135073 3.489658 19 H 5.872967 5.607462 2.512518 3.496006 2.135360 11 12 13 14 15 11 O 0.000000 12 O 2.614452 0.000000 13 S 1.471514 1.429696 0.000000 14 C 3.972664 4.746350 3.649526 0.000000 15 C 3.417573 5.599060 4.223715 2.976664 0.000000 16 H 4.514405 5.622133 4.410225 1.079300 2.746971 17 H 4.231884 6.211391 4.821173 2.750160 1.081176 18 H 4.669840 4.890012 4.029640 1.079285 4.055209 19 H 3.791304 6.218600 4.862448 4.056848 1.080832 16 17 18 19 16 H 0.000000 17 H 2.149485 0.000000 18 H 1.799092 3.775117 0.000000 19 H 3.775303 1.803255 5.135676 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679711 -1.553980 0.052234 2 6 0 0.205253 0.821554 1.131538 3 6 0 0.121689 -1.599044 1.185257 4 1 0 0.515587 -2.539547 1.557379 5 6 0 0.571996 -0.376286 1.729319 6 1 0 1.306022 -0.388467 2.537683 7 1 0 0.622749 1.762020 1.496315 8 1 0 -0.884568 -2.453013 -0.531915 9 6 0 -1.051682 0.913787 0.359791 10 6 0 -1.560221 -0.376390 -0.179526 11 8 0 0.652189 -0.837875 -1.168854 12 8 0 2.759201 0.485683 -0.366323 13 16 0 1.398029 0.372310 -0.788685 14 6 0 -1.675927 2.086756 0.175940 15 6 0 -2.731579 -0.513919 -0.815334 16 1 0 -2.596970 2.194400 -0.376310 17 1 0 -3.418679 0.303549 -0.984391 18 1 0 -1.314274 3.021573 0.576164 19 1 0 -3.088360 -1.454798 -1.209861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592091 0.9422762 0.8589455 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 347.7681135230 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000094 0.000006 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644063968684E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0002 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 0.000008166 0.000007138 -0.000037137 2 6 0.000001756 0.000008739 -0.000004278 3 6 0.000006355 0.000008931 0.000018393 4 1 0.000000120 -0.000000307 0.000000654 5 6 -0.000004395 -0.000030519 0.000020860 6 1 0.000000634 -0.000000404 0.000000387 7 1 0.000003198 0.000003451 -0.000002530 8 1 -0.000003178 -0.000003002 0.000004782 9 6 -0.000006470 0.000000666 -0.000001546 10 6 -0.000003362 -0.000001259 0.000002795 11 8 -0.000023310 -0.000022990 0.000020744 12 8 0.000005327 0.000000797 0.000001434 13 16 0.000013370 0.000028620 -0.000022859 14 6 -0.000000116 -0.000001245 0.000002788 15 6 0.000002314 0.000001133 -0.000004250 16 1 -0.000000383 -0.000000029 -0.000000121 17 1 0.000000003 -0.000000088 -0.000000222 18 1 0.000000006 0.000000302 0.000000052 19 1 -0.000000036 0.000000065 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037137 RMS 0.000010813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076562 RMS 0.000011101 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06031 -0.00006 0.00630 0.01030 0.01140 Eigenvalues --- 0.01670 0.01772 0.01916 0.01944 0.02037 Eigenvalues --- 0.02514 0.02861 0.04098 0.04413 0.04541 Eigenvalues --- 0.04898 0.07123 0.07743 0.08469 0.08530 Eigenvalues --- 0.08632 0.10172 0.10502 0.10700 0.10810 Eigenvalues --- 0.10954 0.13811 0.14133 0.14874 0.15736 Eigenvalues --- 0.18043 0.18910 0.26018 0.26196 0.26855 Eigenvalues --- 0.26932 0.27163 0.27903 0.27952 0.28091 Eigenvalues --- 0.28345 0.36962 0.37946 0.39094 0.45849 Eigenvalues --- 0.49921 0.57365 0.59266 0.72665 0.75550 Eigenvalues --- 0.77110 Eigenvectors required to have negative eigenvalues: R4 D18 D20 R14 D7 1 0.78470 -0.19749 0.18065 -0.17598 -0.16803 D4 D19 D3 R9 D21 1 0.16733 -0.16391 0.13920 0.13783 0.13488 RFO step: Lambda0=2.912101015D-09 Lambda=-5.62188583D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.030 Iteration 1 RMS(Cart)= 0.16941563 RMS(Int)= 0.14532863 Iteration 2 RMS(Cart)= 0.16853007 RMS(Int)= 0.06970244 Iteration 3 RMS(Cart)= 0.12452359 RMS(Int)= 0.01643859 Iteration 4 RMS(Cart)= 0.02238310 RMS(Int)= 0.01124402 Iteration 5 RMS(Cart)= 0.00040609 RMS(Int)= 0.01124230 Iteration 6 RMS(Cart)= 0.00000224 RMS(Int)= 0.01124230 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.01124230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00002 0.00000 0.00076 0.00828 2.63222 R2 2.06271 0.00000 0.00000 0.00376 0.00376 2.06647 R3 2.81292 0.00000 0.00000 -0.00557 -0.00745 2.80547 R4 3.67299 0.00000 0.00000 0.07816 0.07816 3.75115 R5 2.62302 0.00002 0.00000 0.01944 0.02231 2.64533 R6 2.06304 0.00000 0.00000 0.00183 0.00183 2.06487 R7 2.79270 0.00001 0.00000 0.00476 -0.00324 2.78946 R8 2.05118 0.00000 0.00000 0.00055 0.00055 2.05173 R9 2.66841 -0.00002 0.00000 -0.01536 -0.00403 2.66438 R10 2.06352 0.00000 0.00000 0.00094 0.00094 2.06446 R11 2.81184 0.00000 0.00000 -0.00466 -0.01538 2.79646 R12 2.53487 0.00000 0.00000 -0.00286 -0.00286 2.53201 R13 2.53198 0.00000 0.00000 0.00458 0.00458 2.53656 R14 2.78076 0.00003 0.00000 0.01850 0.01850 2.79925 R15 2.70173 0.00001 0.00000 0.02087 0.02087 2.72260 R16 2.03958 0.00000 0.00000 0.00066 0.00066 2.04025 R17 2.03955 0.00000 0.00000 0.00065 0.00065 2.04020 R18 2.04313 0.00000 0.00000 0.00007 0.00007 2.04320 R19 2.04248 0.00000 0.00000 0.00060 0.00060 2.04308 A1 2.11563 -0.00001 0.00000 -0.01606 -0.00852 2.10711 A2 2.08763 0.00000 0.00000 0.06017 0.03931 2.12694 A3 1.70025 0.00003 0.00000 0.00060 0.00358 1.70384 A4 2.04569 0.00001 0.00000 -0.01850 -0.01009 2.03561 A5 1.66679 -0.00001 0.00000 0.02892 0.02729 1.69408 A6 1.58686 -0.00001 0.00000 -0.12365 -0.12321 1.46365 A7 2.09263 0.00000 0.00000 -0.01104 -0.00778 2.08485 A8 2.09842 0.00000 0.00000 -0.06565 -0.10544 1.99298 A9 2.03307 0.00000 0.00000 -0.00414 0.00232 2.03539 A10 2.11450 0.00000 0.00000 0.00003 0.00383 2.11833 A11 2.06048 0.00001 0.00000 -0.01194 -0.01911 2.04138 A12 2.09728 -0.00001 0.00000 0.01433 0.01817 2.11545 A13 2.09104 -0.00001 0.00000 -0.01946 -0.03232 2.05872 A14 2.10139 0.00000 0.00000 0.00192 0.00764 2.10903 A15 2.08281 0.00000 0.00000 0.01527 0.02275 2.10556 A16 2.01069 0.00000 0.00000 -0.00850 -0.06294 1.94776 A17 2.11994 0.00000 0.00000 -0.01021 0.01283 2.13278 A18 2.15254 0.00000 0.00000 0.01812 0.04125 2.19378 A19 2.01236 0.00000 0.00000 0.00245 -0.04553 1.96682 A20 2.10577 0.00000 0.00000 -0.00080 0.01985 2.12562 A21 2.16492 0.00000 0.00000 0.00018 0.02128 2.18619 A22 2.08061 0.00008 0.00000 -0.07692 -0.07692 2.00369 A23 2.24477 0.00000 0.00000 -0.06297 -0.06297 2.18181 A24 2.15853 0.00000 0.00000 0.00126 0.00124 2.15977 A25 2.15391 0.00000 0.00000 -0.00143 -0.00145 2.15246 A26 1.97068 0.00000 0.00000 0.00030 0.00028 1.97095 A27 2.15577 0.00000 0.00000 0.00106 0.00105 2.15682 A28 2.15454 0.00000 0.00000 -0.00147 -0.00148 2.15305 A29 1.97287 0.00000 0.00000 0.00044 0.00042 1.97330 D1 -0.06810 0.00000 0.00000 -0.09752 -0.09752 -0.16562 D2 2.91546 0.00001 0.00000 -0.07885 -0.07380 2.84166 D3 2.78763 0.00000 0.00000 0.00417 0.00641 2.79403 D4 -0.51200 0.00000 0.00000 0.02284 0.03013 -0.48187 D5 -1.83201 0.00000 0.00000 -0.12846 -0.13021 -1.96222 D6 1.15155 0.00000 0.00000 -0.10979 -0.10649 1.04506 D7 0.53534 0.00000 0.00000 -0.37970 -0.37948 0.15586 D8 -2.58882 0.00001 0.00000 -0.49195 -0.49424 -3.08306 D9 -2.88087 -0.00001 0.00000 -0.28229 -0.27975 3.12257 D10 0.27816 0.00000 0.00000 -0.39454 -0.39451 -0.11636 D11 -1.19376 -0.00002 0.00000 -0.31534 -0.31153 -1.50529 D12 1.96527 -0.00002 0.00000 -0.42760 -0.42629 1.53897 D13 -0.89759 -0.00001 0.00000 0.11883 0.12727 -0.77032 D14 -3.03597 -0.00001 0.00000 0.12898 0.12910 -2.90687 D15 1.19733 -0.00001 0.00000 0.16009 0.15152 1.34885 D16 -3.04739 0.00000 0.00000 -0.02290 -0.02802 -3.07541 D17 -0.04182 0.00000 0.00000 -0.04108 -0.04161 -0.08344 D18 0.46922 0.00000 0.00000 0.22456 0.21027 0.67949 D19 -2.80840 0.00000 0.00000 0.20638 0.19667 -2.61172 D20 -0.41220 0.00000 0.00000 -0.57224 -0.56532 -0.97752 D21 2.72454 0.00000 0.00000 -0.70116 -0.69564 2.02891 D22 3.09207 0.00000 0.00000 -0.33208 -0.33288 2.75919 D23 -0.05437 0.00000 0.00000 -0.46100 -0.46319 -0.51757 D24 0.00386 0.00000 0.00000 0.04603 0.04301 0.04688 D25 -3.00315 0.00000 0.00000 0.06503 0.05775 -2.94541 D26 2.98904 0.00000 0.00000 0.06320 0.06535 3.05439 D27 -0.01798 0.00000 0.00000 0.08220 0.08009 0.06211 D28 -0.07390 -0.00001 0.00000 0.62582 0.61777 0.54387 D29 3.04959 -0.00001 0.00000 0.74236 0.73719 -2.49640 D30 3.07264 0.00000 0.00000 0.75753 0.75369 -2.45685 D31 -0.08705 0.00000 0.00000 0.87406 0.87311 0.78607 D32 -3.13583 0.00000 0.00000 0.10983 0.11480 -3.02103 D33 -0.00751 0.00000 0.00000 0.12215 0.12712 0.11961 D34 0.00051 0.00000 0.00000 -0.02986 -0.03484 -0.03433 D35 3.12883 0.00000 0.00000 -0.01755 -0.02252 3.10631 D36 3.11123 0.00000 0.00000 0.11032 0.11359 -3.05837 D37 -0.02725 0.00000 0.00000 0.10083 0.10410 0.07685 D38 -0.01135 0.00000 0.00000 -0.01218 -0.01545 -0.02680 D39 3.13336 0.00000 0.00000 -0.02167 -0.02493 3.10843 D40 1.85536 0.00000 0.00000 -0.17436 -0.17436 1.68100 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 1.772248 0.001800 NO RMS Displacement 0.462397 0.001200 NO Predicted change in Energy=-8.370460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823455 -1.507671 0.206512 2 6 0 0.310336 0.877245 0.761244 3 6 0 0.015124 -1.446949 1.317051 4 1 0 0.283949 -2.340672 1.871852 5 6 0 0.629714 -0.207065 1.586981 6 1 0 1.433103 -0.132519 2.323520 7 1 0 0.818733 1.833109 0.908948 8 1 0 -1.108152 -2.470519 -0.226700 9 6 0 -1.110349 0.938014 0.365160 10 6 0 -1.545221 -0.311980 -0.296865 11 8 0 0.521258 -1.010349 -1.166347 12 8 0 2.715021 -0.002571 -0.222685 13 16 0 1.398693 0.123735 -0.794574 14 6 0 -1.910773 1.948568 0.730373 15 6 0 -2.403802 -0.385569 -1.326024 16 1 0 -2.974707 1.967066 0.547755 17 1 0 -2.887838 0.476476 -1.763760 18 1 0 -1.556199 2.831498 1.240576 19 1 0 -2.677918 -1.314568 -1.806344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.698339 0.000000 3 C 1.392910 2.407893 0.000000 4 H 2.166470 3.404282 1.085731 0.000000 5 C 2.389344 1.399847 1.409927 2.180134 0.000000 6 H 3.385974 2.172772 2.179765 2.529921 1.092466 7 H 3.788272 1.092685 3.401635 4.316669 2.158187 8 H 1.093527 3.767714 2.166243 2.521651 3.381248 9 C 2.467560 1.476117 2.803718 3.868329 2.414927 10 C 1.484591 2.444779 2.515463 3.487806 2.879275 11 O 1.985025 2.706124 2.571780 3.325166 2.870164 12 O 3.869153 2.743119 3.427311 3.970380 2.768613 13 S 2.932848 2.042760 2.973259 3.798129 2.524393 14 C 3.660912 2.466173 3.947507 4.951501 3.440146 15 C 2.470886 3.649374 3.736786 4.612249 4.209474 16 H 4.100992 3.467679 4.602870 5.561356 4.335745 17 H 3.475700 4.094457 4.649532 5.586970 4.905901 18 H 4.520464 2.744598 4.558511 5.525939 3.759133 19 H 2.743705 4.508460 4.126208 4.832667 4.866379 6 7 8 9 10 6 H 0.000000 7 H 2.498432 0.000000 8 H 4.292767 4.850134 0.000000 9 C 3.383839 2.195053 3.459538 0.000000 10 C 3.971025 3.412282 2.203461 1.479823 0.000000 11 O 3.712307 3.532788 2.381178 2.967115 2.348202 12 O 2.853658 2.871624 4.550542 3.982929 4.272107 13 S 3.128796 2.481995 3.651973 2.881549 3.017315 14 C 4.248594 2.737777 4.592224 1.339880 2.509766 15 C 5.301419 4.505814 2.689654 2.506989 1.342290 16 H 5.195228 3.812950 4.876061 2.137316 2.819728 17 H 5.978902 4.766811 3.770228 2.811545 2.139174 18 H 4.346734 2.597510 5.519514 2.133171 3.499329 19 H 5.945882 5.432057 2.509117 3.499547 2.136986 11 12 13 14 15 11 O 0.000000 12 O 2.592048 0.000000 13 S 1.481301 1.440740 0.000000 14 C 4.274051 5.110111 4.075296 0.000000 15 C 2.995300 5.250370 3.873086 3.149609 0.000000 16 H 4.901522 6.070095 4.932174 1.079651 3.061351 17 H 3.766894 5.830646 4.408865 3.056535 1.081215 18 H 4.986872 5.330704 4.495019 1.079628 4.201831 19 H 3.276717 5.771750 4.439724 4.203748 1.081150 16 17 18 19 16 H 0.000000 17 H 2.751818 0.000000 18 H 1.799836 4.042948 0.000000 19 H 4.049566 1.803807 5.266103 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568970 -1.155296 1.056465 2 6 0 0.166098 1.247164 0.072141 3 6 0 0.240544 -0.359713 1.863888 4 1 0 0.643960 -0.731493 2.800823 5 6 0 0.647666 0.882169 1.334854 6 1 0 1.423155 1.471043 1.830158 7 1 0 0.514580 2.174827 -0.388252 8 1 0 -0.693276 -2.221080 1.267311 9 6 0 -1.242995 0.878492 -0.167564 10 6 0 -1.468031 -0.570740 0.029823 11 8 0 0.690022 -1.352757 -0.465466 12 8 0 2.687823 0.298610 -0.443469 13 16 0 1.372683 -0.103025 -0.873382 14 6 0 -2.196991 1.797395 -0.369521 15 6 0 -2.295876 -1.333077 -0.701791 16 1 0 -3.248830 1.564385 -0.440135 17 1 0 -2.907616 -0.949364 -1.506504 18 1 0 -1.991572 2.851739 -0.477960 19 1 0 -2.414761 -2.396843 -0.549626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6269593 0.9679430 0.8850935 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 350.9897003022 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.951472 0.302615 -0.000176 -0.055894 Ang= 35.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.196916743719E-01 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 1.0006 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 0.003653535 -0.004922094 -0.018945091 2 6 0.006996037 0.018843019 0.005517628 3 6 0.005421908 0.009769126 0.008449546 4 1 0.000951841 0.000456392 -0.000736971 5 6 -0.003036077 -0.024735388 0.017974423 6 1 -0.000506831 -0.000719179 0.000363832 7 1 -0.001505622 0.005827932 0.004719247 8 1 -0.000383806 -0.000111970 0.001369136 9 6 -0.009336800 0.006498439 -0.002179778 10 6 -0.008314134 -0.002515427 -0.004794310 11 8 -0.009334572 -0.013506055 0.008218156 12 8 0.007154416 -0.000169994 -0.000036669 13 16 0.006185247 0.006441830 -0.020463743 14 6 0.002078439 -0.002737946 -0.005554820 15 6 -0.000999011 0.002269076 0.005647728 16 1 0.000342770 -0.000526730 -0.001205408 17 1 0.000072610 0.000168251 0.001217172 18 1 0.000056940 -0.000257687 0.000435989 19 1 0.000503111 -0.000071593 0.000003934 ------------------------------------------------------------------- Cartesian Forces: Max 0.024735388 RMS 0.007537530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071002352 RMS 0.011259126 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06035 -0.00103 0.00750 0.01037 0.01170 Eigenvalues --- 0.01685 0.01777 0.01917 0.01945 0.02016 Eigenvalues --- 0.02506 0.02855 0.04158 0.04408 0.04565 Eigenvalues --- 0.04914 0.07093 0.07749 0.08466 0.08525 Eigenvalues --- 0.08628 0.09798 0.10291 0.10689 0.10773 Eigenvalues --- 0.10823 0.13516 0.13852 0.14504 0.14995 Eigenvalues --- 0.17841 0.18505 0.25919 0.26197 0.26853 Eigenvalues --- 0.26917 0.27071 0.27888 0.27942 0.28084 Eigenvalues --- 0.28466 0.36724 0.37707 0.38386 0.45621 Eigenvalues --- 0.49879 0.57062 0.59073 0.73001 0.75452 Eigenvalues --- 0.77123 Eigenvectors required to have negative eigenvalues: R4 D18 D7 R14 D4 1 0.78407 -0.18185 -0.17705 -0.17559 0.17169 D20 D19 D8 D3 R9 1 0.16653 -0.14981 -0.14461 0.14311 0.13700 RFO step: Lambda0=9.022278765D-04 Lambda=-2.90527295D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.20389799 RMS(Int)= 0.01552057 Iteration 2 RMS(Cart)= 0.03263158 RMS(Int)= 0.00076621 Iteration 3 RMS(Cart)= 0.00069374 RMS(Int)= 0.00062363 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00062363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 0.01588 0.00000 0.01614 0.01594 2.64816 R2 2.06647 -0.00034 0.00000 -0.00237 -0.00237 2.06410 R3 2.80547 0.00665 0.00000 0.01853 0.01848 2.82395 R4 3.75115 0.00940 0.00000 -0.21295 -0.21295 3.53820 R5 2.64533 0.01931 0.00000 0.00162 0.00152 2.64685 R6 2.06487 0.00504 0.00000 -0.00162 -0.00162 2.06326 R7 2.78946 0.01237 0.00000 0.00635 0.00681 2.79627 R8 2.05173 -0.00052 0.00000 0.00054 0.00054 2.05228 R9 2.66438 -0.00595 0.00000 -0.00745 -0.00779 2.65658 R10 2.06446 -0.00018 0.00000 -0.00504 -0.00504 2.05942 R11 2.79646 0.01109 0.00000 0.02298 0.02319 2.81965 R12 2.53201 -0.00586 0.00000 -0.00299 -0.00299 2.52901 R13 2.53656 -0.00513 0.00000 -0.00946 -0.00946 2.52710 R14 2.79925 0.00756 0.00000 -0.01031 -0.01031 2.78895 R15 2.72260 0.00654 0.00000 -0.01408 -0.01408 2.70852 R16 2.04025 -0.00014 0.00000 0.00005 0.00005 2.04030 R17 2.04020 0.00001 0.00000 -0.00068 -0.00068 2.03952 R18 2.04320 -0.00039 0.00000 -0.00037 -0.00037 2.04283 R19 2.04308 -0.00007 0.00000 -0.00058 -0.00058 2.04250 A1 2.10711 0.00045 0.00000 -0.01833 -0.01947 2.08764 A2 2.12694 -0.00851 0.00000 -0.01824 -0.01886 2.10807 A3 1.70384 0.02701 0.00000 0.08407 0.08497 1.78881 A4 2.03561 0.00637 0.00000 0.02596 0.02558 2.06119 A5 1.69408 -0.02098 0.00000 0.00297 0.00331 1.69739 A6 1.46365 0.00215 0.00000 -0.02893 -0.02857 1.43508 A7 2.08485 0.00550 0.00000 0.03955 0.03910 2.12396 A8 1.99298 -0.00709 0.00000 -0.04274 -0.04237 1.95061 A9 2.03539 0.00182 0.00000 0.00567 0.00613 2.04152 A10 2.11833 -0.00695 0.00000 -0.02719 -0.02746 2.09087 A11 2.04138 0.01466 0.00000 0.04748 0.04744 2.08882 A12 2.11545 -0.00674 0.00000 -0.01636 -0.01650 2.09895 A13 2.05872 -0.00258 0.00000 -0.00610 -0.00613 2.05259 A14 2.10903 0.00196 0.00000 0.00750 0.00737 2.11639 A15 2.10556 0.00093 0.00000 0.00208 0.00202 2.10758 A16 1.94776 0.01207 0.00000 0.04233 0.04061 1.98837 A17 2.13278 -0.00271 0.00000 -0.00944 -0.00943 2.12334 A18 2.19378 -0.01002 0.00000 -0.04031 -0.04010 2.15368 A19 1.96682 -0.00147 0.00000 -0.04309 -0.04365 1.92317 A20 2.12562 0.00371 0.00000 0.02735 0.02653 2.15214 A21 2.18619 -0.00189 0.00000 0.00912 0.00805 2.19424 A22 2.00369 0.07100 0.00000 0.11740 0.11740 2.12110 A23 2.18181 0.00116 0.00000 0.04921 0.04921 2.23102 A24 2.15977 -0.00130 0.00000 -0.00513 -0.00513 2.15464 A25 2.15246 0.00051 0.00000 0.00235 0.00235 2.15481 A26 1.97095 0.00079 0.00000 0.00278 0.00277 1.97373 A27 2.15682 -0.00103 0.00000 -0.00478 -0.00480 2.15202 A28 2.15305 0.00017 0.00000 -0.00145 -0.00147 2.15159 A29 1.97330 0.00086 0.00000 0.00629 0.00627 1.97957 D1 -0.16562 0.00328 0.00000 0.07105 0.07106 -0.09456 D2 2.84166 0.01085 0.00000 0.10260 0.10325 2.94491 D3 2.79403 -0.00734 0.00000 0.00299 0.00410 2.79813 D4 -0.48187 0.00022 0.00000 0.03455 0.03629 -0.44559 D5 -1.96222 0.01094 0.00000 0.01866 0.01862 -1.94359 D6 1.04506 0.01851 0.00000 0.05022 0.05081 1.09588 D7 0.15586 0.00560 0.00000 -0.09048 -0.08906 0.06680 D8 -3.08306 0.00925 0.00000 -0.16080 -0.15947 3.04066 D9 3.12257 -0.00513 0.00000 -0.16006 -0.15940 2.96317 D10 -0.11636 -0.00147 0.00000 -0.23038 -0.22981 -0.34617 D11 -1.50529 -0.02800 0.00000 -0.17273 -0.17232 -1.67761 D12 1.53897 -0.02434 0.00000 -0.24305 -0.24273 1.29624 D13 -0.77032 0.00108 0.00000 -0.04130 -0.04033 -0.81065 D14 -2.90687 -0.00067 0.00000 -0.04252 -0.04311 -2.94998 D15 1.34885 -0.00852 0.00000 -0.06608 -0.06646 1.28239 D16 -3.07541 -0.00383 0.00000 -0.02288 -0.02389 -3.09930 D17 -0.08344 -0.00145 0.00000 0.00340 0.00323 -0.08021 D18 0.67949 -0.00463 0.00000 -0.02736 -0.02853 0.65096 D19 -2.61172 -0.00225 0.00000 -0.00108 -0.00141 -2.61314 D20 -0.97752 0.00893 0.00000 -0.05099 -0.05105 -1.02857 D21 2.02891 0.00317 0.00000 -0.11021 -0.11100 1.91790 D22 2.75919 0.00667 0.00000 -0.06849 -0.06874 2.69046 D23 -0.51757 0.00091 0.00000 -0.12771 -0.12869 -0.64626 D24 0.04688 -0.00342 0.00000 0.01429 0.01434 0.06121 D25 -2.94541 -0.00589 0.00000 -0.01242 -0.01312 -2.95852 D26 3.05439 0.00411 0.00000 0.04489 0.04581 3.10020 D27 0.06211 0.00164 0.00000 0.01818 0.01836 0.08047 D28 0.54387 -0.00882 0.00000 0.09832 0.09920 0.64307 D29 -2.49640 -0.01300 0.00000 0.17048 0.17059 -2.32581 D30 -2.45685 -0.00359 0.00000 0.15681 0.15731 -2.29954 D31 0.78607 -0.00777 0.00000 0.22897 0.22870 1.01477 D32 -3.02103 0.00163 0.00000 0.03490 0.03398 -2.98705 D33 0.11961 0.00196 0.00000 0.04060 0.03968 0.15929 D34 -0.03433 -0.00312 0.00000 -0.02595 -0.02503 -0.05936 D35 3.10631 -0.00279 0.00000 -0.02025 -0.01933 3.08698 D36 -3.05837 -0.00271 0.00000 0.04666 0.04764 -3.01073 D37 0.07685 -0.00243 0.00000 0.05730 0.05827 0.13512 D38 -0.02680 0.00151 0.00000 -0.03560 -0.03657 -0.06337 D39 3.10843 0.00179 0.00000 -0.02496 -0.02594 3.08249 D40 1.68100 0.00643 0.00000 0.21972 0.21972 1.90073 Item Value Threshold Converged? Maximum Force 0.071002 0.000450 NO RMS Force 0.011259 0.000300 NO Maximum Displacement 1.272280 0.001800 NO RMS Displacement 0.223821 0.001200 NO Predicted change in Energy=-1.518090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838352 -1.483139 0.274072 2 6 0 0.312540 0.945824 0.854807 3 6 0 -0.027703 -1.364545 1.410975 4 1 0 0.191010 -2.242379 2.011812 5 6 0 0.596312 -0.137507 1.696050 6 1 0 1.359468 -0.067129 2.470843 7 1 0 0.789768 1.918327 0.991121 8 1 0 -1.171761 -2.471383 -0.050384 9 6 0 -1.102042 0.947412 0.420610 10 6 0 -1.510901 -0.285251 -0.314046 11 8 0 0.371807 -1.172308 -1.120396 12 8 0 2.744118 -0.100488 -0.895947 13 16 0 1.323690 -0.045206 -1.079353 14 6 0 -1.971212 1.864402 0.861868 15 6 0 -2.202381 -0.319081 -1.458179 16 1 0 -3.033772 1.814858 0.676890 17 1 0 -2.589173 0.565612 -1.944305 18 1 0 -1.681485 2.731490 1.435488 19 1 0 -2.432413 -1.234232 -1.985254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.749849 0.000000 3 C 1.401344 2.400603 0.000000 4 H 2.157724 3.393828 1.086017 0.000000 5 C 2.427140 1.400651 1.405804 2.166671 0.000000 6 H 3.414864 2.175708 2.175052 2.511516 1.089800 7 H 3.838607 1.091828 3.409074 4.325713 2.181926 8 H 1.092272 3.834035 2.160909 2.482386 3.409265 9 C 2.449201 1.479720 2.734990 3.791922 2.384995 10 C 1.494370 2.491325 2.518025 3.483743 2.915932 11 O 1.872335 2.896795 2.569902 3.314885 3.008917 12 O 4.014319 3.173718 3.821350 4.422795 3.366436 13 S 2.928111 2.396986 3.125484 3.958008 2.870620 14 C 3.582585 2.461576 3.808523 4.781551 3.360904 15 C 2.493251 3.643448 3.748901 4.633382 4.220759 16 H 3.982326 3.461889 4.436658 5.351860 4.245930 17 H 3.490552 4.049633 4.641609 5.591520 4.888136 18 H 4.452288 2.738965 4.417364 5.345818 3.672519 19 H 2.776246 4.511470 4.163410 4.886231 4.891624 6 7 8 9 10 6 H 0.000000 7 H 2.540900 0.000000 8 H 4.306291 4.919541 0.000000 9 C 3.360324 2.201614 3.451790 0.000000 10 C 4.005272 3.442717 2.227937 1.492094 0.000000 11 O 3.885085 3.766326 2.283665 3.006683 2.231963 12 O 3.640555 3.384689 4.655129 4.198138 4.298597 13 S 3.550443 2.902997 3.629379 3.019827 2.945882 14 C 4.172894 2.764530 4.502262 1.338296 2.493125 15 C 5.309186 4.467440 2.770644 2.518849 1.337284 16 H 5.104968 3.837826 4.729468 2.133008 2.776967 17 H 5.956984 4.675875 3.849588 2.819602 2.131755 18 H 4.260473 2.639279 5.434844 2.132760 3.491518 19 H 5.966347 5.401841 2.619830 3.509650 2.131358 11 12 13 14 15 11 O 0.000000 12 O 2.612859 0.000000 13 S 1.475847 1.433286 0.000000 14 C 4.317490 5.402319 4.274497 0.000000 15 C 2.732863 4.983146 3.556922 3.194316 0.000000 16 H 4.873537 6.287001 5.052890 1.079678 3.131042 17 H 3.530806 5.476014 4.053608 3.153307 1.081022 18 H 5.097861 5.748187 4.802660 1.079270 4.236818 19 H 2.935211 5.410032 4.042617 4.233243 1.080845 16 17 18 19 16 H 0.000000 17 H 2.937507 0.000000 18 H 1.801212 4.115572 0.000000 19 H 4.092138 1.807122 5.290778 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512085 -0.637545 1.420435 2 6 0 -0.153110 1.378060 -0.415360 3 6 0 -0.053832 0.612474 1.857725 4 1 0 0.216678 0.753716 2.899986 5 6 0 0.169588 1.638080 0.922578 6 1 0 0.682477 2.554819 1.212749 7 1 0 0.029375 2.112281 -1.202575 8 1 0 -0.510009 -1.484614 2.110020 9 6 0 -1.378185 0.556753 -0.534587 10 6 0 -1.289069 -0.765818 0.150402 11 8 0 0.888921 -1.221666 0.324249 12 8 0 2.807858 0.260005 -0.650105 13 16 0 1.503657 -0.333612 -0.681527 14 6 0 -2.522052 1.066038 -1.007065 15 6 0 -1.653858 -1.941664 -0.371750 16 1 0 -3.464300 0.539646 -0.979058 17 1 0 -2.111817 -2.042064 -1.345814 18 1 0 -2.596512 2.043299 -1.458994 19 1 0 -1.523030 -2.884273 0.140692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5196777 0.9493144 0.8615219 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 347.8559022797 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971559 0.216191 0.039043 -0.088375 Ang= 27.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.244812720273E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 1.0007 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 0.000340163 -0.001927033 0.000634534 2 6 0.003385573 -0.003340297 0.010257608 3 6 -0.004468620 -0.005735740 -0.001136711 4 1 0.001485130 -0.000105192 -0.000948219 5 6 0.004739391 0.005405313 -0.011909301 6 1 0.000599684 -0.000905277 -0.001368509 7 1 0.001308508 -0.004141764 -0.003319884 8 1 -0.000836847 0.000900581 -0.000870296 9 6 -0.007813761 0.002607665 -0.005768405 10 6 0.001902214 0.003813819 0.004465327 11 8 0.011256289 -0.006520450 0.000325701 12 8 -0.006662503 0.001826293 0.002576643 13 16 0.000779742 0.005091044 0.008039841 14 6 0.000848544 0.001201203 -0.006011683 15 6 -0.006898297 0.002279745 0.004587757 16 1 0.000386117 0.000130565 -0.001159726 17 1 -0.000714651 -0.000202889 0.001105387 18 1 0.000003836 -0.000312749 0.000403744 19 1 0.000359487 -0.000064838 0.000096191 ------------------------------------------------------------------- Cartesian Forces: Max 0.011909301 RMS 0.004163280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044301063 RMS 0.007287825 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06677 -0.02465 0.00824 0.01044 0.01196 Eigenvalues --- 0.01673 0.01770 0.01908 0.01938 0.01996 Eigenvalues --- 0.02498 0.02868 0.04323 0.04407 0.04668 Eigenvalues --- 0.05496 0.07085 0.07933 0.08451 0.08527 Eigenvalues --- 0.08626 0.09741 0.10275 0.10691 0.10763 Eigenvalues --- 0.10825 0.13161 0.13898 0.14470 0.14807 Eigenvalues --- 0.17773 0.19824 0.25895 0.26317 0.26854 Eigenvalues --- 0.26930 0.27141 0.27937 0.27951 0.28090 Eigenvalues --- 0.31494 0.36793 0.37661 0.38666 0.45923 Eigenvalues --- 0.50132 0.57423 0.60043 0.75296 0.76137 Eigenvalues --- 0.78804 Eigenvectors required to have negative eigenvalues: R4 D20 R14 D21 D18 1 0.78825 0.18911 -0.17336 0.16128 -0.16065 D4 D10 D19 R9 R1 1 0.15433 0.13977 -0.13600 0.13138 -0.12767 RFO step: Lambda0=5.045256301D-04 Lambda=-2.47710356D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.12074399 RMS(Int)= 0.01395242 Iteration 2 RMS(Cart)= 0.02639358 RMS(Int)= 0.00151595 Iteration 3 RMS(Cart)= 0.00104478 RMS(Int)= 0.00142309 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00142309 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00142309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64816 -0.00736 0.00000 -0.02745 -0.02834 2.61982 R2 2.06410 -0.00030 0.00000 -0.00258 -0.00258 2.06151 R3 2.82395 0.00627 0.00000 0.00402 0.00346 2.82741 R4 3.53820 -0.00461 0.00000 0.13795 0.13795 3.67615 R5 2.64685 -0.00507 0.00000 -0.02818 -0.02745 2.61940 R6 2.06326 -0.00353 0.00000 -0.00921 -0.00921 2.05405 R7 2.79627 0.00664 0.00000 0.02552 0.02588 2.82214 R8 2.05228 -0.00014 0.00000 -0.00078 -0.00078 2.05149 R9 2.65658 0.00217 0.00000 0.02985 0.02976 2.68634 R10 2.05942 -0.00061 0.00000 -0.00011 -0.00011 2.05932 R11 2.81965 -0.00735 0.00000 -0.01520 -0.01476 2.80489 R12 2.52901 -0.00234 0.00000 -0.00768 -0.00768 2.52133 R13 2.52710 -0.00125 0.00000 0.00249 0.00249 2.52960 R14 2.78895 0.00178 0.00000 -0.01960 -0.01960 2.76935 R15 2.70852 -0.00634 0.00000 -0.01535 -0.01535 2.69316 R16 2.04030 -0.00019 0.00000 0.00118 0.00118 2.04148 R17 2.03952 -0.00004 0.00000 0.00087 0.00087 2.04040 R18 2.04283 -0.00041 0.00000 -0.00090 -0.00090 2.04193 R19 2.04250 -0.00007 0.00000 0.00063 0.00063 2.04313 A1 2.08764 0.00012 0.00000 0.00306 0.00464 2.09228 A2 2.10807 0.00253 0.00000 0.00782 0.00798 2.11606 A3 1.78881 -0.02382 0.00000 -0.13931 -0.14030 1.64851 A4 2.06119 -0.00174 0.00000 -0.01662 -0.01869 2.04250 A5 1.69739 0.01268 0.00000 0.06062 0.06095 1.75835 A6 1.43508 0.00817 0.00000 0.10649 0.10828 1.54337 A7 2.12396 -0.00119 0.00000 0.03510 0.03022 2.15418 A8 1.95061 0.00515 0.00000 0.05056 0.04732 1.99793 A9 2.04152 -0.00135 0.00000 0.00743 0.00176 2.04328 A10 2.09087 0.00337 0.00000 0.01624 0.01727 2.10814 A11 2.08882 -0.00661 0.00000 -0.01666 -0.01897 2.06985 A12 2.09895 0.00276 0.00000 -0.00253 -0.00177 2.09717 A13 2.05259 0.00286 0.00000 0.01518 0.01485 2.06744 A14 2.11639 -0.00081 0.00000 0.00670 0.00674 2.12313 A15 2.10758 -0.00219 0.00000 -0.02090 -0.02072 2.08686 A16 1.98837 -0.00899 0.00000 -0.04567 -0.04515 1.94322 A17 2.12334 0.00723 0.00000 0.02141 0.02064 2.14398 A18 2.15368 0.00215 0.00000 0.01562 0.01482 2.16850 A19 1.92317 0.00463 0.00000 0.03502 0.03273 1.95590 A20 2.15214 0.00257 0.00000 0.00459 0.00439 2.15653 A21 2.19424 -0.00746 0.00000 -0.05024 -0.04973 2.14451 A22 2.12110 -0.04430 0.00000 -0.11489 -0.11489 2.00621 A23 2.23102 0.00363 0.00000 0.05424 0.05424 2.28526 A24 2.15464 -0.00067 0.00000 -0.00525 -0.00529 2.14934 A25 2.15481 0.00025 0.00000 0.00019 0.00015 2.15496 A26 1.97373 0.00041 0.00000 0.00500 0.00496 1.97869 A27 2.15202 -0.00038 0.00000 -0.00279 -0.00290 2.14912 A28 2.15159 -0.00009 0.00000 -0.00187 -0.00199 2.14960 A29 1.97957 0.00047 0.00000 0.00457 0.00446 1.98403 D1 -0.09456 -0.00101 0.00000 0.09770 0.09784 0.00328 D2 2.94491 -0.00607 0.00000 0.06453 0.06436 3.00927 D3 2.79813 0.00299 0.00000 0.06865 0.06823 2.86636 D4 -0.44559 -0.00207 0.00000 0.03548 0.03475 -0.41084 D5 -1.94359 -0.00088 0.00000 0.11398 0.11262 -1.83097 D6 1.09588 -0.00594 0.00000 0.08081 0.07914 1.17502 D7 0.06680 -0.00069 0.00000 -0.09281 -0.09248 -0.02568 D8 3.04066 -0.00304 0.00000 -0.16246 -0.16320 2.87746 D9 2.96317 0.00350 0.00000 -0.11876 -0.11817 2.84500 D10 -0.34617 0.00114 0.00000 -0.18840 -0.18889 -0.53505 D11 -1.67761 0.02239 0.00000 0.00782 0.00688 -1.67073 D12 1.29624 0.02004 0.00000 -0.06183 -0.06384 1.23240 D13 -0.81065 -0.00669 0.00000 -0.24347 -0.24101 -1.05166 D14 -2.94998 -0.00421 0.00000 -0.22684 -0.22328 3.10992 D15 1.28239 -0.00193 0.00000 -0.21242 -0.21842 1.06396 D16 -3.09930 0.00409 0.00000 0.06452 0.06608 -3.03322 D17 -0.08021 0.00270 0.00000 0.07211 0.07298 -0.00723 D18 0.65096 0.00014 0.00000 -0.08929 -0.09046 0.56051 D19 -2.61314 -0.00125 0.00000 -0.08169 -0.08355 -2.69669 D20 -1.02857 0.00180 0.00000 0.05274 0.05291 -0.97566 D21 1.91790 0.00400 0.00000 0.00723 0.00765 1.92555 D22 2.69046 -0.00187 0.00000 -0.10269 -0.10263 2.58783 D23 -0.64626 0.00033 0.00000 -0.14821 -0.14789 -0.79414 D24 0.06121 0.00328 0.00000 0.07129 0.06988 0.13110 D25 -2.95852 0.00456 0.00000 0.06171 0.06116 -2.89736 D26 3.10020 -0.00177 0.00000 0.03907 0.03776 3.13796 D27 0.08047 -0.00049 0.00000 0.02949 0.02904 0.10951 D28 0.64307 -0.00153 0.00000 0.03558 0.03627 0.67934 D29 -2.32581 -0.00034 0.00000 0.10050 0.10011 -2.22570 D30 -2.29954 -0.00439 0.00000 0.08143 0.08169 -2.21785 D31 1.01477 -0.00319 0.00000 0.14635 0.14552 1.16029 D32 -2.98705 -0.00155 0.00000 0.01102 0.01153 -2.97552 D33 0.15929 -0.00105 0.00000 0.02883 0.02934 0.18863 D34 -0.05936 -0.00031 0.00000 -0.04564 -0.04615 -0.10551 D35 3.08698 0.00019 0.00000 -0.02783 -0.02834 3.05864 D36 -3.01073 -0.00035 0.00000 0.01389 0.01299 -2.99775 D37 0.13512 0.00046 0.00000 0.04355 0.04264 0.17776 D38 -0.06337 -0.00170 0.00000 -0.05738 -0.05647 -0.11983 D39 3.08249 -0.00089 0.00000 -0.02772 -0.02682 3.05567 D40 1.90073 -0.00751 0.00000 0.12543 0.12543 2.02615 Item Value Threshold Converged? Maximum Force 0.044301 0.000450 NO RMS Force 0.007288 0.000300 NO Maximum Displacement 0.407908 0.001800 NO RMS Displacement 0.119104 0.001200 NO Predicted change in Energy=-1.375689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903074 -1.489160 0.315716 2 6 0 0.290053 0.937828 0.815158 3 6 0 -0.031558 -1.383283 1.388661 4 1 0 0.227480 -2.254567 1.982208 5 6 0 0.646057 -0.150900 1.595721 6 1 0 1.494134 -0.111709 2.278928 7 1 0 0.818023 1.887714 0.836002 8 1 0 -1.338674 -2.456826 0.062831 9 6 0 -1.148536 0.968486 0.415406 10 6 0 -1.539998 -0.277912 -0.289113 11 8 0 0.496498 -1.358828 -1.029104 12 8 0 2.653086 0.115368 -0.726700 13 16 0 1.272707 -0.116269 -0.994995 14 6 0 -2.014170 1.862844 0.896008 15 6 0 -2.144746 -0.278157 -1.483324 16 1 0 -3.079863 1.801985 0.729726 17 1 0 -2.488235 0.622482 -1.971628 18 1 0 -1.719099 2.727832 1.470942 19 1 0 -2.362568 -1.181648 -2.035771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.750139 0.000000 3 C 1.386348 2.412446 0.000000 4 H 2.154343 3.399603 1.085603 0.000000 5 C 2.414365 1.386126 1.421550 2.179448 0.000000 6 H 3.390896 2.166555 2.176513 2.506849 1.089744 7 H 3.825722 1.086954 3.424418 4.338320 2.182359 8 H 1.090906 3.839587 2.149156 2.485509 3.406788 9 C 2.471884 1.493413 2.779511 3.838796 2.422134 10 C 1.496199 2.458969 2.512402 3.491424 2.889216 11 O 1.945336 2.952719 2.474880 3.153208 2.893296 12 O 4.038245 2.938995 3.732026 4.340316 3.081023 13 S 2.887355 2.313738 2.998041 3.811635 2.665652 14 C 3.578715 2.484278 3.835466 4.812265 3.409043 15 C 2.498965 3.562287 3.732984 4.641505 4.157559 16 H 3.967549 3.480000 4.457835 5.381713 4.294902 17 H 3.493381 3.947721 4.620595 5.593330 4.811225 18 H 4.447860 2.769632 4.444754 5.373533 3.727819 19 H 2.784633 4.433552 4.147409 4.899353 4.827215 6 7 8 9 10 6 H 0.000000 7 H 2.556727 0.000000 8 H 4.293653 4.911636 0.000000 9 C 3.409287 2.211162 3.448655 0.000000 10 C 3.978494 3.393536 2.216317 1.484284 0.000000 11 O 3.673372 3.757929 2.401204 3.195174 2.421421 12 O 3.229325 2.991773 4.813906 4.060117 4.234159 13 S 3.281406 2.752314 3.662856 3.004720 2.904429 14 C 4.256704 2.832938 4.450846 1.334233 2.492427 15 C 5.236764 4.341460 2.790511 2.480268 1.338604 16 H 5.194583 3.900277 4.649082 2.126862 2.781221 17 H 5.870735 4.518289 3.865573 2.759065 2.130896 18 H 4.363565 2.746987 5.385924 2.129553 3.487746 19 H 5.885198 5.271075 2.660559 3.479256 2.131707 11 12 13 14 15 11 O 0.000000 12 O 2.629748 0.000000 13 S 1.465475 1.425161 0.000000 14 C 4.515383 5.241196 4.277422 0.000000 15 C 2.889695 4.873042 3.455960 3.203460 0.000000 16 H 5.086706 6.150818 5.059567 1.080303 3.177897 17 H 3.704399 5.314150 3.955281 3.160154 1.080544 18 H 5.278247 5.547126 4.808394 1.079732 4.236135 19 H 3.036286 5.343473 3.928546 4.240949 1.081176 16 17 18 19 16 H 0.000000 17 H 3.006421 0.000000 18 H 1.805068 4.107962 0.000000 19 H 4.130927 1.809639 5.291042 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537772 -0.855012 1.324999 2 6 0 -0.119039 1.377891 -0.224862 3 6 0 0.048168 0.259071 1.905907 4 1 0 0.395597 0.231713 2.934051 5 6 0 0.337995 1.381947 1.083744 6 1 0 0.995846 2.166365 1.457190 7 1 0 0.137250 2.145067 -0.950966 8 1 0 -0.656073 -1.771426 1.904886 9 6 0 -1.410011 0.654850 -0.427064 10 6 0 -1.326628 -0.745320 0.058396 11 8 0 1.021606 -1.303555 0.251927 12 8 0 2.632284 0.503493 -0.775627 13 16 0 1.436543 -0.268087 -0.698468 14 6 0 -2.550797 1.280084 -0.723487 15 6 0 -1.662506 -1.797648 -0.697682 16 1 0 -3.511805 0.786610 -0.724794 17 1 0 -2.118196 -1.702892 -1.672845 18 1 0 -2.603557 2.321209 -1.004724 19 1 0 -1.531328 -2.821936 -0.377422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5408439 0.9683024 0.8848560 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0368222677 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996613 -0.080296 -0.016749 0.005926 Ang= -9.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.216315683841E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0006 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 -0.008843761 -0.002586967 0.004868813 2 6 -0.004824860 0.002737462 0.003101691 3 6 -0.001694346 0.001560908 0.004866713 4 1 0.001124402 0.000294528 -0.000633061 5 6 -0.000936686 -0.001427292 0.000360794 6 1 0.000878004 -0.000151781 -0.000626551 7 1 0.000443131 -0.000206735 0.001583896 8 1 0.001573990 0.000174592 -0.003731009 9 6 0.003955391 -0.005727685 0.006847891 10 6 0.009576240 -0.000326148 -0.008843545 11 8 0.001955589 -0.000369391 -0.001996718 12 8 0.003806742 -0.000747570 0.000791658 13 16 0.000469020 0.004361877 -0.006327492 14 6 0.000826154 0.004186326 -0.006111128 15 6 -0.008140998 -0.001904950 0.006239973 16 1 0.000104031 0.000299381 -0.000614902 17 1 -0.000790782 0.000029013 0.000373188 18 1 -0.000027371 -0.000064109 0.000320436 19 1 0.000546112 -0.000131458 -0.000470647 ------------------------------------------------------------------- Cartesian Forces: Max 0.009576240 RMS 0.003548438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016888777 RMS 0.002919991 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06941 0.00304 0.00915 0.01071 0.01203 Eigenvalues --- 0.01670 0.01766 0.01930 0.01966 0.02191 Eigenvalues --- 0.02581 0.02872 0.04324 0.04414 0.04669 Eigenvalues --- 0.05457 0.07093 0.07950 0.08529 0.08549 Eigenvalues --- 0.08689 0.10133 0.10380 0.10695 0.10802 Eigenvalues --- 0.10865 0.13093 0.13927 0.14261 0.14706 Eigenvalues --- 0.17756 0.19948 0.25875 0.26320 0.26853 Eigenvalues --- 0.26927 0.27120 0.27947 0.27956 0.28089 Eigenvalues --- 0.31884 0.36757 0.37760 0.38561 0.45895 Eigenvalues --- 0.50189 0.57527 0.60523 0.75319 0.76377 Eigenvalues --- 0.79956 Eigenvectors required to have negative eigenvalues: R4 D20 D18 R14 D4 1 0.79733 0.19188 -0.18041 -0.17542 0.16030 D19 D21 D7 D3 R9 1 -0.15523 0.15357 -0.14062 0.13730 0.13611 RFO step: Lambda0=1.157771231D-03 Lambda=-1.08326552D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14412455 RMS(Int)= 0.01582476 Iteration 2 RMS(Cart)= 0.02872850 RMS(Int)= 0.00129370 Iteration 3 RMS(Cart)= 0.00050482 RMS(Int)= 0.00125735 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00125735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61982 0.00376 0.00000 0.02532 0.02563 2.64545 R2 2.06151 0.00008 0.00000 0.00098 0.00098 2.06250 R3 2.82741 -0.00232 0.00000 0.00314 0.00223 2.82964 R4 3.67615 0.00991 0.00000 -0.14277 -0.14277 3.53338 R5 2.61940 -0.00071 0.00000 0.01560 0.01664 2.63604 R6 2.05405 0.00006 0.00000 0.00498 0.00498 2.05902 R7 2.82214 -0.00284 0.00000 -0.01473 -0.01513 2.80701 R8 2.05149 -0.00031 0.00000 -0.00098 -0.00098 2.05052 R9 2.68634 -0.00128 0.00000 -0.02925 -0.02785 2.65849 R10 2.05932 0.00029 0.00000 0.00149 0.00149 2.06081 R11 2.80489 0.00265 0.00000 0.01266 0.01138 2.81627 R12 2.52133 0.00007 0.00000 0.00442 0.00442 2.52576 R13 2.52960 -0.00169 0.00000 -0.00214 -0.00214 2.52746 R14 2.76935 0.00520 0.00000 0.02951 0.02951 2.79886 R15 2.69316 0.00371 0.00000 0.01226 0.01226 2.70542 R16 2.04148 -0.00002 0.00000 -0.00094 -0.00094 2.04054 R17 2.04040 0.00011 0.00000 -0.00018 -0.00018 2.04022 R18 2.04193 0.00011 0.00000 0.00132 0.00132 2.04325 R19 2.04313 0.00024 0.00000 0.00036 0.00036 2.04348 A1 2.09228 0.00037 0.00000 0.00404 0.00518 2.09747 A2 2.11606 -0.00043 0.00000 -0.00965 -0.01318 2.10288 A3 1.64851 0.00601 0.00000 0.03230 0.03218 1.68069 A4 2.04250 -0.00005 0.00000 -0.00715 -0.00601 2.03649 A5 1.75835 -0.00320 0.00000 -0.01843 -0.01855 1.73979 A6 1.54337 -0.00269 0.00000 0.03147 0.03176 1.57513 A7 2.15418 -0.00082 0.00000 -0.02208 -0.02070 2.13348 A8 1.99793 0.00074 0.00000 0.02169 0.01885 2.01678 A9 2.04328 0.00074 0.00000 0.00255 0.00393 2.04721 A10 2.10814 -0.00023 0.00000 -0.00904 -0.00832 2.09982 A11 2.06985 0.00150 0.00000 0.00691 0.00508 2.07493 A12 2.09717 -0.00123 0.00000 -0.00119 -0.00043 2.09674 A13 2.06744 -0.00075 0.00000 0.00621 0.00513 2.07257 A14 2.12313 0.00016 0.00000 -0.01352 -0.01306 2.11007 A15 2.08686 0.00052 0.00000 0.00518 0.00562 2.09248 A16 1.94322 0.00292 0.00000 0.04617 0.04091 1.98412 A17 2.14398 -0.00156 0.00000 -0.01310 -0.01187 2.13211 A18 2.16850 -0.00112 0.00000 -0.01625 -0.01491 2.15360 A19 1.95590 -0.00113 0.00000 0.02670 0.02025 1.97615 A20 2.15653 -0.00040 0.00000 -0.02006 -0.01830 2.13823 A21 2.14451 0.00205 0.00000 0.00926 0.01150 2.15601 A22 2.00621 0.01689 0.00000 0.06049 0.06049 2.06670 A23 2.28526 -0.00368 0.00000 -0.04473 -0.04473 2.24053 A24 2.14934 -0.00015 0.00000 0.00290 0.00289 2.15224 A25 2.15496 0.00011 0.00000 -0.00077 -0.00078 2.15418 A26 1.97869 0.00004 0.00000 -0.00200 -0.00200 1.97669 A27 2.14912 -0.00009 0.00000 0.00076 0.00076 2.14988 A28 2.14960 0.00009 0.00000 0.00275 0.00275 2.15235 A29 1.98403 -0.00001 0.00000 -0.00341 -0.00341 1.98061 D1 0.00328 0.00074 0.00000 0.01700 0.01706 0.02034 D2 3.00927 0.00096 0.00000 -0.01101 -0.01085 2.99842 D3 2.86636 0.00026 0.00000 -0.03787 -0.03741 2.82895 D4 -0.41084 0.00048 0.00000 -0.06588 -0.06532 -0.47615 D5 -1.83097 0.00072 0.00000 0.01784 0.01760 -1.81337 D6 1.17502 0.00094 0.00000 -0.01017 -0.01031 1.16471 D7 -0.02568 0.00200 0.00000 0.17896 0.17823 0.15255 D8 2.87746 0.00459 0.00000 0.25197 0.25094 3.12840 D9 2.84500 0.00160 0.00000 0.12733 0.12737 2.97237 D10 -0.53505 0.00419 0.00000 0.20033 0.20008 -0.33497 D11 -1.67073 -0.00339 0.00000 0.12227 0.12230 -1.54843 D12 1.23240 -0.00079 0.00000 0.19527 0.19501 1.42741 D13 -1.05166 -0.00026 0.00000 -0.04569 -0.04481 -1.09648 D14 3.10992 -0.00161 0.00000 -0.05480 -0.05479 3.05514 D15 1.06396 -0.00080 0.00000 -0.05254 -0.05343 1.01054 D16 -3.03322 0.00075 0.00000 0.00990 0.00959 -3.02362 D17 -0.00723 0.00005 0.00000 -0.01108 -0.01106 -0.01829 D18 0.56051 -0.00106 0.00000 0.00298 0.00271 0.56322 D19 -2.69669 -0.00176 0.00000 -0.01799 -0.01795 -2.71463 D20 -0.97566 0.00226 0.00000 0.11563 0.11585 -0.85981 D21 1.92555 0.00321 0.00000 0.18627 0.18682 2.11237 D22 2.58783 0.00100 0.00000 0.11637 0.11633 2.70416 D23 -0.79414 0.00195 0.00000 0.18701 0.18731 -0.60684 D24 0.13110 -0.00077 0.00000 -0.02729 -0.02713 0.10396 D25 -2.89736 -0.00006 0.00000 -0.00549 -0.00542 -2.90278 D26 3.13796 -0.00048 0.00000 -0.05576 -0.05562 3.08234 D27 0.10951 0.00023 0.00000 -0.03395 -0.03391 0.07560 D28 0.67934 -0.00314 0.00000 -0.19398 -0.19430 0.48504 D29 -2.22570 -0.00533 0.00000 -0.26173 -0.26316 -2.48887 D30 -2.21785 -0.00405 0.00000 -0.26650 -0.26691 -2.48476 D31 1.16029 -0.00624 0.00000 -0.33425 -0.33577 0.82452 D32 -2.97552 -0.00139 0.00000 -0.06146 -0.06007 -3.03559 D33 0.18863 -0.00107 0.00000 -0.06930 -0.06792 0.12072 D34 -0.10551 0.00022 0.00000 0.02690 0.02552 -0.08000 D35 3.05864 0.00055 0.00000 0.01905 0.01767 3.07631 D36 -2.99775 -0.00194 0.00000 -0.05837 -0.05756 -3.05531 D37 0.17776 -0.00179 0.00000 -0.06234 -0.06154 0.11622 D38 -0.11983 0.00046 0.00000 0.02402 0.02321 -0.09662 D39 3.05567 0.00061 0.00000 0.02004 0.01924 3.07491 D40 2.02615 0.00019 0.00000 0.05621 0.05621 2.08236 Item Value Threshold Converged? Maximum Force 0.016889 0.000450 NO RMS Force 0.002920 0.000300 NO Maximum Displacement 0.575982 0.001800 NO RMS Displacement 0.167811 0.001200 NO Predicted change in Energy=-8.352241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817743 -1.524028 0.236555 2 6 0 0.292064 0.901111 0.934863 3 6 0 -0.003766 -1.451144 1.373162 4 1 0 0.269669 -2.353783 1.909714 5 6 0 0.612579 -0.226932 1.690258 6 1 0 1.416149 -0.197792 2.426935 7 1 0 0.812065 1.850565 1.058716 8 1 0 -1.197619 -2.488428 -0.105259 9 6 0 -1.097563 0.948619 0.412258 10 6 0 -1.522826 -0.304988 -0.272313 11 8 0 0.549678 -1.264234 -1.011948 12 8 0 2.687164 0.235463 -0.771315 13 16 0 1.289073 0.018914 -0.990555 14 6 0 -1.937958 1.942831 0.715094 15 6 0 -2.297900 -0.325225 -1.362123 16 1 0 -2.978027 1.949340 0.424930 17 1 0 -2.749417 0.562195 -1.783670 18 1 0 -1.642564 2.825326 1.262419 19 1 0 -2.555541 -1.232531 -1.891051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.756919 0.000000 3 C 1.399909 2.410959 0.000000 4 H 2.161115 3.397818 1.085086 0.000000 5 C 2.416926 1.394932 1.406814 2.165466 0.000000 6 H 3.398078 2.167357 2.167368 2.496043 1.090535 7 H 3.836678 1.089589 3.415514 4.323763 2.180512 8 H 1.091425 3.845774 2.164941 2.496233 3.408087 9 C 2.494625 1.485407 2.806883 3.875249 2.437169 10 C 1.497380 2.491139 2.515712 3.488817 2.901333 11 O 1.869784 2.923210 2.455603 3.130756 2.895146 12 O 4.049195 3.015067 3.832040 4.442566 3.252238 13 S 2.885332 2.340840 3.069147 3.883354 2.775760 14 C 3.674642 2.471128 3.961467 4.976105 3.487701 15 C 2.486718 3.672596 3.743331 4.627351 4.218718 16 H 4.094703 3.471644 4.616131 5.591867 4.385165 17 H 3.487836 4.093396 4.643029 5.590965 4.898359 18 H 4.544183 2.748214 4.581061 5.558668 3.819031 19 H 2.762539 4.543905 4.149029 4.866706 4.886102 6 7 8 9 10 6 H 0.000000 7 H 2.536278 0.000000 8 H 4.300093 4.921435 0.000000 9 C 3.419346 2.208641 3.477230 0.000000 10 C 3.991867 3.445252 2.213837 1.490308 0.000000 11 O 3.703240 3.749462 2.318142 3.104591 2.400517 12 O 3.468716 3.077915 4.791111 4.029093 4.273769 13 S 3.426711 2.789623 3.640624 2.920320 2.920198 14 C 4.331593 2.772944 4.566961 1.336574 2.489980 15 C 5.307293 4.501823 2.733088 2.492372 1.337473 16 H 5.284598 3.843987 4.810897 2.130199 2.772319 17 H 5.971492 4.735316 3.812012 2.774896 2.130899 18 H 4.455453 2.648935 5.504952 2.131156 3.488353 19 H 5.957349 5.435751 2.571047 3.491182 2.132405 11 12 13 14 15 11 O 0.000000 12 O 2.622182 0.000000 13 S 1.481091 1.431648 0.000000 14 C 4.410926 5.149394 4.126066 0.000000 15 C 3.018785 5.051167 3.622551 3.096525 0.000000 16 H 4.983611 6.038440 4.892677 1.079806 2.971494 17 H 3.849081 5.539677 4.151336 2.967902 1.081242 18 H 5.167511 5.439669 4.641803 1.079639 4.152549 19 H 3.227416 5.558307 4.142230 4.154074 1.081364 16 17 18 19 16 H 0.000000 17 H 2.618081 0.000000 18 H 1.803386 3.952916 0.000000 19 H 3.958102 1.808358 5.219589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517334 -1.068465 1.170525 2 6 0 -0.026257 1.425323 0.102597 3 6 0 0.091057 -0.094185 1.970766 4 1 0 0.457292 -0.348539 2.960002 5 6 0 0.398500 1.156035 1.403711 6 1 0 1.063888 1.842133 1.928874 7 1 0 0.270693 2.327884 -0.430701 8 1 0 -0.643702 -2.085695 1.545336 9 6 0 -1.306078 0.786961 -0.298636 10 6 0 -1.368858 -0.670777 0.004807 11 8 0 0.938366 -1.333116 0.027289 12 8 0 2.676267 0.444831 -0.806044 13 16 0 1.396495 -0.196884 -0.805012 14 6 0 -2.362489 1.501130 -0.699121 15 6 0 -1.956855 -1.567218 -0.794874 16 1 0 -3.329335 1.066069 -0.903846 17 1 0 -2.509425 -1.294922 -1.683471 18 1 0 -2.331695 2.567817 -0.862982 19 1 0 -1.948812 -2.631144 -0.601628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4955378 0.9486716 0.8909341 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 348.0276936797 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996558 -0.075439 -0.007488 0.033544 Ang= -9.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.144341409626E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-08 -V/T= 1.0004 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 -0.000509281 0.002036140 0.002870971 2 6 0.000233613 -0.003066497 -0.004150023 3 6 -0.002192305 -0.002193869 0.001322713 4 1 0.000007721 -0.000245113 0.000014716 5 6 0.001395703 0.002943354 -0.004764983 6 1 -0.000108632 0.000144759 0.000067154 7 1 -0.000829991 -0.001527457 0.001182088 8 1 0.002037756 -0.000071164 -0.002309358 9 6 0.000266028 -0.004407530 0.004587491 10 6 0.008933720 0.001577215 -0.002896341 11 8 -0.003247963 -0.000643964 -0.001490472 12 8 -0.002205431 -0.000142461 0.001074356 13 16 0.001676166 0.003597027 0.005732143 14 6 0.000391506 0.002746204 -0.005155749 15 6 -0.005954675 -0.000765630 0.003995807 16 1 -0.000010796 0.000015553 0.000072456 17 1 0.000021301 -0.000059208 -0.000055640 18 1 -0.000007438 -0.000032316 0.000092149 19 1 0.000102999 0.000094958 -0.000189478 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933720 RMS 0.002593669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020581133 RMS 0.003327141 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07279 0.00200 0.01061 0.01153 0.01304 Eigenvalues --- 0.01673 0.01776 0.01932 0.01966 0.02216 Eigenvalues --- 0.02583 0.02879 0.04338 0.04417 0.04689 Eigenvalues --- 0.05464 0.07121 0.07956 0.08530 0.08543 Eigenvalues --- 0.08678 0.10147 0.10421 0.10697 0.10807 Eigenvalues --- 0.10880 0.13548 0.13979 0.14620 0.15110 Eigenvalues --- 0.17901 0.20250 0.25931 0.26333 0.26855 Eigenvalues --- 0.26935 0.27210 0.27947 0.27963 0.28093 Eigenvalues --- 0.32065 0.36870 0.37827 0.39447 0.45996 Eigenvalues --- 0.50226 0.57759 0.60654 0.75375 0.76458 Eigenvalues --- 0.80360 Eigenvectors required to have negative eigenvalues: R4 D18 R14 D20 D4 1 -0.79874 0.17927 0.17806 -0.17047 -0.16214 D7 D19 R9 D3 R1 1 0.15799 0.15180 -0.13753 -0.13568 0.12981 RFO step: Lambda0=7.606861291D-04 Lambda=-8.78914646D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16302868 RMS(Int)= 0.01187014 Iteration 2 RMS(Cart)= 0.02049754 RMS(Int)= 0.00099052 Iteration 3 RMS(Cart)= 0.00033836 RMS(Int)= 0.00097617 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00097617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64545 -0.00261 0.00000 -0.01699 -0.01633 2.62911 R2 2.06250 0.00008 0.00000 0.00284 0.00284 2.06534 R3 2.82964 -0.00239 0.00000 -0.01945 -0.01926 2.81038 R4 3.53338 -0.00592 0.00000 0.10226 0.10226 3.63564 R5 2.63604 -0.00258 0.00000 -0.00207 -0.00222 2.63382 R6 2.05902 -0.00159 0.00000 0.00230 0.00230 2.06132 R7 2.80701 -0.00229 0.00000 -0.00662 -0.00726 2.79975 R8 2.05052 0.00021 0.00000 0.00102 0.00102 2.05153 R9 2.65849 0.00022 0.00000 0.00532 0.00586 2.66435 R10 2.06081 -0.00003 0.00000 0.00166 0.00166 2.06247 R11 2.81627 -0.00493 0.00000 -0.01039 -0.01094 2.80534 R12 2.52576 0.00066 0.00000 0.00443 0.00443 2.53019 R13 2.52746 0.00033 0.00000 0.00604 0.00604 2.53350 R14 2.79886 0.00283 0.00000 -0.00450 -0.00450 2.79436 R15 2.70542 -0.00201 0.00000 -0.00349 -0.00349 2.70193 R16 2.04054 -0.00001 0.00000 -0.00014 -0.00014 2.04040 R17 2.04022 0.00002 0.00000 -0.00019 -0.00019 2.04003 R18 2.04325 -0.00004 0.00000 -0.00062 -0.00062 2.04263 R19 2.04348 -0.00001 0.00000 -0.00128 -0.00128 2.04221 A1 2.09747 -0.00004 0.00000 0.00519 0.00530 2.10276 A2 2.10288 0.00297 0.00000 0.02110 0.01952 2.12240 A3 1.68069 -0.00539 0.00000 0.03149 0.03230 1.71300 A4 2.03649 -0.00191 0.00000 -0.00678 -0.00749 2.02900 A5 1.73979 0.00594 0.00000 -0.03064 -0.03111 1.70869 A6 1.57513 -0.00348 0.00000 -0.06287 -0.06325 1.51188 A7 2.13348 -0.00167 0.00000 -0.02243 -0.02130 2.11218 A8 2.01678 0.00238 0.00000 0.04518 0.04229 2.05906 A9 2.04721 -0.00078 0.00000 -0.01593 -0.01422 2.03299 A10 2.09982 0.00233 0.00000 0.01127 0.01161 2.11142 A11 2.07493 -0.00456 0.00000 -0.01463 -0.01525 2.05969 A12 2.09674 0.00190 0.00000 0.00380 0.00417 2.10091 A13 2.07257 0.00061 0.00000 0.01314 0.01155 2.08412 A14 2.11007 -0.00052 0.00000 -0.00670 -0.00597 2.10410 A15 2.09248 -0.00021 0.00000 -0.00583 -0.00492 2.08756 A16 1.98412 -0.00301 0.00000 0.01372 0.00889 1.99301 A17 2.13211 0.00262 0.00000 -0.00153 0.00016 2.13227 A18 2.15360 0.00077 0.00000 -0.00347 -0.00175 2.15185 A19 1.97615 0.00109 0.00000 0.03136 0.02764 2.00378 A20 2.13823 0.00026 0.00000 -0.01263 -0.01177 2.12646 A21 2.15601 -0.00134 0.00000 -0.00853 -0.00774 2.14828 A22 2.06670 -0.02058 0.00000 -0.03006 -0.03006 2.03664 A23 2.24053 0.00014 0.00000 0.01021 0.01021 2.25074 A24 2.15224 0.00007 0.00000 0.00283 0.00281 2.15504 A25 2.15418 -0.00005 0.00000 -0.00144 -0.00147 2.15271 A26 1.97669 -0.00002 0.00000 -0.00124 -0.00126 1.97543 A27 2.14988 0.00001 0.00000 0.00245 0.00240 2.15228 A28 2.15235 0.00012 0.00000 0.00210 0.00205 2.15440 A29 1.98061 -0.00012 0.00000 -0.00412 -0.00416 1.97645 D1 0.02034 -0.00097 0.00000 -0.04007 -0.04002 -0.01968 D2 2.99842 -0.00311 0.00000 -0.03669 -0.03592 2.96251 D3 2.82895 0.00224 0.00000 0.02658 0.02680 2.85575 D4 -0.47615 0.00010 0.00000 0.02996 0.03090 -0.44525 D5 -1.81337 -0.00461 0.00000 -0.02498 -0.02501 -1.83839 D6 1.16471 -0.00675 0.00000 -0.02159 -0.02091 1.14380 D7 0.15255 0.00013 0.00000 0.08646 0.08673 0.23928 D8 3.12840 0.00010 0.00000 0.15148 0.15185 -3.00294 D9 2.97237 0.00355 0.00000 0.15284 0.15298 3.12535 D10 -0.33497 0.00351 0.00000 0.21786 0.21810 -0.11687 D11 -1.54843 0.00824 0.00000 0.08548 0.08615 -1.46228 D12 1.42741 0.00820 0.00000 0.15050 0.15127 1.57869 D13 -1.09648 0.00127 0.00000 0.16849 0.16920 -0.92728 D14 3.05514 0.00136 0.00000 0.16184 0.16288 -3.06517 D15 1.01054 0.00343 0.00000 0.18377 0.18202 1.19256 D16 -3.02362 0.00075 0.00000 -0.02024 -0.02127 -3.04490 D17 -0.01829 -0.00027 0.00000 -0.01553 -0.01591 -0.03421 D18 0.56322 0.00105 0.00000 -0.03406 -0.03555 0.52767 D19 -2.71463 0.00002 0.00000 -0.02935 -0.03019 -2.74482 D20 -0.85981 -0.00067 0.00000 0.15736 0.15722 -0.70260 D21 2.11237 0.00170 0.00000 0.21195 0.21223 2.32460 D22 2.70416 -0.00010 0.00000 0.14701 0.14634 2.85050 D23 -0.60684 0.00227 0.00000 0.20160 0.20135 -0.40549 D24 0.10396 -0.00028 0.00000 -0.05174 -0.05202 0.05194 D25 -2.90278 0.00076 0.00000 -0.05631 -0.05723 -2.96001 D26 3.08234 -0.00237 0.00000 -0.04764 -0.04722 3.03512 D27 0.07560 -0.00133 0.00000 -0.05221 -0.05243 0.02318 D28 0.48504 0.00011 0.00000 -0.17021 -0.16990 0.31513 D29 -2.48887 -0.00003 0.00000 -0.23561 -0.23556 -2.72442 D30 -2.48476 -0.00249 0.00000 -0.22581 -0.22585 -2.71061 D31 0.82452 -0.00263 0.00000 -0.29121 -0.29150 0.53302 D32 -3.03559 -0.00108 0.00000 -0.02553 -0.02527 -3.06086 D33 0.12072 -0.00121 0.00000 -0.03888 -0.03863 0.08208 D34 -0.08000 0.00118 0.00000 0.03609 0.03584 -0.04416 D35 3.07631 0.00105 0.00000 0.02273 0.02248 3.09879 D36 -3.05531 -0.00007 0.00000 -0.02745 -0.02666 -3.08197 D37 0.11622 -0.00028 0.00000 -0.04617 -0.04538 0.07084 D38 -0.09662 0.00014 0.00000 0.04798 0.04719 -0.04943 D39 3.07491 -0.00007 0.00000 0.02927 0.02848 3.10339 D40 2.08236 -0.00299 0.00000 -0.18521 -0.18521 1.89715 Item Value Threshold Converged? Maximum Force 0.020581 0.000450 NO RMS Force 0.003327 0.000300 NO Maximum Displacement 0.523902 0.001800 NO RMS Displacement 0.171190 0.001200 NO Predicted change in Energy=-6.860113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778965 -1.543027 0.197216 2 6 0 0.273170 0.864773 1.003390 3 6 0 0.052605 -1.526094 1.312485 4 1 0 0.380902 -2.449893 1.778741 5 6 0 0.614271 -0.292622 1.700994 6 1 0 1.398633 -0.272364 2.459645 7 1 0 0.758546 1.816762 1.222443 8 1 0 -1.101189 -2.491600 -0.239677 9 6 0 -1.074090 0.935589 0.391089 10 6 0 -1.523714 -0.331593 -0.238109 11 8 0 0.533600 -1.073508 -1.128722 12 8 0 2.703603 0.270308 -0.516471 13 16 0 1.324975 0.149764 -0.875898 14 6 0 -1.861365 2.010563 0.522720 15 6 0 -2.443285 -0.378882 -1.212559 16 1 0 -2.872787 2.057531 0.147693 17 1 0 -2.959826 0.494807 -1.584345 18 1 0 -1.547695 2.919137 1.014154 19 1 0 -2.749871 -1.294376 -1.698116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.748528 0.000000 3 C 1.391266 2.420833 0.000000 4 H 2.160768 3.405846 1.085624 0.000000 5 C 2.401243 1.393759 1.409915 2.171249 0.000000 6 H 3.387492 2.163429 2.167857 2.498207 1.091414 7 H 3.834477 1.090806 3.417769 4.319308 2.167793 8 H 1.092929 3.833968 2.161631 2.504465 3.397721 9 C 2.503642 1.481565 2.859772 3.937521 2.464734 10 C 1.487189 2.490262 2.513157 3.490335 2.886628 11 O 1.923899 2.893209 2.528969 3.220418 2.936595 12 O 3.990716 2.927520 3.687808 4.249992 3.098282 13 S 2.905801 2.269196 3.035859 3.833614 2.709461 14 C 3.729014 2.469841 4.098164 5.147913 3.580748 15 C 2.472380 3.719709 3.731140 4.605757 4.224320 16 H 4.165401 3.471589 4.770432 5.793417 4.482804 17 H 3.476044 4.157584 4.642241 5.580508 4.918096 18 H 4.601005 2.745192 4.733925 5.755916 3.932079 19 H 2.745648 4.593347 4.119622 4.819284 4.886196 6 7 8 9 10 6 H 0.000000 7 H 2.510941 0.000000 8 H 4.296563 4.915118 0.000000 9 C 3.442736 2.196854 3.484856 0.000000 10 C 3.977625 3.457941 2.200945 1.484521 0.000000 11 O 3.777101 3.732592 2.339641 2.988471 2.361391 12 O 3.294648 3.032918 4.709691 3.941729 4.279016 13 S 3.362954 2.739116 3.642506 2.824586 2.958632 14 C 4.426174 2.718658 4.629102 1.338916 2.485672 15 C 5.315709 4.582773 2.685386 2.484797 1.340671 16 H 5.386888 3.794685 4.897265 2.133848 2.770696 17 H 5.994878 4.842717 3.765805 2.766338 2.134878 18 H 4.577769 2.564637 5.572032 2.132364 3.483675 19 H 5.961675 5.524295 2.505702 3.485077 2.135891 11 12 13 14 15 11 O 0.000000 12 O 2.624806 0.000000 13 S 1.478712 1.429802 0.000000 14 C 4.239647 4.994731 3.946069 0.000000 15 C 3.058002 5.234161 3.820025 3.009862 0.000000 16 H 4.799595 5.893336 4.723189 1.079734 2.823272 17 H 3.856323 5.767597 4.356657 2.818485 1.080912 18 H 4.986474 5.237618 4.415196 1.079539 4.078881 19 H 3.339787 5.795248 4.400676 4.079727 1.080689 16 17 18 19 16 H 0.000000 17 H 2.334446 0.000000 18 H 1.802495 3.824093 0.000000 19 H 3.828498 1.805048 5.153187 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546615 -1.361032 0.826663 2 6 0 0.128120 1.289451 0.554487 3 6 0 0.234603 -0.773537 1.816698 4 1 0 0.672717 -1.370630 2.610495 5 6 0 0.603555 0.577528 1.654347 6 1 0 1.350137 1.016208 2.318698 7 1 0 0.467056 2.306717 0.354117 8 1 0 -0.716935 -2.440601 0.822654 9 6 0 -1.193365 0.912300 0.000890 10 6 0 -1.438259 -0.551145 -0.045567 11 8 0 0.732863 -1.289844 -0.608348 12 8 0 2.669868 0.480945 -0.652247 13 16 0 1.335310 0.029540 -0.896225 14 6 0 -2.127874 1.823664 -0.297114 15 6 0 -2.307244 -1.121275 -0.892454 16 1 0 -3.122054 1.569374 -0.632925 17 1 0 -2.927908 -0.557780 -1.574817 18 1 0 -1.962322 2.888114 -0.226799 19 1 0 -2.465022 -2.188568 -0.954764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5214818 0.9537418 0.8974921 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 348.7784749941 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986725 -0.153366 -0.027471 0.045798 Ang= -18.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.958807765988E-02 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001302126 -0.003157841 -0.003406047 2 6 0.000441353 -0.000740792 -0.002239684 3 6 -0.000026199 0.002103388 0.001249929 4 1 -0.000426525 0.000219761 0.000221135 5 6 -0.000217168 -0.000421190 -0.000233110 6 1 0.000114604 0.000136175 -0.000017649 7 1 0.000049679 -0.000330109 0.001268231 8 1 0.001194095 -0.000241562 -0.000550179 9 6 -0.000798170 -0.001251706 0.005803152 10 6 -0.001176250 0.001278883 -0.003622156 11 8 0.002008219 -0.000196741 0.003573457 12 8 0.001742258 -0.000690155 0.000359219 13 16 -0.000352521 0.002522125 -0.002677922 14 6 0.001520400 0.001622570 -0.002696956 15 6 -0.002863569 -0.000850038 0.003060130 16 1 0.000072231 0.000123712 0.000086983 17 1 0.000036506 -0.000097067 -0.000142997 18 1 -0.000128254 0.000069322 0.000057526 19 1 0.000111438 -0.000098735 -0.000093062 ------------------------------------------------------------------- Cartesian Forces: Max 0.005803152 RMS 0.001653758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007567895 RMS 0.001277361 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07267 0.00432 0.01060 0.01172 0.01380 Eigenvalues --- 0.01680 0.01776 0.01931 0.01966 0.02222 Eigenvalues --- 0.02596 0.02881 0.04351 0.04420 0.04713 Eigenvalues --- 0.05521 0.07213 0.08032 0.08531 0.08543 Eigenvalues --- 0.08681 0.10172 0.10462 0.10701 0.10810 Eigenvalues --- 0.10907 0.13885 0.14034 0.14859 0.15416 Eigenvalues --- 0.17995 0.20472 0.25976 0.26342 0.26856 Eigenvalues --- 0.26939 0.27278 0.27948 0.27973 0.28096 Eigenvalues --- 0.32123 0.37017 0.37942 0.39942 0.46081 Eigenvalues --- 0.50263 0.58015 0.60826 0.75419 0.76486 Eigenvalues --- 0.80484 Eigenvectors required to have negative eigenvalues: R4 D18 R14 D20 D7 1 0.80077 -0.18100 -0.17809 0.16622 -0.16129 D4 D19 R9 D3 R1 1 0.15990 -0.15344 0.13744 0.13410 -0.12841 RFO step: Lambda0=8.370499878D-06 Lambda=-3.45200407D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11891506 RMS(Int)= 0.00416169 Iteration 2 RMS(Cart)= 0.00661616 RMS(Int)= 0.00038749 Iteration 3 RMS(Cart)= 0.00002535 RMS(Int)= 0.00038712 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62911 0.00081 0.00000 -0.00090 -0.00097 2.62814 R2 2.06534 0.00008 0.00000 -0.00192 -0.00192 2.06342 R3 2.81038 0.00204 0.00000 -0.00323 -0.00347 2.80691 R4 3.63564 0.00185 0.00000 0.07381 0.07381 3.70946 R5 2.63382 -0.00138 0.00000 -0.00122 -0.00087 2.63295 R6 2.06132 -0.00001 0.00000 0.00372 0.00372 2.06505 R7 2.79975 -0.00008 0.00000 -0.00787 -0.00792 2.79183 R8 2.05153 -0.00022 0.00000 0.00148 0.00148 2.05301 R9 2.66435 -0.00166 0.00000 -0.00187 -0.00157 2.66279 R10 2.06247 0.00007 0.00000 0.00086 0.00086 2.06334 R11 2.80534 0.00213 0.00000 0.00446 0.00420 2.80954 R12 2.53019 0.00035 0.00000 0.00369 0.00369 2.53388 R13 2.53350 -0.00015 0.00000 0.00096 0.00096 2.53446 R14 2.79436 0.00186 0.00000 -0.00440 -0.00440 2.78996 R15 2.70193 0.00171 0.00000 0.00647 0.00647 2.70840 R16 2.04040 -0.00009 0.00000 -0.00090 -0.00090 2.03951 R17 2.04003 0.00005 0.00000 0.00009 0.00009 2.04012 R18 2.04263 -0.00005 0.00000 -0.00066 -0.00066 2.04197 R19 2.04221 0.00009 0.00000 0.00033 0.00033 2.04254 A1 2.10276 -0.00009 0.00000 0.00244 0.00254 2.10531 A2 2.12240 -0.00083 0.00000 -0.01167 -0.01234 2.11006 A3 1.71300 -0.00209 0.00000 -0.02780 -0.02805 1.68494 A4 2.02900 0.00074 0.00000 0.01515 0.01547 2.04446 A5 1.70869 0.00008 0.00000 -0.01578 -0.01593 1.69276 A6 1.51188 0.00286 0.00000 0.02210 0.02203 1.53390 A7 2.11218 -0.00100 0.00000 -0.01826 -0.01796 2.09422 A8 2.05906 0.00023 0.00000 0.00871 0.00787 2.06693 A9 2.03299 0.00043 0.00000 0.00300 0.00334 2.03633 A10 2.11142 -0.00051 0.00000 -0.00228 -0.00196 2.10947 A11 2.05969 0.00101 0.00000 0.00751 0.00683 2.06651 A12 2.10091 -0.00054 0.00000 -0.00483 -0.00450 2.09641 A13 2.08412 -0.00012 0.00000 -0.00144 -0.00169 2.08243 A14 2.10410 -0.00005 0.00000 -0.00089 -0.00076 2.10334 A15 2.08756 0.00015 0.00000 0.00185 0.00198 2.08954 A16 1.99301 0.00030 0.00000 0.01657 0.01469 2.00771 A17 2.13227 -0.00099 0.00000 -0.00979 -0.01007 2.12220 A18 2.15185 0.00082 0.00000 0.00082 0.00058 2.15243 A19 2.00378 -0.00135 0.00000 0.00531 0.00345 2.00723 A20 2.12646 -0.00009 0.00000 -0.01124 -0.01109 2.11537 A21 2.14828 0.00148 0.00000 0.01118 0.01141 2.15969 A22 2.03664 0.00757 0.00000 0.05408 0.05408 2.09072 A23 2.25074 -0.00227 0.00000 -0.02231 -0.02231 2.22843 A24 2.15504 0.00010 0.00000 0.00429 0.00425 2.15930 A25 2.15271 0.00009 0.00000 0.00049 0.00046 2.15317 A26 1.97543 -0.00019 0.00000 -0.00476 -0.00480 1.97063 A27 2.15228 0.00022 0.00000 0.00459 0.00456 2.15684 A28 2.15440 -0.00018 0.00000 -0.00133 -0.00136 2.15304 A29 1.97645 -0.00004 0.00000 -0.00313 -0.00316 1.97329 D1 -0.01968 -0.00038 0.00000 -0.05333 -0.05341 -0.07309 D2 2.96251 -0.00067 0.00000 -0.05099 -0.05115 2.91136 D3 2.85575 -0.00107 0.00000 -0.02447 -0.02435 2.83140 D4 -0.44525 -0.00137 0.00000 -0.02212 -0.02209 -0.46734 D5 -1.83839 0.00090 0.00000 -0.01728 -0.01725 -1.85564 D6 1.14380 0.00060 0.00000 -0.01493 -0.01499 1.12880 D7 0.23928 0.00109 0.00000 0.09234 0.09200 0.33128 D8 -3.00294 0.00163 0.00000 0.14955 0.14888 -2.85405 D9 3.12535 0.00032 0.00000 0.11843 0.11839 -3.03945 D10 -0.11687 0.00085 0.00000 0.17564 0.17528 0.05841 D11 -1.46228 0.00180 0.00000 0.11169 0.11179 -1.35049 D12 1.57869 0.00234 0.00000 0.16890 0.16868 1.74737 D13 -0.92728 -0.00036 0.00000 0.00390 0.00453 -0.92275 D14 -3.06517 0.00025 0.00000 0.01254 0.01226 -3.05291 D15 1.19256 -0.00086 0.00000 -0.00549 -0.00585 1.18671 D16 -3.04490 0.00007 0.00000 -0.02068 -0.02079 -3.06569 D17 -0.03421 -0.00005 0.00000 -0.02475 -0.02477 -0.05898 D18 0.52767 0.00084 0.00000 -0.00469 -0.00474 0.52293 D19 -2.74482 0.00072 0.00000 -0.00876 -0.00873 -2.75355 D20 -0.70260 -0.00084 0.00000 0.07607 0.07592 -0.62668 D21 2.32460 0.00042 0.00000 0.14780 0.14750 2.47211 D22 2.85050 0.00024 0.00000 0.09669 0.09676 2.94725 D23 -0.40549 0.00150 0.00000 0.16842 0.16834 -0.23715 D24 0.05194 0.00042 0.00000 -0.02178 -0.02163 0.03031 D25 -2.96001 0.00055 0.00000 -0.01754 -0.01748 -2.97749 D26 3.03512 0.00012 0.00000 -0.01921 -0.01916 3.01596 D27 0.02318 0.00026 0.00000 -0.01498 -0.01501 0.00817 D28 0.31513 -0.00053 0.00000 -0.11369 -0.11371 0.20143 D29 -2.72442 -0.00097 0.00000 -0.17025 -0.17075 -2.89517 D30 -2.71061 -0.00167 0.00000 -0.18556 -0.18591 -2.89652 D31 0.53302 -0.00211 0.00000 -0.24212 -0.24296 0.29006 D32 -3.06086 -0.00066 0.00000 -0.02820 -0.02781 -3.08867 D33 0.08208 -0.00072 0.00000 -0.04493 -0.04455 0.03754 D34 -0.04416 0.00067 0.00000 0.05104 0.05065 0.00649 D35 3.09879 0.00060 0.00000 0.03431 0.03392 3.13271 D36 -3.08197 -0.00011 0.00000 -0.02400 -0.02394 -3.10591 D37 0.07084 -0.00032 0.00000 -0.04019 -0.04012 0.03072 D38 -0.04943 0.00030 0.00000 0.03751 0.03744 -0.01199 D39 3.10339 0.00009 0.00000 0.02132 0.02125 3.12464 D40 1.89715 0.00012 0.00000 -0.02805 -0.02805 1.86910 Item Value Threshold Converged? Maximum Force 0.007568 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.344957 0.001800 NO RMS Displacement 0.122455 0.001200 NO Predicted change in Energy=-2.325265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760212 -1.556793 0.141531 2 6 0 0.249529 0.838465 1.048379 3 6 0 0.055387 -1.562226 1.268013 4 1 0 0.397695 -2.496704 1.703734 5 6 0 0.585234 -0.336468 1.717795 6 1 0 1.346564 -0.330441 2.500434 7 1 0 0.709139 1.785202 1.342674 8 1 0 -1.015308 -2.489863 -0.365010 9 6 0 -1.068943 0.918738 0.386696 10 6 0 -1.542704 -0.349483 -0.227773 11 8 0 0.615241 -0.964434 -1.127505 12 8 0 2.771168 0.338319 -0.437999 13 16 0 1.399143 0.254025 -0.843680 14 6 0 -1.791939 2.047952 0.395915 15 6 0 -2.562993 -0.421310 -1.095306 16 1 0 -2.777968 2.131558 -0.034850 17 1 0 -3.136967 0.436500 -1.415202 18 1 0 -1.451910 2.967040 0.848863 19 1 0 -2.892639 -1.344797 -1.550034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.753036 0.000000 3 C 1.390752 2.418522 0.000000 4 H 2.159782 3.402175 1.086404 0.000000 5 C 2.405000 1.393300 1.409086 2.168406 0.000000 6 H 3.392177 2.162936 2.168708 2.495552 1.091872 7 H 3.843261 1.092776 3.411486 4.308373 2.158136 8 H 1.091915 3.830829 2.161865 2.505259 3.396604 9 C 2.506725 1.477375 2.862869 3.943457 2.466509 10 C 1.485354 2.500377 2.502402 3.479428 2.883318 11 O 1.962960 2.849326 2.531659 3.226622 2.913928 12 O 4.049438 2.969533 3.728004 4.272908 3.143420 13 S 2.985383 2.289774 3.092522 3.880557 2.751778 14 C 3.758105 2.460926 4.148078 5.211408 3.617150 15 C 2.463556 3.754025 3.707140 4.572478 4.222804 16 H 4.207895 3.465720 4.834190 5.876080 4.524826 17 H 3.470677 4.207038 4.624465 5.552052 4.926249 18 H 4.630748 2.732313 4.791856 5.831324 3.977206 19 H 2.730124 4.625106 4.084057 4.768667 4.877605 6 7 8 9 10 6 H 0.000000 7 H 2.494526 0.000000 8 H 4.295616 4.915901 0.000000 9 C 3.444272 2.196868 3.490917 0.000000 10 C 3.973833 3.477639 2.208667 1.486743 0.000000 11 O 3.754827 3.697445 2.359454 2.945440 2.417521 12 O 3.333335 3.084839 4.726663 3.970323 4.373415 13 S 3.395211 2.756946 3.686140 2.836744 3.065620 14 C 4.464969 2.687150 4.666254 1.340870 2.489739 15 C 5.312461 4.638888 2.684693 2.494844 1.341180 16 H 5.431470 3.765295 4.957167 2.137615 2.778248 17 H 6.001871 4.921119 3.764033 2.784980 2.137623 18 H 4.629527 2.512115 5.607308 2.134433 3.488082 19 H 5.950299 5.580094 2.497965 3.492904 2.135731 11 12 13 14 15 11 O 0.000000 12 O 2.611629 0.000000 13 S 1.476381 1.433225 0.000000 14 C 4.146057 4.943703 3.864941 0.000000 15 C 3.224468 5.427924 4.027148 2.985887 0.000000 16 H 4.721539 5.845609 4.650548 1.079260 2.772709 17 H 4.015526 5.989209 4.575613 2.772368 1.080563 18 H 4.861649 5.138149 4.284116 1.079585 4.061430 19 H 3.553650 6.012338 4.634066 4.063127 1.080866 16 17 18 19 16 H 0.000000 17 H 2.215282 0.000000 18 H 1.799281 3.790652 0.000000 19 H 3.793939 1.803024 5.140267 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634810 -1.519295 0.457740 2 6 0 0.169229 1.081827 0.866265 3 6 0 0.163113 -1.234836 1.560733 4 1 0 0.572448 -2.033295 2.173254 5 6 0 0.587847 0.094484 1.755757 6 1 0 1.335488 0.317355 2.519659 7 1 0 0.548217 2.102038 0.964740 8 1 0 -0.808121 -2.551937 0.148072 9 6 0 -1.142251 0.922487 0.205003 10 6 0 -1.505453 -0.476563 -0.143065 11 8 0 0.706612 -1.082585 -0.907207 12 8 0 2.742753 0.500467 -0.496497 13 16 0 1.387434 0.227025 -0.873953 14 6 0 -1.952591 1.969048 -0.009451 15 6 0 -2.504828 -0.801427 -0.976417 16 1 0 -2.936140 1.885659 -0.445891 17 1 0 -3.140587 -0.073441 -1.459599 18 1 0 -1.692779 2.984202 0.250288 19 1 0 -2.753918 -1.820396 -1.237047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5332917 0.9312095 0.8730928 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 347.6553275453 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992767 -0.117274 0.002293 0.025585 Ang= -13.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.756987275321E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0002 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 0.002623611 -0.000574339 0.001273498 2 6 0.001485220 -0.001017181 0.003938642 3 6 -0.002318414 -0.002045768 -0.001477571 4 1 -0.000132188 0.000124904 -0.000118802 5 6 0.000471888 0.003764485 -0.001819852 6 1 -0.000010327 -0.000081967 -0.000297460 7 1 -0.000136340 -0.000549914 -0.000389665 8 1 0.000215157 0.000236118 -0.000249983 9 6 -0.000508276 0.001312234 -0.001519250 10 6 -0.000952875 0.000231247 -0.000981229 11 8 0.002369157 0.001996880 -0.001003760 12 8 -0.001620723 0.000253805 -0.000465899 13 16 -0.002089906 -0.003261007 0.002141924 14 6 0.000777047 0.000146020 -0.000604410 15 6 -0.000071247 -0.000424363 0.001378005 16 1 0.000116087 -0.000046291 -0.000190529 17 1 -0.000236577 0.000089532 0.000326612 18 1 -0.000060925 -0.000107158 0.000099666 19 1 0.000079632 -0.000047236 -0.000039938 ------------------------------------------------------------------- Cartesian Forces: Max 0.003938642 RMS 0.001327632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008440426 RMS 0.001220627 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07267 0.00263 0.01059 0.01174 0.01369 Eigenvalues --- 0.01688 0.01782 0.01932 0.01967 0.02266 Eigenvalues --- 0.02606 0.02887 0.04349 0.04421 0.04712 Eigenvalues --- 0.05554 0.07277 0.08082 0.08531 0.08546 Eigenvalues --- 0.08683 0.10163 0.10460 0.10702 0.10810 Eigenvalues --- 0.10901 0.13959 0.14138 0.14970 0.15619 Eigenvalues --- 0.18028 0.20600 0.25999 0.26346 0.26856 Eigenvalues --- 0.26940 0.27310 0.27948 0.27977 0.28098 Eigenvalues --- 0.32120 0.37050 0.37974 0.40203 0.46120 Eigenvalues --- 0.50283 0.58103 0.60918 0.75442 0.76505 Eigenvalues --- 0.80605 Eigenvectors required to have negative eigenvalues: R4 D18 R14 D20 D7 1 0.80073 -0.18177 -0.17830 0.16562 -0.16150 D4 D19 R9 D3 R1 1 0.15929 -0.15388 0.13756 0.13327 -0.12733 RFO step: Lambda0=5.167266042D-08 Lambda=-1.75759709D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12218027 RMS(Int)= 0.00410209 Iteration 2 RMS(Cart)= 0.00673692 RMS(Int)= 0.00064725 Iteration 3 RMS(Cart)= 0.00002522 RMS(Int)= 0.00064706 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62814 -0.00204 0.00000 -0.00910 -0.00881 2.61933 R2 2.06342 -0.00014 0.00000 -0.00019 -0.00019 2.06324 R3 2.80691 0.00108 0.00000 0.00345 0.00326 2.81017 R4 3.70946 -0.00168 0.00000 0.00469 0.00469 3.71414 R5 2.63295 -0.00253 0.00000 -0.01183 -0.01155 2.62140 R6 2.06505 -0.00064 0.00000 -0.00142 -0.00142 2.06362 R7 2.79183 0.00123 0.00000 0.00144 0.00112 2.79295 R8 2.05301 -0.00020 0.00000 -0.00131 -0.00131 2.05170 R9 2.66279 0.00227 0.00000 0.00913 0.00972 2.67251 R10 2.06334 -0.00022 0.00000 0.00014 0.00014 2.06348 R11 2.80954 0.00111 0.00000 0.00334 0.00276 2.81230 R12 2.53388 -0.00046 0.00000 0.00108 0.00108 2.53496 R13 2.53446 -0.00088 0.00000 -0.00140 -0.00140 2.53306 R14 2.78996 -0.00413 0.00000 -0.01515 -0.01515 2.77480 R15 2.70840 -0.00167 0.00000 -0.00685 -0.00685 2.70155 R16 2.03951 -0.00003 0.00000 -0.00017 -0.00017 2.03933 R17 2.04012 -0.00007 0.00000 -0.00027 -0.00027 2.03985 R18 2.04197 0.00010 0.00000 0.00087 0.00087 2.04284 R19 2.04254 0.00003 0.00000 0.00025 0.00025 2.04279 A1 2.10531 0.00006 0.00000 0.00674 0.00732 2.11262 A2 2.11006 -0.00015 0.00000 -0.00968 -0.01097 2.09909 A3 1.68494 -0.00055 0.00000 0.02254 0.02271 1.70765 A4 2.04446 0.00016 0.00000 0.00013 0.00077 2.04523 A5 1.69276 0.00104 0.00000 -0.02663 -0.02671 1.66605 A6 1.53390 -0.00078 0.00000 0.01491 0.01496 1.54886 A7 2.09422 0.00029 0.00000 -0.00152 -0.00132 2.09290 A8 2.06693 -0.00002 0.00000 0.02334 0.02123 2.08817 A9 2.03633 0.00001 0.00000 -0.00098 -0.00047 2.03586 A10 2.10947 -0.00004 0.00000 0.00519 0.00544 2.11491 A11 2.06651 -0.00005 0.00000 -0.00383 -0.00433 2.06218 A12 2.09641 0.00004 0.00000 -0.00160 -0.00132 2.09510 A13 2.08243 0.00067 0.00000 0.00892 0.00835 2.09078 A14 2.10334 -0.00030 0.00000 -0.00087 -0.00061 2.10273 A15 2.08954 -0.00040 0.00000 -0.00795 -0.00760 2.08194 A16 2.00771 -0.00028 0.00000 0.00597 0.00286 2.01057 A17 2.12220 -0.00009 0.00000 -0.00691 -0.00563 2.11657 A18 2.15243 0.00037 0.00000 0.00230 0.00359 2.15602 A19 2.00723 0.00011 0.00000 0.01125 0.00816 2.01539 A20 2.11537 -0.00025 0.00000 -0.01372 -0.01266 2.10271 A21 2.15969 0.00013 0.00000 0.00433 0.00539 2.16507 A22 2.09072 -0.00844 0.00000 -0.03711 -0.03711 2.05361 A23 2.22843 0.00096 0.00000 0.02054 0.02054 2.24896 A24 2.15930 -0.00012 0.00000 0.00089 0.00089 2.16018 A25 2.15317 0.00004 0.00000 0.00015 0.00015 2.15332 A26 1.97063 0.00008 0.00000 -0.00110 -0.00110 1.96952 A27 2.15684 -0.00011 0.00000 0.00118 0.00118 2.15802 A28 2.15304 -0.00001 0.00000 0.00048 0.00048 2.15352 A29 1.97329 0.00012 0.00000 -0.00165 -0.00165 1.97164 D1 -0.07309 -0.00001 0.00000 -0.01008 -0.01000 -0.08308 D2 2.91136 -0.00034 0.00000 -0.01204 -0.01163 2.89973 D3 2.83140 0.00036 0.00000 -0.02410 -0.02387 2.80753 D4 -0.46734 0.00003 0.00000 -0.02606 -0.02550 -0.49284 D5 -1.85564 -0.00091 0.00000 0.00569 0.00555 -1.85009 D6 1.12880 -0.00124 0.00000 0.00373 0.00392 1.13272 D7 0.33128 0.00030 0.00000 0.10982 0.10987 0.44115 D8 -2.85405 0.00026 0.00000 0.15561 0.15545 -2.69860 D9 -3.03945 0.00064 0.00000 0.09720 0.09746 -2.94199 D10 0.05841 0.00060 0.00000 0.14300 0.14304 0.20145 D11 -1.35049 0.00142 0.00000 0.07490 0.07512 -1.27537 D12 1.74737 0.00138 0.00000 0.12070 0.12071 1.86807 D13 -0.92275 -0.00018 0.00000 0.00125 0.00158 -0.92117 D14 -3.05291 -0.00034 0.00000 -0.00492 -0.00487 -3.05778 D15 1.18671 -0.00043 0.00000 -0.00625 -0.00663 1.18007 D16 -3.06569 0.00042 0.00000 0.00752 0.00695 -3.05874 D17 -0.05898 0.00019 0.00000 0.00774 0.00756 -0.05142 D18 0.52293 -0.00026 0.00000 -0.04362 -0.04443 0.47850 D19 -2.75355 -0.00049 0.00000 -0.04341 -0.04382 -2.79737 D20 -0.62668 0.00086 0.00000 0.12996 0.12984 -0.49683 D21 2.47211 0.00081 0.00000 0.16449 0.16441 2.63652 D22 2.94725 0.00013 0.00000 0.08091 0.08056 3.02781 D23 -0.23715 0.00008 0.00000 0.11544 0.11513 -0.12202 D24 0.03031 -0.00004 0.00000 -0.00432 -0.00440 0.02591 D25 -2.97749 0.00018 0.00000 -0.00507 -0.00552 -2.98301 D26 3.01596 -0.00037 0.00000 -0.00562 -0.00537 3.01059 D27 0.00817 -0.00015 0.00000 -0.00638 -0.00650 0.00167 D28 0.20143 -0.00072 0.00000 -0.15435 -0.15416 0.04727 D29 -2.89517 -0.00067 0.00000 -0.20095 -0.20107 -3.09625 D30 -2.89652 -0.00066 0.00000 -0.18930 -0.18935 -3.08588 D31 0.29006 -0.00061 0.00000 -0.23590 -0.23626 0.05380 D32 -3.08867 -0.00014 0.00000 -0.02769 -0.02768 -3.11635 D33 0.03754 -0.00009 0.00000 -0.03280 -0.03279 0.00475 D34 0.00649 -0.00020 0.00000 0.00982 0.00980 0.01629 D35 3.13271 -0.00015 0.00000 0.00471 0.00469 3.13740 D36 -3.10591 -0.00030 0.00000 -0.04201 -0.04183 3.13545 D37 0.03072 -0.00004 0.00000 -0.03990 -0.03972 -0.00900 D38 -0.01199 -0.00035 0.00000 0.00803 0.00785 -0.00414 D39 3.12464 -0.00009 0.00000 0.01014 0.00996 3.13460 D40 1.86910 0.00000 0.00000 0.03029 0.03029 1.89939 Item Value Threshold Converged? Maximum Force 0.008440 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.431059 0.001800 NO RMS Displacement 0.125444 0.001200 NO Predicted change in Energy=-1.162065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720551 -1.563428 0.083016 2 6 0 0.219664 0.811716 1.122156 3 6 0 0.065842 -1.604867 1.223680 4 1 0 0.422299 -2.547915 1.626629 5 6 0 0.556761 -0.383409 1.740485 6 1 0 1.295731 -0.402005 2.544179 7 1 0 0.659045 1.748456 1.471405 8 1 0 -0.938421 -2.470710 -0.483939 9 6 0 -1.049681 0.914063 0.372040 10 6 0 -1.541285 -0.360515 -0.218318 11 8 0 0.644968 -0.889776 -1.159766 12 8 0 2.730773 0.473261 -0.369007 13 16 0 1.369294 0.330002 -0.780848 14 6 0 -1.697263 2.083038 0.255423 15 6 0 -2.644132 -0.461688 -0.973480 16 1 0 -2.636607 2.199312 -0.262957 17 1 0 -3.280506 0.376804 -1.219598 18 1 0 -1.340272 3.005391 0.687877 19 1 0 -2.988142 -1.392454 -1.402305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.757739 0.000000 3 C 1.386090 2.423601 0.000000 4 H 2.158255 3.403333 1.085711 0.000000 5 C 2.402328 1.387187 1.414232 2.171666 0.000000 6 H 3.386978 2.157124 2.168692 2.491930 1.091946 7 H 3.847010 1.092023 3.414387 4.305688 2.151212 8 H 1.091817 3.833408 2.161987 2.512372 3.397125 9 C 2.515914 1.477967 2.883520 3.965603 2.477242 10 C 1.487080 2.504384 2.492113 3.470478 2.870407 11 O 1.965440 2.878042 2.554908 3.250078 2.945445 12 O 4.032873 2.940032 3.735924 4.294080 3.148042 13 S 2.949372 2.274889 3.075848 3.869775 2.743407 14 C 3.778943 2.458068 4.200799 5.274323 3.656419 15 C 2.455642 3.770222 3.671284 4.529449 4.197314 16 H 4.236647 3.464426 4.897458 5.955133 4.569664 17 H 3.466218 4.233693 4.592893 5.510513 4.905572 18 H 4.650164 2.726575 4.849611 5.901451 4.023765 19 H 2.716133 4.639105 4.033328 4.705384 4.843722 6 7 8 9 10 6 H 0.000000 7 H 2.486100 0.000000 8 H 4.294237 4.916974 0.000000 9 C 3.457047 2.196488 3.493102 0.000000 10 C 3.960022 3.484879 2.210638 1.488202 0.000000 11 O 3.792179 3.726061 2.337352 2.910687 2.438472 12 O 3.363345 3.050459 4.705652 3.877536 4.355269 13 S 3.405444 2.754834 3.641112 2.742575 3.043802 14 C 4.513519 2.672592 4.675374 1.341442 2.493935 15 C 5.282045 4.666174 2.680535 2.499077 1.340438 16 H 5.487271 3.751347 4.974110 2.138556 2.784679 17 H 5.976161 4.964170 3.759640 2.792587 2.138010 18 H 4.690918 2.488186 5.614474 2.134913 3.491550 19 H 5.908239 5.605845 2.491463 3.496563 2.135443 11 12 13 14 15 11 O 0.000000 12 O 2.614144 0.000000 13 S 1.468362 1.429601 0.000000 14 C 4.040598 4.752768 3.681137 0.000000 15 C 3.322068 5.489000 4.095299 2.980335 0.000000 16 H 4.595157 5.639084 4.450818 1.079168 2.754237 17 H 4.125185 6.071926 4.670689 2.755645 1.081025 18 H 4.746292 4.909389 4.081251 1.079442 4.059655 19 H 3.675731 6.103654 4.726555 4.061216 1.081000 16 17 18 19 16 H 0.000000 17 H 2.156688 0.000000 18 H 1.798426 3.783179 0.000000 19 H 3.784504 1.802535 5.140562 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672738 -1.562169 0.180570 2 6 0 0.226392 0.887186 1.073515 3 6 0 0.132718 -1.523231 1.307943 4 1 0 0.518329 -2.434430 1.754922 5 6 0 0.602222 -0.264392 1.749464 6 1 0 1.354287 -0.222070 2.540003 7 1 0 0.648563 1.851498 1.364009 8 1 0 -0.877714 -2.503751 -0.332726 9 6 0 -1.056987 0.919036 0.341184 10 6 0 -1.527077 -0.396843 -0.170895 11 8 0 0.655873 -0.925462 -1.120335 12 8 0 2.720581 0.526722 -0.440708 13 16 0 1.356502 0.329638 -0.820452 14 6 0 -1.734448 2.064554 0.172955 15 6 0 -2.639187 -0.564556 -0.900181 16 1 0 -2.684566 2.130583 -0.334510 17 1 0 -3.299540 0.244278 -1.180066 18 1 0 -1.392943 3.017109 0.548732 19 1 0 -2.967455 -1.525010 -1.272107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5306218 0.9520922 0.8767762 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 348.0834630736 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996545 -0.079529 -0.009107 0.022143 Ang= -9.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.677145183528E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0002 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 -0.000140361 -0.000585452 -0.000329619 2 6 -0.001335497 0.000069624 0.001514105 3 6 0.000894666 0.000830975 0.000003394 4 1 0.000120492 0.000030623 -0.000096546 5 6 -0.000079106 -0.001644756 0.000520076 6 1 -0.000029089 -0.000047237 0.000033388 7 1 0.000045833 0.000248962 -0.000018353 8 1 -0.000354243 -0.000005944 0.000221705 9 6 -0.001088356 0.000942613 -0.001283298 10 6 -0.001789691 -0.000040501 0.000801001 11 8 -0.000069875 -0.000767008 0.000871289 12 8 0.000802791 -0.000213372 0.000071235 13 16 0.003163270 0.001369415 -0.002643647 14 6 -0.000090121 -0.000516414 0.000236571 15 6 -0.000203434 0.000383961 0.000128714 16 1 0.000088777 -0.000085254 -0.000317584 17 1 -0.000001274 0.000020080 0.000245534 18 1 0.000001941 -0.000008761 0.000071866 19 1 0.000063277 0.000018446 -0.000029832 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163270 RMS 0.000821854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012162558 RMS 0.001671754 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 8 9 10 11 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05837 0.00142 0.00979 0.01118 0.01429 Eigenvalues --- 0.01687 0.01779 0.01931 0.01963 0.02214 Eigenvalues --- 0.02558 0.02875 0.04319 0.04416 0.04666 Eigenvalues --- 0.05581 0.07298 0.08102 0.08531 0.08537 Eigenvalues --- 0.08679 0.10188 0.10499 0.10704 0.10812 Eigenvalues --- 0.10944 0.13974 0.14270 0.15016 0.15751 Eigenvalues --- 0.18038 0.20832 0.26022 0.26348 0.26856 Eigenvalues --- 0.26941 0.27341 0.27949 0.27986 0.28100 Eigenvalues --- 0.32176 0.37093 0.38012 0.40303 0.46153 Eigenvalues --- 0.50308 0.58191 0.61070 0.75459 0.76507 Eigenvalues --- 0.80636 Eigenvectors required to have negative eigenvalues: R4 D20 D18 R14 D19 1 0.79837 0.18941 -0.18900 -0.18234 -0.15692 D4 D21 D7 R9 R1 1 0.15399 0.14031 -0.13951 0.13802 -0.12655 RFO step: Lambda0=1.888003720D-04 Lambda=-1.14967972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10135983 RMS(Int)= 0.00239799 Iteration 2 RMS(Cart)= 0.00421910 RMS(Int)= 0.00051876 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00051875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61933 0.00031 0.00000 0.00707 0.00727 2.62660 R2 2.06324 -0.00004 0.00000 -0.00013 -0.00013 2.06311 R3 2.81017 0.00135 0.00000 0.00354 0.00318 2.81335 R4 3.71414 0.00392 0.00000 -0.06414 -0.06414 3.65000 R5 2.62140 0.00109 0.00000 0.00267 0.00297 2.62437 R6 2.06362 0.00023 0.00000 0.00006 0.00006 2.06369 R7 2.79295 0.00083 0.00000 0.00012 0.00004 2.79299 R8 2.05170 -0.00002 0.00000 -0.00082 -0.00082 2.05087 R9 2.67251 -0.00082 0.00000 -0.00747 -0.00696 2.66555 R10 2.06348 0.00001 0.00000 0.00008 0.00008 2.06356 R11 2.81230 -0.00065 0.00000 -0.00138 -0.00188 2.81041 R12 2.53496 -0.00053 0.00000 0.00002 0.00002 2.53498 R13 2.53306 -0.00011 0.00000 -0.00051 -0.00051 2.53255 R14 2.77480 0.00225 0.00000 0.00800 0.00800 2.78280 R15 2.70155 0.00076 0.00000 0.00107 0.00107 2.70263 R16 2.03933 0.00007 0.00000 0.00040 0.00040 2.03973 R17 2.03985 0.00002 0.00000 -0.00038 -0.00038 2.03947 R18 2.04284 -0.00004 0.00000 0.00035 0.00035 2.04319 R19 2.04279 -0.00002 0.00000 -0.00050 -0.00050 2.04230 A1 2.11262 0.00059 0.00000 0.00104 0.00130 2.11392 A2 2.09909 -0.00053 0.00000 -0.01148 -0.01287 2.08623 A3 1.70765 -0.00028 0.00000 -0.01453 -0.01420 1.69345 A4 2.04523 -0.00038 0.00000 0.00013 0.00020 2.04543 A5 1.66605 -0.00244 0.00000 0.01042 0.01031 1.67636 A6 1.54886 0.00407 0.00000 0.04750 0.04745 1.59631 A7 2.09290 0.00005 0.00000 -0.00332 -0.00288 2.09002 A8 2.08817 0.00028 0.00000 0.01420 0.01310 2.10126 A9 2.03586 -0.00024 0.00000 -0.00387 -0.00340 2.03246 A10 2.11491 -0.00033 0.00000 -0.00050 -0.00027 2.11464 A11 2.06218 0.00038 0.00000 -0.00374 -0.00425 2.05794 A12 2.09510 0.00006 0.00000 0.00468 0.00498 2.10008 A13 2.09078 -0.00017 0.00000 -0.00071 -0.00112 2.08966 A14 2.10273 0.00022 0.00000 -0.00149 -0.00128 2.10145 A15 2.08194 0.00002 0.00000 0.00220 0.00243 2.08437 A16 2.01057 -0.00037 0.00000 -0.00068 -0.00285 2.00772 A17 2.11657 0.00066 0.00000 0.00094 0.00200 2.11857 A18 2.15602 -0.00029 0.00000 -0.00019 0.00088 2.15690 A19 2.01539 0.00042 0.00000 -0.00165 -0.00414 2.01125 A20 2.10271 0.00050 0.00000 0.00053 0.00172 2.10443 A21 2.16507 -0.00092 0.00000 0.00109 0.00229 2.16736 A22 2.05361 0.01216 0.00000 0.05080 0.05080 2.10440 A23 2.24896 -0.00084 0.00000 -0.00905 -0.00905 2.23991 A24 2.16018 -0.00018 0.00000 -0.00131 -0.00132 2.15886 A25 2.15332 0.00006 0.00000 0.00052 0.00051 2.15383 A26 1.96952 0.00013 0.00000 0.00091 0.00090 1.97043 A27 2.15802 -0.00017 0.00000 -0.00200 -0.00200 2.15602 A28 2.15352 0.00006 0.00000 0.00126 0.00126 2.15478 A29 1.97164 0.00011 0.00000 0.00075 0.00074 1.97238 D1 -0.08308 0.00031 0.00000 0.01580 0.01593 -0.06716 D2 2.89973 0.00114 0.00000 0.01940 0.01974 2.91947 D3 2.80753 -0.00126 0.00000 -0.03264 -0.03239 2.77514 D4 -0.49284 -0.00043 0.00000 -0.02904 -0.02857 -0.52141 D5 -1.85009 0.00326 0.00000 0.01239 0.01239 -1.83770 D6 1.13272 0.00408 0.00000 0.01599 0.01620 1.14893 D7 0.44115 0.00043 0.00000 0.11203 0.11197 0.55312 D8 -2.69860 0.00079 0.00000 0.12700 0.12697 -2.57163 D9 -2.94199 -0.00094 0.00000 0.06562 0.06577 -2.87621 D10 0.20145 -0.00059 0.00000 0.08060 0.08077 0.28222 D11 -1.27537 -0.00160 0.00000 0.10175 0.10194 -1.17342 D12 1.86807 -0.00125 0.00000 0.11672 0.11694 1.98501 D13 -0.92117 0.00099 0.00000 0.05046 0.05103 -0.87015 D14 -3.05778 0.00099 0.00000 0.04997 0.05031 -3.00747 D15 1.18007 0.00104 0.00000 0.04502 0.04411 1.22419 D16 -3.05874 -0.00024 0.00000 0.01395 0.01378 -3.04496 D17 -0.05142 0.00043 0.00000 0.01416 0.01419 -0.03723 D18 0.47850 -0.00042 0.00000 -0.00522 -0.00556 0.47294 D19 -2.79737 0.00025 0.00000 -0.00500 -0.00514 -2.80251 D20 -0.49683 0.00048 0.00000 0.08924 0.08937 -0.40746 D21 2.63652 0.00007 0.00000 0.09849 0.09871 2.73523 D22 3.02781 0.00025 0.00000 0.07074 0.07070 3.09851 D23 -0.12202 -0.00017 0.00000 0.07999 0.08004 -0.04199 D24 0.02591 0.00061 0.00000 -0.02284 -0.02279 0.00312 D25 -2.98301 -0.00007 0.00000 -0.02277 -0.02292 -3.00593 D26 3.01059 0.00138 0.00000 -0.01976 -0.01950 2.99109 D27 0.00167 0.00070 0.00000 -0.01969 -0.01963 -0.01796 D28 0.04727 -0.00053 0.00000 -0.13610 -0.13581 -0.08855 D29 -3.09625 -0.00089 0.00000 -0.15167 -0.15142 3.03552 D30 -3.08588 -0.00010 0.00000 -0.14559 -0.14539 3.05192 D31 0.05380 -0.00047 0.00000 -0.16117 -0.16100 -0.10720 D32 -3.11635 -0.00002 0.00000 -0.02419 -0.02424 -3.14059 D33 0.00475 0.00017 0.00000 -0.01686 -0.01691 -0.01216 D34 0.01629 -0.00048 0.00000 -0.01415 -0.01410 0.00219 D35 3.13740 -0.00028 0.00000 -0.00682 -0.00677 3.13063 D36 3.13545 -0.00036 0.00000 -0.02500 -0.02505 3.11040 D37 -0.00900 -0.00024 0.00000 -0.01806 -0.01811 -0.02711 D38 -0.00414 0.00002 0.00000 -0.00869 -0.00864 -0.01278 D39 3.13460 0.00014 0.00000 -0.00175 -0.00170 3.13290 D40 1.89939 0.00026 0.00000 -0.06847 -0.06847 1.83092 Item Value Threshold Converged? Maximum Force 0.012163 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.357507 0.001800 NO RMS Displacement 0.100757 0.001200 NO Predicted change in Energy=-5.994822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683938 -1.542680 0.010692 2 6 0 0.180191 0.806450 1.149571 3 6 0 0.088898 -1.612759 1.163832 4 1 0 0.466668 -2.562053 1.529829 5 6 0 0.528451 -0.401981 1.738687 6 1 0 1.239685 -0.428389 2.566873 7 1 0 0.593803 1.738713 1.539956 8 1 0 -0.879919 -2.431597 -0.592079 9 6 0 -1.057767 0.919277 0.350087 10 6 0 -1.561672 -0.361320 -0.213770 11 8 0 0.680360 -0.810525 -1.144006 12 8 0 2.814065 0.416875 -0.267965 13 16 0 1.460876 0.366924 -0.728147 14 6 0 -1.661961 2.101950 0.161044 15 6 0 -2.725566 -0.490804 -0.865407 16 1 0 -2.566523 2.227028 -0.414438 17 1 0 -3.411986 0.328109 -1.030414 18 1 0 -1.299192 3.028161 0.579727 19 1 0 -3.076955 -1.426100 -1.277401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.749942 0.000000 3 C 1.389934 2.420973 0.000000 4 H 2.161201 3.401981 1.085276 0.000000 5 C 2.399386 1.388758 1.410549 2.171025 0.000000 6 H 3.387629 2.157800 2.166925 2.495102 1.091990 7 H 3.839116 1.092057 3.410096 4.302656 2.150891 8 H 1.091749 3.826504 2.166178 2.516507 3.396369 9 C 2.513200 1.477987 2.896244 3.979366 2.487975 10 C 1.488762 2.501294 2.487622 3.463744 2.860482 11 O 1.931499 2.850487 2.513866 3.203577 2.915460 12 O 4.019145 3.016367 3.687274 4.197183 3.149795 13 S 2.965249 2.314986 3.062851 3.829597 2.746980 14 C 3.776568 2.459477 4.227310 5.306369 3.681919 15 C 2.458096 3.766488 3.646615 4.496397 4.168672 16 H 4.235040 3.465344 4.928099 5.992973 4.596358 17 H 3.467852 4.229052 4.564851 5.472827 4.871139 18 H 4.647035 2.729340 4.879150 5.938977 4.055779 19 H 2.720166 4.635027 4.002135 4.661351 4.810880 6 7 8 9 10 6 H 0.000000 7 H 2.483557 0.000000 8 H 4.299365 4.910083 0.000000 9 C 3.465347 2.194298 3.485350 0.000000 10 C 3.947666 3.483068 2.212228 1.487207 0.000000 11 O 3.772200 3.702669 2.316672 2.871518 2.468569 12 O 3.351037 3.153632 4.675934 3.952907 4.444726 13 S 3.396852 2.788890 3.650966 2.794860 3.151304 14 C 4.539843 2.668672 4.661741 1.341455 2.493640 15 C 5.244774 4.666340 2.692174 2.499462 1.340167 16 H 5.516038 3.747769 4.957719 2.138003 2.783799 17 H 5.928811 4.964166 3.770872 2.792420 2.136792 18 H 4.726773 2.483575 5.599811 2.135044 3.491005 19 H 5.865769 5.606069 2.511505 3.496660 2.135685 11 12 13 14 15 11 O 0.000000 12 O 2.612787 0.000000 13 S 1.472593 1.430169 0.000000 14 C 3.958804 4.801909 3.681451 0.000000 15 C 3.432226 5.645204 4.275609 2.984499 0.000000 16 H 4.505691 5.678806 4.447285 1.079378 2.759580 17 H 4.249316 6.273190 4.882381 2.762005 1.081211 18 H 4.650311 4.945329 4.051011 1.079243 4.062767 19 H 3.809743 6.254569 4.910043 4.064292 1.080737 16 17 18 19 16 H 0.000000 17 H 2.167977 0.000000 18 H 1.798974 3.787708 0.000000 19 H 3.788218 1.802914 5.142938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672197 -1.549016 0.046896 2 6 0 0.182943 0.834729 1.118659 3 6 0 0.128520 -1.584791 1.182454 4 1 0 0.529075 -2.520978 1.557865 5 6 0 0.563157 -0.356500 1.722860 6 1 0 1.293993 -0.355996 2.534230 7 1 0 0.591512 1.780534 1.480753 8 1 0 -0.868869 -2.452540 -0.533517 9 6 0 -1.075040 0.913488 0.346830 10 6 0 -1.572691 -0.385323 -0.179684 11 8 0 0.653360 -0.820154 -1.154082 12 8 0 2.788320 0.455525 -0.353307 13 16 0 1.425588 0.376635 -0.780063 14 6 0 -1.701288 2.083199 0.149111 15 6 0 -2.749507 -0.544771 -0.800755 16 1 0 -2.620922 2.183545 -0.407002 17 1 0 -3.451895 0.260569 -0.965369 18 1 0 -1.342786 3.022775 0.540820 19 1 0 -3.096339 -1.493130 -1.185872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5769243 0.9319864 0.8485295 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 347.5454893116 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 -0.020859 0.003736 0.005091 Ang= -2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.659424140855E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0002 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 0.000379492 0.000084507 -0.000128309 2 6 0.001751098 0.000841816 0.000170437 3 6 -0.000430803 -0.000353070 0.000568573 4 1 0.000080731 0.000050636 -0.000044638 5 6 -0.000249009 0.000147596 0.000400910 6 1 0.000019203 -0.000004145 -0.000066067 7 1 -0.000276532 -0.000100851 -0.000057063 8 1 0.000217842 0.000167106 -0.000174989 9 6 0.001565182 -0.000051512 -0.000225002 10 6 -0.000349391 -0.000005624 -0.000732607 11 8 0.000100852 -0.000781701 -0.001408101 12 8 -0.000819243 0.000289386 0.000372564 13 16 -0.002179913 -0.000137388 0.001074823 14 6 -0.000273011 -0.000339278 -0.000132110 15 6 0.000315349 0.000311158 0.000265304 16 1 0.000030324 -0.000089603 0.000089606 17 1 0.000083404 0.000005932 0.000056531 18 1 0.000011243 -0.000014060 -0.000016916 19 1 0.000023183 -0.000020905 -0.000012947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179913 RMS 0.000564285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008912851 RMS 0.001242093 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05999 0.00151 0.00290 0.00958 0.01104 Eigenvalues --- 0.01676 0.01795 0.01924 0.01945 0.02132 Eigenvalues --- 0.02656 0.02900 0.04291 0.04415 0.04650 Eigenvalues --- 0.05582 0.07369 0.08081 0.08531 0.08537 Eigenvalues --- 0.08682 0.10200 0.10514 0.10704 0.10813 Eigenvalues --- 0.10961 0.14001 0.14662 0.15032 0.15826 Eigenvalues --- 0.18008 0.23098 0.26067 0.26348 0.26856 Eigenvalues --- 0.26941 0.27379 0.27950 0.28035 0.28108 Eigenvalues --- 0.32372 0.37131 0.38075 0.40354 0.46168 Eigenvalues --- 0.50404 0.58203 0.61685 0.75480 0.76608 Eigenvalues --- 0.82466 Eigenvectors required to have negative eigenvalues: R4 D18 R14 D20 D19 1 -0.79298 0.19294 0.18136 -0.17729 0.15944 D7 D4 R9 R1 D3 1 0.15722 -0.15690 -0.13944 0.12961 -0.12872 RFO step: Lambda0=6.315718668D-05 Lambda=-3.71845793D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02160598 RMS(Int)= 0.00027539 Iteration 2 RMS(Cart)= 0.00047416 RMS(Int)= 0.00001261 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62660 0.00083 0.00000 -0.00234 -0.00234 2.62426 R2 2.06311 -0.00008 0.00000 -0.00037 -0.00037 2.06273 R3 2.81335 -0.00043 0.00000 -0.00017 -0.00018 2.81317 R4 3.65000 -0.00231 0.00000 0.01995 0.01995 3.66996 R5 2.62437 -0.00017 0.00000 -0.00130 -0.00129 2.62308 R6 2.06369 -0.00021 0.00000 -0.00066 -0.00066 2.06302 R7 2.79299 0.00030 0.00000 -0.00027 -0.00026 2.79273 R8 2.05087 -0.00003 0.00000 0.00024 0.00024 2.05112 R9 2.66555 0.00046 0.00000 0.00267 0.00267 2.66822 R10 2.06356 -0.00004 0.00000 -0.00004 -0.00004 2.06352 R11 2.81041 0.00078 0.00000 0.00145 0.00145 2.81186 R12 2.53498 -0.00028 0.00000 -0.00025 -0.00025 2.53474 R13 2.53255 -0.00055 0.00000 -0.00064 -0.00064 2.53191 R14 2.78280 -0.00106 0.00000 -0.00153 -0.00153 2.78127 R15 2.70263 -0.00065 0.00000 -0.00086 -0.00086 2.70177 R16 2.03973 -0.00008 0.00000 -0.00016 -0.00016 2.03957 R17 2.03947 -0.00001 0.00000 0.00010 0.00010 2.03957 R18 2.04319 -0.00006 0.00000 -0.00007 -0.00007 2.04312 R19 2.04230 0.00002 0.00000 0.00020 0.00020 2.04249 A1 2.11392 -0.00051 0.00000 0.00260 0.00260 2.11652 A2 2.08623 -0.00013 0.00000 0.00100 0.00096 2.08719 A3 1.69345 0.00132 0.00000 0.00584 0.00585 1.69930 A4 2.04543 0.00084 0.00000 -0.00028 -0.00031 2.04512 A5 1.67636 0.00114 0.00000 -0.01109 -0.01110 1.66526 A6 1.59631 -0.00319 0.00000 -0.00648 -0.00649 1.58983 A7 2.09002 0.00051 0.00000 0.00279 0.00279 2.09281 A8 2.10126 -0.00080 0.00000 -0.00309 -0.00310 2.09816 A9 2.03246 0.00024 0.00000 0.00072 0.00072 2.03318 A10 2.11464 -0.00013 0.00000 -0.00012 -0.00012 2.11453 A11 2.05794 0.00059 0.00000 0.00224 0.00223 2.06016 A12 2.10008 -0.00051 0.00000 -0.00279 -0.00279 2.09729 A13 2.08966 -0.00012 0.00000 0.00159 0.00159 2.09124 A14 2.10145 -0.00003 0.00000 -0.00017 -0.00017 2.10128 A15 2.08437 0.00008 0.00000 -0.00173 -0.00173 2.08264 A16 2.00772 0.00120 0.00000 0.00260 0.00257 2.01029 A17 2.11857 -0.00004 0.00000 0.00191 0.00192 2.12049 A18 2.15690 -0.00116 0.00000 -0.00451 -0.00450 2.15239 A19 2.01125 -0.00076 0.00000 0.00147 0.00143 2.01269 A20 2.10443 0.00076 0.00000 0.00144 0.00146 2.10589 A21 2.16736 0.00000 0.00000 -0.00296 -0.00294 2.16442 A22 2.10440 -0.00891 0.00000 -0.02349 -0.02349 2.08091 A23 2.23991 0.00104 0.00000 0.00445 0.00445 2.24436 A24 2.15886 -0.00009 0.00000 -0.00039 -0.00039 2.15847 A25 2.15383 0.00004 0.00000 0.00004 0.00004 2.15387 A26 1.97043 0.00005 0.00000 0.00035 0.00035 1.97078 A27 2.15602 -0.00010 0.00000 -0.00031 -0.00031 2.15571 A28 2.15478 0.00002 0.00000 -0.00022 -0.00022 2.15456 A29 1.97238 0.00007 0.00000 0.00053 0.00053 1.97291 D1 -0.06716 -0.00015 0.00000 -0.00003 -0.00003 -0.06719 D2 2.91947 -0.00056 0.00000 -0.00516 -0.00515 2.91432 D3 2.77514 0.00075 0.00000 0.01279 0.01280 2.78795 D4 -0.52141 0.00033 0.00000 0.00767 0.00769 -0.51373 D5 -1.83770 -0.00223 0.00000 0.00883 0.00883 -1.82887 D6 1.14893 -0.00264 0.00000 0.00371 0.00372 1.15264 D7 0.55312 -0.00011 0.00000 -0.01796 -0.01795 0.53517 D8 -2.57163 -0.00027 0.00000 -0.01495 -0.01494 -2.58657 D9 -2.87621 0.00053 0.00000 -0.00515 -0.00515 -2.88136 D10 0.28222 0.00037 0.00000 -0.00214 -0.00214 0.28008 D11 -1.17342 0.00023 0.00000 -0.02107 -0.02106 -1.19449 D12 1.98501 0.00007 0.00000 -0.01806 -0.01805 1.96696 D13 -0.87015 -0.00147 0.00000 -0.03412 -0.03411 -0.90426 D14 -3.00747 -0.00146 0.00000 -0.03561 -0.03557 -3.04304 D15 1.22419 -0.00198 0.00000 -0.03354 -0.03359 1.19059 D16 -3.04496 0.00015 0.00000 -0.00172 -0.00172 -3.04669 D17 -0.03723 -0.00048 0.00000 -0.00451 -0.00451 -0.04173 D18 0.47294 0.00025 0.00000 -0.00315 -0.00315 0.46979 D19 -2.80251 -0.00037 0.00000 -0.00593 -0.00594 -2.80844 D20 -0.40746 0.00009 0.00000 -0.00715 -0.00714 -0.41460 D21 2.73523 -0.00010 0.00000 -0.01461 -0.01461 2.72062 D22 3.09851 0.00012 0.00000 -0.00900 -0.00899 3.08952 D23 -0.04199 -0.00006 0.00000 -0.01646 -0.01647 -0.05845 D24 0.00312 -0.00082 0.00000 0.00239 0.00239 0.00551 D25 -3.00593 -0.00019 0.00000 0.00504 0.00503 -3.00090 D26 2.99109 -0.00120 0.00000 -0.00244 -0.00243 2.98866 D27 -0.01796 -0.00057 0.00000 0.00020 0.00021 -0.01775 D28 -0.08855 -0.00029 0.00000 0.01674 0.01675 -0.07179 D29 3.03552 -0.00012 0.00000 0.01366 0.01368 3.04920 D30 3.05192 -0.00010 0.00000 0.02439 0.02439 3.07631 D31 -0.10720 0.00008 0.00000 0.02131 0.02132 -0.08588 D32 -3.14059 0.00016 0.00000 0.00577 0.00577 -3.13483 D33 -0.01216 0.00012 0.00000 0.00583 0.00583 -0.00633 D34 0.00219 -0.00004 0.00000 -0.00235 -0.00234 -0.00014 D35 3.13063 -0.00009 0.00000 -0.00229 -0.00228 3.12835 D36 3.11040 0.00008 0.00000 -0.00008 -0.00008 3.11032 D37 -0.02711 0.00007 0.00000 -0.00149 -0.00149 -0.02860 D38 -0.01278 -0.00009 0.00000 0.00316 0.00316 -0.00962 D39 3.13290 -0.00010 0.00000 0.00175 0.00175 3.13465 D40 1.83092 -0.00122 0.00000 0.03277 0.03277 1.86369 Item Value Threshold Converged? Maximum Force 0.008913 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.093093 0.001800 NO RMS Displacement 0.021872 0.001200 NO Predicted change in Energy=-1.559627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689474 -1.550770 0.024393 2 6 0 0.189530 0.804116 1.152378 3 6 0 0.082172 -1.616104 1.177119 4 1 0 0.458454 -2.564258 1.547953 5 6 0 0.530432 -0.403743 1.745349 6 1 0 1.244941 -0.431850 2.570626 7 1 0 0.607271 1.736472 1.537116 8 1 0 -0.887978 -2.440697 -0.575701 9 6 0 -1.047862 0.916782 0.352255 10 6 0 -1.553382 -0.362376 -0.215428 11 8 0 0.681156 -0.838190 -1.152549 12 8 0 2.776894 0.466137 -0.291176 13 16 0 1.424684 0.364564 -0.744266 14 6 0 -1.659443 2.096559 0.169912 15 6 0 -2.710525 -0.481873 -0.880166 16 1 0 -2.566675 2.218207 -0.401937 17 1 0 -3.386086 0.343783 -1.055797 18 1 0 -1.300507 3.023308 0.590839 19 1 0 -3.066084 -1.414789 -1.294247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755084 0.000000 3 C 1.388698 2.422726 0.000000 4 H 2.160123 3.402167 1.085404 0.000000 5 C 2.401152 1.388075 1.411964 2.170707 0.000000 6 H 3.387809 2.157065 2.167107 2.492306 1.091968 7 H 3.843936 1.091705 3.412491 4.303318 2.151694 8 H 1.091552 3.830939 2.166454 2.517549 3.398285 9 C 2.514906 1.477847 2.893595 3.976974 2.485058 10 C 1.488668 2.503864 2.487178 3.464863 2.861579 11 O 1.942058 2.872552 2.528099 3.212727 2.934157 12 O 4.022836 2.982035 3.708523 4.235665 3.154476 13 S 2.954489 2.305661 3.068730 3.842638 2.754663 14 C 3.776907 2.460559 4.222742 5.301669 3.678188 15 C 2.458742 3.767668 3.649391 4.502722 4.171718 16 H 4.232119 3.465864 4.920543 5.985435 4.591027 17 H 3.468120 4.227644 4.566824 5.478749 4.872815 18 H 4.649346 2.731364 4.876440 5.935562 4.053382 19 H 2.721319 4.637730 4.007455 4.671375 4.816252 6 7 8 9 10 6 H 0.000000 7 H 2.485233 0.000000 8 H 4.299324 4.914114 0.000000 9 C 3.463658 2.194369 3.487024 0.000000 10 C 3.949371 3.484967 2.211782 1.487972 0.000000 11 O 3.787479 3.724063 2.315807 2.886844 2.469363 12 O 3.367962 3.108643 4.686356 3.904593 4.409474 13 S 3.413955 2.784780 3.639548 2.760578 3.110785 14 C 4.537810 2.671498 4.662381 1.341325 2.491204 15 C 5.249398 4.666056 2.692836 2.497908 1.339827 16 H 5.512471 3.750457 4.955159 2.137592 2.778660 17 H 5.932871 4.960815 3.771520 2.788947 2.136278 18 H 4.726201 2.488173 5.602352 2.134995 3.489537 19 H 5.872679 5.607192 2.512557 3.495771 2.135344 11 12 13 14 15 11 O 0.000000 12 O 2.614450 0.000000 13 S 1.471783 1.429713 0.000000 14 C 3.979957 4.748891 3.653405 0.000000 15 C 3.421207 5.599768 4.223136 2.975861 0.000000 16 H 4.522542 5.624566 4.414083 1.079296 2.745875 17 H 4.236611 6.211436 4.820891 2.748797 1.081174 18 H 4.677345 4.893084 4.034611 1.079295 4.054418 19 H 3.793990 6.219681 4.861643 4.056103 1.080841 16 17 18 19 16 H 0.000000 17 H 2.147657 0.000000 18 H 1.799159 3.773713 0.000000 19 H 3.774160 1.803284 5.134931 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678871 -1.553762 0.054023 2 6 0 0.203150 0.824256 1.129922 3 6 0 0.119328 -1.596284 1.189608 4 1 0 0.512902 -2.535800 1.564456 5 6 0 0.568859 -0.372224 1.731125 6 1 0 1.302153 -0.382515 2.540179 7 1 0 0.620660 1.765566 1.492468 8 1 0 -0.882502 -2.453576 -0.529378 9 6 0 -1.053099 0.914643 0.356812 10 6 0 -1.559226 -0.376723 -0.181954 11 8 0 0.657872 -0.844764 -1.163363 12 8 0 2.760165 0.490359 -0.367648 13 16 0 1.399042 0.370217 -0.788349 14 6 0 -1.679817 2.086164 0.172649 15 6 0 -2.729977 -0.515885 -0.818439 16 1 0 -2.600909 2.191674 -0.379924 17 1 0 -3.417147 0.301068 -0.989677 18 1 0 -1.320219 3.021822 0.572789 19 1 0 -3.085985 -1.457584 -1.211730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585682 0.9417842 0.8583943 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 347.7312423267 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002445 -0.001576 0.001426 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644269339273E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0002 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 0.000059525 0.000072745 -0.000104685 2 6 0.000053528 0.000041595 -0.000136798 3 6 0.000054378 -0.000004657 -0.000065526 4 1 -0.000043473 -0.000018135 0.000026716 5 6 0.000044197 -0.000006672 0.000024114 6 1 -0.000020990 0.000008233 0.000027716 7 1 -0.000014892 -0.000008216 0.000007553 8 1 0.000007975 -0.000054894 0.000084132 9 6 0.000102863 -0.000145922 0.000040838 10 6 -0.000027874 -0.000027418 0.000136151 11 8 -0.000174252 0.000158873 -0.000003226 12 8 -0.000076602 0.000006203 0.000065952 13 16 -0.000002486 -0.000063299 0.000026122 14 6 0.000043401 0.000075936 -0.000020205 15 6 0.000019603 -0.000051541 -0.000102466 16 1 0.000000275 0.000014948 -0.000007786 17 1 -0.000014143 0.000001700 -0.000002070 18 1 -0.000006669 -0.000000485 0.000004330 19 1 -0.000004364 0.000001007 -0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174252 RMS 0.000061275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480840 RMS 0.000088610 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05708 0.00048 0.00661 0.01089 0.01217 Eigenvalues --- 0.01636 0.01770 0.01916 0.01955 0.02105 Eigenvalues --- 0.02631 0.02905 0.04189 0.04413 0.04592 Eigenvalues --- 0.05724 0.07349 0.08072 0.08531 0.08543 Eigenvalues --- 0.08702 0.10203 0.10515 0.10703 0.10813 Eigenvalues --- 0.10961 0.14019 0.14675 0.15045 0.15832 Eigenvalues --- 0.18042 0.23656 0.26095 0.26349 0.26856 Eigenvalues --- 0.26941 0.27389 0.27950 0.28060 0.28116 Eigenvalues --- 0.32393 0.37138 0.38120 0.40450 0.46173 Eigenvalues --- 0.50414 0.58221 0.61897 0.75481 0.76635 Eigenvalues --- 0.82847 Eigenvectors required to have negative eigenvalues: R4 D18 D20 R14 D4 1 0.78546 -0.19561 0.18558 -0.17990 0.16899 D7 D19 D21 R9 D8 1 -0.16366 -0.15415 0.14243 0.13681 -0.12897 RFO step: Lambda0=7.365603057D-07 Lambda=-5.90245821D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01026472 RMS(Int)= 0.00002457 Iteration 2 RMS(Cart)= 0.00004242 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62426 0.00000 0.00000 -0.00047 -0.00047 2.62379 R2 2.06273 0.00000 0.00000 -0.00010 -0.00010 2.06264 R3 2.81317 -0.00011 0.00000 -0.00028 -0.00028 2.81289 R4 3.66996 -0.00020 0.00000 0.00323 0.00323 3.67319 R5 2.62308 -0.00001 0.00000 -0.00043 -0.00043 2.62265 R6 2.06302 -0.00001 0.00000 -0.00005 -0.00005 2.06298 R7 2.79273 -0.00005 0.00000 -0.00018 -0.00018 2.79254 R8 2.05112 0.00001 0.00000 0.00005 0.00005 2.05117 R9 2.66822 0.00000 0.00000 0.00055 0.00056 2.66878 R10 2.06352 0.00001 0.00000 -0.00002 -0.00002 2.06350 R11 2.81186 0.00003 0.00000 0.00016 0.00015 2.81201 R12 2.53474 0.00007 0.00000 0.00022 0.00022 2.53495 R13 2.53191 0.00006 0.00000 -0.00003 -0.00003 2.53187 R14 2.78127 -0.00006 0.00000 -0.00117 -0.00117 2.78010 R15 2.70177 -0.00005 0.00000 -0.00030 -0.00030 2.70147 R16 2.03957 0.00001 0.00000 -0.00001 -0.00001 2.03956 R17 2.03957 0.00000 0.00000 -0.00004 -0.00004 2.03953 R18 2.04312 0.00001 0.00000 0.00001 0.00001 2.04313 R19 2.04249 0.00000 0.00000 -0.00003 -0.00003 2.04246 A1 2.11652 -0.00011 0.00000 -0.00079 -0.00078 2.11574 A2 2.08719 0.00009 0.00000 -0.00065 -0.00066 2.08653 A3 1.69930 0.00003 0.00000 0.00149 0.00149 1.70078 A4 2.04512 0.00003 0.00000 0.00131 0.00132 2.04644 A5 1.66526 0.00019 0.00000 0.00072 0.00072 1.66598 A6 1.58983 -0.00026 0.00000 -0.00179 -0.00179 1.58804 A7 2.09281 0.00000 0.00000 -0.00005 -0.00005 2.09277 A8 2.09816 0.00001 0.00000 0.00099 0.00097 2.09913 A9 2.03318 -0.00001 0.00000 -0.00006 -0.00005 2.03313 A10 2.11453 0.00000 0.00000 0.00002 0.00002 2.11454 A11 2.06016 0.00000 0.00000 0.00045 0.00045 2.06061 A12 2.09729 -0.00001 0.00000 -0.00014 -0.00014 2.09715 A13 2.09124 -0.00006 0.00000 -0.00013 -0.00014 2.09111 A14 2.10128 0.00002 0.00000 0.00014 0.00014 2.10143 A15 2.08264 0.00004 0.00000 0.00009 0.00009 2.08273 A16 2.01029 0.00006 0.00000 0.00072 0.00069 2.01098 A17 2.12049 -0.00011 0.00000 -0.00056 -0.00055 2.11993 A18 2.15239 0.00005 0.00000 -0.00014 -0.00013 2.15227 A19 2.01269 -0.00010 0.00000 -0.00083 -0.00085 2.01183 A20 2.10589 -0.00003 0.00000 -0.00007 -0.00006 2.10583 A21 2.16442 0.00013 0.00000 0.00089 0.00090 2.16532 A22 2.08091 -0.00048 0.00000 0.00048 0.00048 2.08139 A23 2.24436 0.00006 0.00000 0.00120 0.00120 2.24556 A24 2.15847 0.00002 0.00000 0.00006 0.00006 2.15853 A25 2.15387 0.00000 0.00000 0.00007 0.00007 2.15394 A26 1.97078 -0.00001 0.00000 -0.00014 -0.00014 1.97065 A27 2.15571 0.00001 0.00000 0.00005 0.00005 2.15576 A28 2.15456 0.00000 0.00000 0.00000 0.00000 2.15456 A29 1.97291 -0.00001 0.00000 -0.00004 -0.00004 1.97287 D1 -0.06719 -0.00002 0.00000 -0.00135 -0.00135 -0.06854 D2 2.91432 -0.00003 0.00000 0.00094 0.00094 2.91527 D3 2.78795 0.00003 0.00000 -0.00164 -0.00164 2.78630 D4 -0.51373 0.00002 0.00000 0.00065 0.00065 -0.51307 D5 -1.82887 -0.00024 0.00000 -0.00298 -0.00298 -1.83185 D6 1.15264 -0.00025 0.00000 -0.00068 -0.00068 1.15196 D7 0.53517 0.00001 0.00000 0.00801 0.00801 0.54318 D8 -2.58657 -0.00006 0.00000 0.00882 0.00882 -2.57775 D9 -2.88136 0.00004 0.00000 0.00741 0.00741 -2.87395 D10 0.28008 -0.00003 0.00000 0.00822 0.00822 0.28830 D11 -1.19449 0.00011 0.00000 0.00740 0.00740 -1.18709 D12 1.96696 0.00005 0.00000 0.00821 0.00821 1.97516 D13 -0.90426 -0.00005 0.00000 0.00847 0.00848 -0.89578 D14 -3.04304 0.00001 0.00000 0.00884 0.00884 -3.03421 D15 1.19059 -0.00001 0.00000 0.00767 0.00767 1.19826 D16 -3.04669 0.00002 0.00000 0.00013 0.00013 -3.04655 D17 -0.04173 -0.00002 0.00000 0.00097 0.00097 -0.04076 D18 0.46979 0.00003 0.00000 -0.00254 -0.00255 0.46725 D19 -2.80844 -0.00001 0.00000 -0.00171 -0.00171 -2.81015 D20 -0.41460 0.00000 0.00000 0.01111 0.01111 -0.40349 D21 2.72062 0.00002 0.00000 0.01357 0.01357 2.73419 D22 3.08952 0.00000 0.00000 0.00853 0.00853 3.09805 D23 -0.05845 0.00003 0.00000 0.01099 0.01099 -0.04746 D24 0.00551 -0.00008 0.00000 -0.00348 -0.00348 0.00203 D25 -3.00090 -0.00004 0.00000 -0.00432 -0.00432 -3.00522 D26 2.98866 -0.00009 0.00000 -0.00120 -0.00120 2.98747 D27 -0.01775 -0.00005 0.00000 -0.00203 -0.00203 -0.01978 D28 -0.07179 -0.00002 0.00000 -0.01326 -0.01326 -0.08505 D29 3.04920 0.00005 0.00000 -0.01410 -0.01411 3.03509 D30 3.07631 -0.00005 0.00000 -0.01577 -0.01577 3.06054 D31 -0.08588 0.00002 0.00000 -0.01662 -0.01662 -0.10250 D32 -3.13483 -0.00002 0.00000 -0.00255 -0.00255 -3.13738 D33 -0.00633 -0.00002 0.00000 -0.00261 -0.00261 -0.00894 D34 -0.00014 0.00001 0.00000 0.00012 0.00012 -0.00002 D35 3.12835 0.00001 0.00000 0.00006 0.00006 3.12842 D36 3.11032 0.00003 0.00000 -0.00150 -0.00150 3.10882 D37 -0.02860 0.00003 0.00000 -0.00118 -0.00118 -0.02977 D38 -0.00962 -0.00004 0.00000 -0.00060 -0.00060 -0.01023 D39 3.13465 -0.00003 0.00000 -0.00028 -0.00028 3.13437 D40 1.86369 -0.00018 0.00000 -0.01220 -0.01220 1.85149 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.033131 0.001800 NO RMS Displacement 0.010261 0.001200 NO Predicted change in Energy=-2.588492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687481 -1.550431 0.019807 2 6 0 0.186555 0.802409 1.156950 3 6 0 0.084498 -1.618084 1.171875 4 1 0 0.462794 -2.566742 1.539441 5 6 0 0.528529 -0.406702 1.746211 6 1 0 1.240162 -0.436359 2.573903 7 1 0 0.601163 1.734204 1.546337 8 1 0 -0.882886 -2.438926 -0.583322 9 6 0 -1.046806 0.915802 0.350906 10 6 0 -1.555029 -0.363656 -0.213890 11 8 0 0.679086 -0.825214 -1.156965 12 8 0 2.774963 0.468482 -0.279881 13 16 0 1.424979 0.372418 -0.740256 14 6 0 -1.651477 2.097714 0.158772 15 6 0 -2.716931 -0.485371 -0.869831 16 1 0 -2.554422 2.220980 -0.419469 17 1 0 -3.395854 0.338768 -1.039543 18 1 0 -1.290803 3.024808 0.577390 19 1 0 -3.073523 -1.418822 -1.281765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755520 0.000000 3 C 1.388449 2.422689 0.000000 4 H 2.159933 3.402026 1.085433 0.000000 5 C 2.401514 1.387848 1.412258 2.170910 0.000000 6 H 3.388269 2.156939 2.167421 2.492578 1.091959 7 H 3.844441 1.091680 3.412477 4.303177 2.151442 8 H 1.091500 3.831254 2.165718 2.516608 3.398346 9 C 2.514169 1.477750 2.893858 3.977389 2.485472 10 C 1.488519 2.504401 2.486359 3.464010 2.860955 11 O 1.943769 2.871576 2.530944 3.217190 2.937048 12 O 4.019246 2.979235 3.701345 4.227132 3.149200 13 S 2.955932 2.306075 3.068425 3.842067 2.755571 14 C 3.775918 2.460191 4.224588 5.304106 3.680284 15 C 2.458552 3.767818 3.646863 4.499706 4.169278 16 H 4.231073 3.465602 4.922874 5.988590 4.593416 17 H 3.467936 4.227670 4.564262 5.475611 4.870003 18 H 4.648409 2.730849 4.878659 5.938525 4.056029 19 H 2.721140 4.637813 4.004142 4.667168 4.813294 6 7 8 9 10 6 H 0.000000 7 H 2.485067 0.000000 8 H 4.299498 4.914557 0.000000 9 C 3.464142 2.194229 3.486238 0.000000 10 C 3.948438 3.485482 2.212465 1.488051 0.000000 11 O 3.792808 3.723511 2.317950 2.878109 2.468541 12 O 3.364288 3.108461 4.682410 3.899218 4.409720 13 S 3.416420 2.785973 3.640677 2.756016 3.114372 14 C 4.540480 2.670556 4.660744 1.341439 2.491289 15 C 5.245978 4.666276 2.694844 2.498560 1.339810 16 H 5.515487 3.749542 4.953343 2.137726 2.778740 17 H 5.928782 4.960863 3.773424 2.790043 2.136291 18 H 4.729855 2.486776 5.600539 2.135120 3.489645 19 H 5.868499 5.607411 2.515417 3.496236 2.135312 11 12 13 14 15 11 O 0.000000 12 O 2.614503 0.000000 13 S 1.471164 1.429555 0.000000 14 C 3.963104 4.737107 3.639984 0.000000 15 C 3.425036 5.605245 4.231786 2.977506 0.000000 16 H 4.503196 5.611869 4.399514 1.079289 2.748376 17 H 4.239549 6.218753 4.830231 2.751853 1.081177 18 H 4.659519 4.878541 4.018313 1.079273 4.055816 19 H 3.801318 6.226594 4.872196 4.057510 1.080823 16 17 18 19 16 H 0.000000 17 H 2.152956 0.000000 18 H 1.799055 3.776310 0.000000 19 H 3.776398 1.803245 5.136185 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683575 -1.552741 0.036973 2 6 0 0.206567 0.810274 1.140011 3 6 0 0.117128 -1.610580 1.169810 4 1 0 0.509224 -2.555434 1.532683 5 6 0 0.569176 -0.394046 1.726739 6 1 0 1.301299 -0.415880 2.536611 7 1 0 0.626016 1.746119 1.514208 8 1 0 -0.889422 -2.445324 -0.556571 9 6 0 -1.047001 0.913390 0.364331 10 6 0 -1.562640 -0.371484 -0.181117 11 8 0 0.649649 -0.826967 -1.177113 12 8 0 2.760120 0.481584 -0.359046 13 16 0 1.399615 0.376478 -0.785200 14 6 0 -1.662217 2.091294 0.181275 15 6 0 -2.739856 -0.502336 -0.807321 16 1 0 -2.579864 2.207097 -0.374944 17 1 0 -3.426936 0.317557 -0.964291 18 1 0 -1.295935 3.022324 0.586060 19 1 0 -3.101859 -1.439668 -1.205493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5603882 0.9427205 0.8585044 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 347.7785323467 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004875 -0.000693 0.001859 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644297885867E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0002 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 -0.000008613 -0.000035395 0.000055215 2 6 -0.000042637 0.000012445 -0.000042186 3 6 0.000043888 0.000027610 0.000019469 4 1 0.000010152 0.000004955 -0.000000268 5 6 -0.000025955 -0.000067391 -0.000007229 6 1 0.000017127 -0.000007109 -0.000013867 7 1 0.000000644 0.000005603 0.000008351 8 1 -0.000044067 0.000015991 -0.000009750 9 6 -0.000140608 0.000075856 -0.000007713 10 6 0.000020013 0.000012365 0.000094591 11 8 0.000006659 -0.000121721 -0.000081063 12 8 0.000087643 -0.000001207 -0.000049055 13 16 0.000051454 0.000071134 0.000081751 14 6 -0.000025408 -0.000032282 0.000013593 15 6 0.000045937 0.000045099 -0.000067260 16 1 -0.000002678 -0.000005808 0.000004240 17 1 0.000003123 0.000000075 0.000002401 18 1 0.000003194 0.000001438 -0.000002818 19 1 0.000000131 -0.000001659 0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140608 RMS 0.000044160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249336 RMS 0.000061153 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05615 0.00135 0.00789 0.01086 0.01147 Eigenvalues --- 0.01610 0.01762 0.01911 0.01966 0.02092 Eigenvalues --- 0.02647 0.02905 0.04202 0.04413 0.04591 Eigenvalues --- 0.05834 0.07278 0.08078 0.08530 0.08545 Eigenvalues --- 0.08700 0.10205 0.10517 0.10702 0.10813 Eigenvalues --- 0.10963 0.14019 0.14655 0.15047 0.15813 Eigenvalues --- 0.18066 0.24098 0.26126 0.26355 0.26856 Eigenvalues --- 0.26941 0.27382 0.27950 0.28083 0.28132 Eigenvalues --- 0.32500 0.37147 0.38176 0.40448 0.46150 Eigenvalues --- 0.50420 0.58201 0.62203 0.75482 0.76682 Eigenvalues --- 0.83092 Eigenvectors required to have negative eigenvalues: R4 D18 R14 D20 D4 1 0.80251 -0.18402 -0.18315 0.17782 0.16193 D7 D19 D21 R9 R1 1 -0.15362 -0.14742 0.13825 0.13773 -0.12740 RFO step: Lambda0=9.726900626D-08 Lambda=-5.47011646D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01200895 RMS(Int)= 0.00003053 Iteration 2 RMS(Cart)= 0.00005430 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62379 -0.00001 0.00000 0.00016 0.00017 2.62395 R2 2.06264 0.00000 0.00000 0.00010 0.00010 2.06273 R3 2.81289 0.00006 0.00000 -0.00001 -0.00002 2.81288 R4 3.67319 0.00011 0.00000 -0.00017 -0.00017 3.67302 R5 2.62265 0.00009 0.00000 0.00029 0.00029 2.62294 R6 2.06298 0.00001 0.00000 0.00004 0.00004 2.06302 R7 2.79254 0.00001 0.00000 0.00018 0.00018 2.79272 R8 2.05117 0.00000 0.00000 0.00002 0.00002 2.05120 R9 2.66878 -0.00003 0.00000 -0.00037 -0.00037 2.66842 R10 2.06350 0.00000 0.00000 -0.00001 -0.00001 2.06350 R11 2.81201 -0.00008 0.00000 -0.00005 -0.00006 2.81195 R12 2.53495 -0.00002 0.00000 -0.00009 -0.00009 2.53486 R13 2.53187 -0.00002 0.00000 0.00011 0.00011 2.53199 R14 2.78010 0.00014 0.00000 0.00050 0.00050 2.78060 R15 2.70147 0.00007 0.00000 0.00025 0.00025 2.70172 R16 2.03956 0.00000 0.00000 0.00002 0.00002 2.03958 R17 2.03953 0.00000 0.00000 0.00003 0.00003 2.03956 R18 2.04313 0.00000 0.00000 -0.00001 -0.00001 2.04311 R19 2.04246 0.00000 0.00000 0.00001 0.00001 2.04247 A1 2.11574 0.00008 0.00000 -0.00066 -0.00066 2.11508 A2 2.08653 -0.00002 0.00000 0.00157 0.00155 2.08808 A3 1.70078 -0.00006 0.00000 -0.00037 -0.00037 1.70041 A4 2.04644 -0.00006 0.00000 -0.00065 -0.00064 2.04579 A5 1.66598 -0.00008 0.00000 0.00187 0.00187 1.66785 A6 1.58804 0.00017 0.00000 -0.00244 -0.00244 1.58560 A7 2.09277 -0.00001 0.00000 0.00009 0.00009 2.09286 A8 2.09913 0.00002 0.00000 -0.00104 -0.00106 2.09807 A9 2.03313 0.00000 0.00000 0.00004 0.00005 2.03318 A10 2.11454 0.00002 0.00000 -0.00017 -0.00017 2.11438 A11 2.06061 -0.00005 0.00000 0.00010 0.00009 2.06070 A12 2.09715 0.00003 0.00000 0.00005 0.00005 2.09720 A13 2.09111 0.00005 0.00000 -0.00028 -0.00028 2.09082 A14 2.10143 -0.00001 0.00000 0.00008 0.00009 2.10151 A15 2.08273 -0.00003 0.00000 0.00018 0.00018 2.08291 A16 2.01098 -0.00009 0.00000 -0.00001 -0.00004 2.01094 A17 2.11993 0.00008 0.00000 -0.00023 -0.00021 2.11972 A18 2.15227 0.00001 0.00000 0.00023 0.00024 2.15251 A19 2.01183 0.00011 0.00000 0.00042 0.00039 2.01222 A20 2.10583 -0.00002 0.00000 0.00003 0.00004 2.10587 A21 2.16532 -0.00009 0.00000 -0.00038 -0.00037 2.16496 A22 2.08139 0.00025 0.00000 -0.00036 -0.00036 2.08104 A23 2.24556 -0.00004 0.00000 -0.00069 -0.00069 2.24487 A24 2.15853 -0.00001 0.00000 0.00001 0.00001 2.15855 A25 2.15394 0.00000 0.00000 -0.00004 -0.00004 2.15390 A26 1.97065 0.00000 0.00000 0.00003 0.00003 1.97068 A27 2.15576 0.00000 0.00000 0.00004 0.00004 2.15579 A28 2.15456 0.00000 0.00000 -0.00005 -0.00005 2.15451 A29 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 D1 -0.06854 0.00002 0.00000 0.00076 0.00076 -0.06778 D2 2.91527 0.00004 0.00000 0.00058 0.00058 2.91584 D3 2.78630 -0.00002 0.00000 0.00170 0.00170 2.78800 D4 -0.51307 0.00000 0.00000 0.00151 0.00152 -0.51156 D5 -1.83185 0.00014 0.00000 -0.00107 -0.00107 -1.83292 D6 1.15196 0.00016 0.00000 -0.00125 -0.00125 1.15070 D7 0.54318 -0.00002 0.00000 -0.01109 -0.01109 0.53210 D8 -2.57775 -0.00002 0.00000 -0.01506 -0.01506 -2.59281 D9 -2.87395 -0.00003 0.00000 -0.01021 -0.01021 -2.88415 D10 0.28830 -0.00003 0.00000 -0.01418 -0.01418 0.27412 D11 -1.18709 -0.00004 0.00000 -0.00942 -0.00942 -1.19650 D12 1.97516 -0.00004 0.00000 -0.01339 -0.01339 1.96177 D13 -0.89578 0.00010 0.00000 -0.00218 -0.00218 -0.89795 D14 -3.03421 0.00005 0.00000 -0.00183 -0.00183 -3.03604 D15 1.19826 0.00010 0.00000 -0.00102 -0.00103 1.19724 D16 -3.04655 -0.00002 0.00000 -0.00024 -0.00024 -3.04679 D17 -0.04076 0.00001 0.00000 -0.00037 -0.00037 -0.04113 D18 0.46725 -0.00002 0.00000 0.00257 0.00257 0.46981 D19 -2.81015 0.00002 0.00000 0.00244 0.00244 -2.80772 D20 -0.40349 -0.00002 0.00000 -0.01205 -0.01205 -0.41553 D21 2.73419 -0.00001 0.00000 -0.01405 -0.01405 2.72014 D22 3.09805 -0.00001 0.00000 -0.00935 -0.00935 3.08870 D23 -0.04746 0.00000 0.00000 -0.01135 -0.01136 -0.05881 D24 0.00203 0.00006 0.00000 0.00259 0.00259 0.00461 D25 -3.00522 0.00002 0.00000 0.00273 0.00272 -3.00250 D26 2.98747 0.00008 0.00000 0.00238 0.00239 2.98985 D27 -0.01978 0.00004 0.00000 0.00252 0.00252 -0.01726 D28 -0.08505 0.00005 0.00000 0.01554 0.01554 -0.06951 D29 3.03509 0.00005 0.00000 0.01967 0.01967 3.05476 D30 3.06054 0.00004 0.00000 0.01759 0.01759 3.07813 D31 -0.10250 0.00004 0.00000 0.02172 0.02172 -0.08078 D32 -3.13738 0.00000 0.00000 0.00234 0.00234 -3.13504 D33 -0.00894 0.00000 0.00000 0.00233 0.00233 -0.00661 D34 -0.00002 0.00001 0.00000 0.00017 0.00017 0.00014 D35 3.12842 0.00001 0.00000 0.00016 0.00016 3.12858 D36 3.10882 0.00000 0.00000 0.00325 0.00325 3.11206 D37 -0.02977 0.00000 0.00000 0.00328 0.00328 -0.02650 D38 -0.01023 0.00000 0.00000 -0.00110 -0.00110 -0.01133 D39 3.13437 0.00000 0.00000 -0.00107 -0.00107 3.13330 D40 1.85149 0.00015 0.00000 0.00286 0.00286 1.85436 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.041109 0.001800 NO RMS Displacement 0.012009 0.001200 NO Predicted change in Energy=-2.694195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690621 -1.551253 0.026560 2 6 0 0.190419 0.804347 1.151787 3 6 0 0.083312 -1.615601 1.177612 4 1 0 0.459282 -2.563693 1.549044 5 6 0 0.532316 -0.403015 1.745024 6 1 0 1.247332 -0.430640 2.569861 7 1 0 0.608323 1.737061 1.535468 8 1 0 -0.890077 -2.442672 -0.570996 9 6 0 -1.048039 0.916137 0.353190 10 6 0 -1.553995 -0.362914 -0.214474 11 8 0 0.675841 -0.834204 -1.155177 12 8 0 2.774489 0.462284 -0.289126 13 16 0 1.423016 0.365324 -0.745332 14 6 0 -1.659799 2.096055 0.171876 15 6 0 -2.708964 -0.481889 -0.883163 16 1 0 -2.567706 2.217985 -0.398849 17 1 0 -3.383508 0.344057 -1.061297 18 1 0 -1.300368 3.022670 0.592653 19 1 0 -3.063736 -1.414762 -1.297987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755217 0.000000 3 C 1.388536 2.422455 0.000000 4 H 2.159923 3.402028 1.085446 0.000000 5 C 2.401488 1.388002 1.412064 2.170776 0.000000 6 H 3.388187 2.157126 2.167356 2.492589 1.091955 7 H 3.844096 1.091701 3.412337 4.303357 2.151655 8 H 1.091551 3.831264 2.165447 2.515946 3.398139 9 C 2.514447 1.477846 2.892978 3.976342 2.484931 10 C 1.488510 2.504426 2.487549 3.465070 2.862505 11 O 1.943677 2.870987 2.530529 3.217272 2.935590 12 O 4.020072 2.978365 3.702886 4.230318 3.148627 13 S 2.955765 2.304581 3.068645 3.843446 2.754190 14 C 3.776675 2.460089 4.222124 5.300976 3.677705 15 C 2.458626 3.768533 3.650876 4.504144 4.173665 16 H 4.232207 3.465558 4.920316 5.985097 4.590857 17 H 3.468035 4.228777 4.568567 5.480503 4.875165 18 H 4.648981 2.730573 4.875480 5.934518 4.052408 19 H 2.721162 4.638465 4.009093 4.673037 4.818208 6 7 8 9 10 6 H 0.000000 7 H 2.485404 0.000000 8 H 4.299043 4.914526 0.000000 9 C 3.463548 2.194364 3.487214 0.000000 10 C 3.950258 3.485372 2.212077 1.488020 0.000000 11 O 3.790168 3.722302 2.319598 2.882815 2.465604 12 O 3.362043 3.105878 4.684791 3.902598 4.407074 13 S 3.413931 2.783421 3.642202 2.759756 3.110424 14 C 4.537172 2.670700 4.663086 1.341392 2.491383 15 C 5.251502 4.666681 2.692669 2.498343 1.339870 16 H 5.512075 3.749671 4.956389 2.137700 2.778965 17 H 5.935498 4.961690 3.771398 2.789707 2.136359 18 H 4.724984 2.486924 5.602890 2.135064 3.489694 19 H 5.874865 5.607716 2.511952 3.496070 2.135345 11 12 13 14 15 11 O 0.000000 12 O 2.614431 0.000000 13 S 1.471432 1.429687 0.000000 14 C 3.975261 4.748120 3.652458 0.000000 15 C 3.413945 5.595766 4.220192 2.976516 0.000000 16 H 4.517575 5.624373 4.413419 1.079300 2.746604 17 H 4.227934 6.207346 4.816944 2.749797 1.081170 18 H 4.672878 4.892603 4.033424 1.079287 4.055134 19 H 3.787067 6.214980 4.858505 4.056769 1.080831 16 17 18 19 16 H 0.000000 17 H 2.148483 0.000000 18 H 1.799094 3.774916 0.000000 19 H 3.775096 1.803253 5.135639 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678958 -1.554398 0.057481 2 6 0 0.205736 0.824807 1.128892 3 6 0 0.122606 -1.595437 1.190549 4 1 0 0.516392 -2.534700 1.565929 5 6 0 0.573213 -0.370907 1.730371 6 1 0 1.307798 -0.380338 2.538247 7 1 0 0.623599 1.766645 1.489643 8 1 0 -0.883908 -2.455903 -0.522835 9 6 0 -1.052309 0.913882 0.358556 10 6 0 -1.559215 -0.377636 -0.179247 11 8 0 0.652155 -0.841250 -1.166219 12 8 0 2.758130 0.486706 -0.368315 13 16 0 1.397228 0.370797 -0.790826 14 6 0 -1.679540 2.085402 0.175649 15 6 0 -2.728497 -0.516699 -0.818538 16 1 0 -2.601843 2.190882 -0.374914 17 1 0 -3.415002 0.300359 -0.991902 18 1 0 -1.319193 3.021117 0.574958 19 1 0 -3.083984 -1.458544 -1.211922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584297 0.9423012 0.8593939 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 347.7752144947 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004918 0.000062 -0.001887 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644098567017E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0002 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 -0.000002949 -0.000000063 0.000006909 2 6 -0.000002452 0.000053856 -0.000072475 3 6 0.000011406 0.000007171 0.000031293 4 1 0.000004618 -0.000001635 -0.000000900 5 6 -0.000008394 -0.000065117 0.000001787 6 1 0.000005047 -0.000002428 -0.000001015 7 1 -0.000019991 0.000006982 0.000034101 8 1 0.000006329 0.000022477 -0.000033795 9 6 -0.000068232 0.000007588 0.000017742 10 6 0.000027107 0.000021304 0.000047347 11 8 -0.000007782 -0.000091756 -0.000054892 12 8 0.000053275 0.000005274 -0.000030174 13 16 -0.000001741 0.000032807 0.000075001 14 6 0.000015058 0.000003813 -0.000028496 15 6 -0.000007428 -0.000001595 0.000006707 16 1 -0.000000920 0.000000463 -0.000000062 17 1 -0.000001569 0.000000914 0.000000494 18 1 -0.000001466 0.000000390 0.000001533 19 1 0.000000084 -0.000000446 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091756 RMS 0.000029213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096181 RMS 0.000027083 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05642 0.00216 0.00806 0.01051 0.01187 Eigenvalues --- 0.01470 0.01730 0.01908 0.01951 0.02045 Eigenvalues --- 0.02532 0.02859 0.04154 0.04414 0.04573 Eigenvalues --- 0.06410 0.07590 0.08119 0.08530 0.08580 Eigenvalues --- 0.08920 0.10207 0.10523 0.10703 0.10814 Eigenvalues --- 0.10962 0.14096 0.14661 0.15068 0.16014 Eigenvalues --- 0.18189 0.24456 0.26141 0.26362 0.26856 Eigenvalues --- 0.26941 0.27375 0.27950 0.28101 0.28164 Eigenvalues --- 0.32472 0.37168 0.38231 0.40419 0.46157 Eigenvalues --- 0.50508 0.58247 0.62326 0.75485 0.76696 Eigenvalues --- 0.83773 Eigenvectors required to have negative eigenvalues: R4 D18 R14 D20 D4 1 0.79391 -0.19275 -0.18291 0.18164 0.15745 D19 D7 D21 R9 R1 1 -0.15709 -0.15349 0.14191 0.13843 -0.12814 RFO step: Lambda0=7.574377445D-10 Lambda=-8.10032670D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00281173 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 0.00001 0.00000 -0.00001 -0.00001 2.62395 R2 2.06273 0.00000 0.00000 -0.00003 -0.00003 2.06270 R3 2.81288 0.00003 0.00000 0.00004 0.00004 2.81291 R4 3.67302 0.00002 0.00000 0.00023 0.00023 3.67325 R5 2.62294 0.00008 0.00000 0.00010 0.00010 2.62304 R6 2.06302 0.00001 0.00000 0.00003 0.00003 2.06305 R7 2.79272 -0.00001 0.00000 0.00000 0.00000 2.79272 R8 2.05120 0.00000 0.00000 -0.00001 -0.00001 2.05119 R9 2.66842 -0.00001 0.00000 -0.00001 -0.00001 2.66841 R10 2.06350 0.00000 0.00000 0.00002 0.00002 2.06351 R11 2.81195 -0.00003 0.00000 -0.00011 -0.00011 2.81184 R12 2.53486 0.00000 0.00000 0.00000 0.00000 2.53486 R13 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R14 2.78060 0.00007 0.00000 0.00015 0.00015 2.78075 R15 2.70172 0.00004 0.00000 0.00002 0.00002 2.70173 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.04311 0.00000 0.00000 0.00001 0.00001 2.04313 R19 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.11508 0.00004 0.00000 0.00053 0.00053 2.11562 A2 2.08808 -0.00002 0.00000 -0.00042 -0.00042 2.08766 A3 1.70041 -0.00002 0.00000 -0.00019 -0.00019 1.70022 A4 2.04579 -0.00003 0.00000 -0.00009 -0.00009 2.04570 A5 1.66785 -0.00005 0.00000 -0.00111 -0.00111 1.66674 A6 1.58560 0.00008 0.00000 0.00121 0.00121 1.58681 A7 2.09286 0.00000 0.00000 -0.00024 -0.00024 2.09262 A8 2.09807 -0.00001 0.00000 0.00023 0.00023 2.09830 A9 2.03318 0.00000 0.00000 -0.00012 -0.00012 2.03306 A10 2.11438 0.00001 0.00000 0.00010 0.00010 2.11448 A11 2.06070 -0.00003 0.00000 -0.00019 -0.00019 2.06051 A12 2.09720 0.00002 0.00000 0.00009 0.00009 2.09728 A13 2.09082 0.00002 0.00000 0.00017 0.00017 2.09099 A14 2.10151 -0.00001 0.00000 -0.00010 -0.00010 2.10141 A15 2.08291 -0.00001 0.00000 -0.00009 -0.00009 2.08283 A16 2.01094 -0.00004 0.00000 -0.00027 -0.00027 2.01067 A17 2.11972 0.00002 0.00000 0.00022 0.00022 2.11994 A18 2.15251 0.00001 0.00000 0.00005 0.00005 2.15256 A19 2.01222 0.00006 0.00000 0.00018 0.00017 2.01240 A20 2.10587 -0.00003 0.00000 -0.00012 -0.00012 2.10576 A21 2.16496 -0.00003 0.00000 -0.00006 -0.00006 2.16489 A22 2.08104 0.00004 0.00000 -0.00033 -0.00033 2.08071 A23 2.24487 -0.00001 0.00000 -0.00008 -0.00008 2.24479 A24 2.15855 0.00000 0.00000 -0.00001 -0.00001 2.15853 A25 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97067 A27 2.15579 0.00000 0.00000 -0.00002 -0.00002 2.15577 A28 2.15451 0.00000 0.00000 0.00002 0.00002 2.15453 A29 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 D1 -0.06778 0.00000 0.00000 -0.00041 -0.00041 -0.06819 D2 2.91584 0.00001 0.00000 -0.00042 -0.00042 2.91543 D3 2.78800 -0.00001 0.00000 -0.00031 -0.00031 2.78769 D4 -0.51156 0.00000 0.00000 -0.00032 -0.00032 -0.51188 D5 -1.83292 0.00006 0.00000 0.00091 0.00091 -1.83201 D6 1.15070 0.00007 0.00000 0.00090 0.00090 1.15161 D7 0.53210 0.00001 0.00000 0.00269 0.00269 0.53478 D8 -2.59281 0.00001 0.00000 0.00316 0.00316 -2.58965 D9 -2.88415 0.00001 0.00000 0.00288 0.00288 -2.88127 D10 0.27412 0.00001 0.00000 0.00335 0.00335 0.27748 D11 -1.19650 -0.00001 0.00000 0.00226 0.00226 -1.19425 D12 1.96177 -0.00001 0.00000 0.00273 0.00273 1.96450 D13 -0.89795 0.00005 0.00000 -0.00011 -0.00011 -0.89806 D14 -3.03604 0.00002 0.00000 -0.00038 -0.00038 -3.03642 D15 1.19724 0.00004 0.00000 -0.00036 -0.00036 1.19688 D16 -3.04679 -0.00002 0.00000 -0.00059 -0.00059 -3.04739 D17 -0.04113 0.00000 0.00000 -0.00076 -0.00076 -0.04189 D18 0.46981 0.00000 0.00000 -0.00014 -0.00014 0.46967 D19 -2.80772 0.00001 0.00000 -0.00031 -0.00031 -2.80803 D20 -0.41553 0.00000 0.00000 0.00248 0.00248 -0.41305 D21 2.72014 0.00001 0.00000 0.00346 0.00346 2.72360 D22 3.08870 0.00002 0.00000 0.00294 0.00294 3.09164 D23 -0.05881 0.00003 0.00000 0.00392 0.00392 -0.05489 D24 0.00461 0.00002 0.00000 -0.00082 -0.00082 0.00379 D25 -3.00250 0.00000 0.00000 -0.00066 -0.00066 -3.00316 D26 2.98985 0.00003 0.00000 -0.00083 -0.00083 2.98902 D27 -0.01726 0.00001 0.00000 -0.00067 -0.00067 -0.01793 D28 -0.06951 0.00000 0.00000 -0.00353 -0.00353 -0.07303 D29 3.05476 0.00000 0.00000 -0.00401 -0.00401 3.05075 D30 3.07813 -0.00001 0.00000 -0.00453 -0.00453 3.07360 D31 -0.08078 -0.00001 0.00000 -0.00502 -0.00502 -0.08580 D32 -3.13504 0.00000 0.00000 -0.00068 -0.00068 -3.13572 D33 -0.00661 -0.00001 0.00000 -0.00081 -0.00081 -0.00742 D34 0.00014 0.00001 0.00000 0.00039 0.00039 0.00053 D35 3.12858 0.00000 0.00000 0.00026 0.00026 3.12883 D36 3.11206 0.00000 0.00000 -0.00061 -0.00061 3.11145 D37 -0.02650 0.00000 0.00000 -0.00051 -0.00051 -0.02701 D38 -0.01133 0.00000 0.00000 -0.00010 -0.00010 -0.01143 D39 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D40 1.85436 0.00010 0.00000 0.00165 0.00165 1.85601 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.009712 0.001800 NO RMS Displacement 0.002812 0.001200 NO Predicted change in Energy=-4.046396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689928 -1.551017 0.025086 2 6 0 0.189387 0.803956 1.152943 3 6 0 0.083627 -1.616237 1.176338 4 1 0 0.460306 -2.564445 1.546738 5 6 0 0.531280 -0.403890 1.745318 6 1 0 1.245552 -0.431909 2.570799 7 1 0 0.606100 1.736415 1.538583 8 1 0 -0.888410 -2.441408 -0.574291 9 6 0 -1.048100 0.916210 0.352914 10 6 0 -1.554335 -0.363006 -0.213971 11 8 0 0.677197 -0.832837 -1.155401 12 8 0 2.775507 0.463491 -0.288202 13 16 0 1.423806 0.366523 -0.743759 14 6 0 -1.658136 2.096586 0.168806 15 6 0 -2.710782 -0.482602 -0.879993 16 1 0 -2.564963 2.218730 -0.403589 17 1 0 -3.386393 0.342901 -1.056158 18 1 0 -1.298348 3.023395 0.588849 19 1 0 -3.065849 -1.415579 -1.294336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755205 0.000000 3 C 1.388532 2.422616 0.000000 4 H 2.159977 3.402146 1.085441 0.000000 5 C 2.401342 1.388053 1.412061 2.170822 0.000000 6 H 3.388087 2.157119 2.167308 2.492593 1.091965 7 H 3.844160 1.091717 3.412400 4.303338 2.151567 8 H 1.091534 3.831106 2.165748 2.516533 3.398174 9 C 2.514551 1.477844 2.893462 3.976867 2.485135 10 C 1.488529 2.504161 2.487261 3.464854 2.861866 11 O 1.943801 2.871498 2.530424 3.216685 2.935891 12 O 4.020651 2.980072 3.703561 4.230315 3.150255 13 S 2.955665 2.304912 3.068256 3.842563 2.754205 14 C 3.776651 2.460236 4.223022 5.302048 3.678494 15 C 2.458563 3.768162 3.649979 4.503210 4.172460 16 H 4.232081 3.465663 4.921196 5.986217 4.591585 17 H 3.467988 4.228345 4.567636 5.479491 4.873820 18 H 4.649004 2.730836 4.876595 5.935855 4.053547 19 H 2.721070 4.638111 4.007953 4.671763 4.816882 6 7 8 9 10 6 H 0.000000 7 H 2.485155 0.000000 8 H 4.299240 4.914468 0.000000 9 C 3.463708 2.194293 3.486949 0.000000 10 C 3.949564 3.485181 2.212023 1.487961 0.000000 11 O 3.790558 3.723393 2.318688 2.882851 2.467137 12 O 3.363984 3.108666 4.684504 3.903326 4.408644 13 S 3.414025 2.784660 3.641366 2.759560 3.111626 14 C 4.538090 2.670726 4.662410 1.341390 2.491362 15 C 5.250058 4.666396 2.692846 2.498249 1.339872 16 H 5.512975 3.749706 4.955488 2.137692 2.778971 17 H 5.933806 4.961306 3.771538 2.789584 2.136357 18 H 4.726380 2.487013 5.602233 2.135068 3.489664 19 H 5.873249 5.607469 2.512376 3.495996 2.135363 11 12 13 14 15 11 O 0.000000 12 O 2.614461 0.000000 13 S 1.471509 1.429696 0.000000 14 C 3.973516 4.746899 3.650242 0.000000 15 C 3.417150 5.598632 4.223079 2.976618 0.000000 16 H 4.515405 5.622703 4.410971 1.079300 2.746893 17 H 4.231427 6.210742 4.820391 2.750058 1.081175 18 H 4.670729 4.890666 4.030500 1.079286 4.055180 19 H 3.790685 6.218091 4.861690 4.056815 1.080833 16 17 18 19 16 H 0.000000 17 H 2.149262 0.000000 18 H 1.799092 3.775053 0.000000 19 H 3.775251 1.803256 5.135653 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679727 -1.554062 0.052969 2 6 0 0.205106 0.821959 1.131277 3 6 0 0.121414 -1.598588 1.186199 4 1 0 0.515158 -2.538937 1.558881 5 6 0 0.571634 -0.375590 1.729795 6 1 0 1.305469 -0.387402 2.538334 7 1 0 0.622539 1.762597 1.495690 8 1 0 -0.884432 -2.453370 -0.530799 9 6 0 -1.051922 0.913814 0.359613 10 6 0 -1.560062 -0.376523 -0.179694 11 8 0 0.652640 -0.838620 -1.168221 12 8 0 2.759303 0.486164 -0.366771 13 16 0 1.398110 0.372041 -0.788861 14 6 0 -1.676599 2.086573 0.175922 15 6 0 -2.730845 -0.514163 -0.816546 16 1 0 -2.597770 2.193932 -0.376170 17 1 0 -3.417738 0.303297 -0.986480 18 1 0 -1.315207 3.021492 0.576147 19 1 0 -3.087327 -1.455140 -1.211110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588862 0.9421787 0.8589564 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 347.7609369241 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000978 0.000116 0.000313 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644062987345E-02 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0002 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 0.000012706 0.000008189 -0.000006290 2 6 -0.000017843 0.000001078 0.000027763 3 6 -0.000011362 -0.000002445 -0.000000260 4 1 0.000001717 0.000001141 -0.000000007 5 6 0.000012189 0.000000403 -0.000008859 6 1 0.000002321 -0.000000387 -0.000002151 7 1 0.000007324 0.000000395 -0.000009723 8 1 -0.000003691 -0.000003396 0.000004263 9 6 0.000016686 -0.000008447 -0.000009076 10 6 0.000003123 -0.000001486 -0.000014763 11 8 -0.000012956 0.000001568 0.000015305 12 8 -0.000009261 0.000000226 0.000004602 13 16 -0.000000406 0.000002921 -0.000004150 14 6 0.000000339 0.000001623 0.000001484 15 6 -0.000000381 -0.000001595 0.000001908 16 1 -0.000000585 -0.000000060 0.000000335 17 1 -0.000000599 -0.000000203 0.000000745 18 1 0.000000340 0.000000146 -0.000000442 19 1 0.000000339 0.000000330 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027763 RMS 0.000007422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028254 RMS 0.000007178 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05618 0.00199 0.00898 0.01115 0.01156 Eigenvalues --- 0.01692 0.01833 0.01904 0.01955 0.02056 Eigenvalues --- 0.02570 0.02859 0.04203 0.04414 0.04603 Eigenvalues --- 0.06499 0.07590 0.08116 0.08530 0.08582 Eigenvalues --- 0.08941 0.10204 0.10523 0.10701 0.10813 Eigenvalues --- 0.10962 0.14095 0.14664 0.15073 0.16013 Eigenvalues --- 0.18228 0.24548 0.26146 0.26367 0.26856 Eigenvalues --- 0.26941 0.27368 0.27950 0.28103 0.28176 Eigenvalues --- 0.32335 0.37178 0.38252 0.40386 0.46145 Eigenvalues --- 0.50518 0.58235 0.62420 0.75486 0.76711 Eigenvalues --- 0.84010 Eigenvectors required to have negative eigenvalues: R4 D18 D20 R14 D19 1 0.79002 -0.20211 0.18452 -0.18251 -0.16361 D7 D4 D21 R9 R1 1 -0.15446 0.15232 0.14095 0.13855 -0.12777 RFO step: Lambda0=2.884583412D-09 Lambda=-3.63336380D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018352 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 0.00000 0.00000 -0.00002 -0.00002 2.62393 R2 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R3 2.81291 -0.00001 0.00000 0.00000 0.00000 2.81291 R4 3.67325 -0.00002 0.00000 -0.00024 -0.00024 3.67301 R5 2.62304 -0.00001 0.00000 -0.00006 -0.00006 2.62298 R6 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R7 2.79272 0.00000 0.00000 -0.00002 -0.00002 2.79270 R8 2.05119 0.00000 0.00000 0.00000 0.00000 2.05118 R9 2.66841 0.00000 0.00000 0.00003 0.00003 2.66844 R10 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R11 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R12 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R13 2.53199 0.00000 0.00000 -0.00001 -0.00001 2.53199 R14 2.78075 0.00000 0.00000 -0.00004 -0.00004 2.78071 R15 2.70173 -0.00001 0.00000 -0.00003 -0.00003 2.70170 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.11562 -0.00001 0.00000 -0.00005 -0.00005 2.11556 A2 2.08766 0.00001 0.00000 0.00003 0.00003 2.08770 A3 1.70022 0.00000 0.00000 0.00001 0.00001 1.70023 A4 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A5 1.66674 0.00002 0.00000 0.00018 0.00018 1.66692 A6 1.58681 -0.00002 0.00000 -0.00008 -0.00008 1.58673 A7 2.09262 0.00000 0.00000 0.00007 0.00007 2.09269 A8 2.09830 0.00000 0.00000 0.00010 0.00010 2.09839 A9 2.03306 0.00000 0.00000 0.00004 0.00004 2.03310 A10 2.11448 0.00000 0.00000 0.00000 0.00000 2.11448 A11 2.06051 0.00000 0.00000 0.00002 0.00002 2.06053 A12 2.09728 0.00000 0.00000 -0.00004 -0.00004 2.09724 A13 2.09099 0.00000 0.00000 0.00002 0.00002 2.09102 A14 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A15 2.08283 0.00000 0.00000 -0.00002 -0.00002 2.08280 A16 2.01067 0.00001 0.00000 0.00006 0.00006 2.01073 A17 2.11994 -0.00001 0.00000 -0.00003 -0.00003 2.11991 A18 2.15256 0.00000 0.00000 -0.00003 -0.00003 2.15253 A19 2.01240 -0.00001 0.00000 -0.00003 -0.00003 2.01237 A20 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A21 2.16489 0.00001 0.00000 0.00001 0.00001 2.16490 A22 2.08071 -0.00003 0.00000 0.00008 0.00008 2.08079 A23 2.24479 0.00000 0.00000 0.00008 0.00008 2.24488 A24 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.06819 0.00000 0.00000 0.00027 0.00027 -0.06792 D2 2.91543 0.00000 0.00000 0.00014 0.00014 2.91557 D3 2.78769 0.00001 0.00000 0.00014 0.00014 2.78783 D4 -0.51188 0.00000 0.00000 0.00001 0.00001 -0.51186 D5 -1.83201 -0.00002 0.00000 0.00006 0.00006 -1.83195 D6 1.15161 -0.00002 0.00000 -0.00007 -0.00007 1.15154 D7 0.53478 0.00000 0.00000 -0.00004 -0.00004 0.53474 D8 -2.58965 0.00000 0.00000 0.00004 0.00004 -2.58961 D9 -2.88127 0.00000 0.00000 -0.00018 -0.00018 -2.88145 D10 0.27748 0.00000 0.00000 -0.00009 -0.00009 0.27738 D11 -1.19425 0.00001 0.00000 -0.00001 -0.00001 -1.19426 D12 1.96450 0.00001 0.00000 0.00007 0.00007 1.96457 D13 -0.89806 -0.00001 0.00000 -0.00011 -0.00011 -0.89817 D14 -3.03642 -0.00001 0.00000 -0.00010 -0.00010 -3.03652 D15 1.19688 -0.00001 0.00000 -0.00009 -0.00009 1.19679 D16 -3.04739 0.00001 0.00000 0.00014 0.00014 -3.04725 D17 -0.04189 0.00000 0.00000 0.00022 0.00022 -0.04168 D18 0.46967 -0.00001 0.00000 -0.00049 -0.00049 0.46917 D19 -2.80803 -0.00001 0.00000 -0.00041 -0.00041 -2.80844 D20 -0.41305 0.00001 0.00000 0.00045 0.00045 -0.41261 D21 2.72360 0.00001 0.00000 0.00044 0.00044 2.72404 D22 3.09164 -0.00001 0.00000 -0.00017 -0.00017 3.09147 D23 -0.05489 -0.00001 0.00000 -0.00018 -0.00018 -0.05507 D24 0.00379 0.00000 0.00000 0.00025 0.00025 0.00404 D25 -3.00316 0.00000 0.00000 0.00017 0.00017 -3.00299 D26 2.98902 -0.00001 0.00000 0.00012 0.00012 2.98914 D27 -0.01793 0.00000 0.00000 0.00004 0.00004 -0.01788 D28 -0.07303 0.00000 0.00000 -0.00018 -0.00018 -0.07322 D29 3.05075 0.00000 0.00000 -0.00027 -0.00027 3.05048 D30 3.07360 0.00000 0.00000 -0.00017 -0.00017 3.07342 D31 -0.08580 0.00000 0.00000 -0.00026 -0.00026 -0.08607 D32 -3.13572 0.00000 0.00000 -0.00001 -0.00001 -3.13573 D33 -0.00742 0.00000 0.00000 -0.00001 -0.00001 -0.00742 D34 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D35 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D36 3.11145 0.00000 0.00000 -0.00007 -0.00007 3.11138 D37 -0.02701 0.00000 0.00000 -0.00008 -0.00008 -0.02709 D38 -0.01143 0.00000 0.00000 0.00002 0.00002 -0.01140 D39 3.13330 0.00000 0.00000 0.00002 0.00002 3.13331 D40 1.85601 -0.00002 0.00000 -0.00012 -0.00012 1.85589 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-1.672449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4885 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9438 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3881 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4778 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0854 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4121 -DE/DX = 0.0 ! ! R10 R(5,6) 1.092 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3399 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4297 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,18) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0812 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(3,1,8) 121.216 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.6144 -DE/DX = 0.0 ! ! A3 A(3,1,11) 97.4152 -DE/DX = 0.0 ! ! A4 A(8,1,10) 117.2102 -DE/DX = 0.0 ! ! A5 A(8,1,11) 95.4972 -DE/DX = 0.0 ! ! A6 A(10,1,11) 90.9177 -DE/DX = 0.0 ! ! A7 A(5,2,7) 119.8984 -DE/DX = 0.0 ! ! A8 A(5,2,9) 120.2237 -DE/DX = 0.0 ! ! A9 A(7,2,9) 116.4856 -DE/DX = 0.0 ! ! A10 A(1,3,4) 121.1509 -DE/DX = 0.0 ! ! A11 A(1,3,5) 118.0584 -DE/DX = 0.0 ! ! A12 A(4,3,5) 120.1655 -DE/DX = 0.0 ! ! A13 A(2,5,3) 119.8052 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.4019 -DE/DX = 0.0 ! ! A15 A(3,5,6) 119.3371 -DE/DX = 0.0 ! ! A16 A(2,9,10) 115.2031 -DE/DX = 0.0 ! ! A17 A(2,9,14) 121.4635 -DE/DX = 0.0 ! ! A18 A(10,9,14) 123.3327 -DE/DX = 0.0 ! ! A19 A(1,10,9) 115.302 -DE/DX = 0.0 ! ! A20 A(1,10,15) 120.6509 -DE/DX = 0.0 ! ! A21 A(9,10,15) 124.0392 -DE/DX = 0.0 ! ! A22 A(1,11,13) 119.2159 -DE/DX = 0.0 ! ! A23 A(11,13,12) 128.6172 -DE/DX = 0.0 ! ! A24 A(9,14,16) 123.6749 -DE/DX = 0.0 ! ! A25 A(9,14,18) 123.4099 -DE/DX = 0.0 ! ! A26 A(16,14,18) 112.9114 -DE/DX = 0.0 ! ! A27 A(10,15,17) 123.5168 -DE/DX = 0.0 ! ! A28 A(10,15,19) 123.4457 -DE/DX = 0.0 ! ! A29 A(17,15,19) 113.0373 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -3.9068 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 167.0416 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 159.7231 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -29.3285 -DE/DX = 0.0 ! ! D5 D(11,1,3,4) -104.9663 -DE/DX = 0.0 ! ! D6 D(11,1,3,5) 65.9822 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 30.6409 -DE/DX = 0.0 ! ! D8 D(3,1,10,15) -148.3763 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) -165.0846 -DE/DX = 0.0 ! ! D10 D(8,1,10,15) 15.8982 -DE/DX = 0.0 ! ! D11 D(11,1,10,9) -68.4252 -DE/DX = 0.0 ! ! D12 D(11,1,10,15) 112.5576 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) -51.4553 -DE/DX = 0.0 ! ! D14 D(8,1,11,13) -173.9741 -DE/DX = 0.0 ! ! D15 D(10,1,11,13) 68.5762 -DE/DX = 0.0 ! ! D16 D(7,2,5,3) -174.6023 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) -2.4003 -DE/DX = 0.0 ! ! D18 D(9,2,5,3) 26.9099 -DE/DX = 0.0 ! ! D19 D(9,2,5,6) -160.888 -DE/DX = 0.0 ! ! D20 D(5,2,9,10) -23.6663 -DE/DX = 0.0 ! ! D21 D(5,2,9,14) 156.051 -DE/DX = 0.0 ! ! D22 D(7,2,9,10) 177.1377 -DE/DX = 0.0 ! ! D23 D(7,2,9,14) -3.145 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 0.2171 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -172.0682 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) 171.2582 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -1.0272 -DE/DX = 0.0 ! ! D28 D(2,9,10,1) -4.1845 -DE/DX = 0.0 ! ! D29 D(2,9,10,15) 174.7952 -DE/DX = 0.0 ! ! D30 D(14,9,10,1) 176.1041 -DE/DX = 0.0 ! ! D31 D(14,9,10,15) -4.9162 -DE/DX = 0.0 ! ! D32 D(2,9,14,16) -179.6634 -DE/DX = 0.0 ! ! D33 D(2,9,14,18) -0.425 -DE/DX = 0.0 ! ! D34 D(10,9,14,16) 0.0304 -DE/DX = 0.0 ! ! D35 D(10,9,14,18) 179.2689 -DE/DX = 0.0 ! ! D36 D(1,10,15,17) 178.273 -DE/DX = 0.0 ! ! D37 D(1,10,15,19) -1.5476 -DE/DX = 0.0 ! ! D38 D(9,10,15,17) -0.6547 -DE/DX = 0.0 ! ! D39 D(9,10,15,19) 179.5247 -DE/DX = 0.0 ! ! D40 D(1,11,13,12) 106.3416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689928 -1.551017 0.025086 2 6 0 0.189387 0.803956 1.152943 3 6 0 0.083627 -1.616237 1.176338 4 1 0 0.460306 -2.564445 1.546738 5 6 0 0.531280 -0.403890 1.745318 6 1 0 1.245552 -0.431909 2.570799 7 1 0 0.606100 1.736415 1.538583 8 1 0 -0.888410 -2.441408 -0.574291 9 6 0 -1.048100 0.916210 0.352914 10 6 0 -1.554335 -0.363006 -0.213971 11 8 0 0.677197 -0.832837 -1.155401 12 8 0 2.775507 0.463491 -0.288202 13 16 0 1.423806 0.366523 -0.743759 14 6 0 -1.658136 2.096586 0.168806 15 6 0 -2.710782 -0.482602 -0.879993 16 1 0 -2.564963 2.218730 -0.403589 17 1 0 -3.386393 0.342901 -1.056158 18 1 0 -1.298348 3.023395 0.588849 19 1 0 -3.065849 -1.415579 -1.294336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755205 0.000000 3 C 1.388532 2.422616 0.000000 4 H 2.159977 3.402146 1.085441 0.000000 5 C 2.401342 1.388053 1.412061 2.170822 0.000000 6 H 3.388087 2.157119 2.167308 2.492593 1.091965 7 H 3.844160 1.091717 3.412400 4.303338 2.151567 8 H 1.091534 3.831106 2.165748 2.516533 3.398174 9 C 2.514551 1.477844 2.893462 3.976867 2.485135 10 C 1.488529 2.504161 2.487261 3.464854 2.861866 11 O 1.943801 2.871498 2.530424 3.216685 2.935891 12 O 4.020651 2.980072 3.703561 4.230315 3.150255 13 S 2.955665 2.304912 3.068256 3.842563 2.754205 14 C 3.776651 2.460236 4.223022 5.302048 3.678494 15 C 2.458563 3.768162 3.649979 4.503210 4.172460 16 H 4.232081 3.465663 4.921196 5.986217 4.591585 17 H 3.467988 4.228345 4.567636 5.479491 4.873820 18 H 4.649004 2.730836 4.876595 5.935855 4.053547 19 H 2.721070 4.638111 4.007953 4.671763 4.816882 6 7 8 9 10 6 H 0.000000 7 H 2.485155 0.000000 8 H 4.299240 4.914468 0.000000 9 C 3.463708 2.194293 3.486949 0.000000 10 C 3.949564 3.485181 2.212023 1.487961 0.000000 11 O 3.790558 3.723393 2.318688 2.882851 2.467137 12 O 3.363984 3.108666 4.684504 3.903326 4.408644 13 S 3.414025 2.784660 3.641366 2.759560 3.111626 14 C 4.538090 2.670726 4.662410 1.341390 2.491362 15 C 5.250058 4.666396 2.692846 2.498249 1.339872 16 H 5.512975 3.749706 4.955488 2.137692 2.778971 17 H 5.933806 4.961306 3.771538 2.789584 2.136357 18 H 4.726380 2.487013 5.602233 2.135068 3.489664 19 H 5.873249 5.607469 2.512376 3.495996 2.135363 11 12 13 14 15 11 O 0.000000 12 O 2.614461 0.000000 13 S 1.471509 1.429696 0.000000 14 C 3.973516 4.746899 3.650242 0.000000 15 C 3.417150 5.598632 4.223079 2.976618 0.000000 16 H 4.515405 5.622703 4.410971 1.079300 2.746893 17 H 4.231427 6.210742 4.820391 2.750058 1.081175 18 H 4.670729 4.890666 4.030500 1.079286 4.055180 19 H 3.790685 6.218091 4.861690 4.056815 1.080833 16 17 18 19 16 H 0.000000 17 H 2.149262 0.000000 18 H 1.799092 3.775053 0.000000 19 H 3.775251 1.803256 5.135653 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679727 -1.554062 0.052969 2 6 0 0.205106 0.821959 1.131277 3 6 0 0.121414 -1.598588 1.186199 4 1 0 0.515158 -2.538937 1.558881 5 6 0 0.571634 -0.375590 1.729795 6 1 0 1.305469 -0.387402 2.538334 7 1 0 0.622539 1.762597 1.495690 8 1 0 -0.884432 -2.453370 -0.530799 9 6 0 -1.051922 0.913814 0.359613 10 6 0 -1.560062 -0.376523 -0.179694 11 8 0 0.652640 -0.838620 -1.168221 12 8 0 2.759303 0.486164 -0.366771 13 16 0 1.398110 0.372041 -0.788861 14 6 0 -1.676599 2.086573 0.175922 15 6 0 -2.730845 -0.514163 -0.816546 16 1 0 -2.597770 2.193932 -0.376170 17 1 0 -3.417738 0.303297 -0.986480 18 1 0 -1.315207 3.021492 0.576147 19 1 0 -3.087327 -1.455140 -1.211110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588862 0.9421787 0.8589564 ********************************************************************** 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 -- -1.17072 -1.10936 -1.07007 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58615 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47358 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01498 0.02435 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349721 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.353759 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827413 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996836 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853441 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828591 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854856 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.900541 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.008116 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624197 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628714 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.810105 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400781 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.327562 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838102 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839670 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838672 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841809 Mulliken charges: 1 1 C 0.122885 2 C -0.349721 3 C -0.353759 4 H 0.172587 5 C 0.003164 6 H 0.146559 7 H 0.171409 8 H 0.145144 9 C 0.099459 10 C -0.008116 11 O -0.624197 12 O -0.628714 13 S 1.189895 14 C -0.400781 15 C -0.327562 16 H 0.161898 17 H 0.160330 18 H 0.161328 19 H 0.158191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268028 2 C -0.178312 3 C -0.181172 5 C 0.149722 9 C 0.099459 10 C -0.008116 11 O -0.624197 12 O -0.628714 13 S 1.189895 14 C -0.077555 15 C -0.009040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4739 Y= 0.3391 Z= 0.0823 Tot= 2.4984 N-N= 3.477609369241D+02 E-N=-6.237497379760D+02 KE=-3.449000354957D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|ZZY15|22-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.6899278993,-1.5510167027,0.0 250860827|C,0.1893872565,0.803956186,1.1529428199|C,0.0836267332,-1.61 62370894,1.1763377611|H,0.4603059139,-2.564445121,1.5467383698|C,0.531 2798791,-0.4038901802,1.7453178136|H,1.2455516906,-0.4319088327,2.5707 985146|H,0.6060995382,1.7364147069,1.5385828037|H,-0.888409692,-2.4414 084414,-0.5742911301|C,-1.0481002616,0.9162104256,0.3529142714|C,-1.55 4335143,-0.3630056737,-0.2139712755|O,0.6771972137,-0.8328368623,-1.15 54006878|O,2.7755069954,0.4634913551,-0.2882019849|S,1.423806172,0.366 5233857,-0.7437594715|C,-1.6581364755,2.0965864545,0.168805594|C,-2.71 078196,-0.4826020603,-0.8799934815|H,-2.5649625796,2.2187300607,-0.403 5892187|H,-3.3863932454,0.3429010919,-1.0561577477|H,-1.2983477035,3.0 23394709,0.5888486155|H,-3.0658494327,-1.415579412,-1.2943356487||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=6.397e-009|RMSF=7.422 e-006|Dipole=-0.9726124,0.1416403,0.0109395|PG=C01 [X(C8H8O2S1)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 5 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 10:59:40 2018. 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6899278993,-1.5510167027,0.0250860827 C,0,0.1893872565,0.803956186,1.1529428199 C,0,0.0836267332,-1.6162370894,1.1763377611 H,0,0.4603059139,-2.564445121,1.5467383698 C,0,0.5312798791,-0.4038901802,1.7453178136 H,0,1.2455516906,-0.4319088327,2.5707985146 H,0,0.6060995382,1.7364147069,1.5385828037 H,0,-0.888409692,-2.4414084414,-0.5742911301 C,0,-1.0481002616,0.9162104256,0.3529142714 C,0,-1.554335143,-0.3630056737,-0.2139712755 O,0,0.6771972137,-0.8328368623,-1.1554006878 O,0,2.7755069954,0.4634913551,-0.2882019849 S,0,1.423806172,0.3665233857,-0.7437594715 C,0,-1.6581364755,2.0965864545,0.168805594 C,0,-2.71078196,-0.4826020603,-0.8799934815 H,0,-2.5649625796,2.2187300607,-0.4035892187 H,0,-3.3863932454,0.3429010919,-1.0561577477 H,0,-1.2983477035,3.023394709,0.5888486155 H,0,-3.0658494327,-1.415579412,-1.2943356487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0915 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4885 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.9438 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3881 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0917 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4778 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0854 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4121 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.092 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.488 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3399 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.4715 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4297 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,18) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 121.216 calculate D2E/DX2 analytically ! ! A2 A(3,1,10) 119.6144 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 97.4152 calculate D2E/DX2 analytically ! ! A4 A(8,1,10) 117.2102 calculate D2E/DX2 analytically ! ! A5 A(8,1,11) 95.4972 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 90.9177 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 119.8984 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 120.2237 calculate D2E/DX2 analytically ! ! A9 A(7,2,9) 116.4856 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 121.1509 calculate D2E/DX2 analytically ! ! A11 A(1,3,5) 118.0584 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 120.1655 calculate D2E/DX2 analytically ! ! A13 A(2,5,3) 119.8052 calculate D2E/DX2 analytically ! ! A14 A(2,5,6) 120.4019 calculate D2E/DX2 analytically ! ! A15 A(3,5,6) 119.3371 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 115.2031 calculate D2E/DX2 analytically ! ! A17 A(2,9,14) 121.4635 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 123.3327 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.302 calculate D2E/DX2 analytically ! ! A20 A(1,10,15) 120.6509 calculate D2E/DX2 analytically ! ! A21 A(9,10,15) 124.0392 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 119.2159 calculate D2E/DX2 analytically ! ! A23 A(11,13,12) 128.6172 calculate D2E/DX2 analytically ! ! A24 A(9,14,16) 123.6749 calculate D2E/DX2 analytically ! ! A25 A(9,14,18) 123.4099 calculate D2E/DX2 analytically ! ! A26 A(16,14,18) 112.9114 calculate D2E/DX2 analytically ! ! A27 A(10,15,17) 123.5168 calculate D2E/DX2 analytically ! ! A28 A(10,15,19) 123.4457 calculate D2E/DX2 analytically ! ! A29 A(17,15,19) 113.0373 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -3.9068 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 167.0416 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 159.7231 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -29.3285 calculate D2E/DX2 analytically ! ! D5 D(11,1,3,4) -104.9663 calculate D2E/DX2 analytically ! ! D6 D(11,1,3,5) 65.9822 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 30.6409 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,15) -148.3763 calculate D2E/DX2 analytically ! ! D9 D(8,1,10,9) -165.0846 calculate D2E/DX2 analytically ! ! D10 D(8,1,10,15) 15.8982 calculate D2E/DX2 analytically ! ! D11 D(11,1,10,9) -68.4252 calculate D2E/DX2 analytically ! ! D12 D(11,1,10,15) 112.5576 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,13) -51.4553 calculate D2E/DX2 analytically ! ! D14 D(8,1,11,13) -173.9741 calculate D2E/DX2 analytically ! ! D15 D(10,1,11,13) 68.5762 calculate D2E/DX2 analytically ! ! D16 D(7,2,5,3) -174.6023 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) -2.4003 calculate D2E/DX2 analytically ! ! D18 D(9,2,5,3) 26.9099 calculate D2E/DX2 analytically ! ! D19 D(9,2,5,6) -160.888 calculate D2E/DX2 analytically ! ! D20 D(5,2,9,10) -23.6663 calculate D2E/DX2 analytically ! ! D21 D(5,2,9,14) 156.051 calculate D2E/DX2 analytically ! ! D22 D(7,2,9,10) 177.1377 calculate D2E/DX2 analytically ! ! D23 D(7,2,9,14) -3.145 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,2) 0.2171 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -172.0682 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,2) 171.2582 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -1.0272 calculate D2E/DX2 analytically ! ! D28 D(2,9,10,1) -4.1845 calculate D2E/DX2 analytically ! ! D29 D(2,9,10,15) 174.7952 calculate D2E/DX2 analytically ! ! D30 D(14,9,10,1) 176.1041 calculate D2E/DX2 analytically ! ! D31 D(14,9,10,15) -4.9162 calculate D2E/DX2 analytically ! ! D32 D(2,9,14,16) -179.6634 calculate D2E/DX2 analytically ! ! D33 D(2,9,14,18) -0.425 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,16) 0.0304 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,18) 179.2689 calculate D2E/DX2 analytically ! ! D36 D(1,10,15,17) 178.273 calculate D2E/DX2 analytically ! ! D37 D(1,10,15,19) -1.5476 calculate D2E/DX2 analytically ! ! D38 D(9,10,15,17) -0.6547 calculate D2E/DX2 analytically ! ! D39 D(9,10,15,19) 179.5247 calculate D2E/DX2 analytically ! ! D40 D(1,11,13,12) 106.3416 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 -0.689928 -1.551017 0.025086 2 6 0 0.189387 0.803956 1.152943 3 6 0 0.083627 -1.616237 1.176338 4 1 0 0.460306 -2.564445 1.546738 5 6 0 0.531280 -0.403890 1.745318 6 1 0 1.245552 -0.431909 2.570799 7 1 0 0.606100 1.736415 1.538583 8 1 0 -0.888410 -2.441408 -0.574291 9 6 0 -1.048100 0.916210 0.352914 10 6 0 -1.554335 -0.363006 -0.213971 11 8 0 0.677197 -0.832837 -1.155401 12 8 0 2.775507 0.463491 -0.288202 13 16 0 1.423806 0.366523 -0.743759 14 6 0 -1.658136 2.096586 0.168806 15 6 0 -2.710782 -0.482602 -0.879993 16 1 0 -2.564963 2.218730 -0.403589 17 1 0 -3.386393 0.342901 -1.056158 18 1 0 -1.298348 3.023395 0.588849 19 1 0 -3.065849 -1.415579 -1.294336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.755205 0.000000 3 C 1.388532 2.422616 0.000000 4 H 2.159977 3.402146 1.085441 0.000000 5 C 2.401342 1.388053 1.412061 2.170822 0.000000 6 H 3.388087 2.157119 2.167308 2.492593 1.091965 7 H 3.844160 1.091717 3.412400 4.303338 2.151567 8 H 1.091534 3.831106 2.165748 2.516533 3.398174 9 C 2.514551 1.477844 2.893462 3.976867 2.485135 10 C 1.488529 2.504161 2.487261 3.464854 2.861866 11 O 1.943801 2.871498 2.530424 3.216685 2.935891 12 O 4.020651 2.980072 3.703561 4.230315 3.150255 13 S 2.955665 2.304912 3.068256 3.842563 2.754205 14 C 3.776651 2.460236 4.223022 5.302048 3.678494 15 C 2.458563 3.768162 3.649979 4.503210 4.172460 16 H 4.232081 3.465663 4.921196 5.986217 4.591585 17 H 3.467988 4.228345 4.567636 5.479491 4.873820 18 H 4.649004 2.730836 4.876595 5.935855 4.053547 19 H 2.721070 4.638111 4.007953 4.671763 4.816882 6 7 8 9 10 6 H 0.000000 7 H 2.485155 0.000000 8 H 4.299240 4.914468 0.000000 9 C 3.463708 2.194293 3.486949 0.000000 10 C 3.949564 3.485181 2.212023 1.487961 0.000000 11 O 3.790558 3.723393 2.318688 2.882851 2.467137 12 O 3.363984 3.108666 4.684504 3.903326 4.408644 13 S 3.414025 2.784660 3.641366 2.759560 3.111626 14 C 4.538090 2.670726 4.662410 1.341390 2.491362 15 C 5.250058 4.666396 2.692846 2.498249 1.339872 16 H 5.512975 3.749706 4.955488 2.137692 2.778971 17 H 5.933806 4.961306 3.771538 2.789584 2.136357 18 H 4.726380 2.487013 5.602233 2.135068 3.489664 19 H 5.873249 5.607469 2.512376 3.495996 2.135363 11 12 13 14 15 11 O 0.000000 12 O 2.614461 0.000000 13 S 1.471509 1.429696 0.000000 14 C 3.973516 4.746899 3.650242 0.000000 15 C 3.417150 5.598632 4.223079 2.976618 0.000000 16 H 4.515405 5.622703 4.410971 1.079300 2.746893 17 H 4.231427 6.210742 4.820391 2.750058 1.081175 18 H 4.670729 4.890666 4.030500 1.079286 4.055180 19 H 3.790685 6.218091 4.861690 4.056815 1.080833 16 17 18 19 16 H 0.000000 17 H 2.149262 0.000000 18 H 1.799092 3.775053 0.000000 19 H 3.775251 1.803256 5.135653 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679727 -1.554062 0.052969 2 6 0 0.205106 0.821959 1.131277 3 6 0 0.121414 -1.598588 1.186199 4 1 0 0.515158 -2.538937 1.558881 5 6 0 0.571634 -0.375590 1.729795 6 1 0 1.305469 -0.387402 2.538334 7 1 0 0.622539 1.762597 1.495690 8 1 0 -0.884432 -2.453370 -0.530799 9 6 0 -1.051922 0.913814 0.359613 10 6 0 -1.560062 -0.376523 -0.179694 11 8 0 0.652640 -0.838620 -1.168221 12 8 0 2.759303 0.486164 -0.366771 13 16 0 1.398110 0.372041 -0.788861 14 6 0 -1.676599 2.086573 0.175922 15 6 0 -2.730845 -0.514163 -0.816546 16 1 0 -2.597770 2.193932 -0.376170 17 1 0 -3.417738 0.303297 -0.986480 18 1 0 -1.315207 3.021492 0.576147 19 1 0 -3.087327 -1.455140 -1.211110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588862 0.9421787 0.8589564 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 347.7609369241 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: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 3\SECOND\ENDO\BB_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902581. 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) = 0.644062986686E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17072 -1.10936 -1.07007 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60351 -0.58615 -0.54763 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47358 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37556 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03287 -0.01502 0.01498 0.02435 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18461 0.19320 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349721 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.353759 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827413 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996836 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853441 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828591 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854856 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.900541 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.008116 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624197 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628714 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.810105 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400781 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.327562 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838102 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839670 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838672 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841809 Mulliken charges: 1 1 C 0.122885 2 C -0.349721 3 C -0.353759 4 H 0.172587 5 C 0.003164 6 H 0.146559 7 H 0.171409 8 H 0.145144 9 C 0.099459 10 C -0.008116 11 O -0.624197 12 O -0.628714 13 S 1.189895 14 C -0.400781 15 C -0.327562 16 H 0.161898 17 H 0.160330 18 H 0.161328 19 H 0.158191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268028 2 C -0.178312 3 C -0.181172 5 C 0.149722 9 C 0.099459 10 C -0.008116 11 O -0.624197 12 O -0.628714 13 S 1.189895 14 C -0.077555 15 C -0.009040 APT charges: 1 1 C 0.339071 2 C -0.612480 3 C -0.744538 4 H 0.217056 5 C 0.309563 6 H 0.163266 7 H 0.185966 8 H 0.145213 9 C 0.219206 10 C -0.023595 11 O -0.566448 12 O -0.762046 13 S 1.275773 14 C -0.519307 15 C -0.397891 16 H 0.170381 17 H 0.166713 18 H 0.218240 19 H 0.215830 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.484284 2 C -0.426514 3 C -0.527483 5 C 0.472829 9 C 0.219206 10 C -0.023595 11 O -0.566448 12 O -0.762046 13 S 1.275773 14 C -0.130686 15 C -0.015347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4739 Y= 0.3391 Z= 0.0823 Tot= 2.4984 N-N= 3.477609369241D+02 E-N=-6.237497379561D+02 KE=-3.449000355050D+01 Exact polarizability: 120.743 11.415 119.327 18.428 3.484 76.849 Approx polarizability: 95.247 15.576 98.092 20.916 3.372 65.976 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 --- -453.5908 -0.4402 -0.2862 -0.1370 1.1939 1.3130 Low frequencies --- 1.8350 57.3956 91.9161 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2605683 41.3657403 34.4123200 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 -- -453.5908 57.3956 91.9161 Red. masses -- 9.1995 3.7855 7.4131 Frc consts -- 1.1152 0.0073 0.0369 IR Inten -- 35.5585 0.1061 6.8341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 2 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 3 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 4 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 5 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 6 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 7 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 8 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 9 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 10 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 11 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 12 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 13 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 14 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 15 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 16 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 17 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 18 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 19 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.7951 175.8641 222.9999 Red. masses -- 6.3138 10.7352 5.6730 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2308 6.3229 16.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 2 6 0.01 0.01 -0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 3 6 -0.13 0.02 -0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 4 1 -0.19 0.01 -0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 5 6 -0.07 0.01 -0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 6 1 -0.08 0.00 -0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 7 1 0.07 0.01 -0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 8 1 -0.06 0.05 -0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 9 6 -0.04 0.03 -0.05 0.06 0.03 0.00 -0.04 0.09 0.09 10 6 -0.06 0.04 -0.05 0.04 0.02 0.03 0.10 0.08 -0.03 11 8 0.23 -0.17 0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 12 8 0.09 0.22 0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 13 16 0.14 -0.10 -0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 14 6 -0.15 0.01 0.17 0.10 0.05 0.01 -0.05 0.07 0.00 15 6 -0.19 0.03 0.18 0.05 0.07 0.01 0.06 0.01 0.06 16 1 -0.23 0.01 0.30 0.08 0.08 0.06 0.06 0.05 -0.19 17 1 -0.24 0.02 0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 18 1 -0.16 -0.01 0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 19 1 -0.26 0.03 0.25 0.00 0.08 0.02 0.14 0.01 -0.01 7 8 9 A A A Frequencies -- 261.7586 307.3588 329.2970 Red. masses -- 4.4654 12.7394 2.6947 Frc consts -- 0.1803 0.7091 0.1722 IR Inten -- 0.1897 57.4907 7.5199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 2 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 3 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 4 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 5 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 6 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 7 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 8 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 9 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 10 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 11 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 12 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 13 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 14 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 15 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 16 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 17 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 18 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 19 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 10 11 12 A A A Frequencies -- 340.1531 402.0465 429.1045 Red. masses -- 11.7593 2.5724 3.0363 Frc consts -- 0.8016 0.2450 0.3294 IR Inten -- 81.9659 0.1836 7.8685 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 2 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 3 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 4 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 5 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 6 1 0.17 -0.11 -0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 7 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 8 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 9 6 -0.15 -0.03 0.21 -0.03 -0.12 -0.08 -0.11 -0.04 0.19 10 6 -0.16 0.01 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 11 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 12 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 16 0.19 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 14 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 15 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 16 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 17 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 18 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.08 -0.50 19 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 13 14 15 A A A Frequencies -- 454.9180 492.4416 550.1927 Red. masses -- 2.7991 3.6317 3.5545 Frc consts -- 0.3413 0.5189 0.6340 IR Inten -- 7.3016 3.6374 2.4817 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 2 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 3 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 4 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 5 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 6 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 7 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 8 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 9 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 10 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 11 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 12 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 13 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 14 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 15 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 16 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 17 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 18 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 19 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 16 17 18 A A A Frequencies -- 599.2449 604.6260 721.5807 Red. masses -- 1.1494 1.4050 3.4745 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5040 4.0218 4.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.03 -0.01 0.03 0.06 -0.05 -0.05 0.01 2 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 0.03 -0.05 -0.06 3 6 -0.03 0.00 0.02 0.05 -0.03 0.03 0.03 0.04 -0.05 4 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 0.06 0.04 -0.08 5 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 0.07 6 1 0.09 -0.02 -0.07 0.01 0.02 0.06 -0.04 0.00 0.10 7 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 0.23 -0.03 -0.33 8 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 -0.25 -0.17 0.26 9 6 0.02 0.00 -0.04 0.02 0.02 -0.08 -0.18 -0.03 0.26 10 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 0.16 0.05 -0.26 11 8 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.03 -0.03 15 6 -0.01 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.04 16 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 -0.04 0.01 0.02 17 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 0.07 0.03 -0.03 18 1 0.30 0.08 -0.45 0.12 0.06 -0.24 0.21 0.10 -0.39 19 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 -0.21 -0.08 0.41 19 20 21 A A A Frequencies -- 783.7241 824.2702 840.9559 Red. masses -- 1.3368 5.2213 3.0406 Frc consts -- 0.4838 2.0901 1.2670 IR Inten -- 115.7136 0.1216 1.2000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.09 0.10 0.14 -0.04 0.18 0.03 2 6 0.00 -0.02 0.01 0.06 0.21 0.02 -0.12 -0.06 -0.09 3 6 -0.06 -0.02 0.03 0.11 -0.27 0.13 -0.05 0.02 0.01 4 1 0.41 0.04 -0.31 0.25 -0.16 0.19 0.14 -0.01 -0.29 5 6 -0.03 0.01 0.04 -0.19 0.01 -0.24 -0.06 0.02 -0.04 6 1 0.32 -0.04 -0.28 -0.27 0.14 -0.14 0.07 0.14 -0.16 7 1 0.31 -0.01 -0.36 0.03 0.12 0.25 -0.31 0.02 -0.04 8 1 0.40 0.14 -0.34 0.16 0.19 -0.04 -0.21 0.22 0.02 9 6 0.01 0.01 -0.02 0.04 -0.04 0.15 -0.02 -0.15 -0.03 10 6 0.01 -0.01 -0.02 -0.04 0.08 -0.15 0.09 0.11 0.05 11 8 0.03 0.07 0.06 0.00 0.00 -0.02 -0.01 -0.01 0.00 12 8 -0.05 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 13 16 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.09 -0.08 0.04 0.04 -0.18 -0.01 15 6 0.00 0.00 -0.01 -0.14 0.02 -0.06 0.13 0.07 0.09 16 1 -0.04 -0.01 0.05 0.11 -0.30 -0.06 0.06 0.08 0.05 17 1 -0.02 0.00 0.06 -0.29 -0.12 -0.08 -0.01 -0.10 -0.02 18 1 -0.01 0.02 -0.02 -0.02 0.02 -0.13 0.33 -0.33 0.12 19 1 -0.01 0.01 -0.02 -0.08 -0.07 0.06 0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5433 920.2255 945.9451 Red. masses -- 2.6205 1.4089 1.5571 Frc consts -- 1.1513 0.7029 0.8209 IR Inten -- 4.6659 4.4357 7.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 2 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 3 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 4 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 5 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 6 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 7 1 0.05 0.01 -0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 8 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 9 6 -0.02 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 10 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 11 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 12 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 13 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 15 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 16 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 17 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 18 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 19 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 25 26 27 A A A Frequencies -- 950.0857 981.8008 988.0828 Red. masses -- 1.5577 1.6258 1.5648 Frc consts -- 0.8285 0.9233 0.9001 IR Inten -- 3.4846 13.4506 44.1053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 2 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 3 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 4 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 5 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 6 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 7 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.21 0.01 -0.29 8 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 9 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 10 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 11 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 12 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 13 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 14 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 15 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 16 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 17 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 18 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 19 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0038 1039.1637 1137.3114 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1991 115.8918 13.2663 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 4 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 6 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 7 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 8 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 9 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 10 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 15 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 16 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 17 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 18 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 19 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7094 1160.5277 1182.5627 Red. masses -- 1.4849 11.1753 1.0784 Frc consts -- 1.1504 8.8679 0.8885 IR Inten -- 40.9627 200.8959 2.6807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 0.08 0.00 -0.05 -0.02 -0.01 -0.02 2 6 -0.04 -0.06 -0.01 0.00 -0.05 -0.02 -0.02 0.02 -0.01 3 6 0.01 0.00 0.03 -0.03 -0.01 0.00 0.00 -0.02 0.01 4 1 0.33 0.28 0.39 0.23 0.21 0.28 -0.31 -0.32 -0.43 5 6 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 6 1 0.01 0.49 0.00 -0.01 0.23 0.01 0.05 0.70 -0.01 7 1 0.15 -0.18 0.12 0.08 -0.17 0.26 0.15 -0.10 0.13 8 1 -0.30 0.16 -0.28 -0.33 0.07 -0.01 0.15 -0.14 0.11 9 6 0.07 0.03 0.05 0.02 0.01 0.01 0.04 0.03 0.03 10 6 -0.02 0.10 0.00 -0.02 0.04 0.02 0.00 -0.03 0.00 11 8 0.00 -0.01 -0.01 0.11 0.21 0.08 0.00 0.00 0.00 12 8 -0.04 0.00 -0.01 0.53 0.05 0.16 0.00 0.00 0.00 13 16 0.02 0.01 0.01 -0.33 -0.14 -0.11 0.00 0.00 0.00 14 6 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 15 6 -0.01 -0.05 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 16 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 17 1 0.08 0.06 0.04 0.01 0.01 -0.03 -0.03 -0.02 -0.02 18 1 0.16 -0.13 0.07 0.05 -0.06 0.05 0.05 -0.03 0.02 19 1 -0.20 0.07 -0.09 -0.11 0.04 -0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5065 1305.5552 1328.9120 Red. masses -- 1.3882 1.3338 1.2450 Frc consts -- 1.2668 1.3394 1.2954 IR Inten -- 0.3011 15.3436 17.5435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 -0.05 0.08 -0.03 -0.01 -0.02 -0.03 2 6 0.02 0.02 0.01 0.07 -0.01 0.05 0.02 0.04 0.00 3 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 -0.04 0.01 4 1 -0.02 0.01 -0.02 0.21 0.21 0.32 0.03 -0.01 0.03 5 6 0.01 0.02 0.00 -0.01 -0.05 0.00 0.02 0.01 0.03 6 1 0.01 0.05 0.00 0.02 0.43 -0.02 0.03 0.01 0.03 7 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 0.12 -0.05 0.10 8 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 0.10 -0.11 0.07 9 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 -0.07 -0.01 -0.04 10 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 -0.04 0.07 -0.01 11 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 0.03 0.00 15 6 0.00 0.04 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.02 16 1 0.00 -0.10 -0.02 0.00 0.34 0.06 -0.02 -0.50 -0.10 17 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 0.33 0.35 0.25 18 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 0.32 -0.18 0.17 19 1 0.14 -0.05 0.05 0.32 -0.18 0.13 0.36 -0.22 0.14 37 38 39 A A A Frequencies -- 1344.2602 1371.2688 1435.2366 Red. masses -- 1.3858 2.4111 4.2108 Frc consts -- 1.4754 2.6712 5.1105 IR Inten -- 5.1609 31.9645 6.5318 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 2 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 3 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 4 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 5 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 6 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 7 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 8 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 9 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 10 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 15 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 16 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 17 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 18 1 -0.32 0.15 -0.17 -0.39 0.19 -0.20 0.01 0.00 0.01 19 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9323 1604.8188 1763.8676 Red. masses -- 10.2191 8.7235 9.9428 Frc consts -- 13.5458 13.2371 18.2260 IR Inten -- 258.7147 48.8503 7.6954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 2 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 3 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 4 1 0.10 0.00 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 5 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 6 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 7 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 8 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 9 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 10 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 11 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 15 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 16 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 17 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.08 -0.10 0.02 18 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 19 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 43 44 45 A A A Frequencies -- 1768.1956 2723.4157 2729.5739 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0617 4.7830 4.8046 IR Inten -- 7.0571 37.1442 41.5577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 7 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 8 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 9 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.12 -0.22 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 15 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 16 1 0.12 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 17 1 -0.16 0.21 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 18 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 19 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1616 2739.2764 2750.0762 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.6237 34.8048 135.0730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 3 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 4 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 5 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 6 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 7 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 8 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 17 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 18 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 19 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2422 2780.2956 2790.1360 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5122 217.4996 151.8505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 4 1 -0.34 0.82 -0.33 0.04 -0.09 0.04 0.02 -0.06 0.02 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.13 0.00 -0.15 0.01 0.00 0.01 0.03 0.00 0.03 7 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 8 1 0.03 0.12 0.08 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.03 -0.05 0.01 15 6 0.01 0.00 0.00 0.05 0.01 0.03 0.02 0.00 0.01 16 1 -0.03 0.00 -0.02 0.23 -0.03 0.14 -0.53 0.06 -0.32 17 1 -0.06 0.08 -0.02 -0.39 0.46 -0.10 -0.17 0.20 -0.04 18 1 0.01 0.02 0.01 -0.10 -0.26 -0.11 0.22 0.58 0.25 19 1 -0.03 -0.09 -0.04 -0.22 -0.58 -0.24 -0.10 -0.25 -0.11 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1157.711951915.497742101.08586 X 0.99861 -0.02360 0.04718 Y 0.02258 0.99950 0.02198 Z -0.04767 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04122 Rotational constants (GHZ): 1.55889 0.94218 0.85896 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.4 (Joules/Mol) 82.43245 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.25 209.77 253.03 320.85 (Kelvin) 376.61 442.22 473.78 489.40 578.45 617.38 654.52 708.51 791.60 862.18 869.92 1038.19 1127.60 1185.94 1209.95 1242.44 1324.00 1361.00 1366.96 1412.59 1421.63 1476.19 1495.12 1636.34 1649.86 1669.74 1701.44 1790.57 1878.40 1912.01 1934.09 1972.95 2064.98 2158.07 2308.97 2537.81 2544.04 3918.38 3927.24 3936.72 3941.20 3956.74 3984.32 4000.22 4014.38 Zero-point correction= 0.131364 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.848 38.738 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103193D-43 -43.986352 -101.282318 Total V=0 0.273515D+17 16.436980 37.847546 Vib (Bot) 0.156000D-57 -57.806875 -133.105249 Vib (Bot) 1 0.359895D+01 0.556176 1.280643 Vib (Bot) 2 0.223612D+01 0.349496 0.804744 Vib (Bot) 3 0.139245D+01 0.143778 0.331062 Vib (Bot) 4 0.114369D+01 0.058309 0.134262 Vib (Bot) 5 0.885891D+00 -0.052620 -0.121161 Vib (Bot) 6 0.741383D+00 -0.129958 -0.299238 Vib (Bot) 7 0.616159D+00 -0.210307 -0.484251 Vib (Bot) 8 0.567655D+00 -0.245916 -0.566242 Vib (Bot) 9 0.545834D+00 -0.262939 -0.605441 Vib (Bot) 10 0.442658D+00 -0.353932 -0.814958 Vib (Bot) 11 0.406336D+00 -0.391115 -0.900576 Vib (Bot) 12 0.375455D+00 -0.425443 -0.979618 Vib (Bot) 13 0.335984D+00 -0.473682 -1.090693 Vib (Bot) 14 0.285179D+00 -0.544882 -1.254638 Vib (Bot) 15 0.249373D+00 -0.603150 -1.388804 Vib (Bot) 16 0.245786D+00 -0.609442 -1.403292 Vib (V=0) 0.413482D+03 2.616457 6.024615 Vib (V=0) 1 0.413352D+01 0.616320 1.419129 Vib (V=0) 2 0.279134D+01 0.445813 1.026523 Vib (V=0) 3 0.197950D+01 0.296554 0.682842 Vib (V=0) 4 0.174821D+01 0.242594 0.558593 Vib (V=0) 5 0.151725D+01 0.181058 0.416901 Vib (V=0) 6 0.139423D+01 0.144335 0.332343 Vib (V=0) 7 0.129351D+01 0.111768 0.257356 Vib (V=0) 8 0.125646D+01 0.099149 0.228298 Vib (V=0) 9 0.124023D+01 0.093501 0.215294 Vib (V=0) 10 0.116779D+01 0.067365 0.155115 Vib (V=0) 11 0.114429D+01 0.058536 0.134784 Vib (V=0) 12 0.112527D+01 0.051258 0.118026 Vib (V=0) 13 0.110240D+01 0.042339 0.097489 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772697D+06 5.888009 13.557643 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012706 0.000008188 -0.000006289 2 6 -0.000017843 0.000001079 0.000027764 3 6 -0.000011362 -0.000002446 -0.000000261 4 1 0.000001717 0.000001141 -0.000000007 5 6 0.000012189 0.000000403 -0.000008859 6 1 0.000002321 -0.000000387 -0.000002151 7 1 0.000007324 0.000000395 -0.000009723 8 1 -0.000003691 -0.000003396 0.000004263 9 6 0.000016686 -0.000008448 -0.000009076 10 6 0.000003123 -0.000001486 -0.000014765 11 8 -0.000012957 0.000001568 0.000015305 12 8 -0.000009260 0.000000226 0.000004602 13 16 -0.000000407 0.000002920 -0.000004150 14 6 0.000000339 0.000001623 0.000001484 15 6 -0.000000382 -0.000001595 0.000001909 16 1 -0.000000585 -0.000000060 0.000000335 17 1 -0.000000599 -0.000000204 0.000000745 18 1 0.000000340 0.000000146 -0.000000442 19 1 0.000000339 0.000000330 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027764 RMS 0.000007422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028251 RMS 0.000007178 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 --- -0.06427 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06074 0.07775 0.07988 0.08516 0.08589 Eigenvalues --- 0.09251 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14865 0.16120 Eigenvalues --- 0.18472 0.22904 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27182 0.27648 0.27936 0.28115 Eigenvalues --- 0.28710 0.36838 0.37729 0.39066 0.45014 Eigenvalues --- 0.49933 0.53982 0.61818 0.75673 0.76880 Eigenvalues --- 0.83747 Eigenvectors required to have negative eigenvalues: R4 R14 D18 D20 D19 1 0.77732 -0.21988 -0.18899 0.18258 -0.16064 R9 R5 D4 R1 D7 1 0.15881 -0.15201 0.14969 -0.14621 -0.14240 Angle between quadratic step and forces= 65.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013342 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62395 0.00000 0.00000 -0.00001 -0.00001 2.62393 R2 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R3 2.81291 -0.00001 0.00000 0.00000 0.00000 2.81291 R4 3.67325 -0.00002 0.00000 -0.00020 -0.00020 3.67305 R5 2.62304 -0.00001 0.00000 -0.00004 -0.00004 2.62300 R6 2.06305 0.00000 0.00000 -0.00001 -0.00001 2.06304 R7 2.79272 0.00000 0.00000 -0.00002 -0.00002 2.79270 R8 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R9 2.66841 0.00000 0.00000 0.00002 0.00002 2.66843 R10 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R11 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R12 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R13 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R14 2.78075 0.00000 0.00000 -0.00002 -0.00002 2.78073 R15 2.70173 -0.00001 0.00000 -0.00002 -0.00002 2.70171 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.11562 -0.00001 0.00000 -0.00005 -0.00005 2.11557 A2 2.08766 0.00001 0.00000 0.00004 0.00004 2.08770 A3 1.70022 0.00000 0.00000 0.00003 0.00003 1.70025 A4 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A5 1.66674 0.00002 0.00000 0.00016 0.00016 1.66690 A6 1.58681 -0.00002 0.00000 -0.00009 -0.00009 1.58672 A7 2.09262 0.00000 0.00000 0.00006 0.00006 2.09269 A8 2.09830 0.00000 0.00000 0.00008 0.00008 2.09838 A9 2.03306 0.00000 0.00000 0.00004 0.00004 2.03309 A10 2.11448 0.00000 0.00000 0.00000 0.00000 2.11449 A11 2.06051 0.00000 0.00000 0.00002 0.00002 2.06052 A12 2.09728 0.00000 0.00000 -0.00003 -0.00003 2.09725 A13 2.09099 0.00000 0.00000 0.00002 0.00002 2.09101 A14 2.10141 0.00000 0.00000 0.00001 0.00001 2.10142 A15 2.08283 0.00000 0.00000 -0.00002 -0.00002 2.08281 A16 2.01067 0.00001 0.00000 0.00005 0.00005 2.01072 A17 2.11994 -0.00001 0.00000 -0.00003 -0.00003 2.11991 A18 2.15256 0.00000 0.00000 -0.00002 -0.00002 2.15254 A19 2.01240 -0.00001 0.00000 -0.00002 -0.00002 2.01237 A20 2.10576 0.00000 0.00000 0.00001 0.00001 2.10577 A21 2.16489 0.00001 0.00000 0.00001 0.00001 2.16491 A22 2.08071 -0.00003 0.00000 0.00006 0.00006 2.08077 A23 2.24479 0.00000 0.00000 0.00007 0.00007 2.24486 A24 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 -0.06819 0.00000 0.00000 0.00020 0.00020 -0.06798 D2 2.91543 0.00000 0.00000 0.00011 0.00011 2.91553 D3 2.78769 0.00001 0.00000 0.00008 0.00008 2.78777 D4 -0.51188 0.00000 0.00000 -0.00002 -0.00002 -0.51189 D5 -1.83201 -0.00002 0.00000 0.00000 0.00000 -1.83201 D6 1.15161 -0.00002 0.00000 -0.00010 -0.00010 1.15151 D7 0.53478 0.00000 0.00000 -0.00009 -0.00009 0.53469 D8 -2.58965 0.00000 0.00000 -0.00001 -0.00001 -2.58967 D9 -2.88127 0.00000 0.00000 -0.00022 -0.00022 -2.88149 D10 0.27748 0.00000 0.00000 -0.00013 -0.00013 0.27734 D11 -1.19425 0.00001 0.00000 -0.00008 -0.00008 -1.19432 D12 1.96450 0.00001 0.00000 0.00000 0.00000 1.96450 D13 -0.89806 -0.00001 0.00000 -0.00007 -0.00007 -0.89814 D14 -3.03642 -0.00001 0.00000 -0.00006 -0.00006 -3.03648 D15 1.19688 -0.00001 0.00000 -0.00005 -0.00005 1.19683 D16 -3.04739 0.00001 0.00000 0.00012 0.00012 -3.04726 D17 -0.04189 0.00000 0.00000 0.00019 0.00019 -0.04170 D18 0.46967 -0.00001 0.00000 -0.00043 -0.00043 0.46924 D19 -2.80803 -0.00001 0.00000 -0.00036 -0.00036 -2.80839 D20 -0.41305 0.00001 0.00000 0.00031 0.00031 -0.41275 D21 2.72360 0.00001 0.00000 0.00028 0.00028 2.72388 D22 3.09164 -0.00001 0.00000 -0.00024 -0.00024 3.09140 D23 -0.05489 -0.00001 0.00000 -0.00026 -0.00026 -0.05515 D24 0.00379 0.00000 0.00000 0.00027 0.00027 0.00406 D25 -3.00316 0.00000 0.00000 0.00020 0.00020 -3.00296 D26 2.98902 -0.00001 0.00000 0.00018 0.00018 2.98920 D27 -0.01793 0.00000 0.00000 0.00011 0.00011 -0.01782 D28 -0.07303 0.00000 0.00000 -0.00006 -0.00006 -0.07309 D29 3.05075 0.00000 0.00000 -0.00014 -0.00014 3.05061 D30 3.07360 0.00000 0.00000 -0.00003 -0.00003 3.07357 D31 -0.08580 0.00000 0.00000 -0.00011 -0.00011 -0.08592 D32 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D33 -0.00742 0.00000 0.00000 0.00001 0.00001 -0.00740 D34 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D35 3.12883 0.00000 0.00000 -0.00001 -0.00001 3.12882 D36 3.11145 0.00000 0.00000 -0.00007 -0.00007 3.11138 D37 -0.02701 0.00000 0.00000 -0.00008 -0.00008 -0.02709 D38 -0.01143 0.00000 0.00000 0.00002 0.00002 -0.01140 D39 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D40 1.85601 -0.00002 0.00000 -0.00014 -0.00014 1.85587 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.511244D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4885 -DE/DX = 0.0 ! ! R4 R(1,11) 1.9438 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3881 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4778 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0854 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4121 -DE/DX = 0.0 ! ! R10 R(5,6) 1.092 -DE/DX = 0.0 ! ! R11 R(9,10) 1.488 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3414 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3399 -DE/DX = 0.0 ! ! R14 R(11,13) 1.4715 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4297 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,18) 1.0793 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0812 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(3,1,8) 121.216 -DE/DX = 0.0 ! ! A2 A(3,1,10) 119.6144 -DE/DX = 0.0 ! ! A3 A(3,1,11) 97.4152 -DE/DX = 0.0 ! ! A4 A(8,1,10) 117.2102 -DE/DX = 0.0 ! ! A5 A(8,1,11) 95.4972 -DE/DX = 0.0 ! ! A6 A(10,1,11) 90.9177 -DE/DX = 0.0 ! ! A7 A(5,2,7) 119.8984 -DE/DX = 0.0 ! ! A8 A(5,2,9) 120.2237 -DE/DX = 0.0 ! ! A9 A(7,2,9) 116.4856 -DE/DX = 0.0 ! ! A10 A(1,3,4) 121.1509 -DE/DX = 0.0 ! ! A11 A(1,3,5) 118.0584 -DE/DX = 0.0 ! ! A12 A(4,3,5) 120.1655 -DE/DX = 0.0 ! ! A13 A(2,5,3) 119.8052 -DE/DX = 0.0 ! ! A14 A(2,5,6) 120.4019 -DE/DX = 0.0 ! ! A15 A(3,5,6) 119.3371 -DE/DX = 0.0 ! ! A16 A(2,9,10) 115.2031 -DE/DX = 0.0 ! ! A17 A(2,9,14) 121.4635 -DE/DX = 0.0 ! ! A18 A(10,9,14) 123.3327 -DE/DX = 0.0 ! ! A19 A(1,10,9) 115.302 -DE/DX = 0.0 ! ! A20 A(1,10,15) 120.6509 -DE/DX = 0.0 ! ! A21 A(9,10,15) 124.0392 -DE/DX = 0.0 ! ! A22 A(1,11,13) 119.2159 -DE/DX = 0.0 ! ! A23 A(11,13,12) 128.6172 -DE/DX = 0.0 ! ! A24 A(9,14,16) 123.6749 -DE/DX = 0.0 ! ! A25 A(9,14,18) 123.4099 -DE/DX = 0.0 ! ! A26 A(16,14,18) 112.9114 -DE/DX = 0.0 ! ! A27 A(10,15,17) 123.5168 -DE/DX = 0.0 ! ! A28 A(10,15,19) 123.4457 -DE/DX = 0.0 ! ! A29 A(17,15,19) 113.0373 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -3.9068 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 167.0416 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 159.7231 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -29.3285 -DE/DX = 0.0 ! ! D5 D(11,1,3,4) -104.9663 -DE/DX = 0.0 ! ! D6 D(11,1,3,5) 65.9822 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 30.6409 -DE/DX = 0.0 ! ! D8 D(3,1,10,15) -148.3763 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) -165.0846 -DE/DX = 0.0 ! ! D10 D(8,1,10,15) 15.8982 -DE/DX = 0.0 ! ! D11 D(11,1,10,9) -68.4252 -DE/DX = 0.0 ! ! D12 D(11,1,10,15) 112.5576 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) -51.4553 -DE/DX = 0.0 ! ! D14 D(8,1,11,13) -173.9741 -DE/DX = 0.0 ! ! D15 D(10,1,11,13) 68.5762 -DE/DX = 0.0 ! ! D16 D(7,2,5,3) -174.6023 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) -2.4003 -DE/DX = 0.0 ! ! D18 D(9,2,5,3) 26.9099 -DE/DX = 0.0 ! ! D19 D(9,2,5,6) -160.888 -DE/DX = 0.0 ! ! D20 D(5,2,9,10) -23.6663 -DE/DX = 0.0 ! ! D21 D(5,2,9,14) 156.051 -DE/DX = 0.0 ! ! D22 D(7,2,9,10) 177.1377 -DE/DX = 0.0 ! ! D23 D(7,2,9,14) -3.145 -DE/DX = 0.0 ! ! D24 D(1,3,5,2) 0.2171 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -172.0682 -DE/DX = 0.0 ! ! D26 D(4,3,5,2) 171.2582 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -1.0272 -DE/DX = 0.0 ! ! D28 D(2,9,10,1) -4.1845 -DE/DX = 0.0 ! ! D29 D(2,9,10,15) 174.7952 -DE/DX = 0.0 ! ! D30 D(14,9,10,1) 176.1041 -DE/DX = 0.0 ! ! D31 D(14,9,10,15) -4.9162 -DE/DX = 0.0 ! ! D32 D(2,9,14,16) -179.6634 -DE/DX = 0.0 ! ! D33 D(2,9,14,18) -0.425 -DE/DX = 0.0 ! ! D34 D(10,9,14,16) 0.0304 -DE/DX = 0.0 ! ! D35 D(10,9,14,18) 179.2689 -DE/DX = 0.0 ! ! D36 D(1,10,15,17) 178.273 -DE/DX = 0.0 ! ! D37 D(1,10,15,19) -1.5476 -DE/DX = 0.0 ! ! D38 D(9,10,15,17) -0.6547 -DE/DX = 0.0 ! ! D39 D(9,10,15,19) 179.5247 -DE/DX = 0.0 ! ! 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172,-0.00000114,0.,-0.00001219,-0.00000040,0.00000886,-0.00000232,0.00 000039,0.00000215,-0.00000732,-0.00000040,0.00000972,0.00000369,0.0000 0340,-0.00000426,-0.00001669,0.00000845,0.00000908,-0.00000312,0.00000 149,0.00001477,0.00001296,-0.00000157,-0.00001531,0.00000926,-0.000000 23,-0.00000460,0.00000041,-0.00000292,0.00000415,-0.00000034,-0.000001 62,-0.00000148,0.00000038,0.00000160,-0.00000191,0.00000059,0.00000006 ,-0.00000033,0.00000060,0.00000020,-0.00000074,-0.00000034,-0.00000015 ,0.00000044,-0.00000034,-0.00000033,0.00000068|||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:00:20 2018.