Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7624. 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 19-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\NP_O P_PM6_BS_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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 -0.78403 -1.17799 0.00059 C 0.58773 -0.61727 -0.00979 C 0.89299 0.7501 -0.0696 C -0.13899 1.83653 -0.25915 H 1.42403 -2.6161 0.03967 H -0.87137 -1.97954 0.77713 C 1.65038 -1.55049 0.01981 C 2.23962 1.1661 -0.02978 H -0.00363 2.68387 0.50475 C 3.27564 0.23769 0.00984 C 2.97654 -1.13175 0.01963 H 2.47228 2.23067 -0.03962 H 4.31152 0.57014 0.02972 H 3.78187 -1.86445 0.02933 H -0.99111 -1.70154 -0.97448 H -0.10269 2.2655 -1.30183 O -1.4955 1.38703 0.0494 O -3.29709 -0.97176 -0.52863 S -2.24247 0.00074 0.38874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.482 estimate D2E/DX2 ! ! R2 R(1,6) 1.1194 estimate D2E/DX2 ! ! R3 R(1,15) 1.1259 estimate D2E/DX2 ! ! R4 R(1,19) 1.915 estimate D2E/DX2 ! ! R5 R(2,3) 1.4023 estimate D2E/DX2 ! ! R6 R(2,7) 1.4146 estimate D2E/DX2 ! ! R7 R(3,4) 1.5104 estimate D2E/DX2 ! ! R8 R(3,8) 1.41 estimate D2E/DX2 ! ! R9 R(4,9) 1.1488 estimate D2E/DX2 ! ! R10 R(4,16) 1.1281 estimate D2E/DX2 ! ! R11 R(4,17) 1.462 estimate D2E/DX2 ! ! R12 R(5,7) 1.0896 estimate D2E/DX2 ! ! R13 R(7,11) 1.3907 estimate D2E/DX2 ! ! R14 R(8,10) 1.3917 estimate D2E/DX2 ! ! R15 R(8,12) 1.0897 estimate D2E/DX2 ! ! R16 R(10,11) 1.4018 estimate D2E/DX2 ! ! R17 R(10,13) 1.0881 estimate D2E/DX2 ! ! R18 R(11,14) 1.0888 estimate D2E/DX2 ! ! R19 R(17,19) 1.6109 estimate D2E/DX2 ! ! R20 R(18,19) 1.7028 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.3646 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.8832 estimate D2E/DX2 ! ! A3 A(2,1,19) 118.2607 estimate D2E/DX2 ! ! A4 A(6,1,15) 104.6816 estimate D2E/DX2 ! ! A5 A(6,1,19) 103.9289 estimate D2E/DX2 ! ! A6 A(15,1,19) 108.7647 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.801 estimate D2E/DX2 ! ! A8 A(1,2,7) 116.4613 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.7279 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.9182 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.6291 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.3518 estimate D2E/DX2 ! ! A13 A(3,4,9) 111.5049 estimate D2E/DX2 ! ! A14 A(3,4,16) 111.5645 estimate D2E/DX2 ! ! A15 A(3,4,17) 112.7259 estimate D2E/DX2 ! ! A16 A(9,4,16) 109.2896 estimate D2E/DX2 ! ! A17 A(9,4,17) 101.2892 estimate D2E/DX2 ! ! A18 A(16,4,17) 109.9896 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.3102 estimate D2E/DX2 ! ! A20 A(2,7,11) 121.1786 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.5109 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.9949 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.4637 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.5389 estimate D2E/DX2 ! ! A25 A(8,10,11) 119.543 estimate D2E/DX2 ! ! A26 A(8,10,13) 120.3576 estimate D2E/DX2 ! ! A27 A(11,10,13) 120.0991 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.8439 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.1783 estimate D2E/DX2 ! ! A30 A(10,11,14) 119.9777 estimate D2E/DX2 ! ! A31 A(4,17,19) 137.6725 estimate D2E/DX2 ! ! A32 A(1,19,17) 97.6928 estimate D2E/DX2 ! ! A33 A(1,19,18) 90.6273 estimate D2E/DX2 ! ! A34 A(17,19,18) 131.6969 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -135.191 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 45.9675 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 109.8653 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -68.9763 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -15.7812 estimate D2E/DX2 ! ! D6 D(19,1,2,7) 165.3773 estimate D2E/DX2 ! ! D7 D(2,1,19,17) 20.1047 estimate D2E/DX2 ! ! D8 D(2,1,19,18) 152.3844 estimate D2E/DX2 ! ! D9 D(6,1,19,17) 142.814 estimate D2E/DX2 ! ! D10 D(6,1,19,18) -84.9064 estimate D2E/DX2 ! ! D11 D(15,1,19,17) -106.0832 estimate D2E/DX2 ! ! D12 D(15,1,19,18) 26.1965 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -5.8353 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 177.9549 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 172.982 estimate D2E/DX2 ! ! D16 D(7,2,3,8) -3.2278 estimate D2E/DX2 ! ! D17 D(1,2,7,5) 0.5207 estimate D2E/DX2 ! ! D18 D(1,2,7,11) -179.6892 estimate D2E/DX2 ! ! D19 D(3,2,7,5) -178.3945 estimate D2E/DX2 ! ! D20 D(3,2,7,11) 1.3956 estimate D2E/DX2 ! ! D21 D(2,3,4,9) 131.5326 estimate D2E/DX2 ! ! D22 D(2,3,4,16) -105.9539 estimate D2E/DX2 ! ! D23 D(2,3,4,17) 18.3823 estimate D2E/DX2 ! ! D24 D(8,3,4,9) -52.1439 estimate D2E/DX2 ! ! D25 D(8,3,4,16) 70.3696 estimate D2E/DX2 ! ! D26 D(8,3,4,17) -165.2942 estimate D2E/DX2 ! ! D27 D(2,3,8,10) 2.8042 estimate D2E/DX2 ! ! D28 D(2,3,8,12) -177.7734 estimate D2E/DX2 ! ! D29 D(4,3,8,10) -173.6862 estimate D2E/DX2 ! ! D30 D(4,3,8,12) 5.7362 estimate D2E/DX2 ! ! D31 D(3,4,17,19) -8.5143 estimate D2E/DX2 ! ! D32 D(9,4,17,19) -127.7818 estimate D2E/DX2 ! ! D33 D(16,4,17,19) 116.6827 estimate D2E/DX2 ! ! D34 D(2,7,11,10) 0.9495 estimate D2E/DX2 ! ! D35 D(2,7,11,14) -179.1888 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.2609 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 0.6008 estimate D2E/DX2 ! ! D38 D(3,8,10,11) -0.4432 estimate D2E/DX2 ! ! D39 D(3,8,10,13) 179.3495 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.8651 estimate D2E/DX2 ! ! D41 D(12,8,10,13) -0.0725 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -1.4278 estimate D2E/DX2 ! ! D43 D(8,10,11,14) 178.7103 estimate D2E/DX2 ! ! D44 D(13,10,11,7) 178.779 estimate D2E/DX2 ! ! D45 D(13,10,11,14) -1.0829 estimate D2E/DX2 ! ! D46 D(4,17,19,1) -8.9691 estimate D2E/DX2 ! ! D47 D(4,17,19,18) -106.7353 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784032 -1.177993 0.000587 2 6 0 0.587732 -0.617272 -0.009793 3 6 0 0.892991 0.750102 -0.069598 4 6 0 -0.138985 1.836530 -0.259149 5 1 0 1.424033 -2.616102 0.039673 6 1 0 -0.871366 -1.979541 0.777126 7 6 0 1.650383 -1.550494 0.019812 8 6 0 2.239622 1.166096 -0.029779 9 1 0 -0.003625 2.683869 0.504753 10 6 0 3.275638 0.237689 0.009842 11 6 0 2.976535 -1.131750 0.019628 12 1 0 2.472282 2.230667 -0.039615 13 1 0 4.311520 0.570139 0.029717 14 1 0 3.781868 -1.864452 0.029332 15 1 0 -0.991109 -1.701539 -0.974482 16 1 0 -0.102687 2.265497 -1.301831 17 8 0 -1.495498 1.387029 0.049398 18 8 0 -3.297090 -0.971756 -0.528633 19 16 0 -2.242469 0.000740 0.388744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481976 0.000000 3 C 2.556342 1.402309 0.000000 4 C 3.093687 2.571272 1.510374 0.000000 5 H 2.635382 2.167295 3.409586 4.728451 0.000000 6 H 1.119428 2.145690 3.358697 4.021523 2.493572 7 C 2.462824 1.414570 2.423712 3.840780 1.089564 8 C 3.825985 2.430955 1.409983 2.481907 3.869758 9 H 3.972052 3.392933 2.207545 1.148848 5.508557 10 C 4.299437 2.820671 2.438418 3.779987 3.401978 11 C 3.760900 2.443754 2.809001 4.312177 2.148014 12 H 4.714251 3.415139 2.164978 2.649954 4.959464 13 H 5.387157 3.908721 3.424703 4.636182 4.299978 14 H 4.617304 3.429212 3.897601 5.399405 2.474767 15 H 1.125940 2.144528 3.221675 3.708874 2.774499 16 H 3.744082 3.233635 2.192304 1.128059 5.287770 17 O 2.662312 2.891466 2.474816 1.461978 4.954676 18 O 2.576445 3.935314 4.553272 4.234704 5.031486 19 S 1.914971 2.924177 3.256183 2.866101 4.518069 6 7 8 9 10 6 H 0.000000 7 C 2.667738 0.000000 8 C 4.497152 2.780202 0.000000 9 H 4.751269 4.571733 2.760709 0.000000 10 C 4.764712 2.416434 1.391703 4.120959 0.000000 11 C 4.012343 1.390693 2.413623 4.865763 1.401757 12 H 5.438097 3.869913 1.089743 2.575237 2.149369 13 H 5.824242 3.402768 2.156726 4.828456 1.088104 14 H 4.714343 2.154504 3.400917 5.936599 2.162324 15 H 1.777570 2.826467 4.421925 4.732342 4.789011 16 H 4.788870 4.402475 2.883264 1.857039 4.152779 17 O 3.500417 4.304240 3.742486 2.028504 4.907778 18 O 2.933390 5.011309 5.956043 5.027762 6.704735 19 S 2.439729 4.206749 4.649984 3.496436 5.536173 11 12 13 14 15 11 C 0.000000 12 H 3.400534 0.000000 13 H 2.163033 2.478902 0.000000 14 H 1.088810 4.299973 2.491539 0.000000 15 H 4.129784 5.322715 5.855494 4.880112 0.000000 16 H 4.771703 2.867903 4.912482 5.823937 4.078459 17 O 5.132661 4.057453 5.864227 6.198639 3.292718 18 O 6.299568 6.616669 7.783325 7.156806 2.459454 19 S 5.353203 5.233062 6.588466 6.316704 2.514367 16 17 18 19 16 H 0.000000 17 O 2.130129 0.000000 18 O 4.613226 3.023859 0.000000 19 S 3.544832 1.610875 1.702808 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 0.784045 -1.177998 0.000995 2 6 0 -0.587722 -0.617239 0.008561 3 6 0 -0.892973 0.750469 0.060202 4 6 0 0.139069 1.838038 0.242719 5 1 0 -1.424017 -2.616342 -0.028423 6 1 0 0.871058 -1.984240 -0.770706 7 6 0 -1.650373 -1.550635 -0.014928 8 6 0 -2.239627 1.166199 0.018437 9 1 0 0.003371 2.680726 -0.526251 10 6 0 -3.275647 0.237558 -0.015108 11 6 0 -2.976530 -1.131912 -0.016716 12 1 0 -2.472297 2.230808 0.021916 13 1 0 -4.311542 0.569870 -0.036556 14 1 0 -3.781857 -1.864668 -0.021632 15 1 0 0.991547 -1.695618 0.979133 16 1 0 0.103212 2.273320 1.282795 17 8 0 1.495456 1.386688 -0.063677 18 8 0 3.297327 -0.968528 0.527878 19 16 0 2.242300 -0.001625 -0.394928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2526984 0.6512588 0.5194969 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3807095465 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) = -0.160948346726E-01 A.U. after 24 cycles NFock= 23 Conv=0.34D-08 -V/T= 0.9995 ********************************************************************** 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 -- -1.11750 -1.08888 -1.02570 -0.99452 -0.97410 Alpha occ. eigenvalues -- -0.90776 -0.86369 -0.81786 -0.79260 -0.70331 Alpha occ. eigenvalues -- -0.65743 -0.62439 -0.60177 -0.58729 -0.57322 Alpha occ. eigenvalues -- -0.54635 -0.54197 -0.52792 -0.50156 -0.49192 Alpha occ. eigenvalues -- -0.47908 -0.45758 -0.44619 -0.42279 -0.38996 Alpha occ. eigenvalues -- -0.37315 -0.36636 -0.35631 -0.33267 Alpha virt. eigenvalues -- -0.03937 -0.00561 -0.00299 0.01606 0.04039 Alpha virt. eigenvalues -- 0.08008 0.09665 0.11532 0.13165 0.15255 Alpha virt. eigenvalues -- 0.16141 0.16475 0.16877 0.17259 0.17376 Alpha virt. eigenvalues -- 0.17592 0.17721 0.18397 0.18866 0.19307 Alpha virt. eigenvalues -- 0.19387 0.20008 0.20195 0.21095 0.21355 Alpha virt. eigenvalues -- 0.21488 0.21815 0.21901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.530636 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.906696 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113920 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.966954 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.843689 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815485 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.204474 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.139666 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849121 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.160347 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111641 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853209 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848593 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852280 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.782646 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855169 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.599345 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.718770 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.847357 Mulliken charges: 1 1 C -0.530636 2 C 0.093304 3 C -0.113920 4 C 0.033046 5 H 0.156311 6 H 0.184515 7 C -0.204474 8 C -0.139666 9 H 0.150879 10 C -0.160347 11 C -0.111641 12 H 0.146791 13 H 0.151407 14 H 0.147720 15 H 0.217354 16 H 0.144831 17 O -0.599345 18 O -0.718770 19 S 1.152643 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.128767 2 C 0.093304 3 C -0.113920 4 C 0.328756 7 C -0.048163 8 C 0.007124 10 C -0.008940 11 C 0.036078 17 O -0.599345 18 O -0.718770 19 S 1.152643 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1306 Y= 1.3810 Z= -2.1469 Tot= 5.7306 N-N= 3.353807095465D+02 E-N=-5.997121522700D+02 KE=-3.395380005124D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015430702 0.004640168 0.012537023 2 6 -0.000657658 0.003038122 -0.000073686 3 6 -0.003894953 0.005986670 -0.004625336 4 6 -0.007174611 -0.011005628 0.010224500 5 1 -0.000030790 -0.000231195 -0.000025224 6 1 -0.000429412 0.002848827 -0.004897470 7 6 -0.000389036 0.000501072 0.001390514 8 6 -0.000896245 0.000082537 -0.000292351 9 1 -0.004336349 -0.013430638 -0.012155473 10 6 -0.000846336 0.000602050 0.000533270 11 6 -0.000470857 0.000093070 0.000297362 12 1 0.000145808 0.000079388 -0.000337017 13 1 0.000100661 0.000108571 -0.000044778 14 1 0.000184895 -0.000188194 0.000094359 15 1 -0.003816129 0.006508337 0.006168410 16 1 -0.006984399 -0.008063107 0.010996908 17 8 0.002953948 0.025101622 -0.003627134 18 8 0.077347543 0.083834939 0.065386345 19 16 -0.035375375 -0.100506610 -0.081550224 ------------------------------------------------------------------- Cartesian Forces: Max 0.100506610 RMS 0.025626154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131010330 RMS 0.014532733 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00699 0.01033 0.01415 0.01557 0.01673 Eigenvalues --- 0.02024 0.02045 0.02070 0.02126 0.02131 Eigenvalues --- 0.02163 0.03804 0.05366 0.06455 0.07187 Eigenvalues --- 0.07358 0.10684 0.10927 0.11863 0.12428 Eigenvalues --- 0.13376 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18909 0.21998 0.22457 0.23120 0.23697 Eigenvalues --- 0.24491 0.24773 0.28810 0.30760 0.30801 Eigenvalues --- 0.30969 0.31622 0.33577 0.34842 0.34863 Eigenvalues --- 0.34950 0.35033 0.35554 0.36080 0.40217 Eigenvalues --- 0.40730 0.43749 0.44889 0.45918 0.46850 Eigenvalues --- 0.48219 RFO step: Lambda=-5.76225196D-02 EMin= 6.98626078D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.03803939 RMS(Int)= 0.00546859 Iteration 2 RMS(Cart)= 0.00518587 RMS(Int)= 0.00046505 Iteration 3 RMS(Cart)= 0.00001682 RMS(Int)= 0.00046491 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80053 -0.00404 0.00000 -0.00533 -0.00535 2.79518 R2 2.11541 -0.00540 0.00000 -0.01126 -0.01126 2.10416 R3 2.12772 -0.00767 0.00000 -0.01625 -0.01625 2.11147 R4 3.61877 -0.02972 0.00000 -0.09294 -0.09313 3.52564 R5 2.64998 -0.00402 0.00000 -0.00495 -0.00492 2.64506 R6 2.67315 -0.00102 0.00000 -0.00151 -0.00153 2.67162 R7 2.85419 -0.00888 0.00000 -0.01956 -0.01951 2.83468 R8 2.66448 -0.00128 0.00000 -0.00218 -0.00219 2.66229 R9 2.17101 -0.01850 0.00000 -0.04167 -0.04167 2.12934 R10 2.13172 -0.01346 0.00000 -0.02869 -0.02869 2.10303 R11 2.76274 -0.02775 0.00000 -0.05295 -0.05282 2.70991 R12 2.05898 0.00023 0.00000 0.00044 0.00044 2.05942 R13 2.62803 -0.00017 0.00000 -0.00010 -0.00008 2.62794 R14 2.62994 -0.00060 0.00000 -0.00098 -0.00096 2.62897 R15 2.05931 0.00011 0.00000 0.00021 0.00021 2.05953 R16 2.64894 0.00053 0.00000 0.00089 0.00092 2.64985 R17 2.05622 0.00013 0.00000 0.00024 0.00024 2.05646 R18 2.05755 0.00026 0.00000 0.00051 0.00051 2.05806 R19 3.04411 -0.00690 0.00000 -0.01110 -0.01107 3.03304 R20 3.21784 -0.13101 0.00000 -0.24693 -0.24693 2.97091 A1 1.92622 0.00454 0.00000 0.01931 0.01936 1.94558 A2 1.91782 0.00246 0.00000 0.00852 0.00836 1.92618 A3 2.06404 -0.00386 0.00000 -0.01123 -0.01178 2.05225 A4 1.82704 -0.00034 0.00000 0.00160 0.00147 1.82851 A5 1.81390 0.00151 0.00000 0.00742 0.00772 1.82162 A6 1.89830 -0.00401 0.00000 -0.02431 -0.02433 1.87397 A7 2.17819 -0.00519 0.00000 -0.00902 -0.00925 2.16894 A8 2.03263 0.00354 0.00000 0.00653 0.00669 2.03932 A9 2.07219 0.00163 0.00000 0.00239 0.00243 2.07462 A10 2.16278 -0.00046 0.00000 -0.00085 -0.00105 2.16173 A11 2.08792 0.00044 0.00000 0.00138 0.00138 2.08930 A12 2.03072 0.00007 0.00000 -0.00015 0.00003 2.03075 A13 1.94613 -0.00275 0.00000 -0.00100 -0.00063 1.94550 A14 1.94717 0.00208 0.00000 0.01085 0.01070 1.95787 A15 1.96744 0.01287 0.00000 0.03045 0.03040 1.99784 A16 1.90746 0.00182 0.00000 0.00692 0.00665 1.91412 A17 1.76783 -0.00570 0.00000 -0.01456 -0.01493 1.75290 A18 1.91968 -0.00931 0.00000 -0.03583 -0.03562 1.88406 A19 2.08236 0.00064 0.00000 0.00132 0.00134 2.08370 A20 2.11497 -0.00124 0.00000 -0.00251 -0.00255 2.11241 A21 2.08586 0.00060 0.00000 0.00119 0.00121 2.08706 A22 2.11176 -0.00056 0.00000 -0.00163 -0.00166 2.11010 A23 2.08504 0.00039 0.00000 0.00124 0.00125 2.08629 A24 2.08635 0.00017 0.00000 0.00043 0.00044 2.08678 A25 2.08642 0.00005 0.00000 0.00053 0.00055 2.08696 A26 2.10064 -0.00010 0.00000 -0.00054 -0.00054 2.10009 A27 2.09612 0.00005 0.00000 0.00000 0.00000 2.09612 A28 2.09167 -0.00027 0.00000 0.00011 0.00012 2.09179 A29 2.09751 0.00012 0.00000 -0.00011 -0.00012 2.09739 A30 2.09401 0.00015 0.00000 0.00000 0.00000 2.09400 A31 2.40284 -0.01975 0.00000 -0.05810 -0.05819 2.34465 A32 1.70506 0.01716 0.00000 0.05423 0.05477 1.75983 A33 1.58174 0.00410 0.00000 0.03481 0.03665 1.61840 A34 2.29854 -0.01061 0.00000 -0.04918 -0.05142 2.24712 D1 -2.35953 -0.00163 0.00000 -0.01601 -0.01588 -2.37541 D2 0.80228 -0.00026 0.00000 -0.00962 -0.00938 0.79291 D3 1.91751 -0.00523 0.00000 -0.03391 -0.03405 1.88346 D4 -1.20386 -0.00386 0.00000 -0.02752 -0.02755 -1.23141 D5 -0.27543 0.00135 0.00000 0.00176 0.00189 -0.27354 D6 2.88638 0.00272 0.00000 0.00815 0.00839 2.89477 D7 0.35089 -0.00154 0.00000 -0.01618 -0.01693 0.33396 D8 2.65961 -0.00919 0.00000 -0.05211 -0.05105 2.60856 D9 2.49257 0.00312 0.00000 0.00772 0.00685 2.49943 D10 -1.48190 -0.00453 0.00000 -0.02821 -0.02726 -1.50916 D11 -1.85150 0.00184 0.00000 0.00329 0.00233 -1.84917 D12 0.45722 -0.00581 0.00000 -0.03264 -0.03178 0.42543 D13 -0.10185 0.00300 0.00000 0.01821 0.01842 -0.08342 D14 3.10590 0.00212 0.00000 0.01096 0.01122 3.11711 D15 3.01911 0.00162 0.00000 0.01172 0.01184 3.03095 D16 -0.05634 0.00073 0.00000 0.00447 0.00463 -0.05170 D17 0.00909 -0.00119 0.00000 -0.00559 -0.00574 0.00335 D18 -3.13617 -0.00148 0.00000 -0.00619 -0.00642 3.14060 D19 -3.11357 0.00018 0.00000 0.00054 0.00054 -3.11303 D20 0.02436 -0.00011 0.00000 -0.00006 -0.00013 0.02422 D21 2.29568 -0.00002 0.00000 -0.00076 -0.00048 2.29519 D22 -1.84924 0.00186 0.00000 0.01528 0.01552 -1.83372 D23 0.32083 0.00096 0.00000 -0.00054 -0.00007 0.32077 D24 -0.91008 0.00085 0.00000 0.00632 0.00655 -0.90353 D25 1.22818 0.00273 0.00000 0.02236 0.02256 1.25074 D26 -2.88493 0.00183 0.00000 0.00654 0.00697 -2.87796 D27 0.04894 -0.00089 0.00000 -0.00583 -0.00596 0.04298 D28 -3.10273 -0.00022 0.00000 -0.00157 -0.00163 -3.10436 D29 -3.03140 -0.00168 0.00000 -0.01251 -0.01260 -3.04399 D30 0.10012 -0.00102 0.00000 -0.00825 -0.00826 0.09186 D31 -0.14860 -0.00592 0.00000 -0.03653 -0.03568 -0.18428 D32 -2.23021 -0.00527 0.00000 -0.04085 -0.04001 -2.27022 D33 2.03650 -0.00082 0.00000 -0.02729 -0.02715 2.00935 D34 0.01657 -0.00045 0.00000 -0.00330 -0.00333 0.01324 D35 -3.12744 -0.00002 0.00000 -0.00086 -0.00083 -3.12826 D36 -3.12869 -0.00074 0.00000 -0.00390 -0.00401 -3.13270 D37 0.01049 -0.00032 0.00000 -0.00146 -0.00151 0.00898 D38 -0.00773 0.00031 0.00000 0.00247 0.00249 -0.00524 D39 3.13024 0.00038 0.00000 0.00254 0.00259 3.13282 D40 -3.13924 -0.00035 0.00000 -0.00180 -0.00185 -3.14109 D41 -0.00127 -0.00028 0.00000 -0.00173 -0.00176 -0.00302 D42 -0.02492 0.00037 0.00000 0.00211 0.00216 -0.02276 D43 3.11908 -0.00005 0.00000 -0.00033 -0.00033 3.11875 D44 3.12028 0.00030 0.00000 0.00204 0.00207 3.12236 D45 -0.01890 -0.00012 0.00000 -0.00040 -0.00042 -0.01932 D46 -0.15654 0.00517 0.00000 0.03898 0.03828 -0.11826 D47 -1.86288 -0.01343 0.00000 -0.04556 -0.04355 -1.90644 Item Value Threshold Converged? Maximum Force 0.131010 0.000450 NO RMS Force 0.014533 0.000300 NO Maximum Displacement 0.267330 0.001800 NO RMS Displacement 0.040844 0.001200 NO Predicted change in Energy=-3.039922D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782290 -1.187595 0.002613 2 6 0 0.587718 -0.630002 -0.003423 3 6 0 0.882138 0.736722 -0.070897 4 6 0 -0.153665 1.806943 -0.249464 5 1 0 1.434928 -2.624292 0.055804 6 1 0 -0.890981 -1.993595 0.763119 7 6 0 1.654484 -1.557142 0.030370 8 6 0 2.224213 1.164146 -0.040509 9 1 0 -0.017881 2.640797 0.496139 10 6 0 3.266325 0.243611 0.004611 11 6 0 2.977373 -1.128361 0.026459 12 1 0 2.448997 2.230427 -0.057963 13 1 0 4.299858 0.583959 0.019580 14 1 0 3.788372 -1.855121 0.040232 15 1 0 -1.003928 -1.684924 -0.973085 16 1 0 -0.153734 2.223496 -1.281442 17 8 0 -1.491947 1.396041 0.061320 18 8 0 -3.194484 -0.830291 -0.531438 19 16 0 -2.189754 -0.017360 0.363707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479144 0.000000 3 C 2.545333 1.399703 0.000000 4 C 3.070174 2.559079 1.500049 0.000000 5 H 2.642534 2.167595 3.408525 4.717273 0.000000 6 H 1.113472 2.152562 3.360679 4.001630 2.511559 7 C 2.464793 1.413762 2.422516 3.829462 1.089799 8 C 3.817277 2.428674 1.408822 2.472074 3.870984 9 H 3.935031 3.363693 2.181070 1.126798 5.479572 10 C 4.294140 2.817481 2.435818 3.768938 3.403161 11 C 3.760205 2.441251 2.806781 4.300644 2.148908 12 H 4.704015 3.413119 2.164802 2.643834 4.960804 13 H 5.382092 3.905665 3.422329 4.626224 4.301397 14 H 4.619303 3.427392 3.895664 5.388348 2.475998 15 H 1.117339 2.141598 3.199306 3.666021 2.808744 16 H 3.698570 3.213337 2.179208 1.112877 5.273815 17 O 2.679969 2.904143 2.467482 1.434025 4.972898 18 O 2.496308 3.824129 4.391637 4.034983 4.999474 19 S 1.865689 2.867833 3.192811 2.801735 4.475402 6 7 8 9 10 6 H 0.000000 7 C 2.684550 0.000000 8 C 4.507946 2.781191 0.000000 9 H 4.723470 4.542734 2.737786 0.000000 10 C 4.781592 2.416900 1.391194 4.095621 0.000000 11 C 4.031806 1.390648 2.413986 4.837220 1.402241 12 H 5.447200 3.871011 1.089856 2.561429 2.149274 13 H 5.843068 3.403297 2.156046 4.806305 1.088233 14 H 4.736886 2.154615 3.401337 5.908358 2.162979 15 H 1.767042 2.844364 4.405428 4.673625 4.786460 16 H 4.744219 4.391324 2.883880 1.830953 4.155801 17 O 3.513305 4.315354 3.724781 1.977715 4.896169 18 O 2.887088 4.935224 5.794917 4.816136 6.571352 19 S 2.398300 4.154541 4.587205 3.435166 5.474108 11 12 13 14 15 11 C 0.000000 12 H 3.401142 0.000000 13 H 2.163575 2.478418 0.000000 14 H 1.089078 4.300613 2.492219 0.000000 15 H 4.142415 5.300010 5.853491 4.901216 0.000000 16 H 4.769631 2.875962 4.920897 5.824272 4.011691 17 O 5.133093 4.030071 5.848610 6.200990 3.286413 18 O 6.204184 6.437472 7.646495 7.080774 2.392485 19 S 5.295966 5.171882 6.526490 6.262587 2.444171 16 17 18 19 16 H 0.000000 17 O 2.068455 0.000000 18 O 4.374275 2.864707 0.000000 19 S 3.445770 1.605016 1.572140 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 0.778300 -1.205297 0.002744 2 6 0 -0.582722 -0.626090 0.004935 3 6 0 -0.855379 0.745851 0.055991 4 6 0 0.197617 1.801711 0.218803 5 1 0 -1.461429 -2.607325 -0.027426 6 1 0 0.872379 -2.022329 -0.747873 7 6 0 -1.664062 -1.536604 -0.014832 8 6 0 -2.190615 1.194020 0.023324 9 1 0 0.073156 2.628249 -0.536853 10 6 0 -3.247227 0.289578 -0.007908 11 6 0 -2.980008 -1.086955 -0.013264 12 1 0 -2.398508 2.263854 0.027961 13 1 0 -4.275297 0.646004 -0.024773 14 1 0 -3.802402 -1.800922 -0.016101 15 1 0 0.994483 -1.693869 0.984075 16 1 0 0.206814 2.231039 1.245490 17 8 0 1.528477 1.365869 -0.089873 18 8 0 3.197146 -0.879532 0.526784 19 16 0 2.203150 -0.062043 -0.376160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3126074 0.6686144 0.5329893 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8047731380 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.005444 0.000009 0.006227 Ang= 0.95 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) = -0.517168173892E-01 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 0.9985 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 -0.004552538 0.003452239 0.009118002 2 6 0.001413892 -0.001222050 -0.000322526 3 6 0.000188207 0.002596390 -0.003706574 4 6 -0.004161171 -0.004413242 0.005149553 5 1 -0.000058660 0.000088017 0.000022854 6 1 0.001475481 0.000182100 -0.002635674 7 6 0.000333627 0.000028817 0.001478368 8 6 0.000735849 0.000282053 0.000160964 9 1 0.000229990 -0.003329580 -0.005329743 10 6 -0.000181705 0.000072945 0.000451963 11 6 -0.000095881 0.000069146 0.000164393 12 1 0.000122241 0.000066210 -0.000432775 13 1 0.000035979 -0.000009591 -0.000065023 14 1 0.000071885 0.000000951 0.000145875 15 1 -0.000977241 0.001624496 0.001486435 16 1 -0.002268985 -0.003527271 0.002666475 17 8 -0.003045213 0.017645261 -0.001374423 18 8 0.043051382 0.050277742 0.039062937 19 16 -0.032317138 -0.063884633 -0.046041081 ------------------------------------------------------------------- Cartesian Forces: Max 0.063884633 RMS 0.015537739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075753021 RMS 0.008210485 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.56D-02 DEPred=-3.04D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7748D-01 Trust test= 1.17D+00 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.01019 0.01413 0.01559 0.01670 Eigenvalues --- 0.02024 0.02045 0.02070 0.02126 0.02131 Eigenvalues --- 0.02163 0.03859 0.05257 0.06461 0.06804 Eigenvalues --- 0.07077 0.10125 0.10904 0.12081 0.12386 Eigenvalues --- 0.12849 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19649 0.21999 0.22300 0.22736 0.24044 Eigenvalues --- 0.24606 0.25013 0.26218 0.29062 0.30786 Eigenvalues --- 0.30939 0.31442 0.31677 0.33592 0.34842 Eigenvalues --- 0.34863 0.34951 0.35033 0.37570 0.40239 Eigenvalues --- 0.40748 0.43756 0.44883 0.45918 0.46849 Eigenvalues --- 0.49238 RFO step: Lambda=-7.74572529D-03 EMin= 6.91949873D-03 Quartic linear search produced a step of 0.82469. Iteration 1 RMS(Cart)= 0.04994038 RMS(Int)= 0.01210035 Iteration 2 RMS(Cart)= 0.01135313 RMS(Int)= 0.00150922 Iteration 3 RMS(Cart)= 0.00009083 RMS(Int)= 0.00150765 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00150765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79518 -0.00009 -0.00441 0.00822 0.00396 2.79914 R2 2.10416 -0.00208 -0.00928 0.00236 -0.00692 2.09724 R3 2.11147 -0.00183 -0.01340 0.00989 -0.00351 2.10795 R4 3.52564 -0.00724 -0.07680 0.07089 -0.00630 3.51934 R5 2.64506 0.00018 -0.00406 0.00817 0.00418 2.64924 R6 2.67162 -0.00004 -0.00126 0.00159 0.00032 2.67194 R7 2.83468 -0.00011 -0.01609 0.02387 0.00768 2.84236 R8 2.66229 0.00080 -0.00181 0.00575 0.00392 2.66620 R9 2.12934 -0.00596 -0.03436 0.01681 -0.01755 2.11179 R10 2.10303 -0.00379 -0.02366 0.01415 -0.00951 2.09352 R11 2.70991 -0.00641 -0.04356 0.03083 -0.01248 2.69743 R12 2.05942 -0.00007 0.00037 -0.00091 -0.00055 2.05888 R13 2.62794 0.00002 -0.00007 0.00013 0.00008 2.62802 R14 2.62897 0.00001 -0.00079 0.00111 0.00033 2.62931 R15 2.05953 0.00010 0.00018 0.00024 0.00041 2.05994 R16 2.64985 0.00016 0.00075 -0.00043 0.00037 2.65022 R17 2.05646 0.00003 0.00020 -0.00014 0.00006 2.05652 R18 2.05806 0.00005 0.00042 -0.00033 0.00009 2.05814 R19 3.03304 0.00473 -0.00913 0.02810 0.01903 3.05207 R20 2.97091 -0.07575 -0.20364 -0.08218 -0.28582 2.68510 A1 1.94558 0.00164 0.01596 -0.02178 -0.00639 1.93919 A2 1.92618 -0.00157 0.00689 -0.02089 -0.01325 1.91293 A3 2.05225 0.00003 -0.00972 0.00733 -0.00349 2.04876 A4 1.82851 -0.00029 0.00121 -0.01406 -0.01329 1.81521 A5 1.82162 0.00103 0.00637 0.01398 0.02121 1.84283 A6 1.87397 -0.00081 -0.02006 0.03587 0.01554 1.88951 A7 2.16894 -0.00276 -0.00763 -0.00579 -0.01354 2.15540 A8 2.03932 0.00207 0.00552 0.00479 0.01040 2.04972 A9 2.07462 0.00066 0.00200 0.00094 0.00293 2.07755 A10 2.16173 0.00033 -0.00086 0.00346 0.00222 2.16396 A11 2.08930 -0.00051 0.00114 -0.00452 -0.00336 2.08595 A12 2.03075 0.00021 0.00002 0.00123 0.00155 2.03230 A13 1.94550 -0.00280 -0.00052 -0.02169 -0.02177 1.92373 A14 1.95787 0.00047 0.00883 -0.01872 -0.01079 1.94708 A15 1.99784 0.00645 0.02507 0.00992 0.03497 2.03281 A16 1.91412 0.00059 0.00549 -0.01769 -0.01277 1.90135 A17 1.75290 -0.00122 -0.01231 0.03296 0.02031 1.77320 A18 1.88406 -0.00378 -0.02938 0.02016 -0.00888 1.87518 A19 2.08370 0.00009 0.00111 -0.00140 -0.00027 2.08343 A20 2.11241 -0.00034 -0.00210 0.00093 -0.00122 2.11120 A21 2.08706 0.00024 0.00099 0.00046 0.00147 2.08854 A22 2.11010 -0.00009 -0.00137 0.00164 0.00022 2.11032 A23 2.08629 0.00014 0.00103 -0.00048 0.00058 2.08687 A24 2.08678 -0.00004 0.00036 -0.00118 -0.00079 2.08599 A25 2.08696 0.00023 0.00045 0.00097 0.00142 2.08839 A26 2.10009 -0.00009 -0.00045 0.00017 -0.00029 2.09981 A27 2.09612 -0.00013 0.00000 -0.00113 -0.00113 2.09499 A28 2.09179 0.00008 0.00010 0.00035 0.00046 2.09226 A29 2.09739 0.00001 -0.00010 0.00044 0.00034 2.09773 A30 2.09400 -0.00009 0.00000 -0.00079 -0.00080 2.09320 A31 2.34465 -0.01054 -0.04799 -0.00897 -0.05719 2.28747 A32 1.75983 0.00681 0.04517 -0.00981 0.03602 1.79584 A33 1.61840 0.01173 0.03023 0.09097 0.12711 1.74550 A34 2.24712 -0.01091 -0.04241 -0.05716 -0.10724 2.13989 D1 -2.37541 -0.00314 -0.01309 -0.02497 -0.03716 -2.41257 D2 0.79291 -0.00190 -0.00773 -0.02212 -0.02910 0.76381 D3 1.88346 -0.00280 -0.02808 0.01845 -0.00920 1.87426 D4 -1.23141 -0.00156 -0.02272 0.02130 -0.00114 -1.23255 D5 -0.27354 -0.00033 0.00156 -0.01857 -0.01630 -0.28984 D6 2.89477 0.00091 0.00692 -0.01572 -0.00823 2.88654 D7 0.33396 -0.00145 -0.01396 0.00805 -0.00725 0.32671 D8 2.60856 -0.00787 -0.04210 -0.02725 -0.06535 2.54321 D9 2.49943 0.00155 0.00565 -0.00435 -0.00081 2.49862 D10 -1.50916 -0.00487 -0.02248 -0.03965 -0.05891 -1.56807 D11 -1.84917 0.00135 0.00192 0.00007 0.00002 -1.84915 D12 0.42543 -0.00507 -0.02621 -0.03523 -0.05808 0.36735 D13 -0.08342 0.00245 0.01519 0.01370 0.02913 -0.05429 D14 3.11711 0.00181 0.00925 0.01016 0.01961 3.13673 D15 3.03095 0.00121 0.00976 0.01085 0.02105 3.05199 D16 -0.05170 0.00057 0.00382 0.00731 0.01153 -0.04017 D17 0.00335 -0.00106 -0.00473 -0.00634 -0.01117 -0.00782 D18 3.14060 -0.00125 -0.00529 -0.00828 -0.01383 3.12677 D19 -3.11303 0.00016 0.00045 -0.00354 -0.00321 -3.11624 D20 0.02422 -0.00002 -0.00011 -0.00548 -0.00587 0.01836 D21 2.29519 0.00146 -0.00040 0.03855 0.03834 2.33353 D22 -1.83372 0.00049 0.01280 -0.01470 -0.00128 -1.83500 D23 0.32077 0.00085 -0.00005 0.00514 0.00549 0.32625 D24 -0.90353 0.00206 0.00540 0.04180 0.04743 -0.85610 D25 1.25074 0.00109 0.01860 -0.01146 0.00782 1.25856 D26 -2.87796 0.00145 0.00575 0.00839 0.01458 -2.86337 D27 0.04298 -0.00070 -0.00492 -0.00356 -0.00874 0.03424 D28 -3.10436 -0.00027 -0.00134 -0.00574 -0.00718 -3.11154 D29 -3.04399 -0.00130 -0.01039 -0.00693 -0.01759 -3.06158 D30 0.09186 -0.00087 -0.00681 -0.00911 -0.01603 0.07582 D31 -0.18428 -0.00472 -0.02943 -0.01451 -0.04154 -0.22582 D32 -2.27022 -0.00364 -0.03300 -0.01393 -0.04581 -2.31604 D33 2.00935 -0.00242 -0.02239 -0.01598 -0.03738 1.97197 D34 0.01324 -0.00040 -0.00275 -0.00005 -0.00280 0.01044 D35 -3.12826 -0.00008 -0.00068 0.00004 -0.00056 -3.12882 D36 -3.13270 -0.00059 -0.00331 -0.00200 -0.00547 -3.13817 D37 0.00898 -0.00026 -0.00124 -0.00191 -0.00322 0.00576 D38 -0.00524 0.00024 0.00206 -0.00220 -0.00013 -0.00537 D39 3.13282 0.00027 0.00213 -0.00050 0.00172 3.13454 D40 -3.14109 -0.00019 -0.00152 -0.00002 -0.00169 3.14041 D41 -0.00302 -0.00017 -0.00145 0.00167 0.00016 -0.00286 D42 -0.02276 0.00030 0.00178 0.00389 0.00580 -0.01696 D43 3.11875 -0.00003 -0.00027 0.00379 0.00356 3.12231 D44 3.12236 0.00027 0.00171 0.00219 0.00395 3.12631 D45 -0.01932 -0.00005 -0.00035 0.00209 0.00172 -0.01761 D46 -0.11826 0.00479 0.03157 0.01071 0.04004 -0.07822 D47 -1.90644 -0.01269 -0.03592 -0.08096 -0.10883 -2.01527 Item Value Threshold Converged? Maximum Force 0.075753 0.000450 NO RMS Force 0.008210 0.000300 NO Maximum Displacement 0.438949 0.001800 NO RMS Displacement 0.052326 0.001200 NO Predicted change in Energy=-1.914289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776815 -1.215101 -0.011212 2 6 0 0.594233 -0.654572 -0.000562 3 6 0 0.869486 0.718059 -0.074684 4 6 0 -0.183674 1.778985 -0.240963 5 1 0 1.464177 -2.638038 0.079667 6 1 0 -0.877929 -2.037942 0.726613 7 6 0 1.671665 -1.568995 0.046059 8 6 0 2.208984 1.160607 -0.051933 9 1 0 -0.005466 2.616131 0.477548 10 6 0 3.261186 0.251846 0.002205 11 6 0 2.989017 -1.123372 0.041231 12 1 0 2.423066 2.229055 -0.081070 13 1 0 4.290905 0.603825 0.012727 14 1 0 3.809460 -1.839246 0.065472 15 1 0 -0.972282 -1.707310 -0.992953 16 1 0 -0.192901 2.185461 -1.271502 17 8 0 -1.522145 1.403100 0.082656 18 8 0 -3.182605 -0.598009 -0.499685 19 16 0 -2.182621 -0.047026 0.346118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481242 0.000000 3 C 2.539968 1.401918 0.000000 4 C 3.060907 2.566151 1.504114 0.000000 5 H 2.656135 2.167343 3.411871 4.725284 0.000000 6 H 1.109810 2.147035 3.360220 3.998391 2.502822 7 C 2.474585 1.413932 2.426661 3.838442 1.089511 8 C 3.815841 2.430007 1.410894 2.478494 3.873210 9 H 3.938553 3.359423 2.161754 1.117510 5.470324 10 C 4.296227 2.816779 2.437929 3.776023 3.403919 11 C 3.767314 2.440597 2.810109 4.309209 2.149611 12 H 4.701737 3.415614 2.167202 2.650136 4.963255 13 H 5.384315 3.905013 3.424441 4.633273 4.301691 14 H 4.629185 3.427171 3.899089 5.397278 2.477624 15 H 1.115479 2.132385 3.180840 3.652622 2.820124 16 H 3.673296 3.209462 2.171245 1.107843 5.276144 17 O 2.723840 2.952963 2.492777 1.427419 5.024831 18 O 2.531252 3.810095 4.281600 3.835444 5.107832 19 S 1.862357 2.863602 3.174553 2.770338 4.481459 6 7 8 9 10 6 H 0.000000 7 C 2.680205 0.000000 8 C 4.512858 2.783710 0.000000 9 H 4.741690 4.529264 2.702349 0.000000 10 C 4.785413 2.417429 1.391369 4.060396 0.000000 11 C 4.032303 1.390691 2.415303 4.810529 1.402434 12 H 5.454923 3.873751 1.090074 2.521835 2.149125 13 H 5.848540 3.403333 2.156057 4.766995 1.088265 14 H 4.737954 2.154897 3.402120 5.879953 2.162699 15 H 1.753604 2.844140 4.385307 4.667896 4.769788 16 H 4.722166 4.394144 2.882138 1.811017 4.158354 17 O 3.559559 4.362924 3.741422 1.981842 4.920581 18 O 2.981399 4.980420 5.688800 4.623840 6.518941 19 S 2.410548 4.154749 4.571982 3.442337 5.462841 11 12 13 14 15 11 C 0.000000 12 H 3.402062 0.000000 13 H 2.163084 2.477699 0.000000 14 H 1.089123 4.300539 2.490615 0.000000 15 H 4.135506 5.277773 5.835570 4.899257 0.000000 16 H 4.774541 2.874423 4.924970 5.831350 3.979785 17 O 5.170625 4.034067 5.868158 6.240121 3.336755 18 O 6.217517 6.292144 7.586852 7.123836 2.521783 19 S 5.291249 5.155132 6.514698 6.260658 2.452463 16 17 18 19 16 H 0.000000 17 O 2.052492 0.000000 18 O 4.157131 2.664711 0.000000 19 S 3.399952 1.615087 1.420892 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 0.742629 -1.257505 0.033237 2 6 0 -0.605961 -0.645204 0.011575 3 6 0 -0.828231 0.738349 0.053408 4 6 0 0.265234 1.761745 0.192525 5 1 0 -1.551462 -2.595183 -0.019828 6 1 0 0.810205 -2.100924 -0.684924 7 6 0 -1.717753 -1.518471 -0.011372 8 6 0 -2.149846 1.231291 0.022408 9 1 0 0.117339 2.587797 -0.545442 10 6 0 -3.236230 0.362534 -0.008232 11 6 0 -3.017049 -1.022651 -0.014913 12 1 0 -2.322762 2.307556 0.026419 13 1 0 -4.251732 0.753406 -0.025379 14 1 0 -3.864376 -1.706898 -0.020663 15 1 0 0.921677 -1.733377 1.026102 16 1 0 0.292737 2.191947 1.213058 17 8 0 1.587467 1.327204 -0.124334 18 8 0 3.171570 -0.721723 0.502720 19 16 0 2.191208 -0.153044 -0.354266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3855318 0.6694688 0.5362006 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8226548884 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.009023 -0.000177 0.008125 Ang= 1.39 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) = -0.651964784831E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9981 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 0.000091996 0.000349130 0.001760795 2 6 -0.000477556 0.001442310 -0.000763801 3 6 -0.000537214 0.000289355 -0.002634802 4 6 0.000983506 -0.002718519 0.002631516 5 1 -0.000007558 0.000205438 0.000118211 6 1 0.000084739 0.001053049 -0.000660186 7 6 -0.000557075 0.000588663 0.001257214 8 6 -0.001374994 -0.000258928 0.000222990 9 1 -0.000774376 0.000091306 -0.001708001 10 6 -0.000405200 -0.000009526 0.000460234 11 6 -0.000156803 0.000229675 0.000077888 12 1 -0.000060573 -0.000129805 -0.000383585 13 1 -0.000066058 0.000015191 -0.000099653 14 1 -0.000043284 0.000045273 0.000173390 15 1 -0.001059144 0.002197974 0.001403180 16 1 -0.001733221 -0.002284705 -0.000625544 17 8 0.005487384 0.014490171 -0.000687552 18 8 -0.025846977 -0.006584743 -0.024529557 19 16 0.026452409 -0.009011307 0.023987264 ------------------------------------------------------------------- Cartesian Forces: Max 0.026452409 RMS 0.007212691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035345282 RMS 0.004041497 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.35D-02 DEPred=-1.91D-02 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 8.4853D-01 1.1941D+00 Trust test= 7.04D-01 RLast= 3.98D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00690 0.01007 0.01410 0.01564 0.01668 Eigenvalues --- 0.02024 0.02045 0.02070 0.02126 0.02130 Eigenvalues --- 0.02163 0.03826 0.05105 0.05923 0.06505 Eigenvalues --- 0.07172 0.10831 0.11215 0.12253 0.12526 Eigenvalues --- 0.13176 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19769 0.21999 0.22450 0.23039 0.24105 Eigenvalues --- 0.24611 0.24874 0.29058 0.30784 0.30921 Eigenvalues --- 0.31384 0.31680 0.33597 0.34842 0.34862 Eigenvalues --- 0.34950 0.35033 0.37447 0.40089 0.40751 Eigenvalues --- 0.41722 0.43768 0.45007 0.45920 0.46870 Eigenvalues --- 0.52500 RFO step: Lambda=-5.54407032D-03 EMin= 6.89500293D-03 Quartic linear search produced a step of -0.13829. Iteration 1 RMS(Cart)= 0.04021528 RMS(Int)= 0.00187765 Iteration 2 RMS(Cart)= 0.00215238 RMS(Int)= 0.00031289 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00031286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79914 -0.00109 -0.00055 -0.00148 -0.00183 2.79731 R2 2.09724 -0.00123 0.00096 -0.00511 -0.00416 2.09308 R3 2.10795 -0.00202 0.00049 -0.00714 -0.00665 2.10130 R4 3.51934 -0.00504 0.00087 -0.02912 -0.02826 3.49109 R5 2.64924 -0.00105 -0.00058 -0.00314 -0.00360 2.64564 R6 2.67194 -0.00100 -0.00004 -0.00201 -0.00209 2.66985 R7 2.84236 -0.00262 -0.00106 -0.01020 -0.01123 2.83114 R8 2.66620 -0.00169 -0.00054 -0.00308 -0.00366 2.66254 R9 2.11179 -0.00115 0.00243 -0.00919 -0.00676 2.10503 R10 2.09352 -0.00024 0.00132 -0.00419 -0.00288 2.09064 R11 2.69743 -0.00421 0.00173 -0.01506 -0.01351 2.68392 R12 2.05888 -0.00020 0.00008 -0.00053 -0.00045 2.05843 R13 2.62802 -0.00034 -0.00001 -0.00029 -0.00026 2.62776 R14 2.62931 -0.00057 -0.00005 -0.00099 -0.00100 2.62831 R15 2.05994 -0.00013 -0.00006 -0.00023 -0.00029 2.05965 R16 2.65022 -0.00047 -0.00005 -0.00041 -0.00037 2.64984 R17 2.05652 -0.00006 -0.00001 -0.00011 -0.00012 2.05640 R18 2.05814 -0.00006 -0.00001 -0.00009 -0.00010 2.05804 R19 3.05207 0.01087 -0.00263 0.02180 0.01894 3.07102 R20 2.68510 0.03535 0.03953 0.02238 0.06191 2.74700 A1 1.93919 0.00163 0.00088 0.00276 0.00401 1.94320 A2 1.91293 -0.00056 0.00183 0.00437 0.00597 1.91890 A3 2.04876 -0.00002 0.00048 -0.00375 -0.00361 2.04516 A4 1.81521 0.00046 0.00184 0.00327 0.00509 1.82030 A5 1.84283 -0.00096 -0.00293 0.00396 0.00108 1.84391 A6 1.88951 -0.00051 -0.00215 -0.01005 -0.01204 1.87747 A7 2.15540 0.00042 0.00187 -0.00202 -0.00047 2.15492 A8 2.04972 -0.00039 -0.00144 0.00218 0.00107 2.05079 A9 2.07755 -0.00005 -0.00041 -0.00006 -0.00047 2.07708 A10 2.16396 0.00091 -0.00031 -0.00143 -0.00236 2.16160 A11 2.08595 0.00034 0.00046 0.00238 0.00283 2.08877 A12 2.03230 -0.00124 -0.00021 0.00018 0.00031 2.03261 A13 1.92373 0.00035 0.00301 0.01076 0.01416 1.93789 A14 1.94708 0.00029 0.00149 -0.00604 -0.00449 1.94259 A15 2.03281 0.00124 -0.00484 0.00760 0.00154 2.03435 A16 1.90135 0.00040 0.00177 0.00356 0.00531 1.90666 A17 1.77320 -0.00089 -0.00281 0.00861 0.00579 1.77900 A18 1.87518 -0.00152 0.00123 -0.02352 -0.02176 1.85342 A19 2.08343 -0.00004 0.00004 -0.00012 -0.00003 2.08340 A20 2.11120 -0.00001 0.00017 -0.00052 -0.00046 2.11074 A21 2.08854 0.00005 -0.00020 0.00065 0.00049 2.08903 A22 2.11032 0.00008 -0.00003 -0.00095 -0.00110 2.10922 A23 2.08687 -0.00009 -0.00008 0.00041 0.00037 2.08723 A24 2.08599 0.00001 0.00011 0.00058 0.00073 2.08672 A25 2.08839 -0.00016 -0.00020 -0.00012 -0.00030 2.08809 A26 2.09981 0.00004 0.00004 -0.00010 -0.00007 2.09974 A27 2.09499 0.00012 0.00016 0.00022 0.00036 2.09535 A28 2.09226 -0.00019 -0.00006 0.00011 0.00007 2.09233 A29 2.09773 0.00010 -0.00005 0.00005 -0.00001 2.09772 A30 2.09320 0.00009 0.00011 -0.00017 -0.00007 2.09313 A31 2.28747 -0.00342 0.00791 -0.02552 -0.01903 2.26843 A32 1.79584 0.00063 -0.00498 0.01587 0.00981 1.80565 A33 1.74550 0.00613 -0.01758 0.05580 0.03830 1.78381 A34 2.13989 -0.00691 0.01483 -0.08065 -0.06468 2.07520 D1 -2.41257 -0.00140 0.00514 -0.04477 -0.03984 -2.45241 D2 0.76381 -0.00079 0.00402 -0.04823 -0.04419 0.71962 D3 1.87426 -0.00255 0.00127 -0.05285 -0.05188 1.82238 D4 -1.23255 -0.00195 0.00016 -0.05631 -0.05623 -1.28878 D5 -0.28984 -0.00135 0.00225 -0.03994 -0.03777 -0.32760 D6 2.88654 -0.00074 0.00114 -0.04340 -0.04211 2.84443 D7 0.32671 -0.00024 0.00100 -0.02529 -0.02470 0.30202 D8 2.54321 -0.00501 0.00904 -0.08425 -0.07580 2.46741 D9 2.49862 0.00111 0.00011 -0.02101 -0.02101 2.47761 D10 -1.56807 -0.00365 0.00815 -0.07996 -0.07212 -1.64019 D11 -1.84915 0.00098 0.00000 -0.01974 -0.01985 -1.86900 D12 0.36735 -0.00379 0.00803 -0.07870 -0.07095 0.29640 D13 -0.05429 0.00119 -0.00403 0.04848 0.04471 -0.00958 D14 3.13673 0.00101 -0.00271 0.02013 0.01773 -3.12873 D15 3.05199 0.00057 -0.00291 0.05203 0.04915 3.10114 D16 -0.04017 0.00038 -0.00159 0.02368 0.02216 -0.01801 D17 -0.00782 -0.00059 0.00155 -0.00794 -0.00656 -0.01438 D18 3.12677 -0.00056 0.00191 -0.00767 -0.00596 3.12081 D19 -3.11624 -0.00002 0.00044 -0.01120 -0.01070 -3.12694 D20 0.01836 0.00001 0.00081 -0.01093 -0.01011 0.00825 D21 2.33353 0.00049 -0.00530 0.04901 0.04388 2.37741 D22 -1.83500 0.00143 0.00018 0.05684 0.05736 -1.77764 D23 0.32625 0.00059 -0.00076 0.02531 0.02498 0.35124 D24 -0.85610 0.00071 -0.00656 0.07662 0.07013 -0.78596 D25 1.25856 0.00165 -0.00108 0.08445 0.08362 1.34218 D26 -2.86337 0.00081 -0.00202 0.05292 0.05124 -2.81213 D27 0.03424 -0.00051 0.00121 -0.02022 -0.01909 0.01515 D28 -3.11154 -0.00027 0.00099 -0.01049 -0.00954 -3.12107 D29 -3.06158 -0.00074 0.00243 -0.04642 -0.04404 -3.10562 D30 0.07582 -0.00050 0.00222 -0.03669 -0.03449 0.04134 D31 -0.22582 -0.00196 0.00574 -0.11462 -0.10856 -0.33439 D32 -2.31604 -0.00243 0.00634 -0.13779 -0.13098 -2.44702 D33 1.97197 -0.00192 0.00517 -0.13687 -0.13138 1.84059 D34 0.01044 -0.00031 0.00039 -0.00601 -0.00565 0.00479 D35 -3.12882 -0.00013 0.00008 -0.00252 -0.00244 -3.13126 D36 -3.13817 -0.00028 0.00076 -0.00574 -0.00506 3.13996 D37 0.00576 -0.00010 0.00045 -0.00225 -0.00184 0.00391 D38 -0.00537 0.00023 0.00002 0.00330 0.00333 -0.00204 D39 3.13454 0.00018 -0.00024 0.00618 0.00596 3.14050 D40 3.14041 -0.00001 0.00023 -0.00643 -0.00622 3.13419 D41 -0.00286 -0.00006 -0.00002 -0.00355 -0.00359 -0.00646 D42 -0.01696 0.00019 -0.00080 0.00984 0.00905 -0.00790 D43 3.12231 0.00001 -0.00049 0.00636 0.00585 3.12816 D44 3.12631 0.00024 -0.00055 0.00696 0.00643 3.13274 D45 -0.01761 0.00006 -0.00024 0.00349 0.00323 -0.01438 D46 -0.07822 0.00170 -0.00554 0.10557 0.09986 0.02165 D47 -2.01527 -0.00327 0.01505 0.06120 0.07591 -1.93936 Item Value Threshold Converged? Maximum Force 0.035345 0.000450 NO RMS Force 0.004041 0.000300 NO Maximum Displacement 0.182799 0.001800 NO RMS Displacement 0.040784 0.001200 NO Predicted change in Energy=-3.234622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770878 -1.223521 -0.025376 2 6 0 0.597813 -0.660043 -0.005639 3 6 0 0.869613 0.710876 -0.087775 4 6 0 -0.187217 1.764914 -0.216757 5 1 0 1.472313 -2.638169 0.114364 6 1 0 -0.869957 -2.066510 0.686209 7 6 0 1.676794 -1.569439 0.064178 8 6 0 2.205334 1.159089 -0.077357 9 1 0 0.024103 2.627352 0.455842 10 6 0 3.260242 0.255599 -0.004475 11 6 0 2.992443 -1.119221 0.061995 12 1 0 2.414772 2.227768 -0.121961 13 1 0 4.288587 0.611471 0.001964 14 1 0 3.815100 -1.831484 0.106541 15 1 0 -0.980158 -1.676842 -1.018934 16 1 0 -0.268826 2.126804 -1.259023 17 8 0 -1.501041 1.398710 0.179389 18 8 0 -3.190768 -0.506155 -0.564783 19 16 0 -2.162526 -0.073738 0.367331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480274 0.000000 3 C 2.537123 1.400014 0.000000 4 C 3.050906 2.557588 1.498173 0.000000 5 H 2.655685 2.166134 3.408843 4.717077 0.000000 6 H 1.107610 2.147360 3.367348 3.995159 2.477908 7 C 2.473616 1.412826 2.423730 3.830323 1.089272 8 C 3.812790 2.428684 1.408955 2.471995 3.872111 9 H 3.961412 3.368838 2.164091 1.113932 5.471712 10 C 4.293968 2.815481 2.435021 3.769360 3.403631 11 C 3.765780 2.439195 2.806794 4.301880 2.149590 12 H 4.697775 3.413843 2.165560 2.644536 4.961998 13 H 5.382020 3.903668 3.421596 4.627212 4.301651 14 H 4.627982 3.425755 3.895799 5.390468 2.477792 15 H 1.111960 2.133222 3.160681 3.621868 2.867599 16 H 3.605360 3.176248 2.161647 1.106320 5.255733 17 O 2.729681 2.945825 2.482839 1.420271 5.014125 18 O 2.580976 3.832710 4.265606 3.781560 5.172141 19 S 1.847405 2.846460 3.164903 2.761095 4.455598 6 7 8 9 10 6 H 0.000000 7 C 2.668322 0.000000 8 C 4.521608 2.782850 0.000000 9 H 4.783802 4.527455 2.682884 0.000000 10 C 4.788297 2.417186 1.390840 4.038528 0.000000 11 C 4.025560 1.390551 2.414468 4.796141 1.402236 12 H 5.466572 3.872731 1.089922 2.491751 2.148971 13 H 5.852381 3.403191 2.155486 4.738735 1.088200 14 H 4.726628 2.154720 3.401278 5.863011 2.162431 15 H 1.752569 2.871247 4.367657 4.659355 4.769114 16 H 4.661456 4.381611 2.907624 1.810281 4.186839 17 O 3.558494 4.349921 3.722976 1.977891 4.900033 18 O 3.063633 5.021884 5.668204 4.603904 6.519950 19 S 2.396572 4.131514 4.560243 3.476359 5.445468 11 12 13 14 15 11 C 0.000000 12 H 3.401453 0.000000 13 H 2.163075 2.477692 0.000000 14 H 1.089068 4.300077 2.490614 0.000000 15 H 4.154624 5.251294 5.834234 4.927992 0.000000 16 H 4.787238 2.916300 4.965515 5.849040 3.877030 17 O 5.152199 4.013943 5.845598 6.220998 3.341603 18 O 6.245061 6.252400 7.583604 7.161659 2.542352 19 S 5.268773 5.146649 6.497682 6.236161 2.426864 16 17 18 19 16 H 0.000000 17 O 2.029164 0.000000 18 O 3.994019 2.652825 0.000000 19 S 3.327689 1.625112 1.453651 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 0.735653 -1.269739 0.047825 2 6 0 -0.607683 -0.648530 0.020286 3 6 0 -0.820211 0.734125 0.076280 4 6 0 0.281230 1.744141 0.182196 5 1 0 -1.566544 -2.589259 -0.059040 6 1 0 0.796254 -2.129852 -0.647397 7 6 0 -1.724868 -1.511966 -0.029248 8 6 0 -2.135519 1.238963 0.060231 9 1 0 0.104942 2.601641 -0.506615 10 6 0 -3.228409 0.380335 0.007460 11 6 0 -3.019996 -1.005743 -0.032785 12 1 0 -2.298816 2.316310 0.084454 13 1 0 -4.240571 0.779820 -0.003525 14 1 0 -3.872565 -1.682774 -0.061500 15 1 0 0.928456 -1.712261 1.049552 16 1 0 0.381578 2.122350 1.217007 17 8 0 1.576888 1.314272 -0.209790 18 8 0 3.185764 -0.646557 0.567480 19 16 0 2.174054 -0.188576 -0.370496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3933009 0.6699431 0.5391636 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9722115182 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003758 -0.000828 0.001222 Ang= 0.46 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) = -0.695838186908E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002757232 0.000764273 -0.000227898 2 6 0.000256948 -0.000063756 -0.000141261 3 6 0.000627083 -0.000004530 0.000137754 4 6 -0.000172358 -0.000440717 -0.003496366 5 1 0.000081940 -0.000014534 0.000084348 6 1 0.000289098 -0.000321948 0.000318991 7 6 -0.000269640 -0.000262477 0.000857844 8 6 0.000262946 0.000234170 0.000863574 9 1 -0.000406864 0.000822296 -0.000423763 10 6 0.000266150 -0.000254252 0.000171798 11 6 0.000193246 0.000049662 -0.000287709 12 1 0.000071094 0.000064514 -0.000465296 13 1 0.000074407 -0.000001292 -0.000142944 14 1 0.000008729 -0.000011166 0.000247558 15 1 0.000125097 0.000131964 -0.000930431 16 1 0.000344094 0.000035105 -0.002524819 17 8 0.000665946 0.010124065 0.003844879 18 8 -0.001362154 0.003030740 -0.006604900 19 16 0.001701470 -0.013882115 0.008718639 ------------------------------------------------------------------- Cartesian Forces: Max 0.013882115 RMS 0.002890596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009083526 RMS 0.001568506 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.39D-03 DEPred=-3.23D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 1.4270D+00 1.0996D+00 Trust test= 1.36D+00 RLast= 3.67D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00627 0.00741 0.01317 0.01452 0.01633 Eigenvalues --- 0.02024 0.02043 0.02073 0.02126 0.02130 Eigenvalues --- 0.02162 0.03853 0.05064 0.05397 0.06497 Eigenvalues --- 0.07154 0.10725 0.11049 0.11953 0.12419 Eigenvalues --- 0.12969 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19566 0.22000 0.22482 0.23120 0.23858 Eigenvalues --- 0.24413 0.24705 0.29018 0.30783 0.30927 Eigenvalues --- 0.31535 0.31910 0.33574 0.34842 0.34862 Eigenvalues --- 0.34950 0.35033 0.37893 0.40153 0.40750 Eigenvalues --- 0.43736 0.44704 0.45919 0.46759 0.47762 Eigenvalues --- 0.58175 RFO step: Lambda=-4.57198061D-03 EMin= 6.26523523D-03 Quartic linear search produced a step of 0.91807. Iteration 1 RMS(Cart)= 0.07864452 RMS(Int)= 0.01294063 Iteration 2 RMS(Cart)= 0.01285150 RMS(Int)= 0.00178691 Iteration 3 RMS(Cart)= 0.00021337 RMS(Int)= 0.00177613 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00177613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79731 0.00070 -0.00168 0.00392 0.00357 2.80089 R2 2.09308 0.00042 -0.00382 0.00196 -0.00186 2.09122 R3 2.10130 0.00075 -0.00610 0.00422 -0.00188 2.09942 R4 3.49109 -0.00245 -0.02594 -0.01615 -0.04154 3.44955 R5 2.64564 0.00153 -0.00330 0.00309 -0.00005 2.64559 R6 2.66985 0.00021 -0.00192 0.00081 -0.00138 2.66847 R7 2.83114 0.00206 -0.01031 0.00803 -0.00271 2.82843 R8 2.66254 0.00068 -0.00336 0.00297 -0.00079 2.66175 R9 2.10503 0.00030 -0.00621 -0.00008 -0.00628 2.09874 R10 2.09064 0.00236 -0.00264 0.01161 0.00897 2.09961 R11 2.68392 0.00212 -0.01240 0.00915 -0.00450 2.67943 R12 2.05843 0.00000 -0.00041 0.00006 -0.00035 2.05808 R13 2.62776 0.00017 -0.00024 0.00104 0.00118 2.62895 R14 2.62831 0.00043 -0.00092 0.00192 0.00129 2.62959 R15 2.05965 0.00010 -0.00026 0.00055 0.00028 2.05994 R16 2.64984 -0.00003 -0.00034 0.00066 0.00100 2.65084 R17 2.05640 0.00007 -0.00011 0.00037 0.00025 2.05666 R18 2.05804 0.00002 -0.00010 0.00016 0.00006 2.05810 R19 3.07102 0.00908 0.01739 0.03157 0.04791 3.11893 R20 2.74700 0.00430 0.05683 -0.01870 0.03814 2.78514 A1 1.94320 0.00086 0.00368 -0.00373 0.00172 1.94493 A2 1.91890 -0.00113 0.00548 -0.00421 0.00032 1.91923 A3 2.04516 -0.00040 -0.00331 -0.00680 -0.01173 2.03342 A4 1.82030 0.00021 0.00467 0.00372 0.00822 1.82852 A5 1.84391 -0.00067 0.00099 -0.00184 -0.00051 1.84340 A6 1.87747 0.00124 -0.01105 0.01462 0.00421 1.88168 A7 2.15492 0.00058 -0.00044 -0.00410 -0.00724 2.14769 A8 2.05079 -0.00063 0.00098 0.00236 0.00599 2.05679 A9 2.07708 0.00004 -0.00044 0.00141 0.00095 2.07803 A10 2.16160 0.00079 -0.00216 -0.00633 -0.01297 2.14863 A11 2.08877 -0.00056 0.00259 -0.00097 0.00219 2.09097 A12 2.03261 -0.00024 0.00029 0.00722 0.01098 2.04359 A13 1.93789 0.00020 0.01300 -0.00281 0.01285 1.95073 A14 1.94259 -0.00014 -0.00412 0.00318 -0.00017 1.94242 A15 2.03435 -0.00040 0.00141 -0.01068 -0.01736 2.01698 A16 1.90666 -0.00008 0.00487 -0.00253 0.00184 1.90849 A17 1.77900 -0.00083 0.00532 -0.00949 -0.00281 1.77619 A18 1.85342 0.00125 -0.01997 0.02226 0.00589 1.85931 A19 2.08340 0.00003 -0.00003 0.00138 0.00172 2.08512 A20 2.11074 0.00013 -0.00042 -0.00099 -0.00214 2.10860 A21 2.08903 -0.00015 0.00045 -0.00041 0.00040 2.08943 A22 2.10922 0.00018 -0.00101 -0.00078 -0.00276 2.10646 A23 2.08723 -0.00005 0.00034 0.00096 0.00176 2.08900 A24 2.08672 -0.00013 0.00067 -0.00013 0.00100 2.08772 A25 2.08809 0.00011 -0.00027 0.00079 0.00065 2.08874 A26 2.09974 -0.00004 -0.00006 -0.00015 -0.00028 2.09946 A27 2.09535 -0.00007 0.00033 -0.00064 -0.00037 2.09498 A28 2.09233 0.00010 0.00006 0.00079 0.00109 2.09342 A29 2.09772 -0.00006 -0.00001 -0.00046 -0.00059 2.09713 A30 2.09313 -0.00004 -0.00007 -0.00033 -0.00052 2.09261 A31 2.26843 -0.00326 -0.01747 -0.02640 -0.05152 2.21692 A32 1.80565 0.00174 0.00901 0.00593 0.00855 1.81421 A33 1.78381 0.00079 0.03516 -0.00043 0.03447 1.81828 A34 2.07520 -0.00543 -0.05938 -0.10045 -0.15661 1.91860 D1 -2.45241 -0.00133 -0.03658 -0.06467 -0.10214 -2.55455 D2 0.71962 -0.00080 -0.04057 -0.05196 -0.09243 0.62720 D3 1.82238 -0.00141 -0.04763 -0.06451 -0.11341 1.70897 D4 -1.28878 -0.00088 -0.05162 -0.05180 -0.10370 -1.39247 D5 -0.32760 -0.00183 -0.03467 -0.07562 -0.11042 -0.43803 D6 2.84443 -0.00129 -0.03866 -0.06291 -0.10071 2.74371 D7 0.30202 0.00103 -0.02267 0.02186 -0.00369 0.29833 D8 2.46741 -0.00392 -0.06959 -0.08749 -0.15936 2.30805 D9 2.47761 0.00134 -0.01929 0.01070 -0.00989 2.46771 D10 -1.64019 -0.00361 -0.06621 -0.09865 -0.16557 -1.80575 D11 -1.86900 0.00181 -0.01822 0.02025 0.00097 -1.86803 D12 0.29640 -0.00314 -0.06514 -0.08911 -0.15471 0.14169 D13 -0.00958 0.00040 0.04105 0.02402 0.06615 0.05657 D14 -3.12873 0.00068 0.01627 0.02893 0.04651 -3.08222 D15 3.10114 -0.00015 0.04512 0.01114 0.05641 -3.12564 D16 -0.01801 0.00013 0.02035 0.01605 0.03677 0.01876 D17 -0.01438 -0.00046 -0.00602 -0.01813 -0.02498 -0.03937 D18 3.12081 -0.00044 -0.00547 -0.02099 -0.02753 3.09328 D19 -3.12694 0.00004 -0.00983 -0.00591 -0.01552 3.14072 D20 0.00825 0.00006 -0.00928 -0.00876 -0.01806 -0.00981 D21 2.37741 0.00053 0.04028 0.06706 0.10740 2.48481 D22 -1.77764 0.00047 0.05266 0.06407 0.11875 -1.65889 D23 0.35124 0.00174 0.02294 0.08872 0.11332 0.46456 D24 -0.78596 0.00025 0.06439 0.06220 0.12645 -0.65951 D25 1.34218 0.00019 0.07677 0.05921 0.13780 1.47997 D26 -2.81213 0.00146 0.04704 0.08386 0.13237 -2.67976 D27 0.01515 -0.00020 -0.01753 -0.01141 -0.02929 -0.01414 D28 -3.12107 -0.00035 -0.00876 -0.02136 -0.03024 3.13187 D29 -3.10562 0.00005 -0.04043 -0.00669 -0.04747 3.13009 D30 0.04134 -0.00011 -0.03166 -0.01664 -0.04842 -0.00709 D31 -0.33439 -0.00184 -0.09967 -0.15290 -0.24995 -0.58434 D32 -2.44702 -0.00128 -0.12025 -0.13682 -0.25449 -2.70151 D33 1.84059 -0.00130 -0.12061 -0.13818 -0.25749 1.58310 D34 0.00479 -0.00017 -0.00519 -0.00353 -0.00890 -0.00410 D35 -3.13126 -0.00012 -0.00224 -0.00337 -0.00558 -3.13684 D36 3.13996 -0.00015 -0.00464 -0.00638 -0.01144 3.12852 D37 0.00391 -0.00011 -0.00169 -0.00623 -0.00812 -0.00421 D38 -0.00204 0.00008 0.00305 -0.00098 0.00218 0.00013 D39 3.14050 -0.00003 0.00547 -0.00303 0.00257 -3.14011 D40 3.13419 0.00024 -0.00571 0.00898 0.00313 3.13731 D41 -0.00646 0.00013 -0.00330 0.00693 0.00352 -0.00293 D42 -0.00790 0.00009 0.00831 0.00840 0.01686 0.00895 D43 3.12816 0.00005 0.00537 0.00825 0.01355 -3.14147 D44 3.13274 0.00020 0.00590 0.01044 0.01646 -3.13398 D45 -0.01438 0.00016 0.00296 0.01029 0.01316 -0.00122 D46 0.02165 0.00073 0.09168 0.09401 0.18394 0.20558 D47 -1.93936 0.00117 0.06969 0.13921 0.20748 -1.73188 Item Value Threshold Converged? Maximum Force 0.009084 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.427249 0.001800 NO RMS Displacement 0.085830 0.001200 NO Predicted change in Energy=-3.769719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766679 -1.239422 -0.063326 2 6 0 0.601800 -0.673070 -0.005638 3 6 0 0.865091 0.698685 -0.100143 4 6 0 -0.212256 1.733082 -0.198006 5 1 0 1.486968 -2.641915 0.177034 6 1 0 -0.860769 -2.135882 0.578647 7 6 0 1.684237 -1.573452 0.102312 8 6 0 2.196978 1.156912 -0.109209 9 1 0 0.044962 2.650889 0.372009 10 6 0 3.256991 0.261085 -0.008241 11 6 0 2.996941 -1.112818 0.103602 12 1 0 2.400057 2.224693 -0.192037 13 1 0 4.283571 0.622426 -0.014531 14 1 0 3.823847 -1.817140 0.182951 15 1 0 -0.983866 -1.602669 -1.090518 16 1 0 -0.418029 2.002453 -1.256102 17 8 0 -1.458043 1.375293 0.376811 18 8 0 -3.127464 -0.280065 -0.636691 19 16 0 -2.128593 -0.131624 0.436809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482166 0.000000 3 C 2.533828 1.399988 0.000000 4 C 3.026765 2.547403 1.496740 0.000000 5 H 2.665274 2.166389 3.409276 4.708356 0.000000 6 H 1.106628 2.149492 3.387347 3.999081 2.435001 7 C 2.479113 1.412095 2.423757 3.823617 1.089087 8 C 3.811534 2.429848 1.408538 2.478763 3.875195 9 H 3.997849 3.391370 2.169479 1.110606 5.489186 10 C 4.294703 2.814728 2.433337 3.773388 3.405101 11 C 3.769447 2.437624 2.804967 4.299890 2.150244 12 H 4.695196 3.415480 2.166394 2.658174 4.965261 13 H 5.382739 3.903054 3.420402 4.634617 4.302744 14 H 4.633287 3.424333 3.894067 5.388816 2.478164 15 H 1.110964 2.134351 3.113794 3.538248 2.965086 16 H 3.471890 3.124442 2.163897 1.111067 5.220445 17 O 2.740153 2.930019 2.466219 1.417891 4.985074 18 O 2.611976 3.802642 4.145640 3.569825 5.247234 19 S 1.825421 2.818505 3.152757 2.748176 4.409232 6 7 8 9 10 6 H 0.000000 7 C 2.649580 0.000000 8 C 4.545928 2.786133 0.000000 9 H 4.876087 4.539275 2.663590 0.000000 10 C 4.800608 2.418947 1.391520 4.021553 0.000000 11 C 4.019235 1.391178 2.415969 4.790794 1.402763 12 H 5.499232 3.876202 1.090072 2.458915 2.150320 13 H 5.867227 3.404713 2.156040 4.714858 1.088335 14 H 4.712091 2.154952 3.402507 5.854828 2.162614 15 H 1.756583 2.922750 4.323890 4.614134 4.757075 16 H 4.548422 4.364850 2.978014 1.812615 4.253856 17 O 3.567328 4.317913 3.693655 1.971343 4.860173 18 O 3.171595 5.037007 5.540111 4.435341 6.438094 19 S 2.375826 4.090040 4.546321 3.531419 5.418192 11 12 13 14 15 11 C 0.000000 12 H 3.403329 0.000000 13 H 2.163433 2.479192 0.000000 14 H 1.089101 4.301652 2.490347 0.000000 15 H 4.184817 5.187186 5.818478 4.978135 0.000000 16 H 4.818270 3.020469 5.054801 5.886738 3.653012 17 O 5.110012 3.991241 5.803972 6.174754 3.353530 18 O 6.224937 6.084818 7.491663 7.166251 2.559347 19 S 5.229232 5.143573 6.472106 6.191685 2.409793 16 17 18 19 16 H 0.000000 17 O 2.035034 0.000000 18 O 3.596470 2.560149 0.000000 19 S 3.216560 1.650466 1.473832 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 0.724681 -1.297762 0.113454 2 6 0 -0.608963 -0.655137 0.041047 3 6 0 -0.793185 0.731111 0.106946 4 6 0 0.341650 1.703787 0.186200 5 1 0 -1.605481 -2.573288 -0.103495 6 1 0 0.767893 -2.211111 -0.509885 7 6 0 -1.741176 -1.493962 -0.051037 8 6 0 -2.096581 1.265082 0.103569 9 1 0 0.138199 2.622964 -0.403010 10 6 0 -3.206153 0.429660 0.018426 11 6 0 -3.025271 -0.958901 -0.064771 12 1 0 -2.238125 2.344227 0.164133 13 1 0 -4.210305 0.849352 0.014959 14 1 0 -3.891153 -1.616103 -0.131664 15 1 0 0.919475 -1.651746 1.148342 16 1 0 0.561330 1.982536 1.239058 17 8 0 1.565506 1.263414 -0.378304 18 8 0 3.135982 -0.463873 0.672624 19 16 0 2.148516 -0.280402 -0.406000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4001904 0.6763656 0.5495524 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 339.7155525923 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.011834 -0.000668 0.004753 Ang= 1.46 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) = -0.741400922181E-01 A.U. after 17 cycles NFock= 16 Conv=0.76D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001033193 -0.000434104 0.000183950 2 6 0.001041626 -0.001306381 -0.000249144 3 6 0.002010486 0.000598162 0.001472266 4 6 -0.002201742 0.000320619 -0.008329417 5 1 0.000124168 -0.000002319 0.000070750 6 1 0.000775331 -0.001863828 0.000317791 7 6 -0.000320936 -0.000114541 0.000415820 8 6 0.000258930 -0.000394190 0.001060431 9 1 0.000213149 0.001664194 0.000065907 10 6 -0.000041423 -0.000700520 -0.000079761 11 6 0.000167709 0.000558068 -0.000431097 12 1 -0.000080399 -0.000050627 -0.000023462 13 1 0.000025528 -0.000028126 -0.000065086 14 1 -0.000009693 0.000013012 0.000178835 15 1 0.000848598 -0.000599501 -0.002225352 16 1 0.001092392 0.000037052 -0.000917866 17 8 0.000834900 0.004815134 0.009667931 18 8 0.007269123 0.000117095 0.005854797 19 16 -0.010974551 -0.002629199 -0.006967292 ------------------------------------------------------------------- Cartesian Forces: Max 0.010974551 RMS 0.002911602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009202829 RMS 0.001467952 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.56D-03 DEPred=-3.77D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-01 DXNew= 1.8492D+00 2.2431D+00 Trust test= 1.21D+00 RLast= 7.48D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00762 0.01343 0.01456 0.01646 Eigenvalues --- 0.02026 0.02046 0.02073 0.02126 0.02130 Eigenvalues --- 0.02162 0.03931 0.05416 0.06137 0.06544 Eigenvalues --- 0.07178 0.10751 0.11536 0.11954 0.12315 Eigenvalues --- 0.12775 0.15999 0.15999 0.16000 0.16001 Eigenvalues --- 0.19703 0.22000 0.22433 0.22918 0.23152 Eigenvalues --- 0.24154 0.24648 0.29049 0.30826 0.30954 Eigenvalues --- 0.31532 0.31842 0.33459 0.34844 0.34863 Eigenvalues --- 0.34951 0.35033 0.37571 0.40161 0.40762 Eigenvalues --- 0.43734 0.44718 0.45919 0.46525 0.46903 Eigenvalues --- 0.62718 RFO step: Lambda=-1.90991759D-03 EMin= 4.19124304D-03 Quartic linear search produced a step of 0.51331. Iteration 1 RMS(Cart)= 0.07015394 RMS(Int)= 0.01082067 Iteration 2 RMS(Cart)= 0.01125966 RMS(Int)= 0.00245369 Iteration 3 RMS(Cart)= 0.00015638 RMS(Int)= 0.00244966 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00244966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80089 0.00071 0.00183 0.00164 0.00545 2.80634 R2 2.09122 0.00163 -0.00095 0.00510 0.00415 2.09537 R3 2.09942 0.00209 -0.00097 0.00587 0.00491 2.10432 R4 3.44955 0.00274 -0.02132 0.01839 -0.00159 3.44796 R5 2.64559 0.00183 -0.00003 0.00228 0.00222 2.64781 R6 2.66847 -0.00005 -0.00071 -0.00147 -0.00255 2.66592 R7 2.82843 0.00329 -0.00139 0.00711 0.00467 2.83310 R8 2.66175 0.00019 -0.00040 -0.00186 -0.00286 2.65889 R9 2.09874 0.00146 -0.00323 0.00452 0.00129 2.10004 R10 2.09961 0.00068 0.00460 -0.00095 0.00365 2.10326 R11 2.67943 0.00445 -0.00231 0.00840 0.00400 2.68343 R12 2.05808 -0.00002 -0.00018 -0.00024 -0.00042 2.05765 R13 2.62895 -0.00009 0.00061 -0.00022 0.00098 2.62993 R14 2.62959 0.00019 0.00066 0.00004 0.00108 2.63067 R15 2.05994 -0.00006 0.00015 -0.00049 -0.00034 2.05960 R16 2.65084 -0.00068 0.00051 -0.00166 -0.00017 2.65067 R17 2.05666 0.00002 0.00013 -0.00007 0.00006 2.05671 R18 2.05810 0.00000 0.00003 -0.00009 -0.00005 2.05805 R19 3.11893 0.00549 0.02459 0.01507 0.03836 3.15729 R20 2.78514 -0.00920 0.01958 -0.01223 0.00735 2.79249 A1 1.94493 -0.00039 0.00089 -0.00144 0.00154 1.94647 A2 1.91923 -0.00096 0.00017 -0.00986 -0.01078 1.90845 A3 2.03342 -0.00061 -0.00602 -0.01010 -0.01780 2.01562 A4 1.82852 -0.00010 0.00422 0.00034 0.00428 1.83280 A5 1.84340 0.00074 -0.00026 0.01186 0.01204 1.85544 A6 1.88168 0.00146 0.00216 0.01122 0.01377 1.89544 A7 2.14769 0.00039 -0.00372 -0.00578 -0.01339 2.13430 A8 2.05679 -0.00060 0.00308 0.00359 0.01043 2.06722 A9 2.07803 0.00020 0.00049 0.00199 0.00249 2.08052 A10 2.14863 0.00082 -0.00666 -0.00579 -0.01926 2.12937 A11 2.09097 -0.00098 0.00113 -0.00175 0.00067 2.09164 A12 2.04359 0.00016 0.00564 0.00752 0.01859 2.06218 A13 1.95073 -0.00024 0.00659 -0.00280 0.00750 1.95824 A14 1.94242 -0.00018 -0.00009 0.00514 0.00664 1.94906 A15 2.01698 -0.00068 -0.00891 -0.01541 -0.03630 1.98068 A16 1.90849 -0.00030 0.00094 -0.00246 -0.00230 1.90620 A17 1.77619 -0.00060 -0.00144 -0.00539 -0.00392 1.77227 A18 1.85931 0.00205 0.00302 0.02117 0.02889 1.88820 A19 2.08512 0.00010 0.00088 0.00156 0.00293 2.08805 A20 2.10860 0.00006 -0.00110 -0.00153 -0.00359 2.10501 A21 2.08943 -0.00016 0.00020 -0.00003 0.00065 2.09008 A22 2.10646 0.00041 -0.00142 0.00007 -0.00273 2.10373 A23 2.08900 -0.00028 0.00091 -0.00087 0.00072 2.08972 A24 2.08772 -0.00013 0.00051 0.00082 0.00202 2.08974 A25 2.08874 0.00023 0.00033 0.00096 0.00151 2.09025 A26 2.09946 -0.00009 -0.00014 -0.00036 -0.00061 2.09885 A27 2.09498 -0.00015 -0.00019 -0.00061 -0.00090 2.09408 A28 2.09342 0.00008 0.00056 0.00032 0.00129 2.09471 A29 2.09713 -0.00005 -0.00030 -0.00015 -0.00066 2.09646 A30 2.09261 -0.00004 -0.00027 -0.00013 -0.00061 2.09200 A31 2.21692 -0.00268 -0.02644 -0.02896 -0.06588 2.15104 A32 1.81421 0.00147 0.00439 0.00112 -0.00287 1.81133 A33 1.81828 -0.00169 0.01769 0.00037 0.01699 1.83527 A34 1.91860 0.00010 -0.08039 0.00620 -0.07030 1.84830 D1 -2.55455 -0.00102 -0.05243 -0.04821 -0.10144 -2.65599 D2 0.62720 -0.00080 -0.04744 -0.04221 -0.08966 0.53754 D3 1.70897 -0.00009 -0.05821 -0.04174 -0.10103 1.60794 D4 -1.39247 0.00014 -0.05323 -0.03575 -0.08924 -1.48172 D5 -0.43803 -0.00080 -0.05668 -0.04105 -0.09749 -0.53552 D6 2.74371 -0.00058 -0.05170 -0.03506 -0.08570 2.65801 D7 0.29833 -0.00004 -0.00189 0.00954 0.00440 0.30273 D8 2.30805 -0.00001 -0.08180 0.01698 -0.06769 2.24036 D9 2.46771 -0.00037 -0.00508 0.01022 0.00378 2.47149 D10 -1.80575 -0.00034 -0.08499 0.01766 -0.06831 -1.87406 D11 -1.86803 0.00049 0.00050 0.02081 0.02042 -1.84761 D12 0.14169 0.00051 -0.07941 0.02825 -0.05167 0.09002 D13 0.05657 -0.00001 0.03396 -0.00616 0.02879 0.08536 D14 -3.08222 0.00024 0.02387 0.00287 0.02768 -3.05454 D15 -3.12564 -0.00026 0.02895 -0.01219 0.01709 -3.10855 D16 0.01876 -0.00001 0.01887 -0.00316 0.01598 0.03474 D17 -0.03937 -0.00021 -0.01282 -0.00655 -0.02015 -0.05952 D18 3.09328 -0.00025 -0.01413 -0.00621 -0.02133 3.07195 D19 3.14072 0.00000 -0.00797 -0.00062 -0.00836 3.13237 D20 -0.00981 -0.00004 -0.00927 -0.00028 -0.00954 -0.01935 D21 2.48481 0.00066 0.05513 0.07406 0.12843 2.61324 D22 -1.65889 -0.00003 0.06095 0.07257 0.13578 -1.52311 D23 0.46456 0.00206 0.05817 0.09347 0.15219 0.61675 D24 -0.65951 0.00041 0.06491 0.06524 0.12950 -0.53002 D25 1.47997 -0.00027 0.07073 0.06376 0.13685 1.61682 D26 -2.67976 0.00182 0.06795 0.08466 0.15325 -2.52651 D27 -0.01414 0.00005 -0.01504 0.00485 -0.01042 -0.02456 D28 3.13187 -0.00007 -0.01552 0.00120 -0.01435 3.11752 D29 3.13009 0.00029 -0.02437 0.01336 -0.01143 3.11866 D30 -0.00709 0.00016 -0.02486 0.00971 -0.01535 -0.02244 D31 -0.58434 -0.00197 -0.12830 -0.12740 -0.25175 -0.83609 D32 -2.70151 -0.00090 -0.13063 -0.11200 -0.23962 -2.94113 D33 1.58310 -0.00107 -0.13217 -0.11472 -0.24606 1.33704 D34 -0.00410 0.00003 -0.00457 0.00211 -0.00261 -0.00672 D35 -3.13684 -0.00004 -0.00286 -0.00275 -0.00558 3.14076 D36 3.12852 -0.00001 -0.00587 0.00246 -0.00378 3.12474 D37 -0.00421 -0.00008 -0.00417 -0.00240 -0.00675 -0.01096 D38 0.00013 -0.00005 0.00112 -0.00298 -0.00178 -0.00165 D39 -3.14011 -0.00006 0.00132 -0.00233 -0.00090 -3.14101 D40 3.13731 0.00007 0.00160 0.00066 0.00214 3.13945 D41 -0.00293 0.00007 0.00181 0.00131 0.00302 0.00009 D42 0.00895 0.00002 0.00865 -0.00047 0.00831 0.01726 D43 -3.14147 0.00009 0.00696 0.00437 0.01127 -3.13020 D44 -3.13398 0.00003 0.00845 -0.00112 0.00742 -3.12656 D45 -0.00122 0.00010 0.00675 0.00372 0.01039 0.00916 D46 0.20558 0.00141 0.09442 0.07470 0.16591 0.37149 D47 -1.73188 0.00258 0.10650 0.07122 0.17530 -1.55659 Item Value Threshold Converged? Maximum Force 0.009203 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.323398 0.001800 NO RMS Displacement 0.077266 0.001200 NO Predicted change in Energy=-1.772966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764125 -1.243030 -0.107111 2 6 0 0.608042 -0.683492 -0.009878 3 6 0 0.864805 0.690397 -0.108642 4 6 0 -0.239058 1.699591 -0.211861 5 1 0 1.498542 -2.646470 0.210907 6 1 0 -0.856874 -2.193300 0.456692 7 6 0 1.690487 -1.578114 0.124899 8 6 0 2.192595 1.155866 -0.114729 9 1 0 0.040450 2.675339 0.240643 10 6 0 3.255081 0.264538 0.005999 11 6 0 3.000552 -1.108632 0.136790 12 1 0 2.390850 2.222937 -0.214310 13 1 0 4.280379 0.629612 0.001285 14 1 0 3.830160 -1.806309 0.242043 15 1 0 -0.977936 -1.513779 -1.165882 16 1 0 -0.550607 1.861411 -1.268043 17 8 0 -1.392000 1.356307 0.542665 18 8 0 -3.085909 -0.108930 -0.602588 19 16 0 -2.099691 -0.156483 0.496854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485052 0.000000 3 C 2.528153 1.401161 0.000000 4 C 2.990934 2.537216 1.499214 0.000000 5 H 2.681500 2.166799 3.411512 4.699599 0.000000 6 H 1.108824 2.154806 3.405803 3.997907 2.411173 7 C 2.488219 1.410745 2.425374 3.818365 1.088863 8 C 3.807486 2.430028 1.407026 2.493594 3.878853 9 H 4.015207 3.415650 2.177511 1.111291 5.518021 10 C 4.294132 2.811730 2.430620 3.783629 3.406080 11 C 3.774963 2.434411 2.803241 4.301483 2.150924 12 H 4.688100 3.415775 2.165330 2.681476 4.968716 13 H 5.381967 3.900055 3.417883 4.649258 4.302938 14 H 4.641837 3.421436 3.892281 5.390353 2.478564 15 H 1.113560 2.130974 3.061347 3.432469 3.051472 16 H 3.321281 3.066265 2.172298 1.113000 5.167911 17 O 2.751906 2.909683 2.441477 1.420011 4.948487 18 O 2.631037 3.785063 4.060917 3.395287 5.302648 19 S 1.824580 2.804699 3.141985 2.721993 4.385098 6 7 8 9 10 6 H 0.000000 7 C 2.641512 0.000000 8 C 4.565380 2.790015 0.000000 9 H 4.955352 4.563758 2.658348 0.000000 10 C 4.811679 2.420218 1.392090 4.025030 0.000000 11 C 4.019773 1.391698 2.417438 4.805354 1.402672 12 H 5.522780 3.879892 1.089891 2.436397 2.151919 13 H 5.879422 3.405419 2.156211 4.713734 1.088365 14 H 4.707878 2.154993 3.403437 5.869163 2.162138 15 H 1.763279 2.964918 4.276002 4.534769 4.738581 16 H 4.416922 4.335105 3.058282 1.813274 4.319311 17 O 3.590747 4.276341 3.649886 1.970526 4.803679 18 O 3.230367 5.049921 5.449800 4.270516 6.381066 19 S 2.386385 4.065076 4.529902 3.558800 5.393679 11 12 13 14 15 11 C 0.000000 12 H 3.405049 0.000000 13 H 2.162825 2.481025 0.000000 14 H 1.089073 4.302871 2.488850 0.000000 15 H 4.205885 5.120278 5.797093 5.018527 0.000000 16 H 4.837918 3.145349 5.144604 5.909624 3.403668 17 O 5.053235 3.953987 5.744308 6.112567 3.365706 18 O 6.212173 5.965169 7.427807 7.171227 2.595082 19 S 5.200838 5.131505 6.447390 6.160356 2.421833 16 17 18 19 16 H 0.000000 17 O 2.059548 0.000000 18 O 3.279151 2.515522 0.000000 19 S 3.096195 1.670766 1.477721 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 0.716315 -1.313971 0.191904 2 6 0 -0.612374 -0.662300 0.068246 3 6 0 -0.773063 0.728071 0.133827 4 6 0 0.397881 1.659769 0.225868 5 1 0 -1.636314 -2.562798 -0.117952 6 1 0 0.747104 -2.281051 -0.349667 7 6 0 -1.753650 -1.481955 -0.057671 8 6 0 -2.064969 1.285192 0.116003 9 1 0 0.191362 2.642051 -0.251039 10 6 0 -3.186227 0.467750 0.004261 11 6 0 -3.027439 -0.922481 -0.093376 12 1 0 -2.188806 2.365506 0.189816 13 1 0 -4.183421 0.903581 -0.009615 14 1 0 -3.902962 -1.562714 -0.191571 15 1 0 0.901472 -1.574700 1.258559 16 1 0 0.710871 1.823551 1.281322 17 8 0 1.530404 1.219593 -0.509024 18 8 0 3.107504 -0.333826 0.685754 19 16 0 2.129912 -0.337501 -0.422379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4088524 0.6820184 0.5579168 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 340.3396887987 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008695 -0.000932 0.003492 Ang= 1.08 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) = -0.765705255934E-01 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234145 -0.000864655 -0.000280865 2 6 -0.000075277 -0.001972143 -0.000391595 3 6 0.001860747 0.001552191 0.000398077 4 6 -0.001799217 0.001185857 -0.006748311 5 1 0.000071596 0.000048242 0.000046375 6 1 0.000324513 -0.000303121 -0.000586441 7 6 -0.000802820 0.000008448 0.000349885 8 6 -0.000353001 -0.000257345 0.000923804 9 1 0.000364285 0.001073160 -0.000730118 10 6 0.000231156 -0.001052506 0.000011796 11 6 0.000498032 0.000898543 -0.000094035 12 1 -0.000065172 -0.000006551 0.000278534 13 1 0.000034040 0.000003916 -0.000019559 14 1 0.000014251 -0.000027880 -0.000046212 15 1 0.000188257 -0.000057688 -0.000609320 16 1 0.000780998 -0.000515666 0.000943663 17 8 0.002390781 -0.000065578 0.009136889 18 8 0.007159999 -0.004501785 0.007425577 19 16 -0.011057313 0.004854560 -0.010008145 ------------------------------------------------------------------- Cartesian Forces: Max 0.011057313 RMS 0.003054127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010448103 RMS 0.001435434 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.43D-03 DEPred=-1.77D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 3.1100D+00 1.9947D+00 Trust test= 1.37D+00 RLast= 6.65D-01 DXMaxT set to 1.99D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00793 0.01382 0.01476 0.01648 Eigenvalues --- 0.02026 0.02046 0.02075 0.02126 0.02130 Eigenvalues --- 0.02164 0.04015 0.05573 0.06567 0.07063 Eigenvalues --- 0.07276 0.10669 0.11553 0.11961 0.12402 Eigenvalues --- 0.13230 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.19092 0.21866 0.22000 0.22543 0.23064 Eigenvalues --- 0.23993 0.24605 0.29036 0.30734 0.30930 Eigenvalues --- 0.31521 0.32477 0.33377 0.34843 0.34863 Eigenvalues --- 0.34950 0.35033 0.37194 0.40130 0.40774 Eigenvalues --- 0.43707 0.44267 0.45868 0.45998 0.46849 Eigenvalues --- 0.58623 RFO step: Lambda=-1.72030752D-03 EMin= 2.44962479D-03 Quartic linear search produced a step of 0.73057. Iteration 1 RMS(Cart)= 0.07549929 RMS(Int)= 0.01472212 Iteration 2 RMS(Cart)= 0.01640936 RMS(Int)= 0.00347633 Iteration 3 RMS(Cart)= 0.00029973 RMS(Int)= 0.00346619 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00346619 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00346619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80634 -0.00021 0.00399 -0.00048 0.00615 2.81250 R2 2.09537 -0.00007 0.00303 -0.00193 0.00111 2.09648 R3 2.10432 0.00056 0.00358 0.00038 0.00396 2.10829 R4 3.44796 0.00174 -0.00116 0.00969 0.01119 3.45915 R5 2.64781 0.00148 0.00162 0.00334 0.00448 2.65229 R6 2.66592 -0.00034 -0.00186 -0.00187 -0.00424 2.66168 R7 2.83310 0.00149 0.00342 0.00291 0.00437 2.83747 R8 2.65889 -0.00017 -0.00209 -0.00177 -0.00470 2.65419 R9 2.10004 0.00074 0.00095 0.00305 0.00400 2.10404 R10 2.10326 -0.00119 0.00267 -0.00552 -0.00285 2.10042 R11 2.68343 0.00397 0.00293 0.01082 0.01043 2.69386 R12 2.05765 -0.00006 -0.00031 -0.00031 -0.00062 2.05703 R13 2.62993 0.00036 0.00072 0.00166 0.00322 2.63315 R14 2.63067 0.00047 0.00079 0.00171 0.00301 2.63368 R15 2.05960 -0.00004 -0.00025 -0.00019 -0.00044 2.05915 R16 2.65067 -0.00082 -0.00013 -0.00152 -0.00028 2.65038 R17 2.05671 0.00003 0.00004 0.00011 0.00015 2.05687 R18 2.05805 0.00002 -0.00004 0.00008 0.00004 2.05809 R19 3.15729 0.00259 0.02803 0.00805 0.03467 3.19196 R20 2.79249 -0.01045 0.00537 -0.01305 -0.00768 2.78481 A1 1.94647 -0.00070 0.00113 0.00034 0.00380 1.95027 A2 1.90845 0.00014 -0.00787 0.00093 -0.00789 1.90056 A3 2.01562 0.00013 -0.01301 -0.00388 -0.01906 1.99656 A4 1.83280 -0.00013 0.00313 -0.00121 0.00154 1.83435 A5 1.85544 0.00034 0.00879 0.00106 0.01082 1.86626 A6 1.89544 0.00020 0.01006 0.00304 0.01315 1.90860 A7 2.13430 0.00058 -0.00978 -0.00370 -0.01892 2.11538 A8 2.06722 -0.00052 0.00762 0.00353 0.01646 2.08367 A9 2.08052 -0.00005 0.00182 0.00043 0.00233 2.08285 A10 2.12937 -0.00009 -0.01407 -0.01065 -0.03490 2.09447 A11 2.09164 -0.00050 0.00049 0.00024 0.00290 2.09454 A12 2.06218 0.00059 0.01358 0.01042 0.03196 2.09414 A13 1.95824 -0.00025 0.00548 0.00140 0.01196 1.97019 A14 1.94906 0.00003 0.00485 0.00410 0.01146 1.96052 A15 1.98068 -0.00067 -0.02652 -0.02113 -0.06463 1.91605 A16 1.90620 -0.00028 -0.00168 -0.00228 -0.00526 1.90094 A17 1.77227 0.00019 -0.00286 0.00568 0.00830 1.78057 A18 1.88820 0.00103 0.02111 0.01293 0.03936 1.92756 A19 2.08805 0.00000 0.00214 0.00084 0.00362 2.09167 A20 2.10501 0.00012 -0.00262 -0.00088 -0.00479 2.10023 A21 2.09008 -0.00013 0.00047 0.00006 0.00117 2.09125 A22 2.10373 0.00026 -0.00200 -0.00062 -0.00457 2.09916 A23 2.08972 -0.00018 0.00053 -0.00010 0.00140 2.09112 A24 2.08974 -0.00008 0.00148 0.00071 0.00316 2.09290 A25 2.09025 0.00008 0.00110 0.00040 0.00178 2.09203 A26 2.09885 -0.00003 -0.00044 -0.00023 -0.00082 2.09804 A27 2.09408 -0.00005 -0.00066 -0.00017 -0.00097 2.09311 A28 2.09471 0.00008 0.00094 0.00075 0.00230 2.09701 A29 2.09646 -0.00005 -0.00049 -0.00046 -0.00126 2.09520 A30 2.09200 -0.00003 -0.00044 -0.00027 -0.00102 2.09098 A31 2.15104 -0.00109 -0.04813 -0.01993 -0.08369 2.06735 A32 1.81133 0.00015 -0.00210 -0.00856 -0.02179 1.78955 A33 1.83527 -0.00329 0.01242 -0.01793 -0.00711 1.82817 A34 1.84830 0.00372 -0.05136 0.04888 0.00173 1.85002 D1 -2.65599 -0.00026 -0.07411 -0.02638 -0.10073 -2.75672 D2 0.53754 -0.00040 -0.06550 -0.03240 -0.09794 0.43959 D3 1.60794 0.00022 -0.07381 -0.02567 -0.10002 1.50792 D4 -1.48172 0.00009 -0.06520 -0.03169 -0.09723 -1.57895 D5 -0.53552 -0.00025 -0.07122 -0.02761 -0.09761 -0.63313 D6 2.65801 -0.00039 -0.06261 -0.03363 -0.09482 2.56319 D7 0.30273 -0.00059 0.00321 0.00261 0.00254 0.30527 D8 2.24036 0.00235 -0.04945 0.04646 -0.00622 2.23414 D9 2.47149 -0.00114 0.00276 0.00125 0.00283 2.47432 D10 -1.87406 0.00181 -0.04990 0.04510 -0.00593 -1.87999 D11 -1.84761 -0.00103 0.01492 0.00176 0.01620 -1.83141 D12 0.09002 0.00191 -0.03775 0.04561 0.00744 0.09746 D13 0.08536 -0.00016 0.02103 -0.00659 0.01490 0.10026 D14 -3.05454 -0.00022 0.02022 -0.01683 0.00333 -3.05121 D15 -3.10855 -0.00004 0.01248 -0.00044 0.01252 -3.09604 D16 0.03474 -0.00009 0.01167 -0.01067 0.00094 0.03568 D17 -0.05952 0.00011 -0.01472 0.00649 -0.00856 -0.06808 D18 3.07195 0.00010 -0.01559 0.00818 -0.00784 3.06411 D19 3.13237 -0.00004 -0.00610 0.00079 -0.00516 3.12721 D20 -0.01935 -0.00005 -0.00697 0.00248 -0.00445 -0.02379 D21 2.61324 0.00066 0.09383 0.06034 0.15189 2.76513 D22 -1.52311 0.00013 0.09920 0.06144 0.16272 -1.36038 D23 0.61675 0.00101 0.11119 0.06586 0.17477 0.79152 D24 -0.53002 0.00071 0.09461 0.07040 0.16343 -0.36658 D25 1.61682 0.00018 0.09998 0.07150 0.17426 1.79108 D26 -2.52651 0.00107 0.11196 0.07592 0.18631 -2.34020 D27 -0.02456 0.00017 -0.00761 0.01184 0.00439 -0.02017 D28 3.11752 0.00018 -0.01048 0.01462 0.00443 3.12195 D29 3.11866 0.00011 -0.00835 0.00202 -0.00711 3.11155 D30 -0.02244 0.00013 -0.01122 0.00480 -0.00708 -0.02952 D31 -0.83609 -0.00133 -0.18392 -0.09294 -0.27085 -1.10694 D32 -2.94113 -0.00081 -0.17506 -0.08771 -0.25915 3.08291 D33 1.33704 -0.00098 -0.17977 -0.09263 -0.27282 1.06422 D34 -0.00672 0.00011 -0.00191 0.00476 0.00288 -0.00384 D35 3.14076 0.00005 -0.00408 0.00221 -0.00183 3.13893 D36 3.12474 0.00011 -0.00276 0.00647 0.00361 3.12835 D37 -0.01096 0.00004 -0.00493 0.00391 -0.00110 -0.01207 D38 -0.00165 -0.00010 -0.00130 -0.00457 -0.00600 -0.00765 D39 -3.14101 -0.00006 -0.00066 -0.00293 -0.00361 3.13856 D40 3.13945 -0.00011 0.00156 -0.00735 -0.00603 3.13342 D41 0.00009 -0.00007 0.00221 -0.00572 -0.00364 -0.00356 D42 0.01726 -0.00003 0.00607 -0.00371 0.00240 0.01966 D43 -3.13020 0.00003 0.00823 -0.00116 0.00710 -3.12311 D44 -3.12656 -0.00008 0.00542 -0.00534 0.00002 -3.12654 D45 0.00916 -0.00002 0.00759 -0.00279 0.00472 0.01388 D46 0.37149 0.00125 0.12121 0.05633 0.17095 0.54245 D47 -1.55659 0.00345 0.12807 0.06150 0.18663 -1.36995 Item Value Threshold Converged? Maximum Force 0.010448 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.339375 0.001800 NO RMS Displacement 0.085304 0.001200 NO Predicted change in Energy=-1.698868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764790 -1.226941 -0.159426 2 6 0 0.616360 -0.688333 -0.027555 3 6 0 0.872855 0.687863 -0.128510 4 6 0 -0.267576 1.657674 -0.244517 5 1 0 1.503034 -2.648628 0.228953 6 1 0 -0.864465 -2.223684 0.317394 7 6 0 1.693551 -1.580910 0.136277 8 6 0 2.195835 1.159109 -0.109081 9 1 0 0.010515 2.691584 0.061054 10 6 0 3.257253 0.267390 0.034383 11 6 0 3.002850 -1.105270 0.169116 12 1 0 2.392181 2.226527 -0.206146 13 1 0 4.282232 0.633434 0.046473 14 1 0 3.832085 -1.799352 0.298509 15 1 0 -0.984099 -1.398344 -1.239803 16 1 0 -0.693797 1.687549 -1.270605 17 8 0 -1.278668 1.329258 0.705204 18 8 0 -3.054764 0.007353 -0.517467 19 16 0 -2.064849 -0.158818 0.561479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488309 0.000000 3 C 2.519784 1.403530 0.000000 4 C 2.928390 2.516379 1.501524 0.000000 5 H 2.704636 2.166736 3.414246 4.680115 0.000000 6 H 1.109409 2.160818 3.419681 3.966984 2.406958 7 C 2.501235 1.408502 2.427135 3.805188 1.088534 8 C 3.802772 2.431960 1.404538 2.517003 3.884985 9 H 4.000568 3.434929 2.189626 1.113408 5.547402 10 C 4.295046 2.809192 2.426662 3.799355 3.408563 11 C 3.783894 2.430607 2.800140 4.301237 2.152901 12 H 4.679219 3.417871 2.163762 2.720179 4.974639 13 H 5.382920 3.897585 3.414299 4.672740 4.304553 14 H 4.654956 3.417831 3.889168 5.390095 2.480038 15 H 1.115657 2.129585 3.005913 3.292909 3.147425 16 H 3.119938 2.984377 2.181319 1.111492 5.086961 17 O 2.746963 2.863344 2.394894 1.425529 4.877320 18 O 2.625958 3.768441 4.005069 3.250613 5.327748 19 S 1.830504 2.795752 3.134176 2.679452 4.363429 6 7 8 9 10 6 H 0.000000 7 C 2.643749 0.000000 8 C 4.581551 2.796462 0.000000 9 H 4.999116 4.592654 2.674519 0.000000 10 C 4.824324 2.423171 1.393683 4.052004 0.000000 11 C 4.028518 1.393404 2.419934 4.835478 1.402523 12 H 5.539334 3.886118 1.089657 2.441313 2.155092 13 H 5.892793 3.407734 2.157216 4.741704 1.088447 14 H 4.715718 2.155774 3.405281 5.901634 2.161392 15 H 1.766454 3.016081 4.234512 4.405564 4.731521 16 H 4.224762 4.285042 3.158855 1.810375 4.396663 17 O 3.597966 4.198433 3.572700 1.983142 4.706607 18 O 3.236036 5.049402 5.390930 4.115303 6.341429 19 S 2.400869 4.040881 4.509990 3.561228 5.365096 11 12 13 14 15 11 C 0.000000 12 H 3.408022 0.000000 13 H 2.162164 2.484764 0.000000 14 H 1.089093 4.305311 2.486886 0.000000 15 H 4.238716 5.060376 5.789376 5.071769 0.000000 16 H 4.851581 3.308600 5.254210 5.924881 3.099672 17 O 4.954363 3.887259 5.642846 6.006113 3.362980 18 O 6.197098 5.889896 7.385223 7.166498 2.604882 19 S 5.170231 5.113143 6.417034 6.126527 2.439070 16 17 18 19 16 H 0.000000 17 O 2.091475 0.000000 18 O 2.994068 2.529204 0.000000 19 S 2.940304 1.689114 1.473658 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 0.721882 -1.308555 0.276589 2 6 0 -0.610603 -0.667476 0.107573 3 6 0 -0.760930 0.726279 0.176443 4 6 0 0.449310 1.607062 0.295253 5 1 0 -1.642520 -2.558172 -0.127289 6 1 0 0.752066 -2.319879 -0.178496 7 6 0 -1.750948 -1.477184 -0.059349 8 6 0 -2.042660 1.298084 0.122272 9 1 0 0.257990 2.652718 -0.035923 10 6 0 -3.167575 0.488440 -0.024002 11 6 0 -3.018462 -0.902344 -0.126747 12 1 0 -2.156999 2.379317 0.194494 13 1 0 -4.160574 0.932451 -0.063028 14 1 0 -3.896798 -1.532678 -0.258379 15 1 0 0.908068 -1.473561 1.364155 16 1 0 0.858376 1.625508 1.328567 17 8 0 1.448382 1.181305 -0.628177 18 8 0 3.094311 -0.248083 0.654258 19 16 0 2.113673 -0.359832 -0.440059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4223849 0.6883915 0.5673515 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1264118081 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004721 -0.001833 0.001037 Ang= 0.59 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) = -0.783664657769E-01 A.U. after 17 cycles NFock= 16 Conv=0.10D-07 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002297211 -0.001138051 -0.000353317 2 6 -0.001313357 -0.002825719 -0.000551363 3 6 0.002069643 0.001738931 -0.001708222 4 6 0.001627733 0.003930646 -0.001592828 5 1 0.000064345 0.000098199 -0.000024504 6 1 -0.000016254 0.000933135 -0.000854128 7 6 -0.000772135 0.000371609 0.000265541 8 6 -0.001073140 -0.000283573 0.000670943 9 1 0.000094713 -0.000894933 -0.001313292 10 6 0.000076005 -0.001458532 0.000230706 11 6 0.000379228 0.001360295 0.000169483 12 1 -0.000031785 -0.000085772 0.000260355 13 1 -0.000056253 0.000032488 -0.000000529 14 1 -0.000027883 -0.000058214 -0.000225677 15 1 -0.000617436 0.000347355 0.001150312 16 1 -0.000060357 -0.000456224 0.002077752 17 8 -0.001121509 -0.004082769 0.002432365 18 8 0.003968579 -0.003990933 0.004146560 19 16 -0.005487347 0.006462063 -0.004780157 ------------------------------------------------------------------- Cartesian Forces: Max 0.006462063 RMS 0.002018951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006151796 RMS 0.001028519 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.80D-03 DEPred=-1.70D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-01 DXNew= 3.3546D+00 2.1818D+00 Trust test= 1.06D+00 RLast= 7.27D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00815 0.01399 0.01560 0.01640 Eigenvalues --- 0.02026 0.02043 0.02075 0.02127 0.02130 Eigenvalues --- 0.02164 0.04129 0.05780 0.06507 0.06624 Eigenvalues --- 0.07119 0.10557 0.11369 0.11497 0.11949 Eigenvalues --- 0.12581 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.18416 0.21130 0.21999 0.22446 0.22804 Eigenvalues --- 0.23853 0.24586 0.29103 0.30571 0.30932 Eigenvalues --- 0.31494 0.32292 0.33105 0.34842 0.34862 Eigenvalues --- 0.34950 0.35033 0.36881 0.40102 0.40782 Eigenvalues --- 0.43443 0.44240 0.45895 0.46352 0.46839 Eigenvalues --- 0.55559 RFO step: Lambda=-6.54652225D-04 EMin= 4.15878802D-03 Quartic linear search produced a step of 0.07803. Iteration 1 RMS(Cart)= 0.01727201 RMS(Int)= 0.00029057 Iteration 2 RMS(Cart)= 0.00025337 RMS(Int)= 0.00018608 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81250 -0.00131 0.00048 -0.00394 -0.00333 2.80916 R2 2.09648 -0.00120 0.00009 -0.00297 -0.00289 2.09359 R3 2.10829 -0.00105 0.00031 -0.00251 -0.00220 2.10609 R4 3.45915 0.00098 0.00087 0.00952 0.01054 3.46970 R5 2.65229 0.00160 0.00035 0.00448 0.00480 2.65709 R6 2.66168 -0.00074 -0.00033 -0.00172 -0.00207 2.65961 R7 2.83747 0.00046 0.00034 0.00370 0.00393 2.84140 R8 2.65419 -0.00102 -0.00037 -0.00239 -0.00279 2.65140 R9 2.10404 -0.00117 0.00031 -0.00263 -0.00232 2.10172 R10 2.10042 -0.00191 -0.00022 -0.00564 -0.00586 2.09456 R11 2.69386 0.00286 0.00081 0.00977 0.01041 2.70427 R12 2.05703 -0.00011 -0.00005 -0.00031 -0.00036 2.05667 R13 2.63315 0.00018 0.00025 0.00024 0.00053 2.63368 R14 2.63368 0.00031 0.00023 0.00063 0.00088 2.63456 R15 2.05915 -0.00011 -0.00003 -0.00039 -0.00042 2.05873 R16 2.65038 -0.00123 -0.00002 -0.00292 -0.00288 2.64750 R17 2.05687 -0.00004 0.00001 -0.00016 -0.00015 2.05672 R18 2.05809 -0.00001 0.00000 -0.00006 -0.00006 2.05803 R19 3.19196 -0.00109 0.00271 -0.00462 -0.00198 3.18998 R20 2.78481 -0.00615 -0.00060 -0.01177 -0.01237 2.77244 A1 1.95027 -0.00050 0.00030 0.00066 0.00105 1.95133 A2 1.90056 0.00084 -0.00062 0.00415 0.00352 1.90408 A3 1.99656 0.00065 -0.00149 0.00321 0.00159 1.99815 A4 1.83435 -0.00007 0.00012 -0.00251 -0.00242 1.83193 A5 1.86626 0.00002 0.00084 0.00020 0.00112 1.86737 A6 1.90860 -0.00103 0.00103 -0.00646 -0.00544 1.90315 A7 2.11538 0.00065 -0.00148 0.00237 0.00060 2.11598 A8 2.08367 -0.00026 0.00128 -0.00107 0.00045 2.08412 A9 2.08285 -0.00037 0.00018 -0.00065 -0.00048 2.08237 A10 2.09447 -0.00057 -0.00272 -0.00116 -0.00449 2.08998 A11 2.09454 -0.00011 0.00023 -0.00081 -0.00053 2.09401 A12 2.09414 0.00068 0.00249 0.00178 0.00460 2.09874 A13 1.97019 0.00008 0.00093 0.00151 0.00270 1.97289 A14 1.96052 0.00021 0.00089 0.00021 0.00123 1.96175 A15 1.91605 -0.00024 -0.00504 -0.00231 -0.00825 1.90780 A16 1.90094 -0.00016 -0.00041 -0.00198 -0.00246 1.89847 A17 1.78057 0.00115 0.00065 0.01090 0.01188 1.79246 A18 1.92756 -0.00100 0.00307 -0.00774 -0.00445 1.92311 A19 2.09167 -0.00002 0.00028 0.00004 0.00036 2.09203 A20 2.10023 0.00013 -0.00037 0.00058 0.00014 2.10037 A21 2.09125 -0.00011 0.00009 -0.00061 -0.00049 2.09076 A22 2.09916 0.00008 -0.00036 0.00079 0.00034 2.09950 A23 2.09112 -0.00004 0.00011 -0.00045 -0.00029 2.09084 A24 2.09290 -0.00004 0.00025 -0.00035 -0.00005 2.09285 A25 2.09203 0.00010 0.00014 0.00022 0.00036 2.09239 A26 2.09804 -0.00010 -0.00006 -0.00043 -0.00050 2.09754 A27 2.09311 0.00000 -0.00008 0.00021 0.00013 2.09324 A28 2.09701 0.00017 0.00018 0.00027 0.00047 2.09748 A29 2.09520 -0.00014 -0.00010 -0.00051 -0.00061 2.09459 A30 2.09098 -0.00003 -0.00008 0.00023 0.00014 2.09112 A31 2.06735 0.00096 -0.00653 0.00754 0.00008 2.06743 A32 1.78955 -0.00049 -0.00170 -0.00432 -0.00660 1.78295 A33 1.82817 -0.00260 -0.00055 -0.01690 -0.01748 1.81068 A34 1.85002 0.00316 0.00013 0.03857 0.03891 1.88893 D1 -2.75672 0.00024 -0.00786 0.00099 -0.00685 -2.76358 D2 0.43959 -0.00017 -0.00764 -0.01292 -0.02056 0.41904 D3 1.50792 0.00010 -0.00780 0.00115 -0.00665 1.50127 D4 -1.57895 -0.00031 -0.00759 -0.01276 -0.02036 -1.59930 D5 -0.63313 0.00036 -0.00762 0.00417 -0.00335 -0.63648 D6 2.56319 -0.00006 -0.00740 -0.00974 -0.01705 2.54614 D7 0.30527 -0.00045 0.00020 0.00028 0.00036 0.30563 D8 2.23414 0.00194 -0.00049 0.03497 0.03434 2.26848 D9 2.47432 -0.00064 0.00022 0.00346 0.00365 2.47798 D10 -1.87999 0.00174 -0.00046 0.03815 0.03763 -1.84236 D11 -1.83141 -0.00122 0.00126 -0.00248 -0.00121 -1.83262 D12 0.09746 0.00117 0.00058 0.03220 0.03277 0.13023 D13 0.10026 -0.00026 0.00116 -0.00686 -0.00574 0.09452 D14 -3.05121 -0.00066 0.00026 -0.02864 -0.02840 -3.07961 D15 -3.09604 0.00016 0.00098 0.00703 0.00798 -3.08806 D16 0.03568 -0.00025 0.00007 -0.01475 -0.01468 0.02100 D17 -0.06808 0.00042 -0.00067 0.01633 0.01566 -0.05243 D18 3.06411 0.00047 -0.00061 0.01814 0.01751 3.08161 D19 3.12721 -0.00002 -0.00040 0.00259 0.00219 3.12939 D20 -0.02379 0.00003 -0.00035 0.00439 0.00403 -0.01976 D21 2.76513 0.00027 0.01185 0.01149 0.02318 2.78832 D22 -1.36038 0.00028 0.01270 0.01019 0.02295 -1.33743 D23 0.79152 -0.00104 0.01364 -0.00132 0.01215 0.80367 D24 -0.36658 0.00068 0.01275 0.03328 0.04593 -0.32065 D25 1.79108 0.00069 0.01360 0.03198 0.04570 1.83679 D26 -2.34020 -0.00063 0.01454 0.02048 0.03489 -2.30530 D27 -0.02017 0.00028 0.00034 0.01495 0.01532 -0.00485 D28 3.12195 0.00031 0.00035 0.01649 0.01687 3.13882 D29 3.11155 -0.00014 -0.00055 -0.00684 -0.00751 3.10404 D30 -0.02952 -0.00010 -0.00055 -0.00531 -0.00596 -0.03548 D31 -1.10694 0.00044 -0.02113 0.00278 -0.01811 -1.12505 D32 3.08291 -0.00016 -0.02022 -0.00377 -0.02383 3.05908 D33 1.06422 -0.00015 -0.02129 -0.00391 -0.02526 1.03895 D34 -0.00384 0.00015 0.00022 0.00588 0.00611 0.00227 D35 3.13893 0.00010 -0.00014 0.00438 0.00424 -3.14002 D36 3.12835 0.00020 0.00028 0.00768 0.00796 3.13632 D37 -0.01207 0.00016 -0.00009 0.00619 0.00609 -0.00597 D38 -0.00765 -0.00010 -0.00047 -0.00464 -0.00514 -0.01279 D39 3.13856 -0.00008 -0.00028 -0.00396 -0.00425 3.13431 D40 3.13342 -0.00013 -0.00047 -0.00617 -0.00669 3.12673 D41 -0.00356 -0.00011 -0.00028 -0.00549 -0.00580 -0.00936 D42 0.01966 -0.00010 0.00019 -0.00575 -0.00556 0.01409 D43 -3.12311 -0.00006 0.00055 -0.00426 -0.00370 -3.12680 D44 -3.12654 -0.00012 0.00000 -0.00643 -0.00645 -3.13299 D45 0.01388 -0.00008 0.00037 -0.00494 -0.00458 0.00930 D46 0.54245 0.00009 0.01334 -0.00230 0.01062 0.55306 D47 -1.36995 0.00205 0.01456 0.00481 0.01929 -1.35066 Item Value Threshold Converged? Maximum Force 0.006152 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.076981 0.001800 NO RMS Displacement 0.017284 0.001200 NO Predicted change in Energy=-3.561805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764432 -1.219835 -0.163449 2 6 0 0.617699 -0.685874 -0.043375 3 6 0 0.878473 0.692028 -0.145431 4 6 0 -0.265366 1.661470 -0.257880 5 1 0 1.499085 -2.646860 0.218239 6 1 0 -0.862011 -2.218454 0.306277 7 6 0 1.691539 -1.579577 0.126789 8 6 0 2.200352 1.160417 -0.102681 9 1 0 0.015313 2.700312 0.023138 10 6 0 3.258994 0.265625 0.046579 11 6 0 3.001586 -1.105995 0.169854 12 1 0 2.399174 2.228417 -0.184630 13 1 0 4.284110 0.630320 0.072710 14 1 0 3.828578 -1.802509 0.300271 15 1 0 -0.999520 -1.384212 -1.240392 16 1 0 -0.709907 1.674303 -1.273138 17 8 0 -1.262745 1.331285 0.713762 18 8 0 -3.064707 -0.033384 -0.487040 19 16 0 -2.060473 -0.150017 0.576127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486546 0.000000 3 C 2.520849 1.406069 0.000000 4 C 2.925731 2.517110 1.503606 0.000000 5 H 2.702887 2.165814 3.415492 4.679924 0.000000 6 H 1.107882 2.158842 3.421144 3.965863 2.401262 7 C 2.499089 1.407407 2.428038 3.805501 1.088344 8 C 3.802530 2.432508 1.403061 2.520894 3.884601 9 H 4.001296 3.439993 2.192411 1.112180 5.552647 10 C 4.294026 2.808893 2.426020 3.802919 3.407244 11 C 3.782452 2.429997 2.799983 4.302883 2.152699 12 H 4.679668 3.418581 2.162074 2.725173 4.974011 13 H 5.382065 3.897231 3.413174 4.676568 4.303191 14 H 4.652987 3.416828 3.889021 5.391759 2.479152 15 H 1.114493 2.129771 3.006088 3.283366 3.156726 16 H 3.100068 2.974104 2.181637 1.108391 5.077037 17 O 2.743361 2.859765 2.394092 1.431040 4.868150 18 O 2.608379 3.765992 4.023877 3.280450 5.306211 19 S 1.836084 2.800630 3.141192 2.683181 4.362655 6 7 8 9 10 6 H 0.000000 7 C 2.638370 0.000000 8 C 4.578437 2.796268 0.000000 9 H 5.004411 4.597600 2.676098 0.000000 10 C 4.818794 2.422420 1.394151 4.055825 0.000000 11 C 4.022879 1.393685 2.419272 4.840178 1.400999 12 H 5.536333 3.885685 1.089435 2.438985 2.155296 13 H 5.886648 3.407051 2.157270 4.744465 1.088369 14 H 4.708999 2.155628 3.404765 5.907046 2.160084 15 H 1.762684 3.024757 4.243667 4.394284 4.744808 16 H 4.203718 4.279542 3.178625 1.805262 4.413412 17 O 3.595453 4.188729 3.562136 1.996154 4.693282 18 O 3.202460 5.038787 5.412369 4.149687 6.353216 19 S 2.405735 4.040190 4.509173 3.569182 5.361894 11 12 13 14 15 11 C 0.000000 12 H 3.406885 0.000000 13 H 2.160809 2.484576 0.000000 14 H 1.089062 4.304264 2.485549 0.000000 15 H 4.251476 5.071178 5.805112 5.085189 0.000000 16 H 4.856693 3.340401 5.276496 5.929729 3.072371 17 O 4.941730 3.875772 5.627602 5.992764 3.355880 18 O 6.195314 5.921249 7.399928 7.160101 2.580169 19 S 5.167532 5.111179 6.412182 6.122724 2.438975 16 17 18 19 16 H 0.000000 17 O 2.090709 0.000000 18 O 3.013175 2.559553 0.000000 19 S 2.927790 1.688066 1.467111 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 0.727797 -1.299197 0.281515 2 6 0 -0.608082 -0.666615 0.123130 3 6 0 -0.767621 0.728424 0.196924 4 6 0 0.442676 1.612381 0.317881 5 1 0 -1.627473 -2.561346 -0.125027 6 1 0 0.760244 -2.310582 -0.169541 7 6 0 -1.741792 -1.481273 -0.055269 8 6 0 -2.049861 1.292555 0.118201 9 1 0 0.245774 2.663933 0.013887 10 6 0 -3.168922 0.476061 -0.038957 11 6 0 -3.011843 -0.912847 -0.134138 12 1 0 -2.170285 2.373644 0.178314 13 1 0 -4.163330 0.915126 -0.093011 14 1 0 -3.885569 -1.548451 -0.270760 15 1 0 0.928286 -1.461142 1.365799 16 1 0 0.866420 1.610514 1.342073 17 8 0 1.432077 1.191843 -0.626635 18 8 0 3.102987 -0.280688 0.634721 19 16 0 2.114457 -0.341742 -0.447634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4180628 0.6882955 0.5672645 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0803881556 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002555 -0.000332 -0.001372 Ang= -0.33 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) = -0.788021807658E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001593577 -0.000494703 -0.000229608 2 6 -0.000864404 -0.000905024 -0.000057487 3 6 -0.000005932 0.001006930 -0.000058505 4 6 0.001313287 0.001367052 0.000078676 5 1 0.000053726 -0.000045116 -0.000054704 6 1 -0.000196979 0.000470708 -0.000411998 7 6 -0.000673660 0.000158770 0.000100789 8 6 -0.001092207 0.000155142 0.000070952 9 1 -0.000357508 -0.001260591 -0.000379875 10 6 0.000442609 -0.000791313 0.000071494 11 6 0.000611195 0.000655924 0.000197698 12 1 0.000084818 0.000039704 0.000041768 13 1 0.000007711 0.000116421 0.000020423 14 1 0.000019442 -0.000132360 -0.000134225 15 1 -0.000662478 0.000320374 0.000612446 16 1 -0.000313137 -0.000316418 0.000802291 17 8 -0.000546094 -0.002974684 -0.000645517 18 8 0.000638879 -0.001022660 0.000829261 19 16 -0.000052846 0.003651844 -0.000853879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003651844 RMS 0.000861417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002534696 RMS 0.000435525 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -4.36D-04 DEPred=-3.56D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 3.6694D+00 4.1301D-01 Trust test= 1.22D+00 RLast= 1.38D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00777 0.01370 0.01568 0.01635 Eigenvalues --- 0.02027 0.02039 0.02076 0.02125 0.02130 Eigenvalues --- 0.02159 0.04103 0.05447 0.06109 0.06614 Eigenvalues --- 0.07134 0.10228 0.11113 0.11492 0.11619 Eigenvalues --- 0.11990 0.15999 0.16000 0.16000 0.16008 Eigenvalues --- 0.18358 0.20936 0.21999 0.22447 0.22773 Eigenvalues --- 0.23831 0.24643 0.28847 0.30841 0.30989 Eigenvalues --- 0.31332 0.31613 0.33107 0.34846 0.34863 Eigenvalues --- 0.34952 0.35034 0.37199 0.40049 0.40783 Eigenvalues --- 0.43095 0.44689 0.45907 0.46828 0.47355 Eigenvalues --- 0.55740 RFO step: Lambda=-9.17010871D-05 EMin= 4.39430988D-03 Quartic linear search produced a step of 0.38674. Iteration 1 RMS(Cart)= 0.01256529 RMS(Int)= 0.00012988 Iteration 2 RMS(Cart)= 0.00013494 RMS(Int)= 0.00001543 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80916 -0.00074 -0.00129 -0.00170 -0.00299 2.80618 R2 2.09359 -0.00058 -0.00112 -0.00104 -0.00216 2.09143 R3 2.10609 -0.00050 -0.00085 -0.00073 -0.00158 2.10451 R4 3.46970 0.00010 0.00408 0.00159 0.00567 3.47537 R5 2.65709 0.00027 0.00186 -0.00012 0.00174 2.65883 R6 2.65961 -0.00017 -0.00080 0.00014 -0.00066 2.65896 R7 2.84140 -0.00101 0.00152 -0.00402 -0.00250 2.83890 R8 2.65140 -0.00053 -0.00108 -0.00072 -0.00180 2.64960 R9 2.10172 -0.00136 -0.00090 -0.00465 -0.00554 2.09617 R10 2.09456 -0.00061 -0.00227 -0.00032 -0.00259 2.09196 R11 2.70427 -0.00039 0.00403 -0.00279 0.00124 2.70551 R12 2.05667 0.00003 -0.00014 0.00024 0.00010 2.05678 R13 2.63368 0.00062 0.00021 0.00171 0.00192 2.63560 R14 2.63456 0.00057 0.00034 0.00151 0.00185 2.63642 R15 2.05873 0.00005 -0.00016 0.00032 0.00016 2.05889 R16 2.64750 -0.00037 -0.00111 -0.00017 -0.00129 2.64622 R17 2.05672 0.00005 -0.00006 0.00022 0.00016 2.05688 R18 2.05803 0.00008 -0.00002 0.00034 0.00031 2.05834 R19 3.18998 -0.00253 -0.00077 -0.00807 -0.00884 3.18114 R20 2.77244 -0.00112 -0.00479 -0.00035 -0.00514 2.76730 A1 1.95133 0.00000 0.00041 0.00283 0.00324 1.95456 A2 1.90408 0.00079 0.00136 0.00513 0.00650 1.91058 A3 1.99815 -0.00005 0.00061 -0.00105 -0.00047 1.99769 A4 1.83193 -0.00006 -0.00093 -0.00036 -0.00132 1.83061 A5 1.86737 0.00002 0.00043 -0.00067 -0.00023 1.86714 A6 1.90315 -0.00074 -0.00210 -0.00615 -0.00825 1.89491 A7 2.11598 -0.00005 0.00023 -0.00117 -0.00098 2.11500 A8 2.08412 0.00024 0.00017 0.00193 0.00210 2.08622 A9 2.08237 -0.00019 -0.00019 -0.00073 -0.00093 2.08144 A10 2.08998 -0.00022 -0.00174 -0.00011 -0.00190 2.08808 A11 2.09401 0.00018 -0.00021 0.00083 0.00060 2.09461 A12 2.09874 0.00004 0.00178 -0.00051 0.00126 2.09999 A13 1.97289 0.00000 0.00104 0.00098 0.00204 1.97493 A14 1.96175 0.00030 0.00048 0.00195 0.00239 1.96414 A15 1.90780 0.00002 -0.00319 -0.00042 -0.00364 1.90416 A16 1.89847 0.00009 -0.00095 0.00314 0.00219 1.90066 A17 1.79246 0.00017 0.00460 -0.00153 0.00308 1.79553 A18 1.92311 -0.00063 -0.00172 -0.00464 -0.00637 1.91674 A19 2.09203 0.00001 0.00014 0.00015 0.00029 2.09232 A20 2.10037 0.00009 0.00005 0.00048 0.00053 2.10089 A21 2.09076 -0.00010 -0.00019 -0.00064 -0.00083 2.08994 A22 2.09950 0.00006 0.00013 0.00018 0.00030 2.09979 A23 2.09084 0.00005 -0.00011 0.00065 0.00054 2.09138 A24 2.09285 -0.00011 -0.00002 -0.00082 -0.00084 2.09202 A25 2.09239 -0.00010 0.00014 -0.00050 -0.00037 2.09203 A26 2.09754 -0.00006 -0.00019 -0.00057 -0.00076 2.09678 A27 2.09324 0.00015 0.00005 0.00107 0.00113 2.09437 A28 2.09748 -0.00005 0.00018 -0.00022 -0.00004 2.09743 A29 2.09459 -0.00006 -0.00024 -0.00053 -0.00077 2.09382 A30 2.09112 0.00011 0.00006 0.00075 0.00081 2.09193 A31 2.06743 0.00074 0.00003 0.00648 0.00648 2.07391 A32 1.78295 -0.00017 -0.00255 -0.00111 -0.00370 1.77925 A33 1.81068 -0.00060 -0.00676 -0.00156 -0.00827 1.80242 A34 1.88893 0.00083 0.01505 0.00605 0.02112 1.91005 D1 -2.76358 0.00020 -0.00265 -0.00235 -0.00498 -2.76856 D2 0.41904 0.00006 -0.00795 -0.00286 -0.01081 0.40823 D3 1.50127 -0.00021 -0.00257 -0.00666 -0.00924 1.49203 D4 -1.59930 -0.00034 -0.00787 -0.00718 -0.01507 -1.61437 D5 -0.63648 0.00019 -0.00130 -0.00182 -0.00310 -0.63958 D6 2.54614 0.00005 -0.00660 -0.00233 -0.00892 2.53721 D7 0.30563 0.00005 0.00014 0.01313 0.01328 0.31891 D8 2.26848 0.00068 0.01328 0.01877 0.03205 2.30053 D9 2.47798 0.00003 0.00141 0.01556 0.01697 2.49495 D10 -1.84236 0.00066 0.01455 0.02120 0.03574 -1.80662 D11 -1.83262 -0.00038 -0.00047 0.01186 0.01140 -1.82122 D12 0.13023 0.00025 0.01267 0.01749 0.03017 0.16040 D13 0.09452 -0.00017 -0.00222 -0.00915 -0.01139 0.08313 D14 -3.07961 -0.00022 -0.01098 -0.00176 -0.01274 -3.09235 D15 -3.08806 -0.00002 0.00309 -0.00857 -0.00551 -3.09357 D16 0.02100 -0.00007 -0.00568 -0.00118 -0.00686 0.01414 D17 -0.05243 0.00017 0.00606 0.00382 0.00987 -0.04255 D18 3.08161 0.00016 0.00677 0.00213 0.00889 3.09050 D19 3.12939 0.00003 0.00085 0.00333 0.00417 3.13356 D20 -0.01976 0.00002 0.00156 0.00163 0.00319 -0.01657 D21 2.78832 -0.00007 0.00897 0.00410 0.01306 2.80138 D22 -1.33743 0.00029 0.00888 0.01059 0.01947 -1.31796 D23 0.80367 -0.00029 0.00470 0.00568 0.01038 0.81404 D24 -0.32065 -0.00003 0.01776 -0.00334 0.01442 -0.30623 D25 1.83679 0.00033 0.01767 0.00315 0.02084 1.85762 D26 -2.30530 -0.00025 0.01349 -0.00175 0.01174 -2.29356 D27 -0.00485 0.00007 0.00592 -0.00016 0.00577 0.00091 D28 3.13882 0.00005 0.00652 -0.00191 0.00462 -3.13975 D29 3.10404 0.00002 -0.00290 0.00727 0.00435 3.10839 D30 -0.03548 0.00000 -0.00230 0.00552 0.00320 -0.03228 D31 -1.12505 -0.00009 -0.00700 0.00625 -0.00074 -1.12579 D32 3.05908 -0.00020 -0.00922 0.00614 -0.00306 3.05602 D33 1.03895 -0.00012 -0.00977 0.00531 -0.00442 1.03453 D34 0.00227 0.00003 0.00236 -0.00073 0.00163 0.00391 D35 -3.14002 0.00007 0.00164 0.00309 0.00473 -3.13529 D36 3.13632 0.00002 0.00308 -0.00242 0.00066 3.13698 D37 -0.00597 0.00006 0.00236 0.00140 0.00375 -0.00222 D38 -0.01279 -0.00002 -0.00199 0.00107 -0.00093 -0.01371 D39 3.13431 -0.00002 -0.00164 -0.00019 -0.00184 3.13248 D40 3.12673 0.00000 -0.00259 0.00282 0.00022 3.12695 D41 -0.00936 -0.00001 -0.00224 0.00156 -0.00069 -0.01004 D42 0.01409 -0.00003 -0.00215 -0.00063 -0.00278 0.01131 D43 -3.12680 -0.00007 -0.00143 -0.00444 -0.00587 -3.13267 D44 -3.13299 -0.00003 -0.00249 0.00062 -0.00188 -3.13487 D45 0.00930 -0.00006 -0.00177 -0.00319 -0.00497 0.00433 D46 0.55306 -0.00004 0.00411 -0.01444 -0.01035 0.54271 D47 -1.35066 0.00042 0.00746 -0.01431 -0.00680 -1.35747 Item Value Threshold Converged? Maximum Force 0.002535 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.054295 0.001800 NO RMS Displacement 0.012580 0.001200 NO Predicted change in Energy=-8.083212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764021 -1.213961 -0.165632 2 6 0 0.618574 -0.684751 -0.049505 3 6 0 0.881656 0.693828 -0.149151 4 6 0 -0.261194 1.661455 -0.269313 5 1 0 1.498882 -2.646786 0.207117 6 1 0 -0.864775 -2.214785 0.295966 7 6 0 1.691407 -1.578989 0.121334 8 6 0 2.202372 1.161470 -0.095078 9 1 0 0.017123 2.700838 0.000227 10 6 0 3.260923 0.265401 0.056322 11 6 0 3.002524 -1.106056 0.171328 12 1 0 2.402510 2.229768 -0.170813 13 1 0 4.285695 0.630750 0.089432 14 1 0 3.828483 -1.804762 0.297896 15 1 0 -1.013467 -1.367997 -1.240007 16 1 0 -0.712401 1.661743 -1.280206 17 8 0 -1.256503 1.334425 0.706473 18 8 0 -3.076859 -0.061470 -0.458309 19 16 0 -2.055186 -0.142660 0.587652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484965 0.000000 3 C 2.519561 1.406990 0.000000 4 C 2.920891 2.515351 1.502281 0.000000 5 H 2.704193 2.165728 3.415786 4.678225 0.000000 6 H 1.106739 2.158860 3.421722 3.963469 2.404453 7 C 2.498944 1.407059 2.427870 3.803384 1.088400 8 C 3.800939 2.432905 1.402106 2.519821 3.884461 9 H 3.995416 3.438958 2.190393 1.109247 5.552971 10 C 4.293944 2.809982 2.426248 3.802672 3.407104 11 C 3.783127 2.430942 2.800066 4.301759 2.153153 12 H 4.678271 3.419293 2.161615 2.725436 4.973948 13 H 5.382161 3.898413 3.412973 4.676030 4.303768 14 H 4.653493 3.417400 3.889292 5.390904 2.478767 15 H 1.113657 2.132529 3.005426 3.268905 3.168812 16 H 3.084577 2.965157 2.181093 1.107020 5.066096 17 O 2.738134 2.857357 2.390436 1.431694 4.867396 18 O 2.600599 3.769858 4.041769 3.306382 5.297552 19 S 1.839084 2.801576 3.141279 2.684702 4.364270 6 7 8 9 10 6 H 0.000000 7 C 2.639848 0.000000 8 C 4.578144 2.796075 0.000000 9 H 5.002854 4.597261 2.674705 0.000000 10 C 4.819765 2.422681 1.395132 4.056691 0.000000 11 C 4.025023 1.394702 2.419275 4.840902 1.400319 12 H 5.535981 3.885570 1.089519 2.437465 2.155737 13 H 5.887875 3.407976 2.157764 4.744885 1.088455 14 H 4.711135 2.156210 3.405466 5.908934 2.160106 15 H 1.760219 3.035475 4.248610 4.376724 4.755930 16 H 4.187482 4.271411 3.186017 1.803173 4.418528 17 O 3.594281 4.185754 3.554745 1.996996 4.687499 18 O 3.177894 5.037381 5.431187 4.172927 6.367038 19 S 2.407460 4.039486 4.504850 3.567213 5.358157 11 12 13 14 15 11 C 0.000000 12 H 3.406582 0.000000 13 H 2.160956 2.484145 0.000000 14 H 1.089228 4.304709 2.486809 0.000000 15 H 4.264817 5.075036 5.817518 5.099058 0.000000 16 H 4.854723 3.355008 5.283922 5.926778 3.044927 17 O 4.937776 3.867770 5.620664 5.989867 3.339302 18 O 6.200524 5.946084 7.415281 7.162029 2.564303 19 S 5.165451 5.106343 6.407274 6.120792 2.434537 16 17 18 19 16 H 0.000000 17 O 2.085685 0.000000 18 O 3.039020 2.572729 0.000000 19 S 2.923668 1.683387 1.464391 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 0.731342 -1.291775 0.286735 2 6 0 -0.606583 -0.666651 0.130862 3 6 0 -0.771520 0.728769 0.203107 4 6 0 0.435351 1.613690 0.334350 5 1 0 -1.620514 -2.564461 -0.115389 6 1 0 0.769538 -2.304996 -0.156883 7 6 0 -1.737237 -1.484281 -0.050576 8 6 0 -2.053532 1.289108 0.111632 9 1 0 0.238730 2.665624 0.042454 10 6 0 -3.170500 0.468958 -0.050021 11 6 0 -3.009385 -0.919286 -0.137836 12 1 0 -2.177594 2.370163 0.166217 13 1 0 -4.165253 0.906376 -0.112194 14 1 0 -3.880708 -1.558899 -0.272408 15 1 0 0.945666 -1.444947 1.368787 16 1 0 0.863384 1.598837 1.355164 17 8 0 1.425361 1.199356 -0.613255 18 8 0 3.114481 -0.303613 0.614300 19 16 0 2.112525 -0.329051 -0.453351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206409 0.6879971 0.5668806 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0938624657 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001738 -0.000261 -0.000837 Ang= -0.22 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) = -0.788999141490E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000545641 -0.000163501 -0.000228709 2 6 -0.000058937 -0.000649168 0.000230548 3 6 0.000294182 0.000237140 -0.000094104 4 6 0.000341271 0.000271179 0.000064006 5 1 0.000036675 0.000005537 -0.000002757 6 1 -0.000068282 0.000070082 -0.000145248 7 6 -0.000234363 0.000273312 0.000079410 8 6 -0.000251123 0.000008865 -0.000056612 9 1 -0.000122687 -0.000071036 0.000013796 10 6 0.000084463 -0.000330780 0.000021219 11 6 0.000085181 0.000285563 -0.000071670 12 1 0.000084106 0.000001540 0.000023332 13 1 -0.000058965 0.000059822 0.000047430 14 1 -0.000063627 -0.000040476 0.000016865 15 1 -0.000217645 0.000125460 0.000106981 16 1 -0.000109613 -0.000084267 -0.000131856 17 8 -0.001103364 -0.001650140 -0.000295434 18 8 -0.000729212 0.000172360 -0.000586504 19 16 0.001546298 0.001478509 0.001009306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650140 RMS 0.000465076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798115 RMS 0.000226873 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -9.77D-05 DEPred=-8.08D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 3.6694D+00 2.6404D-01 Trust test= 1.21D+00 RLast= 8.80D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00418 0.00640 0.01389 0.01559 0.01639 Eigenvalues --- 0.02027 0.02038 0.02075 0.02125 0.02130 Eigenvalues --- 0.02170 0.04143 0.05615 0.06258 0.06633 Eigenvalues --- 0.07098 0.09836 0.11282 0.11514 0.11585 Eigenvalues --- 0.11933 0.15997 0.15999 0.16000 0.16013 Eigenvalues --- 0.18332 0.20825 0.21999 0.22420 0.22798 Eigenvalues --- 0.23797 0.24642 0.28837 0.30882 0.30973 Eigenvalues --- 0.31534 0.31824 0.33120 0.34847 0.34864 Eigenvalues --- 0.34953 0.35035 0.37657 0.40190 0.41252 Eigenvalues --- 0.42426 0.44784 0.45876 0.46115 0.46959 Eigenvalues --- 0.58524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.59300958D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24214 -0.24214 Iteration 1 RMS(Cart)= 0.00832158 RMS(Int)= 0.00004347 Iteration 2 RMS(Cart)= 0.00005035 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80618 -0.00019 -0.00072 -0.00064 -0.00136 2.80481 R2 2.09143 -0.00012 -0.00052 -0.00029 -0.00082 2.09062 R3 2.10451 -0.00007 -0.00038 -0.00011 -0.00049 2.10402 R4 3.47537 0.00020 0.00137 0.00125 0.00261 3.47798 R5 2.65883 0.00022 0.00042 0.00068 0.00110 2.65992 R6 2.65896 -0.00032 -0.00016 -0.00093 -0.00109 2.65786 R7 2.83890 0.00006 -0.00061 0.00102 0.00042 2.83931 R8 2.64960 -0.00013 -0.00044 -0.00024 -0.00068 2.64892 R9 2.09617 -0.00009 -0.00134 0.00011 -0.00123 2.09494 R10 2.09196 0.00017 -0.00063 0.00069 0.00006 2.09203 R11 2.70551 0.00016 0.00030 0.00140 0.00170 2.70721 R12 2.05678 -0.00001 0.00003 -0.00006 -0.00003 2.05675 R13 2.63560 0.00001 0.00047 -0.00012 0.00035 2.63595 R14 2.63642 0.00006 0.00045 0.00008 0.00053 2.63695 R15 2.05889 0.00002 0.00004 0.00002 0.00006 2.05896 R16 2.64622 -0.00023 -0.00031 -0.00057 -0.00088 2.64534 R17 2.05688 -0.00003 0.00004 -0.00014 -0.00010 2.05678 R18 2.05834 -0.00002 0.00008 -0.00010 -0.00002 2.05832 R19 3.18114 -0.00180 -0.00214 -0.00407 -0.00621 3.17493 R20 2.76730 0.00094 -0.00124 0.00178 0.00054 2.76784 A1 1.95456 0.00004 0.00078 0.00091 0.00170 1.95627 A2 1.91058 0.00027 0.00157 0.00186 0.00344 1.91402 A3 1.99769 -0.00014 -0.00011 -0.00174 -0.00188 1.99580 A4 1.83061 -0.00004 -0.00032 0.00001 -0.00033 1.83028 A5 1.86714 0.00001 -0.00006 -0.00001 -0.00005 1.86709 A6 1.89491 -0.00014 -0.00200 -0.00098 -0.00297 1.89194 A7 2.11500 -0.00012 -0.00024 -0.00136 -0.00163 2.11337 A8 2.08622 0.00019 0.00051 0.00141 0.00194 2.08817 A9 2.08144 -0.00006 -0.00023 -0.00004 -0.00026 2.08117 A10 2.08808 -0.00014 -0.00046 -0.00132 -0.00180 2.08628 A11 2.09461 0.00002 0.00015 0.00006 0.00020 2.09482 A12 2.09999 0.00012 0.00030 0.00121 0.00153 2.10153 A13 1.97493 0.00008 0.00049 0.00132 0.00182 1.97675 A14 1.96414 0.00003 0.00058 -0.00037 0.00020 1.96434 A15 1.90416 -0.00006 -0.00088 -0.00094 -0.00183 1.90233 A16 1.90066 0.00002 0.00053 0.00037 0.00089 1.90156 A17 1.79553 -0.00002 0.00075 -0.00048 0.00027 1.79580 A18 1.91674 -0.00005 -0.00154 0.00008 -0.00146 1.91528 A19 2.09232 0.00001 0.00007 0.00027 0.00034 2.09266 A20 2.10089 0.00005 0.00013 -0.00003 0.00009 2.10098 A21 2.08994 -0.00006 -0.00020 -0.00023 -0.00042 2.08951 A22 2.09979 -0.00004 0.00007 -0.00028 -0.00021 2.09958 A23 2.09138 0.00011 0.00013 0.00073 0.00086 2.09223 A24 2.09202 -0.00007 -0.00020 -0.00045 -0.00065 2.09137 A25 2.09203 -0.00001 -0.00009 0.00006 -0.00003 2.09200 A26 2.09678 -0.00007 -0.00018 -0.00050 -0.00068 2.09611 A27 2.09437 0.00008 0.00027 0.00043 0.00070 2.09507 A28 2.09743 0.00005 -0.00001 0.00026 0.00025 2.09768 A29 2.09382 -0.00010 -0.00019 -0.00063 -0.00082 2.09300 A30 2.09193 0.00005 0.00020 0.00038 0.00057 2.09250 A31 2.07391 0.00024 0.00157 0.00173 0.00328 2.07719 A32 1.77925 0.00018 -0.00090 -0.00027 -0.00121 1.77804 A33 1.80242 0.00014 -0.00200 -0.00023 -0.00222 1.80020 A34 1.91005 -0.00022 0.00511 -0.00026 0.00487 1.91491 D1 -2.76856 0.00001 -0.00121 -0.00786 -0.00905 -2.77761 D2 0.40823 -0.00002 -0.00262 -0.00836 -0.01097 0.39726 D3 1.49203 -0.00014 -0.00224 -0.00956 -0.01180 1.48022 D4 -1.61437 -0.00017 -0.00365 -0.01006 -0.01371 -1.62808 D5 -0.63958 -0.00006 -0.00075 -0.00847 -0.00921 -0.64879 D6 2.53721 -0.00010 -0.00216 -0.00897 -0.01112 2.52609 D7 0.31891 0.00021 0.00322 0.01141 0.01462 0.33353 D8 2.30053 0.00008 0.00776 0.01096 0.01872 2.31924 D9 2.49495 0.00016 0.00411 0.01139 0.01550 2.51045 D10 -1.80662 0.00003 0.00865 0.01095 0.01960 -1.78702 D11 -1.82122 0.00006 0.00276 0.01094 0.01370 -1.80752 D12 0.16040 -0.00007 0.00731 0.01049 0.01780 0.17820 D13 0.08313 -0.00004 -0.00276 0.00030 -0.00246 0.08067 D14 -3.09235 -0.00006 -0.00308 -0.00147 -0.00455 -3.09690 D15 -3.09357 0.00000 -0.00133 0.00083 -0.00051 -3.09407 D16 0.01414 -0.00002 -0.00166 -0.00094 -0.00260 0.01154 D17 -0.04255 0.00003 0.00239 0.00043 0.00282 -0.03973 D18 3.09050 0.00005 0.00215 0.00121 0.00337 3.09387 D19 3.13356 0.00000 0.00101 -0.00003 0.00098 3.13453 D20 -0.01657 0.00002 0.00077 0.00075 0.00152 -0.01505 D21 2.80138 -0.00008 0.00316 0.00259 0.00575 2.80713 D22 -1.31796 0.00003 0.00472 0.00383 0.00855 -1.30941 D23 0.81404 -0.00005 0.00251 0.00302 0.00553 0.81958 D24 -0.30623 -0.00006 0.00349 0.00439 0.00788 -0.29835 D25 1.85762 0.00005 0.00505 0.00563 0.01068 1.86831 D26 -2.29356 -0.00003 0.00284 0.00482 0.00766 -2.28590 D27 0.00091 0.00001 0.00140 0.00006 0.00146 0.00237 D28 -3.13975 0.00003 0.00112 0.00190 0.00302 -3.13673 D29 3.10839 -0.00002 0.00105 -0.00177 -0.00072 3.10767 D30 -0.03228 0.00001 0.00077 0.00007 0.00084 -0.03144 D31 -1.12579 -0.00007 -0.00018 0.00145 0.00128 -1.12451 D32 3.05602 -0.00012 -0.00074 0.00062 -0.00011 3.05592 D33 1.03453 -0.00011 -0.00107 0.00041 -0.00064 1.03389 D34 0.00391 0.00001 0.00040 0.00033 0.00073 0.00464 D35 -3.13529 -0.00003 0.00114 -0.00153 -0.00039 -3.13568 D36 3.13698 0.00003 0.00016 0.00111 0.00127 3.13825 D37 -0.00222 -0.00001 0.00091 -0.00075 0.00016 -0.00206 D38 -0.01371 0.00002 -0.00022 0.00102 0.00080 -0.01291 D39 3.13248 0.00004 -0.00045 0.00216 0.00172 3.13419 D40 3.12695 -0.00001 0.00005 -0.00081 -0.00076 3.12619 D41 -0.01004 0.00001 -0.00017 0.00033 0.00016 -0.00988 D42 0.01131 -0.00002 -0.00067 -0.00122 -0.00189 0.00942 D43 -3.13267 0.00001 -0.00142 0.00065 -0.00077 -3.13345 D44 -3.13487 -0.00004 -0.00045 -0.00236 -0.00281 -3.13768 D45 0.00433 -0.00001 -0.00120 -0.00049 -0.00170 0.00263 D46 0.54271 -0.00007 -0.00251 -0.00811 -0.01062 0.53209 D47 -1.35747 -0.00023 -0.00165 -0.00765 -0.00928 -1.36675 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.044560 0.001800 NO RMS Displacement 0.008328 0.001200 NO Predicted change in Energy=-1.637396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763251 -1.210763 -0.170014 2 6 0 0.619805 -0.684852 -0.053607 3 6 0 0.883779 0.694155 -0.153170 4 6 0 -0.260316 1.660273 -0.276337 5 1 0 1.499296 -2.646726 0.204285 6 1 0 -0.865852 -2.215064 0.282503 7 6 0 1.691722 -1.578854 0.119427 8 6 0 2.203926 1.161660 -0.093635 9 1 0 0.015371 2.701188 -0.012750 10 6 0 3.261909 0.265106 0.061428 11 6 0 3.002898 -1.106000 0.173564 12 1 0 2.405159 2.229993 -0.166396 13 1 0 4.286209 0.631052 0.100340 14 1 0 3.827829 -1.805512 0.302255 15 1 0 -1.020658 -1.353594 -1.243791 16 1 0 -0.714971 1.653381 -1.285698 17 8 0 -1.253167 1.334643 0.703736 18 8 0 -3.084949 -0.071369 -0.434728 19 16 0 -2.048995 -0.141259 0.598321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484244 0.000000 3 C 2.518275 1.407571 0.000000 4 C 2.916693 2.514723 1.502501 0.000000 5 H 2.705773 2.165401 3.415863 4.677336 0.000000 6 H 1.106308 2.159096 3.422656 3.961971 2.405488 7 C 2.499232 1.406481 2.427685 3.802503 1.088384 8 C 3.799785 2.433238 1.401746 2.520810 3.884465 9 H 3.991785 3.439807 2.191354 1.108596 5.554216 10 C 4.293445 2.810047 2.426033 3.803504 3.406755 11 C 3.783239 2.430659 2.799639 4.301539 2.153045 12 H 4.677354 3.420019 2.161844 2.727898 4.973971 13 H 5.381675 3.898438 3.412445 4.676759 4.303663 14 H 4.653470 3.416714 3.888853 5.390674 2.477762 15 H 1.113399 2.134216 3.001602 3.255378 3.181082 16 H 3.074151 2.960913 2.181452 1.107054 5.061022 17 O 2.735425 2.856563 2.389781 1.432596 4.865882 18 O 2.599725 3.774495 4.051679 3.316960 5.296801 19 S 1.840467 2.800536 3.140672 2.685129 4.361537 6 7 8 9 10 6 H 0.000000 7 C 2.640557 0.000000 8 C 4.579004 2.796099 0.000000 9 H 5.003325 4.598520 2.677024 0.000000 10 C 4.820635 2.422610 1.395415 4.059557 0.000000 11 C 4.026054 1.394885 2.419098 4.843006 1.399854 12 H 5.537107 3.885616 1.089552 2.440638 2.155622 13 H 5.888743 3.408139 2.157563 4.747453 1.088403 14 H 4.711556 2.155864 3.405569 5.911379 2.160028 15 H 1.759452 3.044029 4.248212 4.362348 4.760690 16 H 4.176947 4.267774 3.191044 1.803246 4.422401 17 O 3.595535 4.183570 3.552072 1.997495 4.684270 18 O 3.167687 5.039462 5.441406 4.180565 6.375107 19 S 2.408368 4.035962 4.501526 3.565742 5.353418 11 12 13 14 15 11 C 0.000000 12 H 3.406129 0.000000 13 H 2.160925 2.483166 0.000000 14 H 1.089215 4.304524 2.487514 0.000000 15 H 4.273079 5.073372 5.823088 5.109042 0.000000 16 H 4.854500 3.364599 5.289429 5.926429 3.022764 17 O 4.934766 3.865505 5.616389 5.986508 3.327694 18 O 6.205026 5.958989 7.423857 7.164976 2.561246 19 S 5.160695 5.103638 6.401505 6.115101 2.433231 16 17 18 19 16 H 0.000000 17 O 2.085449 0.000000 18 O 3.052164 2.574567 0.000000 19 S 2.924018 1.680101 1.464676 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 0.732526 -1.287178 0.296069 2 6 0 -0.606407 -0.666674 0.137283 3 6 0 -0.773596 0.729142 0.207998 4 6 0 0.433314 1.613739 0.343517 5 1 0 -1.617343 -2.565536 -0.110289 6 1 0 0.773749 -2.304164 -0.137473 7 6 0 -1.735036 -1.485359 -0.047480 8 6 0 -2.055287 1.287953 0.108548 9 1 0 0.238792 2.666699 0.056426 10 6 0 -3.170623 0.466056 -0.057870 11 6 0 -3.007526 -0.921753 -0.141401 12 1 0 -2.181448 2.368998 0.159041 13 1 0 -4.165026 0.902968 -0.127806 14 1 0 -3.877026 -1.563192 -0.278934 15 1 0 0.953995 -1.428663 1.378007 16 1 0 0.862672 1.592687 1.363702 17 8 0 1.422980 1.201028 -0.606515 18 8 0 3.122778 -0.310751 0.599143 19 16 0 2.108836 -0.325474 -0.457730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4225435 0.6879310 0.5668682 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1003645290 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000345 -0.000202 -0.000314 Ang= -0.06 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) = -0.789240692895E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034485 -0.000052888 -0.000177515 2 6 0.000015571 -0.000205260 0.000140093 3 6 0.000053205 0.000283183 -0.000039762 4 6 0.000149825 -0.000249602 0.000100549 5 1 0.000009233 -0.000024122 -0.000009004 6 1 -0.000014741 -0.000076444 -0.000083033 7 6 -0.000132926 0.000054445 0.000106013 8 6 -0.000227113 0.000060032 0.000002306 9 1 -0.000011039 0.000076310 0.000076556 10 6 0.000075070 -0.000096547 0.000001616 11 6 0.000122936 0.000068866 0.000006742 12 1 0.000016952 -0.000012465 -0.000041239 13 1 -0.000007242 0.000022418 -0.000002907 14 1 -0.000004900 -0.000024670 0.000005133 15 1 0.000000395 0.000053486 -0.000022294 16 1 -0.000008650 -0.000020681 -0.000124196 17 8 -0.000611994 -0.000597191 -0.000342272 18 8 -0.000493327 0.000311394 -0.000368099 19 16 0.001103230 0.000429736 0.000771312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103230 RMS 0.000257107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886132 RMS 0.000136627 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.42D-05 DEPred=-1.64D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 3.6694D+00 1.7088D-01 Trust test= 1.48D+00 RLast= 5.70D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00284 0.00484 0.01423 0.01565 0.01651 Eigenvalues --- 0.02027 0.02045 0.02098 0.02126 0.02134 Eigenvalues --- 0.02173 0.04133 0.05857 0.06581 0.06875 Eigenvalues --- 0.07124 0.10471 0.11336 0.11415 0.11892 Eigenvalues --- 0.12546 0.15948 0.16000 0.16000 0.16007 Eigenvalues --- 0.18335 0.20614 0.22000 0.22328 0.22901 Eigenvalues --- 0.23732 0.24629 0.29340 0.30830 0.31154 Eigenvalues --- 0.31670 0.31869 0.33428 0.34848 0.34869 Eigenvalues --- 0.34955 0.35040 0.36482 0.37975 0.40920 Eigenvalues --- 0.41938 0.44240 0.45197 0.45938 0.47130 Eigenvalues --- 0.56144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.62757271D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10173 -1.21999 0.11826 Iteration 1 RMS(Cart)= 0.01308307 RMS(Int)= 0.00010655 Iteration 2 RMS(Cart)= 0.00012798 RMS(Int)= 0.00002688 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80481 0.00005 -0.00115 -0.00003 -0.00119 2.80362 R2 2.09062 0.00004 -0.00064 0.00001 -0.00063 2.08999 R3 2.10402 0.00001 -0.00035 -0.00017 -0.00052 2.10350 R4 3.47798 0.00009 0.00221 0.00036 0.00254 3.48052 R5 2.65992 0.00015 0.00100 0.00027 0.00126 2.66118 R6 2.65786 -0.00004 -0.00113 0.00022 -0.00091 2.65695 R7 2.83931 -0.00017 0.00075 -0.00167 -0.00090 2.83841 R8 2.64892 -0.00014 -0.00054 -0.00077 -0.00131 2.64760 R9 2.09494 0.00009 -0.00070 -0.00020 -0.00090 2.09405 R10 2.09203 0.00012 0.00038 -0.00032 0.00006 2.09209 R11 2.70721 -0.00005 0.00173 -0.00038 0.00137 2.70859 R12 2.05675 0.00002 -0.00005 0.00015 0.00010 2.05685 R13 2.63595 0.00012 0.00015 0.00081 0.00097 2.63692 R14 2.63695 0.00010 0.00037 0.00062 0.00100 2.63795 R15 2.05896 -0.00001 0.00005 -0.00006 -0.00001 2.05895 R16 2.64534 0.00000 -0.00081 0.00024 -0.00056 2.64478 R17 2.05678 0.00000 -0.00013 0.00010 -0.00002 2.05676 R18 2.05832 0.00001 -0.00006 0.00016 0.00010 2.05842 R19 3.17493 -0.00089 -0.00579 -0.00130 -0.00709 3.16784 R20 2.76784 0.00062 0.00120 -0.00025 0.00094 2.76878 A1 1.95627 0.00005 0.00150 0.00091 0.00244 1.95871 A2 1.91402 0.00007 0.00302 0.00015 0.00319 1.91720 A3 1.99580 -0.00022 -0.00202 -0.00270 -0.00483 1.99097 A4 1.83028 -0.00004 -0.00020 -0.00005 -0.00027 1.83001 A5 1.86709 0.00006 -0.00003 0.00098 0.00102 1.86811 A6 1.89194 0.00010 -0.00230 0.00095 -0.00133 1.89061 A7 2.11337 -0.00010 -0.00167 -0.00158 -0.00333 2.11004 A8 2.08817 0.00012 0.00189 0.00153 0.00348 2.09165 A9 2.08117 -0.00002 -0.00018 0.00006 -0.00011 2.08107 A10 2.08628 -0.00002 -0.00176 -0.00088 -0.00269 2.08359 A11 2.09482 0.00004 0.00015 0.00036 0.00052 2.09533 A12 2.10153 -0.00002 0.00154 0.00055 0.00214 2.10366 A13 1.97675 0.00000 0.00176 -0.00007 0.00172 1.97847 A14 1.96434 0.00000 -0.00006 0.00015 0.00008 1.96442 A15 1.90233 -0.00004 -0.00159 -0.00085 -0.00248 1.89985 A16 1.90156 0.00002 0.00073 0.00056 0.00128 1.90283 A17 1.79580 -0.00005 -0.00007 0.00005 -0.00001 1.79579 A18 1.91528 0.00007 -0.00085 0.00015 -0.00069 1.91459 A19 2.09266 0.00001 0.00034 0.00019 0.00054 2.09320 A20 2.10098 0.00000 0.00003 -0.00029 -0.00027 2.10071 A21 2.08951 -0.00001 -0.00037 0.00009 -0.00027 2.08924 A22 2.09958 0.00000 -0.00027 -0.00015 -0.00043 2.09915 A23 2.09223 0.00002 0.00088 -0.00008 0.00081 2.09305 A24 2.09137 -0.00001 -0.00062 0.00023 -0.00038 2.09099 A25 2.09200 0.00000 0.00001 0.00010 0.00011 2.09211 A26 2.09611 -0.00003 -0.00066 -0.00011 -0.00078 2.09533 A27 2.09507 0.00002 0.00064 0.00002 0.00066 2.09573 A28 2.09768 -0.00001 0.00028 -0.00010 0.00018 2.09786 A29 2.09300 -0.00002 -0.00081 0.00003 -0.00078 2.09222 A30 2.09250 0.00003 0.00054 0.00006 0.00060 2.09310 A31 2.07719 0.00009 0.00285 0.00056 0.00335 2.08055 A32 1.77804 0.00016 -0.00090 -0.00013 -0.00118 1.77686 A33 1.80020 0.00024 -0.00146 0.00085 -0.00060 1.79960 A34 1.91491 -0.00035 0.00286 -0.00176 0.00113 1.91604 D1 -2.77761 -0.00005 -0.00938 -0.00930 -0.01865 -2.79627 D2 0.39726 -0.00005 -0.01080 -0.00933 -0.02011 0.37715 D3 1.48022 -0.00008 -0.01191 -0.00987 -0.02179 1.45843 D4 -1.62808 -0.00007 -0.01333 -0.00991 -0.02325 -1.65133 D5 -0.64879 -0.00010 -0.00978 -0.00932 -0.01906 -0.66785 D6 2.52609 -0.00009 -0.01120 -0.00936 -0.02052 2.50557 D7 0.33353 0.00018 0.01454 0.01202 0.02656 0.36009 D8 2.31924 -0.00007 0.01683 0.01035 0.02717 2.34641 D9 2.51045 0.00015 0.01507 0.01210 0.02717 2.53762 D10 -1.78702 -0.00010 0.01736 0.01043 0.02778 -1.75924 D11 -1.80752 0.00017 0.01375 0.01297 0.02673 -1.78078 D12 0.17820 -0.00008 0.01604 0.01130 0.02735 0.20554 D13 0.08067 0.00002 -0.00136 0.00058 -0.00077 0.07990 D14 -3.09690 0.00002 -0.00351 0.00155 -0.00195 -3.09885 D15 -3.09407 0.00001 0.00009 0.00065 0.00075 -3.09332 D16 0.01154 0.00002 -0.00205 0.00161 -0.00043 0.01111 D17 -0.03973 -0.00001 0.00194 0.00051 0.00246 -0.03727 D18 3.09387 -0.00002 0.00266 -0.00117 0.00148 3.09536 D19 3.13453 0.00000 0.00058 0.00051 0.00109 3.13562 D20 -0.01505 -0.00001 0.00130 -0.00117 0.00011 -0.01494 D21 2.80713 -0.00003 0.00479 0.00396 0.00875 2.81588 D22 -1.30941 -0.00001 0.00712 0.00478 0.01190 -1.29750 D23 0.81958 0.00005 0.00487 0.00447 0.00933 0.82891 D24 -0.29835 -0.00004 0.00698 0.00299 0.00997 -0.28837 D25 1.86831 -0.00002 0.00930 0.00381 0.01313 1.88143 D26 -2.28590 0.00004 0.00705 0.00350 0.01056 -2.27534 D27 0.00237 -0.00001 0.00092 -0.00051 0.00042 0.00279 D28 -3.13673 -0.00003 0.00278 -0.00305 -0.00027 -3.13700 D29 3.10767 -0.00001 -0.00131 0.00044 -0.00088 3.10679 D30 -0.03144 -0.00002 0.00054 -0.00210 -0.00157 -0.03300 D31 -1.12451 -0.00007 0.00150 0.00073 0.00226 -1.12225 D32 3.05592 -0.00003 0.00024 0.00118 0.00144 3.05735 D33 1.03389 -0.00005 -0.00019 0.00045 0.00028 1.03416 D34 0.00464 -0.00001 0.00061 -0.00037 0.00024 0.00488 D35 -3.13568 0.00000 -0.00099 0.00210 0.00112 -3.13456 D36 3.13825 -0.00002 0.00132 -0.00205 -0.00073 3.13752 D37 -0.00206 -0.00001 -0.00027 0.00042 0.00015 -0.00192 D38 -0.01291 0.00000 0.00099 -0.00105 -0.00007 -0.01298 D39 3.13419 0.00000 0.00211 -0.00191 0.00020 3.13440 D40 3.12619 0.00001 -0.00086 0.00149 0.00062 3.12681 D41 -0.00988 0.00001 0.00026 0.00063 0.00089 -0.00899 D42 0.00942 0.00001 -0.00175 0.00149 -0.00026 0.00916 D43 -3.13345 0.00000 -0.00016 -0.00098 -0.00114 -3.13459 D44 -3.13768 0.00001 -0.00288 0.00234 -0.00053 -3.13822 D45 0.00263 0.00000 -0.00128 -0.00013 -0.00141 0.00122 D46 0.53209 -0.00008 -0.01048 -0.00840 -0.01890 0.51319 D47 -1.36675 -0.00030 -0.00942 -0.00868 -0.01809 -1.38484 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.072752 0.001800 NO RMS Displacement 0.013106 0.001200 NO Predicted change in Energy=-1.446979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762511 -1.206355 -0.179332 2 6 0 0.621401 -0.685527 -0.058363 3 6 0 0.886111 0.694028 -0.157794 4 6 0 -0.259593 1.656877 -0.285698 5 1 0 1.499979 -2.647156 0.203946 6 1 0 -0.868302 -2.217856 0.255237 7 6 0 1.692147 -1.579102 0.120114 8 6 0 2.205096 1.161919 -0.092216 9 1 0 0.012870 2.700304 -0.030832 10 6 0 3.262736 0.265113 0.068377 11 6 0 3.003415 -1.105679 0.179930 12 1 0 2.407115 2.230092 -0.165076 13 1 0 4.286526 0.631899 0.112149 14 1 0 3.827512 -1.805656 0.311836 15 1 0 -1.027956 -1.328104 -1.253463 16 1 0 -0.718401 1.639493 -1.293086 17 8 0 -1.247989 1.334371 0.700951 18 8 0 -3.096295 -0.079598 -0.396230 19 16 0 -2.038118 -0.141606 0.615281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483614 0.000000 3 C 2.515925 1.408236 0.000000 4 C 2.909010 2.512904 1.502023 0.000000 5 H 2.709552 2.165339 3.416314 4.675526 0.000000 6 H 1.105973 2.159999 3.424563 3.959380 2.407423 7 C 2.500791 1.405997 2.427766 3.800728 1.088437 8 C 3.797764 2.433576 1.401051 2.521331 3.885094 9 H 3.985632 3.440192 2.191760 1.108122 5.555353 10 C 4.292924 2.810058 2.425586 3.803837 3.406905 11 C 3.784364 2.430494 2.799282 4.300668 2.153381 12 H 4.675031 3.420672 2.161712 2.730286 4.974598 13 H 5.381163 3.898438 3.411678 4.677185 4.304122 14 H 4.654967 3.416267 3.888548 5.389861 2.477331 15 H 1.113122 2.135778 2.992183 3.230643 3.202248 16 H 3.056345 2.953866 2.181112 1.107085 5.053481 17 O 2.732376 2.855025 2.387858 1.433323 4.863219 18 O 2.600611 3.781874 4.063854 3.327828 5.298897 19 S 1.841813 2.796907 3.138000 2.685042 4.354895 6 7 8 9 10 6 H 0.000000 7 C 2.642378 0.000000 8 C 4.581417 2.796677 0.000000 9 H 5.004658 4.599573 2.678853 0.000000 10 C 4.823435 2.422923 1.395942 4.062219 0.000000 11 C 4.028996 1.395397 2.419376 4.844924 1.399558 12 H 5.539789 3.886191 1.089548 2.443672 2.155859 13 H 5.891844 3.408723 2.157553 4.750040 1.088390 14 H 4.714210 2.155891 3.406170 5.913762 2.160168 15 H 1.758785 3.057560 4.242798 4.336613 4.763994 16 H 4.159196 4.262303 3.196404 1.803708 4.426279 17 O 3.600159 4.179725 3.547204 1.997760 4.678686 18 O 3.156028 5.044235 5.453306 4.186679 6.385293 19 S 2.410169 4.028208 4.494952 3.563771 5.344490 11 12 13 14 15 11 C 0.000000 12 H 3.406167 0.000000 13 H 2.161051 2.482591 0.000000 14 H 1.089266 4.304908 2.488421 0.000000 15 H 4.284395 5.064095 5.826681 5.123844 0.000000 16 H 4.853623 3.374917 5.295207 5.925381 2.983961 17 O 4.929478 3.861620 5.609903 5.980961 3.310124 18 O 6.212188 5.972908 7.434428 7.170756 2.563522 19 S 5.151313 5.098432 6.391602 6.104650 2.433189 16 17 18 19 16 H 0.000000 17 O 2.085605 0.000000 18 O 3.068225 2.572810 0.000000 19 S 2.925035 1.676350 1.465175 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 0.734163 -1.280489 0.314922 2 6 0 -0.606086 -0.666789 0.146948 3 6 0 -0.775559 0.729599 0.214099 4 6 0 0.431361 1.612432 0.355609 5 1 0 -1.613429 -2.567111 -0.103513 6 1 0 0.779720 -2.305399 -0.098187 7 6 0 -1.732077 -1.486780 -0.044329 8 6 0 -2.056219 1.287074 0.104211 9 1 0 0.239664 2.667035 0.074541 10 6 0 -3.169830 0.463304 -0.068775 11 6 0 -3.004802 -0.924211 -0.148348 12 1 0 -2.184398 2.367993 0.152160 13 1 0 -4.163802 0.899757 -0.147009 14 1 0 -3.872420 -1.567412 -0.289885 15 1 0 0.962534 -1.398968 1.397904 16 1 0 0.861619 1.583200 1.375247 17 8 0 1.419786 1.202000 -0.597793 18 8 0 3.135052 -0.315388 0.574702 19 16 0 2.101631 -0.323553 -0.463909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258278 0.6881432 0.5671549 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1355373984 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000323 -0.000332 Ang= 0.05 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) = -0.789448701777E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443737 0.000015814 -0.000071739 2 6 0.000242427 -0.000023003 0.000113127 3 6 0.000017077 -0.000003121 -0.000055977 4 6 -0.000176815 -0.000333624 0.000095865 5 1 -0.000010644 0.000020431 0.000021951 6 1 0.000028972 -0.000124668 -0.000055181 7 6 0.000005175 0.000026815 0.000039436 8 6 0.000158003 -0.000012707 -0.000023367 9 1 0.000053154 0.000209385 0.000080549 10 6 -0.000056112 0.000030330 0.000018641 11 6 -0.000040926 -0.000024218 -0.000053918 12 1 -0.000011205 -0.000009205 -0.000014934 13 1 0.000011277 -0.000024393 -0.000013046 14 1 -0.000000086 0.000029505 0.000040954 15 1 0.000143514 -0.000017572 -0.000087840 16 1 0.000019881 0.000085090 -0.000094897 17 8 -0.000010556 0.000689028 -0.000198608 18 8 -0.000124536 0.000208191 -0.000057969 19 16 0.000195136 -0.000742078 0.000316953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742078 RMS 0.000180430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469181 RMS 0.000087927 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.08D-05 DEPred=-1.45D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-02 DXNew= 3.6694D+00 2.7739D-01 Trust test= 1.44D+00 RLast= 9.25D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00465 0.01414 0.01562 0.01632 Eigenvalues --- 0.02031 0.02047 0.02092 0.02131 0.02133 Eigenvalues --- 0.02181 0.04094 0.05668 0.06230 0.06632 Eigenvalues --- 0.07146 0.10755 0.11105 0.11418 0.11759 Eigenvalues --- 0.12216 0.15999 0.16000 0.16004 0.16048 Eigenvalues --- 0.18273 0.21090 0.22000 0.22194 0.22780 Eigenvalues --- 0.23683 0.24663 0.29128 0.30814 0.31026 Eigenvalues --- 0.31629 0.32074 0.32977 0.34850 0.34867 Eigenvalues --- 0.34957 0.35037 0.37995 0.39289 0.41091 Eigenvalues --- 0.42619 0.44679 0.45949 0.47094 0.48962 Eigenvalues --- 0.55909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.13525927D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52731 -0.50295 -0.18250 0.15815 Iteration 1 RMS(Cart)= 0.00907417 RMS(Int)= 0.00005792 Iteration 2 RMS(Cart)= 0.00006755 RMS(Int)= 0.00001915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80362 0.00024 -0.00019 0.00001 -0.00019 2.80344 R2 2.08999 0.00009 -0.00001 -0.00010 -0.00011 2.08987 R3 2.10350 0.00005 -0.00004 -0.00021 -0.00024 2.10325 R4 3.48052 0.00000 0.00051 -0.00021 0.00028 3.48080 R5 2.66118 0.00011 0.00041 0.00020 0.00061 2.66179 R6 2.65695 -0.00005 -0.00040 -0.00028 -0.00069 2.65626 R7 2.83841 0.00016 -0.00007 0.00033 0.00027 2.83868 R8 2.64760 0.00010 -0.00042 0.00017 -0.00025 2.64735 R9 2.09405 0.00023 0.00037 -0.00006 0.00032 2.09437 R10 2.09209 0.00008 0.00044 -0.00022 0.00022 2.09230 R11 2.70859 -0.00006 0.00057 -0.00029 0.00030 2.70889 R12 2.05685 -0.00002 0.00004 -0.00007 -0.00003 2.05682 R13 2.63692 -0.00005 0.00021 0.00004 0.00025 2.63717 R14 2.63795 -0.00005 0.00024 0.00007 0.00032 2.63826 R15 2.05895 -0.00001 -0.00003 0.00000 -0.00003 2.05892 R16 2.64478 -0.00002 -0.00011 -0.00023 -0.00034 2.64444 R17 2.05676 0.00000 -0.00004 0.00003 -0.00001 2.05675 R18 2.05842 -0.00001 0.00000 -0.00002 -0.00002 2.05839 R19 3.16784 0.00047 -0.00249 0.00047 -0.00202 3.16583 R20 2.76878 0.00014 0.00132 -0.00069 0.00063 2.76941 A1 1.95871 0.00001 0.00082 0.00051 0.00134 1.96005 A2 1.91720 -0.00009 0.00074 0.00000 0.00076 1.91797 A3 1.99097 -0.00012 -0.00252 -0.00143 -0.00403 1.98693 A4 1.83001 -0.00003 0.00006 -0.00033 -0.00027 1.82974 A5 1.86811 0.00005 0.00057 0.00065 0.00126 1.86937 A6 1.89061 0.00020 0.00053 0.00071 0.00125 1.89186 A7 2.11004 0.00003 -0.00164 -0.00058 -0.00227 2.10777 A8 2.09165 -0.00003 0.00155 0.00045 0.00204 2.09368 A9 2.08107 0.00001 0.00008 0.00014 0.00024 2.08130 A10 2.08359 0.00003 -0.00116 0.00003 -0.00116 2.08243 A11 2.09533 -0.00005 0.00018 -0.00022 -0.00003 2.09530 A12 2.10366 0.00002 0.00096 0.00017 0.00116 2.10482 A13 1.97847 0.00001 0.00063 -0.00027 0.00036 1.97883 A14 1.96442 0.00000 -0.00033 0.00057 0.00024 1.96466 A15 1.89985 -0.00003 -0.00078 0.00086 0.00006 1.89990 A16 1.90283 -0.00003 0.00035 -0.00015 0.00020 1.90303 A17 1.79579 -0.00005 -0.00048 -0.00038 -0.00085 1.79494 A18 1.91459 0.00009 0.00061 -0.00073 -0.00012 1.91446 A19 2.09320 -0.00002 0.00024 -0.00005 0.00020 2.09340 A20 2.10071 0.00001 -0.00022 -0.00001 -0.00024 2.10047 A21 2.08924 0.00001 -0.00002 0.00007 0.00005 2.08929 A22 2.09915 -0.00001 -0.00028 0.00001 -0.00027 2.09888 A23 2.09305 -0.00001 0.00036 0.00001 0.00037 2.09342 A24 2.09099 0.00001 -0.00008 -0.00002 -0.00010 2.09089 A25 2.09211 0.00002 0.00012 0.00003 0.00015 2.09226 A26 2.09533 0.00002 -0.00031 0.00009 -0.00021 2.09512 A27 2.09573 -0.00003 0.00019 -0.00012 0.00006 2.09579 A28 2.09786 0.00002 0.00011 0.00004 0.00015 2.09801 A29 2.09222 0.00001 -0.00031 0.00009 -0.00022 2.09200 A30 2.09310 -0.00003 0.00020 -0.00012 0.00008 2.09317 A31 2.08055 -0.00008 0.00082 0.00179 0.00256 2.08311 A32 1.77686 0.00009 -0.00007 0.00039 0.00021 1.77707 A33 1.79960 0.00015 0.00094 -0.00002 0.00093 1.80053 A34 1.91604 -0.00024 -0.00263 0.00029 -0.00232 1.91373 D1 -2.79627 -0.00009 -0.00927 -0.00568 -0.01493 -2.81119 D2 0.37715 -0.00007 -0.00916 -0.00593 -0.01508 0.36207 D3 1.45843 0.00000 -0.01032 -0.00558 -0.01589 1.44254 D4 -1.65133 0.00003 -0.01021 -0.00584 -0.01605 -1.66738 D5 -0.66785 -0.00010 -0.00978 -0.00551 -0.01527 -0.68311 D6 2.50557 -0.00008 -0.00968 -0.00576 -0.01542 2.49015 D7 0.36009 0.00010 0.01226 0.00883 0.02110 0.38118 D8 2.34641 -0.00008 0.00971 0.00928 0.01898 2.36539 D9 2.53762 0.00008 0.01202 0.00900 0.02103 2.55865 D10 -1.75924 -0.00011 0.00948 0.00944 0.01891 -1.74033 D11 -1.78078 0.00016 0.01263 0.00928 0.02192 -1.75886 D12 0.20554 -0.00002 0.01008 0.00972 0.01980 0.22535 D13 0.07990 0.00006 0.00134 0.00088 0.00222 0.08213 D14 -3.09885 0.00006 0.00087 0.00044 0.00131 -3.09754 D15 -3.09332 0.00003 0.00125 0.00114 0.00241 -3.09092 D16 0.01111 0.00003 0.00079 0.00070 0.00150 0.01260 D17 -0.03727 -0.00004 -0.00020 -0.00072 -0.00091 -0.03818 D18 3.09536 -0.00004 -0.00054 0.00006 -0.00048 3.09487 D19 3.13562 -0.00002 -0.00006 -0.00095 -0.00102 3.13460 D20 -0.01494 -0.00001 -0.00041 -0.00018 -0.00059 -0.01553 D21 2.81588 0.00000 0.00269 -0.00040 0.00228 2.81815 D22 -1.29750 -0.00003 0.00340 -0.00037 0.00304 -1.29447 D23 0.82891 0.00006 0.00341 -0.00032 0.00308 0.83199 D24 -0.28837 0.00000 0.00317 0.00005 0.00322 -0.28515 D25 1.88143 -0.00003 0.00389 0.00009 0.00398 1.88541 D26 -2.27534 0.00006 0.00390 0.00013 0.00402 -2.27132 D27 0.00279 -0.00003 -0.00066 -0.00077 -0.00143 0.00136 D28 -3.13700 -0.00002 -0.00080 -0.00002 -0.00081 -3.13782 D29 3.10679 -0.00003 -0.00117 -0.00122 -0.00240 3.10438 D30 -0.03300 -0.00002 -0.00131 -0.00047 -0.00178 -0.03479 D31 -1.12225 0.00004 0.00134 0.00581 0.00716 -1.11509 D32 3.05735 0.00007 0.00124 0.00592 0.00717 3.06452 D33 1.03416 0.00008 0.00083 0.00660 0.00742 1.04159 D34 0.00488 -0.00001 -0.00011 -0.00028 -0.00040 0.00448 D35 -3.13456 -0.00002 -0.00017 -0.00079 -0.00095 -3.13552 D36 3.13752 0.00000 -0.00046 0.00049 0.00003 3.13755 D37 -0.00192 -0.00001 -0.00051 -0.00002 -0.00053 -0.00244 D38 -0.01298 0.00001 0.00013 0.00031 0.00044 -0.01254 D39 3.13440 0.00001 0.00044 0.00034 0.00078 3.13518 D40 3.12681 -0.00001 0.00027 -0.00044 -0.00017 3.12664 D41 -0.00899 0.00000 0.00058 -0.00042 0.00016 -0.00883 D42 0.00916 0.00001 0.00026 0.00022 0.00048 0.00964 D43 -3.13459 0.00002 0.00031 0.00072 0.00104 -3.13355 D44 -3.13822 0.00001 -0.00005 0.00019 0.00014 -3.13808 D45 0.00122 0.00002 0.00000 0.00070 0.00070 0.00192 D46 0.51319 -0.00007 -0.00859 -0.00914 -0.01775 0.49544 D47 -1.38484 -0.00020 -0.00869 -0.00940 -0.01809 -1.40293 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.052748 0.001800 NO RMS Displacement 0.009086 0.001200 NO Predicted change in Energy=-6.250062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762061 -1.204020 -0.186745 2 6 0 0.622411 -0.686025 -0.061312 3 6 0 0.887292 0.693787 -0.161266 4 6 0 -0.259500 1.655325 -0.290946 5 1 0 1.499785 -2.647141 0.206953 6 1 0 -0.869405 -2.221034 0.234210 7 6 0 1.692189 -1.579257 0.121746 8 6 0 2.206002 1.161724 -0.093404 9 1 0 0.011743 2.699889 -0.038709 10 6 0 3.263088 0.264825 0.071707 11 6 0 3.003346 -1.105567 0.184918 12 1 0 2.408590 2.229698 -0.167377 13 1 0 4.286738 0.631673 0.117981 14 1 0 3.826858 -1.805358 0.321297 15 1 0 -1.030551 -1.310668 -1.261591 16 1 0 -0.719454 1.634756 -1.297877 17 8 0 -1.246819 1.334913 0.697691 18 8 0 -3.104398 -0.085786 -0.368317 19 16 0 -2.030110 -0.144275 0.626772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483515 0.000000 3 C 2.514495 1.408557 0.000000 4 C 2.905045 2.512453 1.502167 0.000000 5 H 2.711743 2.165117 3.416509 4.674849 0.000000 6 H 1.105913 2.160811 3.426159 3.959033 2.407358 7 C 2.501862 1.405630 2.427896 3.800253 1.088420 8 C 3.796691 2.433715 1.400917 2.522175 3.885411 9 H 3.982611 3.440616 2.192271 1.108291 5.555659 10 C 4.292567 2.809801 2.425426 3.804423 3.406916 11 C 3.784986 2.430122 2.799143 4.300598 2.153516 12 H 4.673738 3.420983 2.161807 2.732010 4.974898 13 H 5.380800 3.898175 3.411462 4.677967 4.304143 14 H 4.655952 3.415812 3.888398 5.389758 2.477285 15 H 1.112993 2.136149 2.984405 3.214621 3.216424 16 H 3.048784 2.952240 2.181500 1.107200 5.052147 17 O 2.731923 2.855573 2.388154 1.433480 4.862244 18 O 2.601914 3.787301 4.072369 3.336300 5.299998 19 S 1.841960 2.793353 3.136013 2.686229 4.347499 6 7 8 9 10 6 H 0.000000 7 C 2.643159 0.000000 8 C 4.583505 2.797011 0.000000 9 H 5.006635 4.600079 2.680245 0.000000 10 C 4.825288 2.422987 1.396109 4.063615 0.000000 11 C 4.030496 1.395531 2.419469 4.845739 1.399378 12 H 5.542161 3.886510 1.089533 2.445917 2.155934 13 H 5.893833 3.408799 2.157568 4.751595 1.088384 14 H 4.715428 2.155865 3.406278 5.914554 2.160044 15 H 1.758452 3.065791 4.237058 4.320460 4.763948 16 H 4.151734 4.261599 3.198876 1.804068 4.428670 17 O 3.605832 4.178740 3.546519 1.997354 4.677201 18 O 3.149209 5.047560 5.461887 4.192727 6.392294 19 S 2.411280 4.021160 4.490983 3.563887 5.337921 11 12 13 14 15 11 C 0.000000 12 H 3.406148 0.000000 13 H 2.160921 2.482449 0.000000 14 H 1.089256 4.304877 2.488362 0.000000 15 H 4.290312 5.055609 5.826618 5.132706 0.000000 16 H 4.854616 3.378853 5.298377 5.926640 2.962030 17 O 4.927756 3.861476 5.608107 5.978727 3.299190 18 O 6.216957 5.982882 7.441783 7.174594 2.568874 19 S 5.143442 5.095927 6.384633 6.095620 2.434235 16 17 18 19 16 H 0.000000 17 O 2.085741 0.000000 18 O 3.084203 2.570090 0.000000 19 S 2.930366 1.675283 1.465509 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 0.735202 -1.275727 0.329680 2 6 0 -0.605895 -0.666441 0.153478 3 6 0 -0.776879 0.730215 0.217891 4 6 0 0.429946 1.613059 0.361651 5 1 0 -1.609705 -2.567870 -0.100814 6 1 0 0.783219 -2.306767 -0.067428 7 6 0 -1.729691 -1.487643 -0.042751 8 6 0 -2.057475 1.286313 0.102150 9 1 0 0.239081 2.668008 0.080650 10 6 0 -3.169369 0.460975 -0.075698 11 6 0 -3.002486 -0.926226 -0.153700 12 1 0 -2.187300 2.367082 0.148688 13 1 0 -4.163360 0.896389 -0.159214 14 1 0 -3.868555 -1.570436 -0.299974 15 1 0 0.965704 -1.376867 1.413835 16 1 0 0.859244 1.583075 1.381795 17 8 0 1.419647 1.203612 -0.591088 18 8 0 3.143671 -0.317850 0.557065 19 16 0 2.095938 -0.324116 -0.467598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4267306 0.6883111 0.5672708 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1349485773 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000191 -0.000216 Ang= 0.04 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) = -0.789557798535E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376249 0.000059197 0.000001890 2 6 0.000163449 0.000148157 0.000023913 3 6 -0.000045441 0.000009765 -0.000045998 4 6 -0.000185006 -0.000318340 0.000066620 5 1 -0.000010406 0.000005768 0.000004193 6 1 0.000024747 -0.000083387 -0.000055612 7 6 0.000045627 -0.000054877 0.000054805 8 6 0.000101767 -0.000033118 0.000032069 9 1 0.000075395 0.000126627 0.000027149 10 6 -0.000065723 0.000115526 -0.000004197 11 6 -0.000039869 -0.000093266 -0.000008124 12 1 -0.000031122 -0.000006941 -0.000016479 13 1 0.000024856 -0.000022794 -0.000025258 14 1 0.000017903 0.000019656 0.000015272 15 1 0.000114143 -0.000030485 -0.000071857 16 1 0.000050365 0.000064182 0.000004290 17 8 0.000444718 0.001087379 -0.000078035 18 8 0.000127797 0.000012719 0.000150328 19 16 -0.000436950 -0.001005768 -0.000074969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087379 RMS 0.000232596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005966 RMS 0.000113040 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.09D-05 DEPred=-6.25D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-02 DXNew= 3.6694D+00 2.0919D-01 Trust test= 1.75D+00 RLast= 6.97D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00460 0.01336 0.01580 0.01613 Eigenvalues --- 0.02027 0.02037 0.02097 0.02126 0.02134 Eigenvalues --- 0.02191 0.04019 0.05276 0.06106 0.06620 Eigenvalues --- 0.07151 0.10099 0.11132 0.11429 0.11683 Eigenvalues --- 0.11943 0.15999 0.16000 0.16001 0.16065 Eigenvalues --- 0.18248 0.21072 0.22000 0.22323 0.22763 Eigenvalues --- 0.23679 0.24666 0.28894 0.30914 0.31123 Eigenvalues --- 0.31591 0.31937 0.32954 0.34850 0.34869 Eigenvalues --- 0.34958 0.35038 0.37994 0.40495 0.42315 Eigenvalues --- 0.43084 0.44816 0.45958 0.47150 0.52568 Eigenvalues --- 0.64456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.24728930D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11970 -1.15688 -0.53770 0.69910 -0.12423 Iteration 1 RMS(Cart)= 0.00996864 RMS(Int)= 0.00006371 Iteration 2 RMS(Cart)= 0.00008002 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80344 0.00020 0.00025 0.00002 0.00026 2.80370 R2 2.08987 0.00005 0.00010 -0.00015 -0.00005 2.08982 R3 2.10325 0.00004 -0.00017 0.00007 -0.00010 2.10315 R4 3.48080 -0.00005 -0.00058 0.00009 -0.00050 3.48030 R5 2.66179 0.00002 0.00022 -0.00001 0.00020 2.66199 R6 2.65626 0.00006 -0.00019 -0.00030 -0.00050 2.65576 R7 2.83868 0.00000 -0.00021 0.00025 0.00004 2.83873 R8 2.64735 0.00003 -0.00007 -0.00024 -0.00031 2.64704 R9 2.09437 0.00014 0.00041 0.00017 0.00058 2.09495 R10 2.09230 -0.00003 -0.00012 0.00001 -0.00011 2.09220 R11 2.70889 -0.00012 -0.00054 0.00022 -0.00032 2.70857 R12 2.05682 0.00000 -0.00001 -0.00004 -0.00005 2.05676 R13 2.63717 -0.00003 0.00029 -0.00011 0.00018 2.63735 R14 2.63826 -0.00005 0.00024 -0.00011 0.00013 2.63840 R15 2.05892 -0.00001 -0.00005 -0.00001 -0.00006 2.05886 R16 2.64444 0.00006 -0.00002 0.00000 -0.00001 2.64443 R17 2.05675 0.00001 0.00006 -0.00001 0.00005 2.05680 R18 2.05839 0.00000 0.00003 -0.00002 0.00000 2.05840 R19 3.16583 0.00101 0.00047 0.00179 0.00226 3.16809 R20 2.76941 -0.00020 -0.00028 0.00006 -0.00022 2.76919 A1 1.96005 -0.00001 0.00084 0.00050 0.00135 1.96140 A2 1.91797 -0.00009 -0.00043 0.00039 -0.00003 1.91794 A3 1.98693 -0.00003 -0.00331 -0.00110 -0.00445 1.98249 A4 1.82974 -0.00003 -0.00027 -0.00034 -0.00061 1.82913 A5 1.86937 0.00003 0.00137 0.00042 0.00180 1.87117 A6 1.89186 0.00014 0.00214 0.00019 0.00233 1.89419 A7 2.10777 0.00007 -0.00161 -0.00107 -0.00269 2.10508 A8 2.09368 -0.00008 0.00129 0.00083 0.00214 2.09582 A9 2.08130 0.00002 0.00031 0.00023 0.00054 2.08184 A10 2.08243 0.00006 -0.00040 -0.00111 -0.00151 2.08092 A11 2.09530 -0.00003 -0.00010 0.00003 -0.00007 2.09524 A12 2.10482 -0.00004 0.00049 0.00105 0.00155 2.10637 A13 1.97883 -0.00002 -0.00045 0.00015 -0.00029 1.97854 A14 1.96466 -0.00002 0.00045 0.00014 0.00059 1.96525 A15 1.89990 0.00001 0.00076 -0.00114 -0.00038 1.89952 A16 1.90303 -0.00002 -0.00007 -0.00020 -0.00026 1.90277 A17 1.79494 -0.00002 -0.00072 0.00023 -0.00049 1.79445 A18 1.91446 0.00007 -0.00007 0.00086 0.00079 1.91525 A19 2.09340 0.00000 0.00004 0.00022 0.00026 2.09366 A20 2.10047 -0.00001 -0.00025 -0.00026 -0.00052 2.09995 A21 2.08929 0.00002 0.00020 0.00004 0.00025 2.08954 A22 2.09888 0.00002 -0.00013 -0.00019 -0.00033 2.09855 A23 2.09342 -0.00004 -0.00004 0.00014 0.00010 2.09352 A24 2.09089 0.00002 0.00017 0.00005 0.00022 2.09111 A25 2.09226 0.00001 0.00013 0.00010 0.00024 2.09250 A26 2.09512 0.00002 0.00009 -0.00014 -0.00005 2.09506 A27 2.09579 -0.00003 -0.00022 0.00003 -0.00019 2.09561 A28 2.09801 -0.00001 0.00001 0.00009 0.00010 2.09811 A29 2.09200 0.00003 0.00015 -0.00014 0.00001 2.09201 A30 2.09317 -0.00002 -0.00017 0.00005 -0.00011 2.09306 A31 2.08311 -0.00011 0.00166 -0.00109 0.00054 2.08365 A32 1.77707 -0.00005 0.00051 -0.00083 -0.00035 1.77671 A33 1.80053 0.00003 0.00131 -0.00039 0.00093 1.80146 A34 1.91373 -0.00002 -0.00281 0.00065 -0.00215 1.91158 D1 -2.81119 -0.00008 -0.01144 -0.00623 -0.01766 -2.82886 D2 0.36207 -0.00005 -0.01118 -0.00610 -0.01728 0.34479 D3 1.44254 0.00002 -0.01135 -0.00636 -0.01771 1.42484 D4 -1.66738 0.00004 -0.01109 -0.00623 -0.01732 -1.68470 D5 -0.68311 -0.00007 -0.01148 -0.00612 -0.01760 -0.70071 D6 2.49015 -0.00005 -0.01122 -0.00599 -0.01721 2.47294 D7 0.38118 0.00002 0.01588 0.00629 0.02217 0.40335 D8 2.36539 -0.00001 0.01346 0.00658 0.02003 2.38542 D9 2.55865 0.00001 0.01573 0.00650 0.02222 2.58087 D10 -1.74033 -0.00002 0.01332 0.00678 0.02009 -1.72024 D11 -1.75886 0.00006 0.01709 0.00640 0.02350 -1.73536 D12 0.22535 0.00003 0.01467 0.00668 0.02136 0.24671 D13 0.08213 0.00004 0.00251 0.00066 0.00316 0.08529 D14 -3.09754 0.00005 0.00258 -0.00008 0.00249 -3.09505 D15 -3.09092 0.00002 0.00227 0.00054 0.00281 -3.08811 D16 0.01260 0.00003 0.00234 -0.00020 0.00213 0.01474 D17 -0.03818 -0.00003 -0.00151 -0.00007 -0.00158 -0.03976 D18 3.09487 -0.00004 -0.00143 -0.00045 -0.00187 3.09300 D19 3.13460 -0.00001 -0.00122 0.00008 -0.00114 3.13347 D20 -0.01553 -0.00002 -0.00114 -0.00030 -0.00143 -0.01696 D21 2.81815 0.00004 0.00054 0.00372 0.00426 2.82241 D22 -1.29447 -0.00001 0.00046 0.00369 0.00415 -1.29032 D23 0.83199 0.00007 0.00121 0.00406 0.00527 0.83726 D24 -0.28515 0.00003 0.00050 0.00448 0.00498 -0.28018 D25 1.88541 -0.00002 0.00041 0.00445 0.00486 1.89027 D26 -2.27132 0.00006 0.00117 0.00483 0.00598 -2.26533 D27 0.00136 -0.00001 -0.00174 0.00051 -0.00122 0.00014 D28 -3.13782 -0.00002 -0.00206 0.00062 -0.00145 -3.13926 D29 3.10438 0.00000 -0.00170 -0.00028 -0.00198 3.10241 D30 -0.03479 -0.00001 -0.00202 -0.00018 -0.00220 -0.03699 D31 -1.11509 0.00005 0.00711 -0.00234 0.00477 -1.11032 D32 3.06452 0.00008 0.00765 -0.00211 0.00555 3.07007 D33 1.04159 0.00008 0.00812 -0.00236 0.00576 1.04735 D34 0.00448 0.00000 -0.00067 0.00049 -0.00018 0.00430 D35 -3.13552 0.00000 -0.00030 -0.00016 -0.00046 -3.13598 D36 3.13755 -0.00002 -0.00059 0.00011 -0.00048 3.13708 D37 -0.00244 -0.00001 -0.00022 -0.00054 -0.00075 -0.00320 D38 -0.01254 -0.00001 -0.00008 -0.00033 -0.00040 -0.01294 D39 3.13518 -0.00001 -0.00035 -0.00006 -0.00042 3.13476 D40 3.12664 0.00000 0.00025 -0.00043 -0.00018 3.12646 D41 -0.00883 -0.00001 -0.00003 -0.00016 -0.00019 -0.00902 D42 0.00964 0.00002 0.00128 -0.00017 0.00111 0.01075 D43 -3.13355 0.00001 0.00092 0.00047 0.00139 -3.13216 D44 -3.13808 0.00002 0.00156 -0.00044 0.00112 -3.13695 D45 0.00192 0.00001 0.00119 0.00021 0.00140 0.00332 D46 0.49544 -0.00005 -0.01435 -0.00260 -0.01696 0.47848 D47 -1.40293 -0.00005 -0.01509 -0.00202 -0.01710 -1.42003 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.055841 0.001800 NO RMS Displacement 0.009984 0.001200 NO Predicted change in Energy=-4.161850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761815 -1.201166 -0.195229 2 6 0 0.623418 -0.686290 -0.063858 3 6 0 0.888368 0.693570 -0.164454 4 6 0 -0.259792 1.653229 -0.296206 5 1 0 1.499125 -2.647080 0.211360 6 1 0 -0.870842 -2.224471 0.209668 7 6 0 1.691989 -1.579433 0.124584 8 6 0 2.206771 1.161562 -0.094421 9 1 0 0.010978 2.699317 -0.048471 10 6 0 3.263204 0.264580 0.074968 11 6 0 3.003012 -1.105506 0.190747 12 1 0 2.409679 2.229315 -0.170225 13 1 0 4.286907 0.631194 0.122572 14 1 0 3.826095 -1.804887 0.331743 15 1 0 -1.031991 -1.290827 -1.271146 16 1 0 -0.721626 1.628597 -1.302121 17 8 0 -1.244136 1.336103 0.696207 18 8 0 -3.111931 -0.092293 -0.338767 19 16 0 -2.021670 -0.148056 0.638782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483652 0.000000 3 C 2.512782 1.408663 0.000000 4 C 2.899965 2.511453 1.502191 0.000000 5 H 2.714375 2.165019 3.416753 4.673764 0.000000 6 H 1.105885 2.161857 3.427790 3.958010 2.407352 7 C 2.503301 1.405367 2.428146 3.799555 1.088392 8 C 3.795411 2.433619 1.400753 2.523171 3.885874 9 H 3.979009 3.440590 2.192325 1.108598 5.555723 10 C 4.292108 2.809252 2.425119 3.804947 3.407102 11 C 3.785769 2.429615 2.799028 4.300422 2.153730 12 H 4.671958 3.420935 2.161696 2.733829 4.975334 13 H 5.380346 3.897649 3.411208 4.678931 4.304264 14 H 4.657369 3.415391 3.888282 5.389560 2.477614 15 H 1.112939 2.136209 2.974959 3.195977 3.231686 16 H 3.038813 2.949770 2.181890 1.107142 5.050127 17 O 2.732220 2.855789 2.387710 1.433312 4.860690 18 O 2.602547 3.792260 4.080485 3.344152 5.300134 19 S 1.841697 2.789245 3.133982 2.687572 4.338641 6 7 8 9 10 6 H 0.000000 7 C 2.644128 0.000000 8 C 4.585781 2.797502 0.000000 9 H 5.008785 4.600375 2.681103 0.000000 10 C 4.827406 2.423131 1.396180 4.064500 0.000000 11 C 4.032267 1.395624 2.419693 4.846253 1.399371 12 H 5.544577 3.886972 1.089502 2.447344 2.156109 13 H 5.896166 3.408882 2.157623 4.752889 1.088411 14 H 4.717220 2.155958 3.406412 5.915026 2.159970 15 H 1.757973 3.074317 4.229477 4.301624 4.762354 16 H 4.141727 4.260573 3.201902 1.804104 4.431229 17 O 3.612998 4.177072 3.544618 1.997050 4.674421 18 O 3.141567 5.050141 5.469959 4.198799 6.398506 19 S 2.412476 4.013041 4.486914 3.565320 5.330858 11 12 13 14 15 11 C 0.000000 12 H 3.406372 0.000000 13 H 2.160824 2.482681 0.000000 14 H 1.089257 4.304996 2.488090 0.000000 15 H 4.295663 5.044653 5.824714 5.141450 0.000000 16 H 4.855605 3.383360 5.301883 5.927908 2.936039 17 O 4.924957 3.859909 5.605211 5.975441 3.288806 18 O 6.220893 5.992199 7.448427 7.177657 2.575260 19 S 5.134673 5.093450 6.377448 6.085697 2.435819 16 17 18 19 16 H 0.000000 17 O 2.086117 0.000000 18 O 3.098882 2.569074 0.000000 19 S 2.934913 1.676480 1.465395 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 0.736720 -1.270083 0.346101 2 6 0 -0.605454 -0.665785 0.160048 3 6 0 -0.778103 0.730897 0.221737 4 6 0 0.428691 1.613392 0.368117 5 1 0 -1.604891 -2.568762 -0.099006 6 1 0 0.787363 -2.307928 -0.032439 7 6 0 -1.726637 -1.488706 -0.041960 8 6 0 -2.058672 1.285386 0.100106 9 1 0 0.237726 2.669129 0.088936 10 6 0 -3.168580 0.458273 -0.082396 11 6 0 -2.999554 -0.928704 -0.159624 12 1 0 -2.190100 2.365962 0.145872 13 1 0 -4.162885 0.892205 -0.170141 14 1 0 -3.864069 -1.573866 -0.310819 15 1 0 0.968002 -1.351782 1.431673 16 1 0 0.857632 1.581861 1.388303 17 8 0 1.418067 1.206307 -0.585717 18 8 0 3.151986 -0.319986 0.538603 19 16 0 2.090021 -0.325338 -0.471140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4268695 0.6886362 0.5675246 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1398348437 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000327 -0.000208 -0.000273 Ang= 0.05 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) = -0.789641702196E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062678 0.000051771 0.000052020 2 6 0.000001047 0.000068297 -0.000046063 3 6 -0.000037243 -0.000015622 -0.000090206 4 6 -0.000081121 -0.000077500 0.000127536 5 1 -0.000008578 0.000001169 0.000002559 6 1 0.000010607 -0.000015552 -0.000034307 7 6 0.000058142 -0.000074253 0.000014821 8 6 0.000081381 -0.000009858 0.000023449 9 1 0.000048954 0.000030997 -0.000024511 10 6 -0.000029243 0.000081095 -0.000001854 11 6 -0.000025469 -0.000064387 0.000027647 12 1 -0.000020296 0.000004311 0.000005074 13 1 0.000015689 -0.000014520 -0.000012207 14 1 0.000015346 0.000009923 -0.000007578 15 1 0.000024120 -0.000021487 -0.000011583 16 1 0.000031488 0.000018262 0.000050945 17 8 0.000391935 0.000821489 -0.000057987 18 8 0.000116820 -0.000082672 0.000141171 19 16 -0.000530900 -0.000711464 -0.000158927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821489 RMS 0.000176801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851572 RMS 0.000092592 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -8.39D-06 DEPred=-4.16D-06 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 3.6694D+00 2.2375D-01 Trust test= 2.02D+00 RLast= 7.46D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00471 0.01332 0.01584 0.01616 Eigenvalues --- 0.02019 0.02039 0.02099 0.02121 0.02135 Eigenvalues --- 0.02196 0.04029 0.05347 0.06151 0.06620 Eigenvalues --- 0.07106 0.09533 0.11186 0.11441 0.11564 Eigenvalues --- 0.11898 0.15996 0.15999 0.16000 0.16030 Eigenvalues --- 0.18219 0.20729 0.22000 0.22438 0.22837 Eigenvalues --- 0.23684 0.24641 0.28714 0.30911 0.31129 Eigenvalues --- 0.31523 0.31944 0.32965 0.34852 0.34868 Eigenvalues --- 0.34958 0.35038 0.37902 0.40388 0.42373 Eigenvalues --- 0.43215 0.44804 0.45852 0.46586 0.48157 Eigenvalues --- 0.59715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.43753708D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62737 -0.58028 -0.43209 0.59133 -0.20633 Iteration 1 RMS(Cart)= 0.00444493 RMS(Int)= 0.00001599 Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80370 0.00006 0.00033 -0.00027 0.00006 2.80376 R2 2.08982 0.00000 0.00004 -0.00005 -0.00002 2.08980 R3 2.10315 0.00001 0.00003 -0.00004 -0.00002 2.10313 R4 3.48030 0.00000 -0.00074 0.00027 -0.00046 3.47984 R5 2.66199 0.00003 -0.00010 0.00005 -0.00005 2.66194 R6 2.65576 0.00008 -0.00022 0.00033 0.00011 2.65587 R7 2.83873 0.00001 0.00047 -0.00040 0.00007 2.83880 R8 2.64704 0.00004 0.00016 -0.00007 0.00009 2.64713 R9 2.09495 0.00004 0.00047 -0.00010 0.00037 2.09532 R10 2.09220 -0.00006 -0.00007 -0.00015 -0.00022 2.09198 R11 2.70857 -0.00007 -0.00036 -0.00023 -0.00060 2.70797 R12 2.05676 0.00000 -0.00008 0.00007 -0.00001 2.05676 R13 2.63735 -0.00001 -0.00018 0.00020 0.00002 2.63736 R14 2.63840 -0.00002 -0.00017 0.00013 -0.00004 2.63835 R15 2.05886 0.00000 -0.00002 0.00002 -0.00001 2.05885 R16 2.64443 0.00006 0.00001 0.00020 0.00021 2.64464 R17 2.05680 0.00001 0.00002 0.00003 0.00005 2.05685 R18 2.05840 0.00000 -0.00004 0.00006 0.00002 2.05841 R19 3.16809 0.00085 0.00277 0.00037 0.00314 3.17122 R20 2.76919 -0.00018 -0.00036 -0.00019 -0.00055 2.76864 A1 1.96140 -0.00003 0.00032 0.00009 0.00041 1.96181 A2 1.91794 -0.00004 -0.00050 0.00039 -0.00011 1.91783 A3 1.98249 0.00008 -0.00151 0.00002 -0.00146 1.98103 A4 1.82913 -0.00001 -0.00036 -0.00028 -0.00064 1.82849 A5 1.87117 -0.00001 0.00079 0.00005 0.00082 1.87198 A6 1.89419 0.00000 0.00142 -0.00032 0.00110 1.89529 A7 2.10508 0.00006 -0.00085 -0.00011 -0.00093 2.10414 A8 2.09582 -0.00007 0.00050 0.00010 0.00058 2.09641 A9 2.08184 0.00000 0.00034 0.00003 0.00036 2.08220 A10 2.08092 0.00004 -0.00034 0.00032 0.00000 2.08091 A11 2.09524 -0.00001 -0.00020 0.00003 -0.00017 2.09506 A12 2.10637 -0.00002 0.00052 -0.00035 0.00016 2.10654 A13 1.97854 -0.00001 -0.00045 -0.00027 -0.00073 1.97781 A14 1.96525 -0.00004 0.00039 -0.00059 -0.00020 1.96505 A15 1.89952 0.00004 0.00034 0.00109 0.00144 1.90096 A16 1.90277 0.00000 -0.00046 0.00007 -0.00039 1.90238 A17 1.79445 0.00001 -0.00029 0.00029 -0.00001 1.79444 A18 1.91525 0.00000 0.00046 -0.00052 -0.00007 1.91518 A19 2.09366 0.00000 0.00004 0.00002 0.00006 2.09372 A20 2.09995 -0.00001 -0.00021 -0.00006 -0.00027 2.09968 A21 2.08954 0.00001 0.00018 0.00004 0.00021 2.08975 A22 2.09855 0.00001 -0.00009 0.00004 -0.00005 2.09850 A23 2.09352 -0.00003 -0.00005 -0.00009 -0.00015 2.09337 A24 2.09111 0.00002 0.00015 0.00005 0.00020 2.09131 A25 2.09250 0.00001 0.00011 0.00003 0.00014 2.09264 A26 2.09506 0.00001 0.00012 -0.00002 0.00009 2.09516 A27 2.09561 -0.00002 -0.00022 0.00000 -0.00023 2.09538 A28 2.09811 0.00000 0.00005 -0.00006 -0.00001 2.09810 A29 2.09201 0.00002 0.00013 0.00004 0.00017 2.09218 A30 2.09306 -0.00002 -0.00018 0.00002 -0.00016 2.09290 A31 2.08365 -0.00005 -0.00015 0.00127 0.00112 2.08477 A32 1.77671 -0.00011 -0.00001 0.00000 0.00003 1.77674 A33 1.80146 -0.00002 0.00040 0.00010 0.00050 1.80196 A34 1.91158 0.00010 -0.00089 0.00083 -0.00007 1.91151 D1 -2.82886 -0.00003 -0.00647 -0.00060 -0.00708 -2.83594 D2 0.34479 -0.00003 -0.00607 -0.00130 -0.00737 0.33742 D3 1.42484 0.00002 -0.00590 -0.00056 -0.00646 1.41837 D4 -1.68470 0.00003 -0.00550 -0.00126 -0.00676 -1.69146 D5 -0.70071 -0.00001 -0.00632 -0.00045 -0.00678 -0.70750 D6 2.47294 0.00000 -0.00592 -0.00115 -0.00708 2.46586 D7 0.40335 -0.00003 0.00769 0.00308 0.01077 0.41412 D8 2.38542 0.00004 0.00686 0.00400 0.01087 2.39629 D9 2.58087 -0.00002 0.00767 0.00325 0.01091 2.59178 D10 -1.72024 0.00004 0.00684 0.00417 0.01101 -1.70923 D11 -1.73536 -0.00003 0.00831 0.00279 0.01110 -1.72426 D12 0.24671 0.00003 0.00748 0.00372 0.01120 0.25791 D13 0.08529 0.00001 0.00188 -0.00096 0.00091 0.08620 D14 -3.09505 0.00001 0.00143 -0.00095 0.00048 -3.09457 D15 -3.08811 0.00001 0.00148 -0.00027 0.00121 -3.08690 D16 0.01474 0.00001 0.00104 -0.00026 0.00078 0.01552 D17 -0.03976 0.00000 -0.00140 0.00112 -0.00028 -0.04004 D18 3.09300 0.00000 -0.00108 0.00079 -0.00028 3.09272 D19 3.13347 0.00000 -0.00098 0.00043 -0.00055 3.13292 D20 -0.01696 0.00000 -0.00066 0.00010 -0.00055 -0.01752 D21 2.82241 0.00004 0.00060 0.00031 0.00091 2.82332 D22 -1.29032 0.00000 -0.00007 -0.00029 -0.00036 -1.29069 D23 0.83726 0.00000 0.00100 -0.00057 0.00043 0.83769 D24 -0.28018 0.00005 0.00106 0.00029 0.00135 -0.27883 D25 1.89027 0.00000 0.00039 -0.00031 0.00007 1.89035 D26 -2.26533 0.00001 0.00146 -0.00059 0.00087 -2.26446 D27 0.00014 0.00000 -0.00069 0.00039 -0.00030 -0.00016 D28 -3.13926 0.00000 -0.00022 -0.00020 -0.00042 -3.13968 D29 3.10241 -0.00001 -0.00116 0.00042 -0.00074 3.10167 D30 -0.03699 0.00000 -0.00069 -0.00017 -0.00086 -0.03785 D31 -1.11032 0.00008 0.00272 0.00408 0.00679 -1.10353 D32 3.07007 0.00006 0.00324 0.00373 0.00696 3.07703 D33 1.04735 0.00006 0.00372 0.00372 0.00745 1.05479 D34 0.00430 0.00000 -0.00007 -0.00008 -0.00016 0.00414 D35 -3.13598 0.00001 -0.00084 0.00095 0.00010 -3.13587 D36 3.13708 0.00000 0.00025 -0.00041 -0.00016 3.13691 D37 -0.00320 0.00000 -0.00052 0.00062 0.00010 -0.00310 D38 -0.01294 0.00000 -0.00004 -0.00037 -0.00042 -0.01336 D39 3.13476 -0.00001 0.00005 -0.00067 -0.00062 3.13414 D40 3.12646 -0.00001 -0.00052 0.00022 -0.00029 3.12617 D41 -0.00902 -0.00001 -0.00042 -0.00007 -0.00050 -0.00952 D42 0.01075 0.00001 0.00043 0.00022 0.00064 0.01139 D43 -3.13216 0.00000 0.00120 -0.00082 0.00038 -3.13178 D44 -3.13695 0.00001 0.00034 0.00051 0.00085 -3.13610 D45 0.00332 0.00000 0.00111 -0.00052 0.00059 0.00390 D46 0.47848 -0.00004 -0.00639 -0.00487 -0.01125 0.46722 D47 -1.42003 0.00000 -0.00653 -0.00526 -0.01180 -1.43183 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.026510 0.001800 NO RMS Displacement 0.004447 0.001200 NO Predicted change in Energy=-1.943533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761761 -1.199928 -0.198460 2 6 0 0.623739 -0.686187 -0.065113 3 6 0 0.888731 0.693631 -0.165836 4 6 0 -0.259396 1.653277 -0.298391 5 1 0 1.498505 -2.647092 0.212922 6 1 0 -0.871071 -2.225753 0.199904 7 6 0 1.691788 -1.579573 0.125552 8 6 0 2.207175 1.161476 -0.094646 9 1 0 0.012264 2.699520 -0.051401 10 6 0 3.263225 0.264386 0.076354 11 6 0 3.002759 -1.105678 0.193118 12 1 0 2.410181 2.229172 -0.170943 13 1 0 4.287058 0.630679 0.124293 14 1 0 3.825736 -1.804872 0.335723 15 1 0 -1.032628 -1.283243 -1.274703 16 1 0 -0.720264 1.628554 -1.304621 17 8 0 -1.244973 1.338319 0.693030 18 8 0 -3.116771 -0.099163 -0.324739 19 16 0 -2.018553 -0.150066 0.643690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483685 0.000000 3 C 2.512122 1.408639 0.000000 4 C 2.898816 2.511461 1.502227 0.000000 5 H 2.715202 2.165103 3.416974 4.673845 0.000000 6 H 1.105875 2.162165 3.428334 3.958449 2.406779 7 C 2.503800 1.405425 2.428428 3.799758 1.088388 8 C 3.794942 2.433516 1.400800 2.523361 3.886129 9 H 3.978246 3.440509 2.192004 1.108796 5.555632 10 C 4.291883 2.809002 2.425105 3.805038 3.407285 11 C 3.786005 2.429484 2.799192 4.300589 2.153864 12 H 4.671263 3.420802 2.161648 2.733960 4.975586 13 H 5.380136 3.897424 3.411271 4.679168 4.304377 14 H 4.657944 3.415393 3.888454 5.389731 2.477987 15 H 1.112928 2.136150 2.971403 3.189706 3.237244 16 H 3.037371 2.949703 2.181691 1.107028 5.050447 17 O 2.733304 2.857532 2.388716 1.432995 4.862168 18 O 2.602634 3.795183 4.086297 3.352064 5.299226 19 S 1.841454 2.787747 3.133601 2.689646 4.334789 6 7 8 9 10 6 H 0.000000 7 C 2.644111 0.000000 8 C 4.586467 2.797760 0.000000 9 H 5.010165 4.600299 2.680501 0.000000 10 C 4.827884 2.423225 1.396157 4.063859 0.000000 11 C 4.032515 1.395632 2.419865 4.845863 1.399482 12 H 5.545313 3.887227 1.089498 2.446533 2.156206 13 H 5.896712 3.408906 2.157683 4.752351 1.088440 14 H 4.717582 2.156077 3.406490 5.914557 2.159981 15 H 1.757525 3.077494 4.226761 4.295424 4.761813 16 H 4.140292 4.260923 3.201890 1.803920 4.431279 17 O 3.617401 4.178599 3.545283 1.996920 4.675198 18 O 3.137006 5.051397 5.475998 4.206923 6.402921 19 S 2.412911 4.009811 4.485762 3.567564 5.328304 11 12 13 14 15 11 C 0.000000 12 H 3.406598 0.000000 13 H 2.160809 2.482944 0.000000 14 H 1.089266 4.305115 2.487856 0.000000 15 H 4.297718 5.040662 5.824032 5.144829 0.000000 16 H 4.855939 3.383143 5.301964 5.928343 2.928656 17 O 4.926080 3.860080 5.606031 5.976572 3.284761 18 O 6.223335 5.999333 7.453254 7.179419 2.578397 19 S 5.131256 5.092944 6.374956 6.081854 2.436467 16 17 18 19 16 H 0.000000 17 O 2.085705 0.000000 18 O 3.112623 2.570182 0.000000 19 S 2.940231 1.678139 1.465103 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 0.737492 -1.267149 0.352681 2 6 0 -0.605279 -0.665260 0.162894 3 6 0 -0.779135 0.731308 0.223188 4 6 0 0.426771 1.614911 0.370568 5 1 0 -1.601963 -2.569531 -0.097957 6 1 0 0.789201 -2.307693 -0.018201 7 6 0 -1.725059 -1.489601 -0.041494 8 6 0 -2.060050 1.284490 0.098730 9 1 0 0.234318 2.670455 0.090895 10 6 0 -3.168718 0.456146 -0.085536 11 6 0 -2.998223 -0.930794 -0.162229 12 1 0 -2.192491 2.364968 0.143810 13 1 0 -4.163430 0.888884 -0.174914 14 1 0 -3.861925 -1.576649 -0.315162 15 1 0 0.968988 -1.341309 1.438738 16 1 0 0.853858 1.584701 1.391447 17 8 0 1.418657 1.209780 -0.581013 18 8 0 3.156694 -0.323801 0.529479 19 16 0 2.087740 -0.325373 -0.472450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257688 0.6885919 0.5673526 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1068469428 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 -0.000059 -0.000196 Ang= 0.02 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) = -0.789672451488E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077571 0.000057667 0.000015167 2 6 -0.000016570 0.000018486 -0.000015431 3 6 -0.000012950 -0.000056736 0.000007613 4 6 -0.000066226 -0.000024402 0.000053601 5 1 -0.000003685 0.000010890 -0.000001466 6 1 -0.000009035 0.000004489 -0.000001156 7 6 0.000035262 0.000008248 -0.000006786 8 6 0.000047180 -0.000023584 0.000006127 9 1 -0.000006187 -0.000015316 -0.000014024 10 6 -0.000024189 0.000014542 -0.000005411 11 6 -0.000040345 -0.000003017 -0.000004128 12 1 -0.000002522 0.000002482 0.000011923 13 1 -0.000002035 -0.000005739 0.000005529 14 1 -0.000000607 0.000006995 -0.000004425 15 1 -0.000022306 -0.000002719 0.000006531 16 1 -0.000001848 -0.000012578 0.000006770 17 8 0.000244079 0.000326644 -0.000008472 18 8 0.000043828 -0.000055169 0.000049504 19 16 -0.000239415 -0.000251181 -0.000101467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326644 RMS 0.000076617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323876 RMS 0.000038659 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -3.07D-06 DEPred=-1.94D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 3.6694D+00 1.1464D-01 Trust test= 1.58D+00 RLast= 3.82D-02 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00508 0.01414 0.01618 0.01630 Eigenvalues --- 0.02022 0.02045 0.02104 0.02119 0.02136 Eigenvalues --- 0.02196 0.04057 0.05568 0.06292 0.06556 Eigenvalues --- 0.06930 0.09541 0.11245 0.11321 0.11445 Eigenvalues --- 0.11896 0.15845 0.16000 0.16000 0.16010 Eigenvalues --- 0.18189 0.19735 0.22001 0.22229 0.22867 Eigenvalues --- 0.23591 0.24573 0.26932 0.29607 0.30956 Eigenvalues --- 0.31149 0.31698 0.32734 0.33198 0.34851 Eigenvalues --- 0.34876 0.34967 0.35043 0.38295 0.40841 Eigenvalues --- 0.42720 0.43956 0.45022 0.45981 0.47404 Eigenvalues --- 0.56717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.24260345D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15531 0.08275 -0.58556 0.38664 -0.03914 Iteration 1 RMS(Cart)= 0.00109349 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80376 -0.00004 0.00009 -0.00018 -0.00009 2.80367 R2 2.08980 0.00000 0.00000 0.00000 -0.00001 2.08980 R3 2.10313 0.00000 0.00004 -0.00002 0.00002 2.10315 R4 3.47984 -0.00002 -0.00019 0.00011 -0.00007 3.47978 R5 2.66194 -0.00005 -0.00012 -0.00004 -0.00016 2.66178 R6 2.65587 -0.00001 0.00010 -0.00014 -0.00004 2.65583 R7 2.83880 0.00001 -0.00011 0.00024 0.00012 2.83892 R8 2.64713 0.00002 -0.00002 0.00011 0.00008 2.64721 R9 2.09532 -0.00002 0.00005 -0.00005 0.00000 2.09532 R10 2.09198 -0.00001 -0.00013 0.00008 -0.00005 2.09193 R11 2.70797 -0.00009 -0.00022 -0.00015 -0.00037 2.70760 R12 2.05676 -0.00001 0.00000 -0.00005 -0.00005 2.05671 R13 2.63736 -0.00004 -0.00001 -0.00010 -0.00011 2.63726 R14 2.63835 -0.00004 -0.00005 -0.00005 -0.00010 2.63826 R15 2.05885 0.00000 -0.00001 0.00001 0.00000 2.05886 R16 2.64464 -0.00002 0.00013 -0.00013 0.00000 2.64464 R17 2.05685 0.00000 0.00002 -0.00003 0.00000 2.05685 R18 2.05841 -0.00001 0.00001 -0.00003 -0.00002 2.05839 R19 3.17122 0.00032 0.00145 0.00026 0.00171 3.17294 R20 2.76864 -0.00007 -0.00032 0.00000 -0.00032 2.76833 A1 1.96181 -0.00001 0.00001 0.00006 0.00006 1.96187 A2 1.91783 0.00001 -0.00016 0.00026 0.00009 1.91792 A3 1.98103 0.00006 -0.00007 0.00001 -0.00003 1.98100 A4 1.82849 0.00000 -0.00016 -0.00004 -0.00020 1.82829 A5 1.87198 -0.00002 0.00016 -0.00010 0.00004 1.87203 A6 1.89529 -0.00004 0.00024 -0.00021 0.00002 1.89531 A7 2.10414 0.00002 -0.00013 -0.00015 -0.00026 2.10388 A8 2.09641 -0.00002 0.00003 0.00016 0.00017 2.09658 A9 2.08220 0.00000 0.00010 0.00000 0.00010 2.08230 A10 2.08091 0.00000 -0.00006 -0.00022 -0.00028 2.08064 A11 2.09506 0.00000 -0.00001 -0.00001 -0.00002 2.09504 A12 2.10654 0.00000 0.00008 0.00023 0.00030 2.10683 A13 1.97781 0.00000 -0.00024 0.00024 0.00000 1.97781 A14 1.96505 -0.00002 0.00003 -0.00008 -0.00005 1.96500 A15 1.90096 0.00003 0.00001 -0.00003 0.00000 1.90096 A16 1.90238 0.00000 -0.00014 0.00001 -0.00013 1.90225 A17 1.79444 -0.00002 0.00018 -0.00007 0.00010 1.79454 A18 1.91518 0.00000 0.00019 -0.00008 0.00011 1.91529 A19 2.09372 -0.00001 0.00002 -0.00004 -0.00002 2.09371 A20 2.09968 0.00000 -0.00009 0.00001 -0.00008 2.09960 A21 2.08975 0.00000 0.00007 0.00003 0.00010 2.08985 A22 2.09850 0.00000 -0.00001 -0.00005 -0.00005 2.09845 A23 2.09337 0.00000 -0.00010 0.00008 -0.00002 2.09336 A24 2.09131 0.00000 0.00010 -0.00003 0.00007 2.09138 A25 2.09264 0.00000 0.00003 -0.00001 0.00002 2.09266 A26 2.09516 0.00001 0.00005 0.00002 0.00007 2.09523 A27 2.09538 0.00000 -0.00008 -0.00002 -0.00009 2.09529 A28 2.09810 0.00001 -0.00002 0.00006 0.00004 2.09814 A29 2.09218 0.00000 0.00008 -0.00002 0.00006 2.09224 A30 2.09290 -0.00001 -0.00005 -0.00004 -0.00010 2.09281 A31 2.08477 -0.00003 -0.00046 -0.00015 -0.00058 2.08419 A32 1.77674 -0.00006 -0.00020 -0.00012 -0.00027 1.77647 A33 1.80196 -0.00002 -0.00005 0.00001 -0.00005 1.80191 A34 1.91151 0.00007 0.00033 0.00016 0.00048 1.91199 D1 -2.83594 0.00000 -0.00085 -0.00032 -0.00117 -2.83711 D2 0.33742 0.00000 -0.00080 -0.00052 -0.00133 0.33609 D3 1.41837 0.00000 -0.00055 -0.00047 -0.00102 1.41736 D4 -1.69146 0.00000 -0.00051 -0.00067 -0.00117 -1.69263 D5 -0.70750 0.00000 -0.00068 -0.00040 -0.00109 -0.70859 D6 2.46586 0.00001 -0.00064 -0.00060 -0.00125 2.46461 D7 0.41412 -0.00001 0.00066 0.00102 0.00168 0.41580 D8 2.39629 0.00003 0.00093 0.00116 0.00209 2.39838 D9 2.59178 -0.00001 0.00074 0.00103 0.00177 2.59355 D10 -1.70923 0.00003 0.00101 0.00117 0.00218 -1.70705 D11 -1.72426 -0.00003 0.00075 0.00083 0.00157 -1.72269 D12 0.25791 0.00001 0.00101 0.00097 0.00198 0.25989 D13 0.08620 0.00000 0.00009 -0.00062 -0.00052 0.08568 D14 -3.09457 0.00000 0.00013 -0.00063 -0.00049 -3.09507 D15 -3.08690 -0.00001 0.00005 -0.00041 -0.00037 -3.08726 D16 0.01552 0.00000 0.00009 -0.00043 -0.00034 0.01518 D17 -0.04004 0.00000 -0.00001 0.00011 0.00010 -0.03993 D18 3.09272 0.00000 -0.00026 0.00060 0.00034 3.09305 D19 3.13292 0.00000 0.00004 -0.00009 -0.00004 3.13287 D20 -0.01752 0.00000 -0.00022 0.00041 0.00019 -0.01733 D21 2.82332 0.00002 0.00070 0.00102 0.00173 2.82505 D22 -1.29069 0.00002 0.00034 0.00117 0.00151 -1.28918 D23 0.83769 0.00002 0.00061 0.00099 0.00161 0.83929 D24 -0.27883 0.00002 0.00067 0.00104 0.00170 -0.27713 D25 1.89035 0.00001 0.00030 0.00119 0.00149 1.89183 D26 -2.26446 0.00002 0.00057 0.00101 0.00159 -2.26288 D27 -0.00016 0.00000 0.00018 0.00004 0.00022 0.00006 D28 -3.13968 0.00001 -0.00014 0.00063 0.00049 -3.13920 D29 3.10167 0.00001 0.00021 0.00002 0.00024 3.10191 D30 -0.03785 0.00001 -0.00010 0.00060 0.00050 -0.03735 D31 -1.10353 0.00001 -0.00021 -0.00007 -0.00029 -1.10382 D32 3.07703 0.00000 -0.00003 -0.00030 -0.00034 3.07670 D33 1.05479 0.00001 -0.00004 -0.00024 -0.00028 1.05451 D34 0.00414 0.00000 0.00008 0.00000 0.00008 0.00421 D35 -3.13587 0.00000 0.00028 -0.00041 -0.00012 -3.13600 D36 3.13691 0.00000 -0.00018 0.00049 0.00031 3.13722 D37 -0.00310 0.00000 0.00002 0.00008 0.00011 -0.00299 D38 -0.01336 0.00000 -0.00032 0.00036 0.00005 -0.01331 D39 3.13414 0.00000 -0.00046 0.00051 0.00005 3.13419 D40 3.12617 0.00000 0.00000 -0.00022 -0.00022 3.12595 D41 -0.00952 0.00000 -0.00014 -0.00007 -0.00021 -0.00973 D42 0.01139 0.00000 0.00019 -0.00038 -0.00020 0.01120 D43 -3.13178 0.00000 -0.00001 0.00002 0.00000 -3.13178 D44 -3.13610 0.00000 0.00033 -0.00053 -0.00020 -3.13631 D45 0.00390 0.00000 0.00013 -0.00013 0.00000 0.00390 D46 0.46722 0.00000 -0.00036 -0.00079 -0.00114 0.46608 D47 -1.43183 0.00003 -0.00033 -0.00080 -0.00113 -1.43296 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005549 0.001800 NO RMS Displacement 0.001094 0.001200 YES Predicted change in Energy=-4.144999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761703 -1.199387 -0.198962 2 6 0 0.623897 -0.686079 -0.065512 3 6 0 0.888911 0.693660 -0.166075 4 6 0 -0.259474 1.653021 -0.299195 5 1 0 1.498370 -2.647063 0.212518 6 1 0 -0.871111 -2.225683 0.198153 7 6 0 1.691800 -1.579587 0.125239 8 6 0 2.207367 1.161504 -0.094235 9 1 0 0.012202 2.699623 -0.053751 10 6 0 3.263259 0.264351 0.076987 11 6 0 3.002704 -1.105736 0.193270 12 1 0 2.410364 2.229245 -0.169957 13 1 0 4.287111 0.630510 0.125495 14 1 0 3.825658 -1.804904 0.336053 15 1 0 -1.033033 -1.281505 -1.275192 16 1 0 -0.720770 1.627032 -1.305168 17 8 0 -1.244336 1.339181 0.693009 18 8 0 -3.117538 -0.100468 -0.321802 19 16 0 -2.017933 -0.150255 0.644857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483638 0.000000 3 C 2.511819 1.408554 0.000000 4 C 2.898018 2.511242 1.502292 0.000000 5 H 2.715329 2.165055 3.416900 4.673605 0.000000 6 H 1.105873 2.162164 3.428251 3.958004 2.406701 7 C 2.503864 1.405405 2.428405 3.799654 1.088364 8 C 3.794753 2.433468 1.400845 2.523669 3.886124 9 H 3.977724 3.440535 2.192058 1.108795 5.555775 10 C 4.291736 2.808888 2.425060 3.805203 3.407276 11 C 3.785945 2.429363 2.799121 4.300589 2.153853 12 H 4.671013 3.420743 2.161679 2.734369 4.975581 13 H 5.379992 3.897310 3.411271 4.679458 4.304316 14 H 4.657979 3.415303 3.888372 5.389721 2.478056 15 H 1.112940 2.136182 2.970738 3.187853 3.238214 16 H 3.035459 2.948789 2.181694 1.107001 5.049341 17 O 2.733656 2.857853 2.388611 1.432800 4.862452 18 O 2.602436 3.795650 4.087361 3.353172 5.298797 19 S 1.841418 2.787651 3.133616 2.689836 4.334207 6 7 8 9 10 6 H 0.000000 7 C 2.644102 0.000000 8 C 4.586454 2.797778 0.000000 9 H 5.010223 4.600514 2.680709 0.000000 10 C 4.827833 2.423204 1.396105 4.064113 0.000000 11 C 4.032462 1.395576 2.419834 4.846120 1.399481 12 H 5.545266 3.887246 1.089501 2.446618 2.156206 13 H 5.896641 3.408837 2.157677 4.752705 1.088439 14 H 4.717596 2.156051 3.406404 5.914825 2.159912 15 H 1.757395 3.078113 4.226482 4.293462 4.761951 16 H 4.138356 4.260161 3.202665 1.803813 4.431675 17 O 3.618347 4.178812 3.544796 1.996832 4.674736 18 O 3.135813 5.051473 5.477133 4.208044 6.403647 19 S 2.412912 4.009379 4.485547 3.568095 5.327792 11 12 13 14 15 11 C 0.000000 12 H 3.406597 0.000000 13 H 2.160751 2.483028 0.000000 14 H 1.089255 4.305051 2.487672 0.000000 15 H 4.298191 5.040227 5.824230 5.145574 0.000000 16 H 4.855677 3.384577 5.302710 5.928052 2.925405 17 O 4.925922 3.859242 5.605461 5.976414 3.284275 18 O 6.223602 6.000693 7.454075 7.179543 2.578559 19 S 5.130660 5.092716 6.374395 6.081182 2.436462 16 17 18 19 16 H 0.000000 17 O 2.085591 0.000000 18 O 3.113802 2.571249 0.000000 19 S 2.940064 1.679045 1.464936 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 0.737660 -1.266446 0.353706 2 6 0 -0.605275 -0.665157 0.163546 3 6 0 -0.779342 0.731308 0.223627 4 6 0 0.426644 1.614778 0.371817 5 1 0 -1.601379 -2.569655 -0.097464 6 1 0 0.789603 -2.307433 -0.015890 7 6 0 -1.724770 -1.489776 -0.041135 8 6 0 -2.060294 1.284310 0.098255 9 1 0 0.234074 2.670692 0.093628 10 6 0 -3.168660 0.455744 -0.086438 11 6 0 -2.997901 -0.931192 -0.162594 12 1 0 -2.192850 2.364803 0.142720 13 1 0 -4.163419 0.888209 -0.176587 14 1 0 -3.861461 -1.577138 -0.315871 15 1 0 0.969490 -1.339400 1.439785 16 1 0 0.853879 1.583338 1.392569 17 8 0 1.418158 1.210903 -0.580391 18 8 0 3.157511 -0.324773 0.527611 19 16 0 2.087396 -0.325242 -0.472835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255283 0.6885995 0.5673471 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1038770144 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\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000021 -0.000041 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) = -0.789677482480E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048291 0.000021178 -0.000006290 2 6 -0.000039153 -0.000001133 -0.000010819 3 6 0.000013744 0.000016581 -0.000010206 4 6 0.000014265 0.000005823 0.000031879 5 1 -0.000000914 -0.000003508 -0.000006837 6 1 -0.000009691 -0.000000071 0.000008950 7 6 0.000019325 -0.000013663 0.000008894 8 6 -0.000018062 0.000005478 0.000011810 9 1 0.000001737 -0.000010475 -0.000010810 10 6 0.000005598 0.000018195 -0.000008880 11 6 -0.000002951 -0.000016798 0.000009429 12 1 -0.000002950 -0.000000968 -0.000000027 13 1 -0.000000119 0.000001881 0.000004013 14 1 0.000003637 -0.000004405 -0.000007913 15 1 -0.000018381 0.000000366 0.000006749 16 1 0.000002387 -0.000010294 -0.000012800 17 8 0.000020510 0.000032445 -0.000003715 18 8 -0.000024766 -0.000003197 -0.000018808 19 16 -0.000012507 -0.000037434 0.000015382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048291 RMS 0.000015534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038080 RMS 0.000009038 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -5.03D-07 DEPred=-4.14D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.36D-03 DXMaxT set to 2.18D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00535 0.01276 0.01612 0.01627 Eigenvalues --- 0.02029 0.02035 0.02103 0.02126 0.02136 Eigenvalues --- 0.02200 0.04017 0.05346 0.06210 0.06509 Eigenvalues --- 0.06898 0.10007 0.11091 0.11293 0.11415 Eigenvalues --- 0.12000 0.15632 0.16000 0.16000 0.16012 Eigenvalues --- 0.17965 0.18492 0.21467 0.22002 0.22697 Eigenvalues --- 0.23519 0.24660 0.25740 0.28958 0.30926 Eigenvalues --- 0.31166 0.31660 0.32340 0.33111 0.34852 Eigenvalues --- 0.34879 0.34974 0.35047 0.38306 0.41015 Eigenvalues --- 0.42720 0.44161 0.45473 0.46040 0.47657 Eigenvalues --- 0.57363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.93553121D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11163 -0.07315 -0.08691 0.04705 0.00137 Iteration 1 RMS(Cart)= 0.00034446 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80367 -0.00001 -0.00002 -0.00002 -0.00004 2.80363 R2 2.08980 0.00000 0.00000 0.00002 0.00002 2.08982 R3 2.10315 0.00000 0.00001 0.00000 0.00000 2.10316 R4 3.47978 0.00000 0.00000 0.00003 0.00003 3.47981 R5 2.66178 0.00001 -0.00003 0.00002 -0.00001 2.66177 R6 2.65583 0.00003 0.00002 0.00005 0.00008 2.65591 R7 2.83892 -0.00002 0.00001 -0.00007 -0.00005 2.83887 R8 2.64721 -0.00002 0.00003 -0.00006 -0.00003 2.64719 R9 2.09532 -0.00001 -0.00001 -0.00002 -0.00004 2.09528 R10 2.09193 0.00001 -0.00001 0.00005 0.00004 2.09197 R11 2.70760 0.00000 -0.00005 0.00002 -0.00003 2.70757 R12 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R13 2.63726 0.00000 -0.00002 0.00002 0.00000 2.63726 R14 2.63826 0.00000 -0.00002 0.00001 -0.00001 2.63825 R15 2.05886 0.00000 0.00000 -0.00001 0.00000 2.05885 R16 2.64464 0.00002 0.00001 0.00005 0.00006 2.64470 R17 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R18 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R19 3.17294 0.00004 0.00020 0.00002 0.00023 3.17316 R20 2.76833 0.00003 -0.00005 0.00006 0.00001 2.76834 A1 1.96187 0.00000 -0.00004 0.00004 0.00000 1.96187 A2 1.91792 0.00001 0.00001 0.00015 0.00015 1.91807 A3 1.98100 0.00002 0.00016 -0.00001 0.00016 1.98115 A4 1.82829 0.00000 -0.00002 0.00000 -0.00002 1.82827 A5 1.87203 -0.00001 -0.00005 -0.00010 -0.00015 1.87188 A6 1.89531 -0.00002 -0.00007 -0.00009 -0.00016 1.89515 A7 2.10388 0.00000 0.00007 -0.00006 0.00001 2.10390 A8 2.09658 0.00001 -0.00006 0.00008 0.00001 2.09659 A9 2.08230 -0.00001 0.00000 -0.00002 -0.00002 2.08227 A10 2.08064 0.00000 0.00004 -0.00007 -0.00003 2.08061 A11 2.09504 0.00001 -0.00001 0.00005 0.00004 2.09508 A12 2.10683 -0.00001 -0.00004 0.00003 -0.00001 2.10682 A13 1.97781 0.00000 -0.00001 0.00001 0.00000 1.97780 A14 1.96500 -0.00002 -0.00004 -0.00013 -0.00017 1.96483 A15 1.90096 0.00001 0.00007 0.00000 0.00008 1.90104 A16 1.90225 0.00000 -0.00002 0.00000 -0.00001 1.90224 A17 1.79454 0.00000 0.00004 0.00008 0.00011 1.79465 A18 1.91529 0.00000 -0.00003 0.00006 0.00003 1.91532 A19 2.09371 0.00000 -0.00001 0.00000 -0.00001 2.09370 A20 2.09960 0.00000 0.00001 -0.00002 -0.00001 2.09959 A21 2.08985 0.00000 0.00001 0.00001 0.00002 2.08986 A22 2.09845 0.00000 0.00001 -0.00002 -0.00001 2.09844 A23 2.09336 0.00000 -0.00001 -0.00001 -0.00002 2.09334 A24 2.09138 0.00000 0.00001 0.00003 0.00003 2.09141 A25 2.09266 0.00000 0.00000 0.00001 0.00000 2.09266 A26 2.09523 0.00000 0.00001 -0.00001 0.00000 2.09523 A27 2.09529 0.00000 -0.00001 0.00001 0.00000 2.09528 A28 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A29 2.09224 0.00000 0.00001 -0.00001 0.00000 2.09224 A30 2.09281 0.00000 -0.00001 0.00001 0.00000 2.09280 A31 2.08419 0.00000 -0.00005 0.00002 -0.00002 2.08417 A32 1.77647 -0.00002 -0.00001 -0.00005 -0.00006 1.77641 A33 1.80191 0.00000 -0.00003 -0.00003 -0.00006 1.80185 A34 1.91199 0.00001 0.00016 -0.00002 0.00014 1.91213 D1 -2.83711 0.00001 0.00047 -0.00002 0.00045 -2.83666 D2 0.33609 0.00001 0.00043 -0.00007 0.00035 0.33644 D3 1.41736 0.00000 0.00052 -0.00014 0.00038 1.41774 D4 -1.69263 0.00000 0.00047 -0.00019 0.00028 -1.69235 D5 -0.70859 0.00000 0.00049 -0.00012 0.00037 -0.70822 D6 2.46461 0.00000 0.00044 -0.00017 0.00027 2.46488 D7 0.41580 0.00000 -0.00050 0.00048 -0.00002 0.41578 D8 2.39838 0.00000 -0.00034 0.00043 0.00009 2.39847 D9 2.59355 0.00000 -0.00049 0.00046 -0.00003 2.59352 D10 -1.70705 0.00001 -0.00033 0.00041 0.00008 -1.70697 D11 -1.72269 -0.00001 -0.00057 0.00036 -0.00021 -1.72290 D12 0.25989 -0.00001 -0.00041 0.00031 -0.00010 0.25979 D13 0.08568 -0.00001 -0.00018 -0.00035 -0.00053 0.08514 D14 -3.09507 -0.00001 -0.00016 -0.00030 -0.00046 -3.09552 D15 -3.08726 -0.00001 -0.00013 -0.00030 -0.00044 -3.08770 D16 0.01518 -0.00001 -0.00011 -0.00025 -0.00036 0.01482 D17 -0.03993 0.00001 0.00008 0.00032 0.00040 -0.03953 D18 3.09305 0.00000 0.00012 0.00011 0.00023 3.09328 D19 3.13287 0.00001 0.00003 0.00027 0.00031 3.13318 D20 -0.01733 0.00000 0.00007 0.00006 0.00013 -0.01719 D21 2.82505 0.00001 0.00002 0.00050 0.00052 2.82556 D22 -1.28918 0.00000 -0.00005 0.00041 0.00036 -1.28882 D23 0.83929 0.00000 -0.00006 0.00040 0.00034 0.83963 D24 -0.27713 0.00001 0.00000 0.00044 0.00044 -0.27669 D25 1.89183 0.00000 -0.00007 0.00035 0.00028 1.89212 D26 -2.26288 0.00000 -0.00008 0.00034 0.00026 -2.26262 D27 0.00006 0.00001 0.00007 0.00026 0.00033 0.00039 D28 -3.13920 0.00000 0.00011 0.00005 0.00016 -3.13904 D29 3.10191 0.00001 0.00010 0.00031 0.00041 3.10231 D30 -0.03735 0.00000 0.00013 0.00010 0.00023 -0.03711 D31 -1.10382 0.00000 -0.00001 0.00008 0.00007 -1.10375 D32 3.07670 0.00000 -0.00005 0.00003 -0.00002 3.07668 D33 1.05451 -0.00001 -0.00003 -0.00004 -0.00008 1.05444 D34 0.00421 0.00000 0.00001 0.00012 0.00013 0.00435 D35 -3.13600 0.00000 0.00001 0.00022 0.00023 -3.13577 D36 3.13722 0.00000 0.00005 -0.00009 -0.00004 3.13718 D37 -0.00299 0.00000 0.00005 0.00000 0.00006 -0.00293 D38 -0.01331 0.00000 0.00001 -0.00007 -0.00006 -0.01338 D39 3.13419 0.00000 0.00000 -0.00008 -0.00008 3.13411 D40 3.12595 0.00000 -0.00003 0.00013 0.00011 3.12605 D41 -0.00973 0.00000 -0.00003 0.00012 0.00009 -0.00964 D42 0.01120 0.00000 -0.00005 -0.00012 -0.00017 0.01103 D43 -3.13178 -0.00001 -0.00005 -0.00021 -0.00027 -3.13204 D44 -3.13631 0.00000 -0.00004 -0.00011 -0.00015 -3.13646 D45 0.00390 0.00000 -0.00005 -0.00020 -0.00025 0.00366 D46 0.46608 -0.00001 0.00029 -0.00048 -0.00019 0.46589 D47 -1.43296 0.00000 0.00027 -0.00042 -0.00015 -1.43311 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.926837D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4836 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1059 -DE/DX = 0.0 ! ! R3 R(1,15) 1.1129 -DE/DX = 0.0 ! ! R4 R(1,19) 1.8414 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4054 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5023 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1088 -DE/DX = 0.0 ! ! R10 R(4,16) 1.107 -DE/DX = 0.0 ! ! R11 R(4,17) 1.4328 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3956 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3961 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0895 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3995 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0884 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R19 R(17,19) 1.679 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.4068 -DE/DX = 0.0 ! ! A2 A(2,1,15) 109.8887 -DE/DX = 0.0 ! ! A3 A(2,1,19) 113.5027 -DE/DX = 0.0 ! ! A4 A(6,1,15) 104.7532 -DE/DX = 0.0 ! ! A5 A(6,1,19) 107.2593 -DE/DX = 0.0 ! ! A6 A(15,1,19) 108.5933 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5436 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.1251 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.3069 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.2117 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.037 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.7127 -DE/DX = 0.0 ! ! A13 A(3,4,9) 113.3199 -DE/DX = 0.0 ! ! A14 A(3,4,16) 112.5862 -DE/DX = 0.0 ! ! A15 A(3,4,17) 108.917 -DE/DX = 0.0 ! ! A16 A(9,4,16) 108.991 -DE/DX = 0.0 ! ! A17 A(9,4,17) 102.8195 -DE/DX = 0.0 ! ! A18 A(16,4,17) 109.738 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9605 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.2983 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.7394 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.2322 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.9405 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.8271 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9005 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0477 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.051 -DE/DX = 0.0 ! ! A28 A(7,11,10) 120.2146 -DE/DX = 0.0 ! ! A29 A(7,11,14) 119.8763 -DE/DX = 0.0 ! ! A30 A(10,11,14) 119.909 -DE/DX = 0.0 ! ! A31 A(4,17,19) 119.4156 -DE/DX = 0.0 ! ! A32 A(1,19,17) 101.7842 -DE/DX = 0.0 ! ! A33 A(1,19,18) 103.2418 -DE/DX = 0.0 ! ! A34 A(17,19,18) 109.549 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.5543 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 19.2564 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 81.2086 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -96.9807 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -40.599 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) 141.2117 -DE/DX = 0.0 ! ! D7 D(2,1,19,17) 23.8235 -DE/DX = 0.0 ! ! D8 D(2,1,19,18) 137.417 -DE/DX = 0.0 ! ! D9 D(6,1,19,17) 148.5994 -DE/DX = 0.0 ! ! D10 D(6,1,19,18) -97.807 -DE/DX = 0.0 ! ! D11 D(15,1,19,17) -98.7031 -DE/DX = 0.0 ! ! D12 D(15,1,19,18) 14.8904 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 4.9089 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) -177.3342 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -176.8871 -DE/DX = 0.0 ! ! D16 D(7,2,3,8) 0.8698 -DE/DX = 0.0 ! ! D17 D(1,2,7,5) -2.288 -DE/DX = 0.0 ! ! D18 D(1,2,7,11) 177.219 -DE/DX = 0.0 ! ! D19 D(3,2,7,5) 179.5003 -DE/DX = 0.0 ! ! D20 D(3,2,7,11) -0.9927 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 161.8632 -DE/DX = 0.0 ! ! D22 D(2,3,4,16) -73.8645 -DE/DX = 0.0 ! ! D23 D(2,3,4,17) 48.088 -DE/DX = 0.0 ! ! D24 D(8,3,4,9) -15.8781 -DE/DX = 0.0 ! ! D25 D(8,3,4,16) 108.3941 -DE/DX = 0.0 ! ! D26 D(8,3,4,17) -129.6534 -DE/DX = 0.0 ! ! D27 D(2,3,8,10) 0.0034 -DE/DX = 0.0 ! ! D28 D(2,3,8,12) -179.8627 -DE/DX = 0.0 ! ! D29 D(4,3,8,10) 177.7262 -DE/DX = 0.0 ! ! D30 D(4,3,8,12) -2.1399 -DE/DX = 0.0 ! ! D31 D(3,4,17,19) -63.2441 -DE/DX = 0.0 ! ! D32 D(9,4,17,19) 176.2818 -DE/DX = 0.0 ! ! D33 D(16,4,17,19) 60.419 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) 0.2414 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) -179.6794 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.7495 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.1713 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.7626 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.5761 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.1036 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.5577 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.6416 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.4376 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.6971 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.2237 -DE/DX = 0.0 ! ! D46 D(4,17,19,1) 26.7046 -DE/DX = 0.0 ! ! D47 D(4,17,19,18) -82.1026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761703 -1.199387 -0.198962 2 6 0 0.623897 -0.686079 -0.065512 3 6 0 0.888911 0.693660 -0.166075 4 6 0 -0.259474 1.653021 -0.299195 5 1 0 1.498370 -2.647063 0.212518 6 1 0 -0.871111 -2.225683 0.198153 7 6 0 1.691800 -1.579587 0.125239 8 6 0 2.207367 1.161504 -0.094235 9 1 0 0.012202 2.699623 -0.053751 10 6 0 3.263259 0.264351 0.076987 11 6 0 3.002704 -1.105736 0.193270 12 1 0 2.410364 2.229245 -0.169957 13 1 0 4.287111 0.630510 0.125495 14 1 0 3.825658 -1.804904 0.336053 15 1 0 -1.033033 -1.281505 -1.275192 16 1 0 -0.720770 1.627032 -1.305168 17 8 0 -1.244336 1.339181 0.693009 18 8 0 -3.117538 -0.100468 -0.321802 19 16 0 -2.017933 -0.150255 0.644857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483638 0.000000 3 C 2.511819 1.408554 0.000000 4 C 2.898018 2.511242 1.502292 0.000000 5 H 2.715329 2.165055 3.416900 4.673605 0.000000 6 H 1.105873 2.162164 3.428251 3.958004 2.406701 7 C 2.503864 1.405405 2.428405 3.799654 1.088364 8 C 3.794753 2.433468 1.400845 2.523669 3.886124 9 H 3.977724 3.440535 2.192058 1.108795 5.555775 10 C 4.291736 2.808888 2.425060 3.805203 3.407276 11 C 3.785945 2.429363 2.799121 4.300589 2.153853 12 H 4.671013 3.420743 2.161679 2.734369 4.975581 13 H 5.379992 3.897310 3.411271 4.679458 4.304316 14 H 4.657979 3.415303 3.888372 5.389721 2.478056 15 H 1.112940 2.136182 2.970738 3.187853 3.238214 16 H 3.035459 2.948789 2.181694 1.107001 5.049341 17 O 2.733656 2.857853 2.388611 1.432800 4.862452 18 O 2.602436 3.795650 4.087361 3.353172 5.298797 19 S 1.841418 2.787651 3.133616 2.689836 4.334207 6 7 8 9 10 6 H 0.000000 7 C 2.644102 0.000000 8 C 4.586454 2.797778 0.000000 9 H 5.010223 4.600514 2.680709 0.000000 10 C 4.827833 2.423204 1.396105 4.064113 0.000000 11 C 4.032462 1.395576 2.419834 4.846120 1.399481 12 H 5.545266 3.887246 1.089501 2.446618 2.156206 13 H 5.896641 3.408837 2.157677 4.752705 1.088439 14 H 4.717596 2.156051 3.406404 5.914825 2.159912 15 H 1.757395 3.078113 4.226482 4.293462 4.761951 16 H 4.138356 4.260161 3.202665 1.803813 4.431675 17 O 3.618347 4.178812 3.544796 1.996832 4.674736 18 O 3.135813 5.051473 5.477133 4.208044 6.403647 19 S 2.412912 4.009379 4.485547 3.568095 5.327792 11 12 13 14 15 11 C 0.000000 12 H 3.406597 0.000000 13 H 2.160751 2.483028 0.000000 14 H 1.089255 4.305051 2.487672 0.000000 15 H 4.298191 5.040227 5.824230 5.145574 0.000000 16 H 4.855677 3.384577 5.302710 5.928052 2.925405 17 O 4.925922 3.859242 5.605461 5.976414 3.284275 18 O 6.223602 6.000693 7.454075 7.179543 2.578559 19 S 5.130660 5.092716 6.374395 6.081182 2.436462 16 17 18 19 16 H 0.000000 17 O 2.085591 0.000000 18 O 3.113802 2.571249 0.000000 19 S 2.940064 1.679045 1.464936 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 0.737660 -1.266446 0.353706 2 6 0 -0.605275 -0.665157 0.163546 3 6 0 -0.779342 0.731308 0.223627 4 6 0 0.426644 1.614778 0.371817 5 1 0 -1.601379 -2.569655 -0.097464 6 1 0 0.789603 -2.307433 -0.015890 7 6 0 -1.724770 -1.489776 -0.041135 8 6 0 -2.060294 1.284310 0.098255 9 1 0 0.234074 2.670692 0.093628 10 6 0 -3.168660 0.455744 -0.086438 11 6 0 -2.997901 -0.931192 -0.162594 12 1 0 -2.192850 2.364803 0.142720 13 1 0 -4.163419 0.888209 -0.176587 14 1 0 -3.861461 -1.577138 -0.315871 15 1 0 0.969490 -1.339400 1.439785 16 1 0 0.853879 1.583338 1.392569 17 8 0 1.418158 1.210903 -0.580391 18 8 0 3.157511 -0.324773 0.527611 19 16 0 2.087396 -0.325242 -0.472835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255283 0.6885995 0.5673471 ********************************************************************** 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 -- -1.16078 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53560 -0.52806 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39931 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20771 Alpha virt. eigenvalues -- 0.20975 0.21368 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22963 0.23365 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.611946 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.904317 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100428 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.020732 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846411 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811365 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.207560 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125112 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845408 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166724 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851097 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790845 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861586 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558801 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703620 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.779613 Mulliken charges: 1 1 C -0.611946 2 C 0.095683 3 C -0.100428 4 C -0.020732 5 H 0.153589 6 H 0.188635 7 C -0.207560 8 C -0.125112 9 H 0.154592 10 C -0.166724 11 C -0.111171 12 H 0.148903 13 H 0.150860 14 H 0.145876 15 H 0.209155 16 H 0.138414 17 O -0.558801 18 O -0.703620 19 S 1.220387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.214156 2 C 0.095683 3 C -0.100428 4 C 0.272275 7 C -0.053970 8 C 0.023791 10 C -0.015864 11 C 0.034705 17 O -0.558801 18 O -0.703620 19 S 1.220387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9222 Z= -0.8324 Tot= 4.1605 N-N= 3.411038770144D+02 E-N=-6.104250837343D+02 KE=-3.436865043469D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8O2S1|ZZY15|19-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-0.7617029131,-1.1993867893,-0.1989619375| C,0.6238969437,-0.6860786267,-0.0655123538|C,0.8889106303,0.6936604733 ,-0.1660749072|C,-0.2594744907,1.6530207216,-0.2991946071|H,1.49836961 68,-2.647062836,0.2125184082|H,-0.8711114546,-2.2256830512,0.198152557 |C,1.6918003769,-1.5795874662,0.1252391936|C,2.2073673571,1.1615041663 ,-0.0942349452|H,0.0122016506,2.699622559,-0.0537509154|C,3.2632590363 ,0.2643505431,0.0769872598|C,3.0027040507,-1.1057361044,0.1932697618|H ,2.410363563,2.2292453847,-0.1699574353|H,4.2871112163,0.630509658,0.1 254951399|H,3.8256576916,-1.8049039154,0.3360531813|H,-1.0330325829,-1 .2815052162,-1.2751924899|H,-0.7207704196,1.6270320802,-1.3051677384|O ,-1.2443356842,1.3391810048,0.6930090213|O,-3.1175381973,-0.100468307, -0.3218019727|S,-2.0179333906,-0.1502552786,0.6448567796||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0789677|RMSD=9.046e-009|RMSF=1.553e-005|D ipole=1.544225,-0.460016,0.2881711|PG=C01 [X(C8H8O2S1)]||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 18:36:49 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Tutorial\Method 3\NP_OP_PM6_BS_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7617029131,-1.1993867893,-0.1989619375 C,0,0.6238969437,-0.6860786267,-0.0655123538 C,0,0.8889106303,0.6936604733,-0.1660749072 C,0,-0.2594744907,1.6530207216,-0.2991946071 H,0,1.4983696168,-2.647062836,0.2125184082 H,0,-0.8711114546,-2.2256830512,0.198152557 C,0,1.6918003769,-1.5795874662,0.1252391936 C,0,2.2073673571,1.1615041663,-0.0942349452 H,0,0.0122016506,2.699622559,-0.0537509154 C,0,3.2632590363,0.2643505431,0.0769872598 C,0,3.0027040507,-1.1057361044,0.1932697618 H,0,2.410363563,2.2292453847,-0.1699574353 H,0,4.2871112163,0.630509658,0.1254951399 H,0,3.8256576916,-1.8049039154,0.3360531813 H,0,-1.0330325829,-1.2815052162,-1.2751924899 H,0,-0.7207704196,1.6270320802,-1.3051677384 O,0,-1.2443356842,1.3391810048,0.6930090213 O,0,-3.1175381973,-0.100468307,-0.3218019727 S,0,-2.0179333906,-0.1502552786,0.6448567796 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4836 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1059 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.1129 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.8414 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4086 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4054 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1088 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.107 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.4328 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3956 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3961 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3995 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0884 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.679 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.4068 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 109.8887 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 113.5027 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 104.7532 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 107.2593 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 108.5933 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5436 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.1251 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.3069 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.2117 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.037 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.7127 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 113.3199 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 112.5862 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 108.917 calculate D2E/DX2 analytically ! ! A16 A(9,4,16) 108.991 calculate D2E/DX2 analytically ! ! A17 A(9,4,17) 102.8195 calculate D2E/DX2 analytically ! ! A18 A(16,4,17) 109.738 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.9605 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.2983 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.7394 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.2322 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.9405 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.8271 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.9005 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.0477 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.051 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 120.2146 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 119.8763 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 119.909 calculate D2E/DX2 analytically ! ! A31 A(4,17,19) 119.4156 calculate D2E/DX2 analytically ! ! A32 A(1,19,17) 101.7842 calculate D2E/DX2 analytically ! ! A33 A(1,19,18) 103.2418 calculate D2E/DX2 analytically ! ! A34 A(17,19,18) 109.549 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -162.5543 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 19.2564 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 81.2086 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -96.9807 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -40.599 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) 141.2117 calculate D2E/DX2 analytically ! ! D7 D(2,1,19,17) 23.8235 calculate D2E/DX2 analytically ! ! D8 D(2,1,19,18) 137.417 calculate D2E/DX2 analytically ! ! D9 D(6,1,19,17) 148.5994 calculate D2E/DX2 analytically ! ! D10 D(6,1,19,18) -97.807 calculate D2E/DX2 analytically ! ! D11 D(15,1,19,17) -98.7031 calculate D2E/DX2 analytically ! ! D12 D(15,1,19,18) 14.8904 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 4.9089 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) -177.3342 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -176.8871 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,8) 0.8698 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,5) -2.288 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,11) 177.219 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,5) 179.5003 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,11) -0.9927 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) 161.8632 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,16) -73.8645 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,17) 48.088 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,9) -15.8781 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,16) 108.3941 calculate D2E/DX2 analytically ! ! D26 D(8,3,4,17) -129.6534 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,10) 0.0034 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,12) -179.8627 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,10) 177.7262 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,12) -2.1399 calculate D2E/DX2 analytically ! ! D31 D(3,4,17,19) -63.2441 calculate D2E/DX2 analytically ! ! D32 D(9,4,17,19) 176.2818 calculate D2E/DX2 analytically ! ! D33 D(16,4,17,19) 60.419 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) 0.2414 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) -179.6794 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.7495 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.1713 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) -0.7626 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) 179.5761 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) 179.1036 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) -0.5577 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.6416 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.4376 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.6971 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.2237 calculate D2E/DX2 analytically ! ! D46 D(4,17,19,1) 26.7046 calculate D2E/DX2 analytically ! ! D47 D(4,17,19,18) -82.1026 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761703 -1.199387 -0.198962 2 6 0 0.623897 -0.686079 -0.065512 3 6 0 0.888911 0.693660 -0.166075 4 6 0 -0.259474 1.653021 -0.299195 5 1 0 1.498370 -2.647063 0.212518 6 1 0 -0.871111 -2.225683 0.198153 7 6 0 1.691800 -1.579587 0.125239 8 6 0 2.207367 1.161504 -0.094235 9 1 0 0.012202 2.699623 -0.053751 10 6 0 3.263259 0.264351 0.076987 11 6 0 3.002704 -1.105736 0.193270 12 1 0 2.410364 2.229245 -0.169957 13 1 0 4.287111 0.630510 0.125495 14 1 0 3.825658 -1.804904 0.336053 15 1 0 -1.033033 -1.281505 -1.275192 16 1 0 -0.720770 1.627032 -1.305168 17 8 0 -1.244336 1.339181 0.693009 18 8 0 -3.117538 -0.100468 -0.321802 19 16 0 -2.017933 -0.150255 0.644857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483638 0.000000 3 C 2.511819 1.408554 0.000000 4 C 2.898018 2.511242 1.502292 0.000000 5 H 2.715329 2.165055 3.416900 4.673605 0.000000 6 H 1.105873 2.162164 3.428251 3.958004 2.406701 7 C 2.503864 1.405405 2.428405 3.799654 1.088364 8 C 3.794753 2.433468 1.400845 2.523669 3.886124 9 H 3.977724 3.440535 2.192058 1.108795 5.555775 10 C 4.291736 2.808888 2.425060 3.805203 3.407276 11 C 3.785945 2.429363 2.799121 4.300589 2.153853 12 H 4.671013 3.420743 2.161679 2.734369 4.975581 13 H 5.379992 3.897310 3.411271 4.679458 4.304316 14 H 4.657979 3.415303 3.888372 5.389721 2.478056 15 H 1.112940 2.136182 2.970738 3.187853 3.238214 16 H 3.035459 2.948789 2.181694 1.107001 5.049341 17 O 2.733656 2.857853 2.388611 1.432800 4.862452 18 O 2.602436 3.795650 4.087361 3.353172 5.298797 19 S 1.841418 2.787651 3.133616 2.689836 4.334207 6 7 8 9 10 6 H 0.000000 7 C 2.644102 0.000000 8 C 4.586454 2.797778 0.000000 9 H 5.010223 4.600514 2.680709 0.000000 10 C 4.827833 2.423204 1.396105 4.064113 0.000000 11 C 4.032462 1.395576 2.419834 4.846120 1.399481 12 H 5.545266 3.887246 1.089501 2.446618 2.156206 13 H 5.896641 3.408837 2.157677 4.752705 1.088439 14 H 4.717596 2.156051 3.406404 5.914825 2.159912 15 H 1.757395 3.078113 4.226482 4.293462 4.761951 16 H 4.138356 4.260161 3.202665 1.803813 4.431675 17 O 3.618347 4.178812 3.544796 1.996832 4.674736 18 O 3.135813 5.051473 5.477133 4.208044 6.403647 19 S 2.412912 4.009379 4.485547 3.568095 5.327792 11 12 13 14 15 11 C 0.000000 12 H 3.406597 0.000000 13 H 2.160751 2.483028 0.000000 14 H 1.089255 4.305051 2.487672 0.000000 15 H 4.298191 5.040227 5.824230 5.145574 0.000000 16 H 4.855677 3.384577 5.302710 5.928052 2.925405 17 O 4.925922 3.859242 5.605461 5.976414 3.284275 18 O 6.223602 6.000693 7.454075 7.179543 2.578559 19 S 5.130660 5.092716 6.374395 6.081182 2.436462 16 17 18 19 16 H 0.000000 17 O 2.085591 0.000000 18 O 3.113802 2.571249 0.000000 19 S 2.940064 1.679045 1.464936 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 0.737660 -1.266446 0.353706 2 6 0 -0.605275 -0.665157 0.163546 3 6 0 -0.779342 0.731308 0.223627 4 6 0 0.426644 1.614778 0.371817 5 1 0 -1.601379 -2.569655 -0.097464 6 1 0 0.789603 -2.307433 -0.015890 7 6 0 -1.724770 -1.489776 -0.041135 8 6 0 -2.060294 1.284310 0.098255 9 1 0 0.234074 2.670692 0.093628 10 6 0 -3.168660 0.455744 -0.086438 11 6 0 -2.997901 -0.931192 -0.162594 12 1 0 -2.192850 2.364803 0.142720 13 1 0 -4.163419 0.888209 -0.176587 14 1 0 -3.861461 -1.577138 -0.315871 15 1 0 0.969490 -1.339400 1.439785 16 1 0 0.853879 1.583338 1.392569 17 8 0 1.418158 1.210903 -0.580391 18 8 0 3.157511 -0.324773 0.527611 19 16 0 2.087396 -0.325242 -0.472835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255283 0.6885995 0.5673471 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1038770144 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\Tutorial\Method 3\NP_OP_PM6_BS_1.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) = -0.789677482462E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16078 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62095 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53560 -0.52806 -0.51842 -0.49443 Alpha occ. eigenvalues -- -0.47520 -0.46837 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39931 -0.36565 -0.35815 -0.32691 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03007 0.04476 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20771 Alpha virt. eigenvalues -- 0.20975 0.21368 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22963 0.23365 0.26552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.611946 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.904317 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100428 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.020732 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846411 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811365 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.207560 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125112 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845407 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.166724 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851097 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790845 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861586 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.558801 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703620 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.779613 Mulliken charges: 1 1 C -0.611946 2 C 0.095683 3 C -0.100428 4 C -0.020732 5 H 0.153589 6 H 0.188635 7 C -0.207560 8 C -0.125112 9 H 0.154593 10 C -0.166724 11 C -0.111171 12 H 0.148903 13 H 0.150860 14 H 0.145876 15 H 0.209155 16 H 0.138414 17 O -0.558801 18 O -0.703620 19 S 1.220387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.214156 2 C 0.095683 3 C -0.100428 4 C 0.272275 7 C -0.053970 8 C 0.023790 10 C -0.015864 11 C 0.034705 17 O -0.558801 18 O -0.703620 19 S 1.220387 APT charges: 1 1 C -0.821038 2 C 0.210304 3 C -0.145983 4 C 0.101539 5 H 0.180914 6 H 0.214077 7 C -0.271595 8 C -0.105681 9 H 0.129597 10 C -0.263728 11 C -0.104389 12 H 0.173433 13 H 0.194147 14 H 0.181977 15 H 0.207798 16 H 0.108413 17 O -0.760354 18 O -0.817164 19 S 1.587708 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.399162 2 C 0.210304 3 C -0.145983 4 C 0.339549 7 C -0.090681 8 C 0.067753 10 C -0.069581 11 C 0.077588 17 O -0.760354 18 O -0.817164 19 S 1.587708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9222 Z= -0.8324 Tot= 4.1605 N-N= 3.411038770144D+02 E-N=-6.104250837444D+02 KE=-3.436865043592D+01 Exact polarizability: 142.002 -3.479 102.847 8.203 -0.292 38.578 Approx polarizability: 106.379 -5.820 95.485 10.283 -0.266 30.857 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 --- -2.5568 -1.2594 -0.8384 0.0534 0.3747 0.8080 Low frequencies --- 46.0266 115.6586 147.1042 Diagonal vibrational polarizability: 36.9381231 35.4851823 54.3306090 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 -- 46.0263 115.6586 147.1042 Red. masses -- 5.4292 4.9254 3.6105 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5144 3.4776 5.3349 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.25 0.01 0.01 0.18 0.01 -0.09 -0.09 2 6 0.00 0.02 0.13 0.02 0.00 0.06 0.00 -0.06 0.09 3 6 -0.02 0.02 0.06 0.02 0.00 0.14 0.04 -0.05 0.08 4 6 -0.02 0.01 0.14 0.06 -0.03 -0.01 0.07 -0.10 0.16 5 1 0.05 -0.01 0.12 0.05 0.03 -0.31 -0.10 -0.03 0.28 6 1 0.05 0.01 0.49 0.02 -0.05 0.36 -0.03 -0.03 -0.27 7 6 0.03 -0.01 0.05 0.04 0.02 -0.16 -0.04 -0.02 0.16 8 6 -0.01 0.00 -0.10 0.02 0.01 0.20 0.09 0.01 -0.10 9 1 -0.01 0.02 0.20 0.06 -0.03 0.00 0.09 -0.04 0.39 10 6 0.02 -0.02 -0.19 0.04 0.03 0.03 0.07 0.06 -0.17 11 6 0.04 -0.02 -0.11 0.06 0.05 -0.21 0.00 0.04 0.03 12 1 -0.03 0.00 -0.16 0.02 0.00 0.36 0.15 0.02 -0.19 13 1 0.02 -0.04 -0.32 0.04 0.04 0.06 0.11 0.11 -0.36 14 1 0.06 -0.04 -0.17 0.08 0.07 -0.42 -0.03 0.07 0.05 15 1 0.06 0.34 0.25 0.00 0.20 0.19 0.10 -0.26 -0.12 16 1 -0.05 -0.05 0.15 0.23 -0.03 -0.08 0.17 -0.32 0.11 17 8 -0.01 0.05 0.15 -0.13 -0.12 -0.19 -0.08 -0.01 -0.04 18 8 0.14 -0.12 -0.29 -0.03 0.20 0.00 -0.09 0.17 0.02 19 16 -0.09 -0.01 -0.04 -0.04 -0.08 0.01 -0.02 0.02 -0.05 4 5 6 A A A Frequencies -- 236.7187 270.7996 296.5302 Red. masses -- 3.8990 4.8822 5.1645 Frc consts -- 0.1287 0.2109 0.2676 IR Inten -- 13.4772 3.1902 19.9461 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 2 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 3 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 4 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 5 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 6 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 7 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 8 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 9 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 10 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 11 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 12 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 14 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 15 1 0.15 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 16 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.06 17 8 -0.04 0.02 -0.07 0.03 0.10 -0.04 0.21 0.13 0.16 18 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 19 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 7 8 9 A A A Frequencies -- 341.0993 351.4248 431.1192 Red. masses -- 3.8731 4.5305 3.4645 Frc consts -- 0.2655 0.3297 0.3794 IR Inten -- 7.5743 13.1318 39.4701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 2 6 0.06 0.17 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 3 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 4 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 5 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 6 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 7 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 8 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 9 1 0.13 0.10 -0.02 0.23 -0.01 0.12 -0.20 -0.08 -0.41 10 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 11 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 12 1 -0.16 0.05 -0.27 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 15 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 16 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 17 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 18 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 19 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 10 11 12 A A A Frequencies -- 445.6549 468.6579 558.3073 Red. masses -- 3.0357 3.5976 4.0342 Frc consts -- 0.3552 0.4656 0.7409 IR Inten -- 9.8582 0.2493 5.8704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 2 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 3 6 -0.02 0.02 0.05 0.05 0.03 0.22 0.08 0.04 0.07 4 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 5 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 6 1 -0.11 0.07 -0.21 -0.07 0.07 -0.03 -0.07 0.09 0.07 7 6 -0.04 0.03 -0.01 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 8 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 9 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 10 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 11 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 15 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.06 16 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 17 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 18 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 19 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 578.4914 643.5410 692.1953 Red. masses -- 5.4993 7.7016 4.5226 Frc consts -- 1.0843 1.8792 1.2767 IR Inten -- 5.6277 72.1639 23.7331 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 2 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 3 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 4 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 5 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 6 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 7 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 8 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 9 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 10 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 11 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 12 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 15 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 16 1 0.15 0.26 0.07 0.01 0.09 0.00 0.21 0.08 -0.10 17 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 18 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 19 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 16 17 18 A A A Frequencies -- 742.8851 798.4083 830.9843 Red. masses -- 4.7988 1.2223 5.2378 Frc consts -- 1.5604 0.4591 2.1310 IR Inten -- 26.7412 50.0545 8.1574 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 2 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 3 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 4 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 5 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 6 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 7 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 8 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 9 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 10 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 11 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 15 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 16 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 17 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 18 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 19 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 862.7660 881.2667 902.3252 Red. masses -- 1.7945 2.9463 1.4705 Frc consts -- 0.7870 1.3481 0.7054 IR Inten -- 82.7789 5.0311 11.7128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 2 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 3 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 4 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 5 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 6 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 7 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 8 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 9 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 10 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 11 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 15 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 16 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 17 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 18 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 19 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 949.1217 971.6072 984.8538 Red. masses -- 1.5610 1.7184 1.7035 Frc consts -- 0.8285 0.9557 0.9735 IR Inten -- 8.7879 6.7456 0.6954 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 0.01 0.02 3 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 0.01 0.00 -0.05 4 6 0.05 -0.06 0.07 0.08 -0.08 0.10 0.03 -0.02 0.03 5 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 -0.02 -0.02 0.28 6 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 -0.04 -0.01 0.02 7 6 0.00 0.02 -0.11 -0.02 0.00 0.08 0.01 0.01 -0.08 8 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 -0.02 0.00 0.10 9 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 -0.07 -0.06 -0.10 10 6 -0.01 0.00 0.09 -0.01 0.01 0.00 0.01 0.01 -0.15 11 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 -0.02 -0.02 0.14 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 0.04 0.03 -0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 -0.08 -0.06 0.57 14 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 0.07 0.03 -0.55 15 1 0.17 0.11 -0.05 0.01 0.00 0.00 0.07 0.03 -0.02 16 1 0.13 0.33 0.02 0.13 0.46 0.05 0.03 0.14 0.02 17 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.01 0.01 -0.01 18 8 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 19 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1723 1068.0564 1084.6300 Red. masses -- 1.8422 6.4816 2.4176 Frc consts -- 1.1925 4.3563 1.6757 IR Inten -- 78.7547 151.1925 78.8802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 2 6 0.05 0.08 -0.06 -0.08 -0.10 -0.02 -0.02 0.00 -0.06 3 6 0.04 -0.06 0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 4 6 -0.06 0.04 0.02 0.03 -0.07 -0.01 0.16 -0.10 -0.14 5 1 0.09 -0.02 -0.08 -0.21 0.00 -0.05 -0.11 -0.05 -0.07 6 1 -0.60 -0.03 0.04 0.20 0.03 -0.10 -0.52 -0.04 0.06 7 6 -0.08 -0.04 0.01 0.11 0.03 0.02 0.03 -0.05 0.01 8 6 -0.06 -0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 9 1 -0.10 0.04 0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 10 6 0.02 0.07 0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 11 6 0.03 -0.06 -0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 12 1 0.15 0.01 -0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 13 1 -0.03 -0.05 0.00 0.11 0.21 0.03 0.03 0.11 0.02 14 1 -0.13 0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 15 1 0.65 -0.06 -0.12 -0.09 -0.11 0.03 0.59 -0.06 -0.11 16 1 0.09 -0.09 -0.04 -0.30 0.03 0.12 -0.21 -0.01 0.04 17 8 0.04 -0.03 -0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 18 8 0.08 0.00 0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 19 16 -0.05 0.01 -0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 28 29 30 A A A Frequencies -- 1104.0202 1131.3771 1150.4832 Red. masses -- 2.5060 1.3010 1.4231 Frc consts -- 1.7996 0.9811 1.1098 IR Inten -- 7.1207 20.5849 8.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 0.02 0.11 0.05 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 3 6 0.07 -0.07 0.02 0.01 0.02 -0.02 -0.03 -0.01 -0.01 4 6 0.12 -0.04 -0.12 0.03 -0.01 -0.09 -0.01 0.02 0.00 5 1 0.43 0.02 0.11 -0.13 0.00 -0.02 0.40 0.00 0.04 6 1 0.33 -0.01 0.03 0.00 0.01 -0.01 -0.03 0.01 -0.03 7 6 -0.08 -0.03 -0.03 0.01 0.01 0.00 0.06 -0.04 0.01 8 6 -0.09 0.00 -0.02 0.01 0.00 0.00 0.05 0.08 0.01 9 1 0.21 0.02 -0.04 -0.48 0.01 0.34 -0.07 0.02 0.08 10 6 -0.02 0.12 0.01 0.01 -0.02 0.00 -0.09 0.03 -0.01 11 6 0.02 -0.11 -0.01 0.01 0.03 0.00 -0.08 -0.06 -0.01 12 1 0.39 0.06 0.07 -0.18 -0.02 -0.03 0.46 0.13 0.06 13 1 -0.12 -0.14 -0.02 -0.01 -0.05 -0.01 0.08 0.41 0.04 14 1 -0.15 0.12 0.00 0.03 -0.01 0.00 0.27 -0.51 0.00 15 1 -0.50 -0.01 0.11 -0.04 -0.03 0.01 0.12 0.02 -0.03 16 1 -0.09 -0.10 -0.01 0.68 -0.01 -0.34 0.15 0.03 -0.07 17 8 -0.10 0.04 0.09 -0.04 -0.01 0.09 0.01 -0.01 0.00 18 8 0.05 0.00 0.05 0.02 0.00 0.02 0.00 0.00 0.00 19 16 -0.02 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8347 1199.9479 1236.7840 Red. masses -- 1.4212 1.1321 1.2294 Frc consts -- 1.1206 0.9604 1.1079 IR Inten -- 9.1072 54.9184 25.8331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.06 0.06 -0.04 0.03 -0.02 0.01 2 6 0.02 -0.07 -0.01 0.02 0.00 0.02 0.06 0.02 0.02 3 6 0.00 -0.09 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 4 6 0.04 0.05 -0.01 0.00 0.01 0.01 0.03 0.01 -0.01 5 1 -0.40 0.04 -0.05 -0.20 -0.03 0.00 -0.37 -0.05 -0.04 6 1 -0.14 0.05 -0.10 -0.35 -0.19 0.56 -0.26 0.07 -0.26 7 6 -0.03 0.09 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.01 8 6 -0.01 0.07 0.00 0.00 0.01 0.00 -0.07 0.00 -0.01 9 1 0.15 0.07 0.03 -0.01 -0.01 -0.03 0.03 0.01 0.02 10 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 11 6 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 0.00 12 1 0.32 0.10 0.05 0.05 0.01 0.01 -0.30 -0.02 -0.04 13 1 -0.23 -0.59 -0.07 0.03 0.08 0.01 0.22 0.50 0.06 14 1 0.29 -0.37 0.01 0.04 -0.08 0.00 0.20 -0.28 0.01 15 1 0.02 0.08 -0.01 -0.37 -0.57 0.02 -0.26 0.33 0.09 16 1 -0.03 0.00 0.02 0.00 -0.02 0.01 -0.06 0.00 0.03 17 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9119 1265.1533 1268.5698 Red. masses -- 1.2916 1.2157 1.1292 Frc consts -- 1.1813 1.1465 1.0707 IR Inten -- 29.8668 18.2879 26.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 2 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 3 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 4 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 5 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 6 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 7 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 8 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 9 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.45 0.17 0.48 10 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 11 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 12 1 -0.28 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 15 1 0.31 -0.27 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 16 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 17 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8416 1294.1131 1354.0765 Red. masses -- 1.8499 1.5684 4.1448 Frc consts -- 1.7658 1.5476 4.4776 IR Inten -- 24.5527 39.5119 5.3294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.03 2 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 0.04 3 6 -0.05 -0.16 -0.01 -0.09 -0.03 0.00 0.20 0.03 0.02 4 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 5 1 0.65 0.12 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 6 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.16 0.05 0.03 7 6 0.00 0.06 0.00 0.05 0.03 0.01 0.14 -0.09 0.01 8 6 -0.02 0.04 0.00 -0.06 -0.01 -0.01 0.08 0.15 0.02 9 1 0.03 0.03 -0.08 -0.40 -0.02 0.16 0.07 -0.03 -0.07 10 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 -0.01 11 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 -0.02 12 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 0.17 0.33 0.04 -0.23 -0.09 -0.03 14 1 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 15 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 16 1 -0.01 -0.14 0.03 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 17 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1490.1693 1532.3150 1638.8316 Red. masses -- 4.9338 5.0428 10.4082 Frc consts -- 6.4551 6.9761 16.4701 IR Inten -- 14.7088 38.8793 4.0200 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 -0.09 0.06 -0.01 0.01 0.03 0.01 2 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 -0.13 -0.47 -0.05 3 6 0.26 -0.04 0.03 0.16 0.23 0.03 -0.04 0.38 0.02 4 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 -0.03 0.00 5 1 -0.04 0.15 0.00 0.49 0.01 0.06 -0.02 0.08 0.00 6 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 -0.23 -0.01 -0.04 7 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 0.13 0.19 0.03 8 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 -0.15 -0.21 -0.03 9 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 -0.17 -0.03 -0.02 10 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 0.16 0.45 0.05 11 6 0.24 -0.13 0.02 0.01 0.19 0.01 0.06 -0.33 -0.01 12 1 0.04 0.16 0.01 0.46 0.10 0.06 0.09 -0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 -0.06 -0.12 -0.02 14 1 -0.23 0.47 0.00 0.20 -0.13 0.02 -0.11 0.02 -0.01 15 1 0.01 -0.04 0.00 -0.08 0.01 0.02 -0.03 -0.04 0.01 16 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 -0.04 0.00 0.02 17 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.8952 2652.9930 2655.3596 Red. masses -- 10.9571 1.0843 1.0856 Frc consts -- 17.5734 4.4963 4.5101 IR Inten -- 16.7708 67.2927 88.2190 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 2 6 -0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 -0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 5 1 -0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 7 6 0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.12 0.02 -0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 10 6 0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.13 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 -0.02 -0.03 0.16 -0.08 0.72 0.07 -0.03 0.32 16 1 -0.02 -0.07 0.02 -0.13 -0.01 -0.31 0.28 0.01 0.68 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2719.9543 2734.3270 2747.4294 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5587 4.6266 4.7569 IR Inten -- 60.4508 89.8020 14.1289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 6 1 0.00 0.06 0.02 -0.04 0.75 0.27 0.00 0.05 0.02 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 9 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 15 1 -0.01 0.00 -0.04 -0.12 0.02 -0.57 -0.01 0.00 -0.03 16 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.1002 2757.7903 2766.7620 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.5686 213.2365 135.9246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 6 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 7 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 8 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 9 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 10 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 11 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 15 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 16 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.061092620.886473181.01777 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00616 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42553 0.68860 0.56735 Zero-point vibrational energy 356047.2 (Joules/Mol) 85.09733 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.22 166.41 211.65 340.59 389.62 (Kelvin) 426.64 490.77 505.62 620.28 641.20 674.29 803.28 832.32 925.91 995.91 1068.84 1148.73 1195.60 1241.33 1267.94 1298.24 1365.57 1397.92 1416.98 1508.08 1536.69 1560.54 1588.44 1627.80 1655.29 1664.43 1726.46 1779.45 1792.59 1820.27 1825.19 1831.33 1861.94 1948.21 2144.02 2204.66 2357.91 2373.83 3817.06 3820.47 3913.40 3934.08 3952.93 3959.65 3967.84 3980.75 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100420 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021452 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.814 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.342 Vibration 1 0.595 1.979 4.981 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.645802D-46 -46.189901 -106.356177 Total V=0 0.153744D+17 16.186798 37.271481 Vib (Bot) 0.846111D-60 -60.072573 -138.322210 Vib (Bot) 1 0.449307D+01 0.652543 1.502536 Vib (Bot) 2 0.176865D+01 0.247642 0.570216 Vib (Bot) 3 0.137955D+01 0.139736 0.321754 Vib (Bot) 4 0.829560D+00 -0.081152 -0.186860 Vib (Bot) 5 0.713379D+00 -0.146680 -0.337743 Vib (Bot) 6 0.642587D+00 -0.192068 -0.442253 Vib (Bot) 7 0.543994D+00 -0.264406 -0.608817 Vib (Bot) 8 0.524518D+00 -0.280239 -0.645275 Vib (Bot) 9 0.403801D+00 -0.393832 -0.906832 Vib (Bot) 10 0.386152D+00 -0.413242 -0.951524 Vib (Bot) 11 0.360316D+00 -0.443317 -1.020775 Vib (Bot) 12 0.278840D+00 -0.554644 -1.277116 Vib (Bot) 13 0.263811D+00 -0.578707 -1.332523 Vib (V=0) 0.201431D+03 2.304126 5.305447 Vib (V=0) 1 0.502081D+01 0.700773 1.613590 Vib (V=0) 2 0.233797D+01 0.368838 0.849281 Vib (V=0) 3 0.196736D+01 0.293884 0.676692 Vib (V=0) 4 0.146859D+01 0.166901 0.384304 Vib (V=0) 5 0.137115D+01 0.137086 0.315653 Vib (V=0) 6 0.131420D+01 0.118661 0.273227 Vib (V=0) 7 0.123887D+01 0.093026 0.214200 Vib (V=0) 8 0.122465D+01 0.088012 0.202656 Vib (V=0) 9 0.114269D+01 0.057930 0.133389 Vib (V=0) 10 0.113175D+01 0.053752 0.123769 Vib (V=0) 11 0.111630D+01 0.047781 0.110021 Vib (V=0) 12 0.107250D+01 0.030396 0.069989 Vib (V=0) 13 0.106533D+01 0.027484 0.063283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891575D+06 5.950158 13.700745 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048292 0.000021177 -0.000006290 2 6 -0.000039154 -0.000001137 -0.000010819 3 6 0.000013748 0.000016583 -0.000010207 4 6 0.000014266 0.000005823 0.000031879 5 1 -0.000000914 -0.000003508 -0.000006837 6 1 -0.000009690 -0.000000071 0.000008950 7 6 0.000019322 -0.000013661 0.000008893 8 6 -0.000018066 0.000005479 0.000011809 9 1 0.000001737 -0.000010475 -0.000010810 10 6 0.000005598 0.000018191 -0.000008879 11 6 -0.000002948 -0.000016796 0.000009429 12 1 -0.000002950 -0.000000968 -0.000000026 13 1 -0.000000118 0.000001881 0.000004014 14 1 0.000003636 -0.000004405 -0.000007913 15 1 -0.000018381 0.000000365 0.000006750 16 1 0.000002386 -0.000010294 -0.000012800 17 8 0.000020511 0.000032445 -0.000003715 18 8 -0.000024765 -0.000003197 -0.000018808 19 16 -0.000012509 -0.000037433 0.000015380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048292 RMS 0.000015534 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038080 RMS 0.000009038 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04168 0.04468 Eigenvalues --- 0.06088 0.07069 0.08309 0.08368 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14527 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19374 0.21238 0.24581 0.25088 Eigenvalues --- 0.25231 0.25793 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33876 0.38437 0.40291 Eigenvalues --- 0.48166 0.49195 0.52694 0.53123 0.53610 Eigenvalues --- 0.68714 Angle between quadratic step and forces= 67.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060332 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80367 -0.00001 0.00000 -0.00008 -0.00008 2.80359 R2 2.08980 0.00000 0.00000 0.00005 0.00005 2.08984 R3 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 R4 3.47978 0.00000 0.00000 0.00007 0.00007 3.47985 R5 2.66178 0.00001 0.00000 0.00000 0.00000 2.66178 R6 2.65583 0.00003 0.00000 0.00007 0.00007 2.65590 R7 2.83892 -0.00002 0.00000 -0.00004 -0.00004 2.83888 R8 2.64721 -0.00002 0.00000 -0.00003 -0.00003 2.64719 R9 2.09532 -0.00001 0.00000 -0.00007 -0.00007 2.09525 R10 2.09193 0.00001 0.00000 0.00008 0.00008 2.09201 R11 2.70760 0.00000 0.00000 -0.00005 -0.00005 2.70755 R12 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R13 2.63726 0.00000 0.00000 -0.00001 -0.00001 2.63724 R14 2.63826 0.00000 0.00000 -0.00001 -0.00001 2.63825 R15 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R16 2.64464 0.00002 0.00000 0.00005 0.00005 2.64469 R17 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R18 2.05839 0.00000 0.00000 0.00001 0.00001 2.05841 R19 3.17294 0.00004 0.00000 0.00020 0.00020 3.17314 R20 2.76833 0.00003 0.00000 0.00005 0.00005 2.76838 A1 1.96187 0.00000 0.00000 -0.00002 -0.00002 1.96184 A2 1.91792 0.00001 0.00000 0.00024 0.00024 1.91816 A3 1.98100 0.00002 0.00000 0.00018 0.00018 1.98117 A4 1.82829 0.00000 0.00000 0.00001 0.00001 1.82830 A5 1.87203 -0.00001 0.00000 -0.00023 -0.00023 1.87180 A6 1.89531 -0.00002 0.00000 -0.00020 -0.00020 1.89511 A7 2.10388 0.00000 0.00000 0.00002 0.00002 2.10391 A8 2.09658 0.00001 0.00000 0.00002 0.00002 2.09660 A9 2.08230 -0.00001 0.00000 -0.00004 -0.00004 2.08226 A10 2.08064 0.00000 0.00000 -0.00006 -0.00006 2.08057 A11 2.09504 0.00001 0.00000 0.00006 0.00006 2.09510 A12 2.10683 -0.00001 0.00000 0.00001 0.00001 2.10684 A13 1.97781 0.00000 0.00000 0.00007 0.00007 1.97787 A14 1.96500 -0.00002 0.00000 -0.00024 -0.00024 1.96476 A15 1.90096 0.00001 0.00000 0.00009 0.00009 1.90105 A16 1.90225 0.00000 0.00000 -0.00002 -0.00002 1.90223 A17 1.79454 0.00000 0.00000 0.00012 0.00012 1.79466 A18 1.91529 0.00000 0.00000 0.00001 0.00001 1.91530 A19 2.09371 0.00000 0.00000 -0.00003 -0.00003 2.09368 A20 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A21 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A22 2.09845 0.00000 0.00000 -0.00002 -0.00002 2.09843 A23 2.09336 0.00000 0.00000 -0.00001 -0.00001 2.09334 A24 2.09138 0.00000 0.00000 0.00003 0.00003 2.09141 A25 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A26 2.09523 0.00000 0.00000 0.00000 0.00000 2.09523 A27 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 A28 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A29 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A30 2.09281 0.00000 0.00000 -0.00001 -0.00001 2.09280 A31 2.08419 0.00000 0.00000 -0.00006 -0.00006 2.08414 A32 1.77647 -0.00002 0.00000 -0.00001 -0.00001 1.77646 A33 1.80191 0.00000 0.00000 -0.00003 -0.00003 1.80188 A34 1.91199 0.00001 0.00000 0.00006 0.00006 1.91205 D1 -2.83711 0.00001 0.00000 0.00079 0.00079 -2.83632 D2 0.33609 0.00001 0.00000 0.00060 0.00060 0.33669 D3 1.41736 0.00000 0.00000 0.00064 0.00064 1.41800 D4 -1.69263 0.00000 0.00000 0.00045 0.00045 -1.69218 D5 -0.70859 0.00000 0.00000 0.00060 0.00060 -0.70799 D6 2.46461 0.00000 0.00000 0.00041 0.00041 2.46502 D7 0.41580 0.00000 0.00000 0.00008 0.00008 0.41588 D8 2.39838 0.00000 0.00000 0.00012 0.00012 2.39850 D9 2.59355 0.00000 0.00000 0.00000 0.00000 2.59355 D10 -1.70705 0.00001 0.00000 0.00004 0.00004 -1.70701 D11 -1.72269 -0.00001 0.00000 -0.00020 -0.00020 -1.72290 D12 0.25989 -0.00001 0.00000 -0.00016 -0.00016 0.25973 D13 0.08568 -0.00001 0.00000 -0.00097 -0.00097 0.08471 D14 -3.09507 -0.00001 0.00000 -0.00081 -0.00081 -3.09587 D15 -3.08726 -0.00001 0.00000 -0.00079 -0.00079 -3.08805 D16 0.01518 -0.00001 0.00000 -0.00062 -0.00062 0.01456 D17 -0.03993 0.00001 0.00000 0.00064 0.00064 -0.03930 D18 3.09305 0.00000 0.00000 0.00051 0.00051 3.09356 D19 3.13287 0.00001 0.00000 0.00045 0.00045 3.13333 D20 -0.01733 0.00000 0.00000 0.00033 0.00033 -0.01700 D21 2.82505 0.00001 0.00000 0.00092 0.00092 2.82597 D22 -1.28918 0.00000 0.00000 0.00076 0.00076 -1.28842 D23 0.83929 0.00000 0.00000 0.00068 0.00068 0.83997 D24 -0.27713 0.00001 0.00000 0.00075 0.00075 -0.27637 D25 1.89183 0.00000 0.00000 0.00059 0.00059 1.89243 D26 -2.26288 0.00000 0.00000 0.00051 0.00051 -2.26237 D27 0.00006 0.00001 0.00000 0.00045 0.00045 0.00051 D28 -3.13920 0.00000 0.00000 0.00033 0.00033 -3.13886 D29 3.10191 0.00001 0.00000 0.00062 0.00062 3.10252 D30 -0.03735 0.00000 0.00000 0.00050 0.00050 -0.03685 D31 -1.10382 0.00000 0.00000 0.00012 0.00012 -1.10369 D32 3.07670 0.00000 0.00000 -0.00006 -0.00006 3.07664 D33 1.05451 -0.00001 0.00000 -0.00011 -0.00011 1.05441 D34 0.00421 0.00000 0.00000 0.00015 0.00015 0.00436 D35 -3.13600 0.00000 0.00000 0.00026 0.00026 -3.13574 D36 3.13722 0.00000 0.00000 0.00002 0.00002 3.13724 D37 -0.00299 0.00000 0.00000 0.00013 0.00013 -0.00286 D38 -0.01331 0.00000 0.00000 0.00003 0.00003 -0.01328 D39 3.13419 0.00000 0.00000 0.00004 0.00004 3.13424 D40 3.12595 0.00000 0.00000 0.00014 0.00014 3.12609 D41 -0.00973 0.00000 0.00000 0.00016 0.00016 -0.00957 D42 0.01120 0.00000 0.00000 -0.00032 -0.00032 0.01087 D43 -3.13178 -0.00001 0.00000 -0.00043 -0.00043 -3.13221 D44 -3.13631 0.00000 0.00000 -0.00034 -0.00034 -3.13665 D45 0.00390 0.00000 0.00000 -0.00045 -0.00045 0.00345 D46 0.46608 -0.00001 0.00000 -0.00042 -0.00042 0.46567 D47 -1.43296 0.00000 0.00000 -0.00040 -0.00040 -1.43336 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002189 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-5.806862D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C8H8O2S1|ZZY15|19-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.7617029131,-1.1993867893,-0.1989619375|C,0 .6238969437,-0.6860786267,-0.0655123538|C,0.8889106303,0.6936604733,-0 .1660749072|C,-0.2594744907,1.6530207216,-0.2991946071|H,1.4983696168, -2.647062836,0.2125184082|H,-0.8711114546,-2.2256830512,0.198152557|C, 1.6918003769,-1.5795874662,0.1252391936|C,2.2073673571,1.1615041663,-0 .0942349452|H,0.0122016506,2.699622559,-0.0537509154|C,3.2632590363,0. 2643505431,0.0769872598|C,3.0027040507,-1.1057361044,0.1932697618|H,2. 410363563,2.2292453847,-0.1699574353|H,4.2871112163,0.630509658,0.1254 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WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 18:36:54 2018.