Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6004. 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-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=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 2.81793 -1.07077 0.065 C 1.5863 -1.39152 0.63642 C 0.53586 -0.45918 0.62358 C 0.72851 0.80044 0.02494 C 1.96895 1.10929 -0.55391 C 3.0107 0.18114 -0.53057 H -0.88964 -1.87898 1.42326 H 3.6287 -1.79784 0.07705 H 1.43681 -2.37053 1.08792 C -0.7885 -0.80209 1.20229 C -0.35727 1.83623 0.00155 H 2.12079 2.07788 -1.0292 H 3.97007 0.42784 -0.98149 H -0.28679 2.49401 -0.89059 S -2.08517 -0.29049 0.00734 O -1.7009 1.33594 -0.04331 O -1.80767 -0.97992 -1.24787 H -0.32937 2.45956 0.92116 H -0.96165 -0.27048 2.15658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,15) 1.836 estimate D2E/DX2 ! ! R15 R(10,19) 1.106 estimate D2E/DX2 ! ! R16 R(11,14) 1.1107 estimate D2E/DX2 ! ! R17 R(11,16) 1.4344 estimate D2E/DX2 ! ! R18 R(11,18) 1.1113 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(15,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0997 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9469 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9524 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.257 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.865 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8766 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6983 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.663 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6174 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5561 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6763 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7638 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4396 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9203 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6395 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.947 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0237 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6351 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.1667 estimate D2E/DX2 ! ! A21 A(3,10,19) 111.3935 estimate D2E/DX2 ! ! A22 A(7,10,15) 109.7173 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3686 estimate D2E/DX2 ! ! A24 A(15,10,19) 108.4849 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.0468 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.9413 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.8581 estimate D2E/DX2 ! ! A28 A(14,11,16) 103.9386 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3238 estimate D2E/DX2 ! ! A30 A(16,11,18) 104.1828 estimate D2E/DX2 ! ! A31 A(10,15,16) 97.3802 estimate D2E/DX2 ! ! A32 A(10,15,17) 107.0966 estimate D2E/DX2 ! ! A33 A(16,15,17) 112.9519 estimate D2E/DX2 ! ! A34 A(11,16,15) 123.6146 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2667 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9493 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3634 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6192 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5688 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0109 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.6265 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2733 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9594 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0715 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2091 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.2602 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4593 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -11.8216 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -133.257 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 107.6036 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 166.4937 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 45.0582 estimate D2E/DX2 ! ! D22 D(4,3,10,19) -74.0811 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4522 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2769 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.8494 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.4215 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -149.983 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -30.9042 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 87.5811 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 30.7309 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 149.8098 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -91.705 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9934 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2812 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2768 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -59.2816 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 57.5412 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 177.4966 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -65.6805 estimate D2E/DX2 ! ! D41 D(19,10,15,16) 61.6818 estimate D2E/DX2 ! ! D42 D(19,10,15,17) 178.5046 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 3.1571 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 126.5806 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -118.9387 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 37.4325 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -74.7018 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 2.817927 -1.070769 0.065000 2 6 0 1.586296 -1.391521 0.636416 3 6 0 0.535855 -0.459180 0.623582 4 6 0 0.728506 0.800442 0.024941 5 6 0 1.968948 1.109293 -0.553908 6 6 0 3.010703 0.181144 -0.530572 7 1 0 -0.889639 -1.878983 1.423263 8 1 0 3.628698 -1.797838 0.077045 9 1 0 1.436809 -2.370527 1.087922 10 6 0 -0.788495 -0.802090 1.202287 11 6 0 -0.357268 1.836227 0.001545 12 1 0 2.120789 2.077879 -1.029200 13 1 0 3.970071 0.427842 -0.981493 14 1 0 -0.286785 2.494014 -0.890589 15 16 0 -2.085174 -0.290487 0.007339 16 8 0 -1.700896 1.335936 -0.043313 17 8 0 -1.807671 -0.979916 -1.247874 18 1 0 -0.329371 2.459558 0.921155 19 1 0 -0.961645 -0.270479 2.156579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395103 0.000000 3 C 2.427737 1.404582 0.000000 4 C 2.805123 2.431955 1.407882 0.000000 5 C 2.420017 2.795955 2.429063 1.403265 0.000000 6 C 1.399698 2.421585 2.804810 2.429104 1.395442 7 H 4.030401 2.643294 2.165032 3.428267 4.583723 8 H 1.089093 2.156246 3.414145 3.894212 3.406506 9 H 2.154815 1.088419 2.163464 3.418577 3.884318 10 C 3.791028 2.511428 1.485392 2.501109 3.786964 11 C 4.305405 3.820845 2.540372 1.500768 2.499648 12 H 3.405475 3.885447 3.417656 2.163680 1.089549 13 H 2.160652 3.407359 3.893188 3.414599 2.156779 14 H 4.822869 4.575758 3.419182 2.176510 2.668171 15 S 4.965135 3.884290 2.697778 3.017819 4.325539 16 O 5.120910 4.325122 2.944528 2.488656 3.712119 17 O 4.809163 3.903714 3.043949 3.349914 4.371411 18 H 4.806422 4.310646 3.058790 2.162168 3.046522 19 H 4.393214 3.171693 2.151324 2.923587 4.223611 6 7 8 9 10 6 C 0.000000 7 H 4.824341 0.000000 8 H 2.160437 4.715321 0.000000 9 H 3.407006 2.401339 2.480771 0.000000 10 C 4.289925 1.103974 4.665756 2.724895 0.000000 11 C 3.790208 4.013413 5.394447 4.700607 2.930607 12 H 2.153644 5.543826 4.303342 4.973766 4.662369 13 H 1.088383 5.892459 2.488110 4.304737 5.378250 14 H 4.043811 4.984019 5.889594 5.527119 3.936514 15 S 5.145847 2.440792 5.909763 4.230673 1.836032 16 O 4.875462 3.625560 6.183817 4.986256 2.637262 17 O 5.007925 2.964132 5.654955 4.232776 2.659630 18 H 4.295902 4.403289 5.874032 5.145573 3.305779 19 H 4.817083 1.769243 5.265789 3.362263 1.106013 11 12 13 14 15 11 C 0.000000 12 H 2.694735 0.000000 13 H 4.655725 2.478859 0.000000 14 H 1.110655 2.447201 4.732669 0.000000 15 S 2.740183 4.936972 6.177360 3.434228 0.000000 16 O 1.434447 4.015934 5.819337 2.014629 1.671971 17 O 3.405199 4.983044 5.952734 3.809060 1.458725 18 H 1.111307 3.154813 5.121830 1.812572 3.388311 19 H 3.073704 5.016510 5.887017 4.169303 2.425273 16 17 18 19 16 O 0.000000 17 O 2.612573 0.000000 18 H 2.018367 4.326666 0.000000 19 H 2.822514 3.579017 3.062539 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823546 -0.914083 0.155645 2 6 0 -1.609099 -1.421620 -0.306781 3 6 0 -0.509673 -0.567374 -0.492192 4 6 0 -0.635835 0.804670 -0.202861 5 6 0 -1.859752 1.302817 0.269397 6 6 0 -2.950240 0.449769 0.443763 7 1 0 0.839535 -2.205521 -0.920533 8 1 0 -3.672522 -1.581157 0.298388 9 1 0 -1.511338 -2.484811 -0.518260 10 6 0 0.796179 -1.102941 -0.955126 11 6 0 0.504447 1.760024 -0.401252 12 1 0 -1.960514 2.361497 0.506382 13 1 0 -3.896414 0.843395 0.810356 14 1 0 0.466571 2.608709 0.314188 15 16 0 2.114431 -0.397449 0.110477 16 8 0 1.818783 1.214464 -0.220913 17 8 0 1.795451 -0.763176 1.486113 18 1 0 0.513694 2.154860 -1.440011 19 1 0 1.001324 -0.815674 -2.003295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722027 0.7881213 0.6593476 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5156027374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772097550254E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111308 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125221 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164436 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810780 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846207 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853557 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777245 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585867 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675165 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860735 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807112 Mulliken charges: 1 1 C -0.111162 2 C -0.194254 3 C 0.100501 4 C -0.111308 5 C -0.125221 6 C -0.164436 7 H 0.189220 8 H 0.145570 9 H 0.153793 10 C -0.609074 11 C -0.010972 12 H 0.147115 13 H 0.149908 14 H 0.146443 15 S 1.222755 16 O -0.585867 17 O -0.675165 18 H 0.139265 19 H 0.192888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034408 2 C -0.040461 3 C 0.100501 4 C -0.111308 5 C 0.021894 6 C -0.014528 10 C -0.226966 11 C 0.274736 15 S 1.222755 16 O -0.585867 17 O -0.675165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6188 Y= 0.1590 Z= -3.7734 Tot= 3.8271 N-N= 3.445156027374D+02 E-N=-6.173532287986D+02 KE=-3.445376031565D+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 0.000058024 0.000034727 0.000099195 2 6 0.000043333 0.000026714 0.000032729 3 6 0.000020052 -0.000043098 -0.000045208 4 6 -0.000026591 -0.000000566 -0.000070371 5 6 0.000027371 -0.000038170 -0.000017830 6 6 0.000034135 0.000033987 0.000064009 7 1 0.000002045 0.000006042 -0.000017922 8 1 -0.000002322 0.000013544 0.000014324 9 1 0.000003269 0.000005333 0.000004463 10 6 0.000014222 -0.000083069 -0.000066081 11 6 -0.000134171 0.000024832 -0.000184703 12 1 0.000001949 -0.000005735 -0.000002723 13 1 -0.000000976 0.000005023 0.000011028 14 1 -0.000058601 -0.000154083 0.000127804 15 16 -0.000073941 -0.000020021 0.000051901 16 8 0.000217345 0.000117968 0.000248748 17 8 -0.000108803 0.000198254 -0.000022277 18 1 -0.000021239 -0.000099408 -0.000211330 19 1 0.000004898 -0.000022273 -0.000015756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248748 RMS 0.000082152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262675 RMS 0.000093579 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01076 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04492 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09315 0.10238 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21048 0.21782 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39569 0.40418 Eigenvalues --- 0.41478 0.44352 0.45262 0.45801 0.46253 Eigenvalues --- 0.92147 RFO step: Lambda=-2.12936403D-05 EMin= 1.07639234D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00688366 RMS(Int)= 0.00002371 Iteration 2 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 0.00001 0.00000 -0.00002 -0.00002 2.63634 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64494 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65428 0.00003 0.00000 0.00012 0.00012 2.65439 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66051 -0.00002 0.00000 0.00021 0.00021 2.66073 R7 2.80698 0.00007 0.00000 0.00039 0.00039 2.80738 R8 2.65179 0.00003 0.00000 0.00012 0.00012 2.65190 R9 2.83604 0.00001 0.00000 0.00005 0.00005 2.83609 R10 2.63700 0.00000 0.00000 -0.00006 -0.00006 2.63694 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R14 3.46960 0.00010 0.00000 0.00050 0.00051 3.47010 R15 2.09006 -0.00003 0.00000 -0.00008 -0.00008 2.08999 R16 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09823 R17 2.71071 -0.00023 0.00000 -0.00075 -0.00075 2.70996 R18 2.10007 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75649 A1 2.09613 0.00000 0.00000 -0.00009 -0.00009 2.09604 A2 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09361 A4 2.09888 0.00001 0.00000 0.00031 0.00031 2.09919 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09224 0.00000 0.00000 -0.00014 -0.00014 2.09210 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10597 0.00008 0.00000 -0.00063 -0.00063 2.10534 A9 2.08772 -0.00007 0.00000 0.00100 0.00099 2.08871 A10 2.08665 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12365 -0.00007 0.00000 0.00072 0.00070 2.12436 A12 2.07282 0.00007 0.00000 -0.00060 -0.00060 2.07221 A13 2.10207 0.00001 0.00000 0.00028 0.00028 2.10235 A14 2.09300 0.00000 0.00000 -0.00011 -0.00011 2.09289 A15 2.08810 -0.00001 0.00000 -0.00016 -0.00016 2.08794 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A19 1.96585 -0.00005 0.00000 -0.00012 -0.00012 1.96573 A20 1.88786 0.00022 0.00000 0.00291 0.00290 1.89076 A21 1.94418 -0.00007 0.00000 -0.00113 -0.00112 1.94306 A22 1.91493 0.00005 0.00000 0.00036 0.00036 1.91528 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.89342 -0.00018 0.00000 -0.00164 -0.00163 1.89178 A25 1.95559 0.00004 0.00000 0.00049 0.00049 1.95607 A26 2.02356 0.00023 0.00000 0.00176 0.00175 2.02530 A27 1.93484 -0.00010 0.00000 -0.00091 -0.00090 1.93393 A28 1.81407 -0.00003 0.00000 0.00006 0.00007 1.81414 A29 1.90806 0.00001 0.00000 -0.00019 -0.00020 1.90786 A30 1.81833 -0.00017 0.00000 -0.00132 -0.00131 1.81702 A31 1.69961 -0.00009 0.00000 0.00057 0.00056 1.70017 A32 1.86919 0.00026 0.00000 0.00175 0.00175 1.87094 A33 1.97138 -0.00016 0.00000 -0.00119 -0.00118 1.97020 A34 2.15748 0.00002 0.00000 0.00045 0.00044 2.15793 D1 -0.00557 -0.00007 0.00000 -0.00246 -0.00246 -0.00803 D2 3.12879 0.00000 0.00000 0.00069 0.00069 3.12948 D3 -3.14071 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00634 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00083 0.00083 -0.00024 D6 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D7 3.13407 0.00000 0.00000 0.00045 0.00045 3.13452 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11762 0.00008 0.00000 0.00620 0.00619 3.12381 D11 -3.12891 -0.00002 0.00000 -0.00179 -0.00179 -3.13070 D12 -0.01674 0.00002 0.00000 0.00305 0.00304 -0.01370 D13 0.00125 0.00003 0.00000 0.00135 0.00135 0.00259 D14 -3.12779 0.00008 0.00000 0.00623 0.00623 -3.12156 D15 -3.11123 -0.00001 0.00000 -0.00341 -0.00341 -3.11464 D16 0.04292 0.00004 0.00000 0.00147 0.00147 0.04440 D17 -0.20633 -0.00006 0.00000 -0.00929 -0.00929 -0.21561 D18 -2.32577 -0.00024 0.00000 -0.01166 -0.01166 -2.33744 D19 1.87804 -0.00011 0.00000 -0.01082 -0.01082 1.86722 D20 2.90586 -0.00002 0.00000 -0.00448 -0.00448 2.90139 D21 0.78641 -0.00020 0.00000 -0.00685 -0.00685 0.77956 D22 -1.29296 -0.00007 0.00000 -0.00601 -0.00601 -1.29897 D23 -0.00789 -0.00008 0.00000 -0.00298 -0.00298 -0.01087 D24 3.12897 0.00000 0.00000 0.00065 0.00065 3.12963 D25 3.12151 -0.00013 0.00000 -0.00771 -0.00771 3.11380 D26 -0.02481 -0.00005 0.00000 -0.00408 -0.00408 -0.02889 D27 -2.61770 0.00001 0.00000 0.00503 0.00503 -2.61267 D28 -0.53938 0.00017 0.00000 0.00678 0.00679 -0.53259 D29 1.52858 0.00003 0.00000 0.00559 0.00559 1.53417 D30 0.53636 0.00006 0.00000 0.00987 0.00987 0.54623 D31 2.61467 0.00022 0.00000 0.01163 0.01163 2.62630 D32 -1.60055 0.00009 0.00000 0.01043 0.01043 -1.59012 D33 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D34 -3.14148 0.00006 0.00000 0.00240 0.00241 -3.13907 D35 -3.12905 -0.00002 0.00000 -0.00173 -0.00172 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D37 -1.03466 0.00014 0.00000 0.00479 0.00479 -1.02987 D38 1.00428 0.00001 0.00000 0.00426 0.00426 1.00854 D39 3.09790 0.00003 0.00000 0.00284 0.00284 3.10074 D40 -1.14634 -0.00010 0.00000 0.00231 0.00231 -1.14403 D41 1.07655 0.00007 0.00000 0.00418 0.00418 1.08073 D42 3.11549 -0.00006 0.00000 0.00365 0.00365 3.11914 D43 0.05510 -0.00021 0.00000 -0.00858 -0.00858 0.04652 D44 2.20925 -0.00004 0.00000 -0.00683 -0.00683 2.20242 D45 -2.07587 -0.00010 0.00000 -0.00753 -0.00753 -2.08340 D46 0.65332 0.00001 0.00000 0.00280 0.00279 0.65611 D47 -1.30379 -0.00019 0.00000 0.00090 0.00090 -1.30289 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.035999 0.001800 NO RMS Displacement 0.006883 0.001200 NO Predicted change in Energy=-1.067939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821084 -1.068868 0.069256 2 6 0 1.587647 -1.391993 0.635392 3 6 0 0.535311 -0.461761 0.618645 4 6 0 0.727651 0.797902 0.019723 5 6 0 1.969039 1.107815 -0.556677 6 6 0 3.013085 0.182453 -0.527671 7 1 0 -0.889872 -1.883466 1.415736 8 1 0 3.633714 -1.793737 0.086174 9 1 0 1.439086 -2.370377 1.088536 10 6 0 -0.788212 -0.805749 1.199135 11 6 0 -0.356689 1.835276 -0.001525 12 1 0 2.120902 2.076567 -1.031612 13 1 0 3.973738 0.431035 -0.974790 14 1 0 -0.290592 2.489736 -0.896038 15 16 0 -2.091294 -0.285687 0.014437 16 8 0 -1.701849 1.339359 -0.034857 17 8 0 -1.826721 -0.970865 -1.245822 18 1 0 -0.321638 2.461589 0.915354 19 1 0 -0.956733 -0.278688 2.156728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395094 0.000000 3 C 2.427996 1.404644 0.000000 4 C 2.805307 2.431930 1.407996 0.000000 5 C 2.419860 2.795627 2.429100 1.403327 0.000000 6 C 1.399640 2.421460 2.805070 2.429326 1.395410 7 H 4.030853 2.643593 2.165121 3.428552 4.583836 8 H 1.089077 2.156254 3.414351 3.894382 3.406377 9 H 2.154711 1.088414 2.163429 3.418551 3.883993 10 C 3.791158 2.511214 1.485601 2.502109 3.787748 11 C 4.305497 3.821174 2.540994 1.500796 2.499280 12 H 3.405279 3.885122 3.417683 2.163663 1.089543 13 H 2.160637 3.407279 3.893443 3.414781 2.156773 14 H 4.824726 4.576121 3.418730 2.176635 2.670357 15 S 4.974720 3.891543 2.700948 3.020041 4.330626 16 O 5.125166 4.327853 2.945502 2.489704 3.715014 17 O 4.831265 3.920998 3.051986 3.354841 4.382194 18 H 4.801741 4.309739 3.060780 2.161254 3.040852 19 H 4.387918 3.166668 2.150677 2.926258 4.224346 6 7 8 9 10 6 C 0.000000 7 H 4.824721 0.000000 8 H 2.160396 4.715785 0.000000 9 H 3.406838 2.401705 2.480653 0.000000 10 C 4.290485 1.103959 4.665644 2.724179 0.000000 11 C 3.789991 4.015215 5.394510 4.701123 2.933054 12 H 2.153512 5.544018 4.303173 4.973451 4.663359 13 H 1.088376 5.892897 2.488146 4.304613 5.378824 14 H 4.046422 4.982804 5.891779 5.527298 3.936699 15 S 5.154389 2.441301 5.920733 4.238302 1.836300 16 O 4.879744 3.626311 6.188633 4.988951 2.637984 17 O 5.026888 2.965538 5.680465 4.251277 2.661499 18 H 4.289191 4.410530 5.868573 5.145682 3.312661 19 H 4.814364 1.768856 5.258781 3.355018 1.105973 11 12 13 14 15 11 C 0.000000 12 H 2.694023 0.000000 13 H 4.655291 2.478710 0.000000 14 H 1.110334 2.450387 4.735923 0.000000 15 S 2.739999 4.941362 6.186831 3.431394 0.000000 16 O 1.434050 4.018759 5.824158 2.014112 1.671787 17 O 3.403483 4.991638 5.973618 3.802342 1.458671 18 H 1.110930 3.147209 5.113321 1.811877 3.389817 19 H 3.080089 5.018424 5.883847 4.174601 2.424188 16 17 18 19 16 O 0.000000 17 O 2.611353 0.000000 18 H 2.016751 4.326396 0.000000 19 H 2.824238 3.579571 3.074650 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829166 -0.912860 0.154397 2 6 0 -1.613116 -1.423009 -0.300857 3 6 0 -0.511691 -0.570728 -0.483901 4 6 0 -0.637255 0.802153 -0.197746 5 6 0 -1.862002 1.302282 0.270434 6 6 0 -2.954838 0.451438 0.440559 7 1 0 0.836764 -2.211490 -0.904988 8 1 0 -3.680044 -1.578274 0.293390 9 1 0 -1.516463 -2.486479 -0.511421 10 6 0 0.793225 -1.109183 -0.946793 11 6 0 0.501951 1.757851 -0.400823 12 1 0 -1.962557 2.361652 0.504375 13 1 0 -3.902140 0.847215 0.801864 14 1 0 0.468359 2.605423 0.315650 15 16 0 2.118374 -0.395863 0.105420 16 8 0 1.817938 1.213904 -0.231120 17 8 0 1.812217 -0.753450 1.486043 18 1 0 0.504464 2.153997 -1.438718 19 1 0 0.993743 -0.829529 -1.997869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9768336 0.7856287 0.6573802 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4162065335 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001476 -0.000729 -0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772259313141E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.000002602 -0.000041217 -0.000032946 2 6 0.000027508 0.000082840 0.000169491 3 6 -0.000059859 0.000052508 -0.000008882 4 6 -0.000050439 -0.000150497 0.000101631 5 6 0.000023393 0.000087469 0.000164076 6 6 0.000006486 0.000004450 -0.000017807 7 1 -0.000010461 -0.000004275 -0.000103427 8 1 0.000002048 0.000008081 0.000021098 9 1 -0.000019997 -0.000027935 -0.000050214 10 6 0.000011987 0.000057502 -0.000310132 11 6 -0.000099437 -0.000058873 -0.000287796 12 1 -0.000027888 -0.000022124 -0.000076507 13 1 -0.000002618 0.000002666 -0.000004016 14 1 0.000031715 -0.000086663 -0.000048048 15 16 0.000024518 -0.000133901 0.000082613 16 8 0.000088466 0.000007426 0.000295853 17 8 0.000010145 0.000130320 0.000042954 18 1 0.000040125 0.000079658 0.000000283 19 1 0.000006909 0.000012567 0.000061777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310132 RMS 0.000093385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178031 RMS 0.000056995 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1245D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00374 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05850 0.06597 0.07169 Eigenvalues --- 0.07738 0.09340 0.10253 0.12377 0.12479 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21106 0.21693 0.22000 0.22644 0.23618 Eigenvalues --- 0.24407 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33033 0.33246 0.34525 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37598 0.39525 0.40649 Eigenvalues --- 0.41477 0.44349 0.45287 0.45804 0.46259 Eigenvalues --- 0.92106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.43815438D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08389 -1.08389 Iteration 1 RMS(Cart)= 0.01383474 RMS(Int)= 0.00010886 Iteration 2 RMS(Cart)= 0.00012930 RMS(Int)= 0.00002389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63634 0.00000 -0.00002 -0.00004 -0.00006 2.63629 R2 2.64494 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65439 -0.00002 0.00013 -0.00004 0.00009 2.65448 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66064 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65190 -0.00002 0.00013 -0.00004 0.00008 2.65199 R9 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83604 R10 2.63694 0.00001 -0.00007 -0.00002 -0.00008 2.63686 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08606 R14 3.47010 -0.00018 0.00055 -0.00171 -0.00116 3.46895 R15 2.08999 0.00006 -0.00008 0.00038 0.00030 2.09028 R16 2.09823 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R17 2.70996 -0.00007 -0.00081 -0.00048 -0.00129 2.70867 R18 2.09935 0.00005 -0.00077 0.00040 -0.00038 2.09898 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00077 3.15844 R20 2.75649 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 A1 2.09604 -0.00002 -0.00010 -0.00020 -0.00030 2.09574 A2 2.09352 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09361 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09919 -0.00001 0.00033 0.00034 0.00066 2.09985 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09156 A6 2.09210 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10534 -0.00001 -0.00068 -0.00153 -0.00216 2.10317 A9 2.08871 -0.00002 0.00108 0.00168 0.00268 2.09139 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08623 A11 2.12436 0.00003 0.00076 0.00185 0.00252 2.12688 A12 2.07221 -0.00005 -0.00065 -0.00175 -0.00235 2.06986 A13 2.10235 -0.00001 0.00030 0.00028 0.00057 2.10292 A14 2.09289 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08794 0.00001 -0.00017 -0.00009 -0.00026 2.08768 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09307 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09493 A19 1.96573 -0.00005 -0.00013 -0.00122 -0.00134 1.96440 A20 1.89076 0.00015 0.00314 0.00352 0.00661 1.89738 A21 1.94306 -0.00004 -0.00122 -0.00053 -0.00173 1.94133 A22 1.91528 -0.00004 0.00039 -0.00144 -0.00103 1.91425 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.89178 -0.00007 -0.00177 -0.00066 -0.00242 1.88936 A25 1.95607 -0.00003 0.00053 -0.00083 -0.00028 1.95580 A26 2.02530 0.00004 0.00189 0.00148 0.00327 2.02858 A27 1.93393 -0.00006 -0.00098 -0.00101 -0.00197 1.93196 A28 1.81414 0.00006 0.00007 0.00063 0.00074 1.81488 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A30 1.81702 -0.00004 -0.00143 -0.00016 -0.00156 1.81546 A31 1.70017 -0.00002 0.00061 0.00036 0.00090 1.70106 A32 1.87094 0.00005 0.00190 0.00050 0.00240 1.87334 A33 1.97020 -0.00011 -0.00128 -0.00199 -0.00327 1.96693 A34 2.15793 -0.00002 0.00048 0.00031 0.00068 2.15861 D1 -0.00803 0.00000 -0.00267 0.00100 -0.00167 -0.00970 D2 3.12948 -0.00004 0.00074 -0.00320 -0.00246 3.12702 D3 3.14040 0.00001 -0.00225 0.00104 -0.00121 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00316 -0.00200 -0.00727 D5 -0.00024 0.00001 0.00090 0.00055 0.00145 0.00121 D6 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13319 D7 3.13452 0.00000 0.00049 0.00051 0.00099 3.13551 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 0.00682 -0.00001 0.00147 -0.00204 -0.00056 0.00625 D10 3.12381 -0.00004 0.00671 -0.00195 0.00475 3.12856 D11 -3.13070 0.00003 -0.00194 0.00216 0.00022 -3.13047 D12 -0.01370 0.00000 0.00330 0.00225 0.00554 -0.00816 D13 0.00259 0.00002 0.00146 0.00154 0.00300 0.00559 D14 -3.12156 0.00001 0.00675 0.00115 0.00790 -3.11366 D15 -3.11464 0.00004 -0.00370 0.00149 -0.00221 -3.11685 D16 0.04440 0.00003 0.00160 0.00110 0.00269 0.04709 D17 -0.21561 -0.00005 -0.01007 -0.00924 -0.01932 -0.23493 D18 -2.33744 -0.00008 -0.01264 -0.00908 -0.02174 -2.35917 D19 1.86722 -0.00005 -0.01173 -0.01017 -0.02189 1.84533 D20 2.90139 -0.00007 -0.00485 -0.00918 -0.01404 2.88735 D21 0.77956 -0.00010 -0.00743 -0.00901 -0.01646 0.76310 D22 -1.29897 -0.00008 -0.00651 -0.01011 -0.01661 -1.31558 D23 -0.01087 -0.00001 -0.00323 0.00000 -0.00324 -0.01411 D24 3.12963 -0.00005 0.00071 -0.00448 -0.00378 3.12585 D25 3.11380 0.00000 -0.00836 0.00041 -0.00793 3.10587 D26 -0.02889 -0.00004 -0.00442 -0.00407 -0.00847 -0.03736 D27 -2.61267 0.00005 0.00545 0.01213 0.01760 -2.59506 D28 -0.53259 0.00014 0.00736 0.01342 0.02080 -0.51180 D29 1.53417 0.00008 0.00606 0.01347 0.01952 1.55369 D30 0.54623 0.00003 0.01070 0.01173 0.02244 0.56867 D31 2.62630 0.00013 0.01260 0.01302 0.02564 2.65194 D32 -1.59012 0.00007 0.01131 0.01307 0.02436 -1.56576 D33 0.00973 0.00000 0.00206 -0.00104 0.00102 0.01075 D34 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00187 0.00342 0.00156 -3.12922 D36 0.00361 0.00003 -0.00132 0.00290 0.00158 0.00519 D37 -1.02987 0.00007 0.00519 0.00489 0.01011 -1.01976 D38 1.00854 -0.00004 0.00461 0.00302 0.00765 1.01619 D39 3.10074 0.00006 0.00308 0.00503 0.00813 3.10887 D40 -1.14403 -0.00006 0.00250 0.00316 0.00566 -1.13837 D41 1.08073 0.00007 0.00453 0.00593 0.01047 1.09119 D42 3.11914 -0.00005 0.00395 0.00406 0.00800 3.12714 D43 0.04652 -0.00015 -0.00930 -0.01793 -0.02724 0.01928 D44 2.20242 -0.00012 -0.00740 -0.01758 -0.02499 2.17743 D45 -2.08340 -0.00008 -0.00816 -0.01742 -0.02556 -2.10896 D46 0.65611 0.00000 0.00303 0.00871 0.01171 0.66782 D47 -1.30289 -0.00001 0.00098 0.00858 0.00956 -1.29333 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058123 0.001800 NO RMS Displacement 0.013830 0.001200 NO Predicted change in Energy=-1.616539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826128 -1.065276 0.077499 2 6 0 1.590492 -1.391411 0.637000 3 6 0 0.534757 -0.465124 0.613131 4 6 0 0.726462 0.794497 0.014024 5 6 0 1.969301 1.106331 -0.558308 6 6 0 3.016611 0.184988 -0.521953 7 1 0 -0.889448 -1.894368 1.395362 8 1 0 3.641326 -1.787025 0.101219 9 1 0 1.442514 -2.369920 1.090108 10 6 0 -0.787657 -0.813983 1.192904 11 6 0 -0.355603 1.834188 -0.008013 12 1 0 2.119584 2.073754 -1.036500 13 1 0 3.978434 0.435898 -0.965223 14 1 0 -0.298735 2.475958 -0.911885 15 16 0 -2.101312 -0.276787 0.028652 16 8 0 -1.703233 1.345929 -0.014090 17 8 0 -1.857479 -0.949724 -1.242148 18 1 0 -0.304885 2.472759 0.899389 19 1 0 -0.949599 -0.300140 2.158959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395064 0.000000 3 C 2.428469 1.404689 0.000000 4 C 2.805598 2.431634 1.407951 0.000000 5 C 2.419561 2.794812 2.428920 1.403371 0.000000 6 C 1.399566 2.421161 2.805469 2.429723 1.395368 7 H 4.028606 2.641624 2.164020 3.427719 4.581862 8 H 1.089051 2.156268 3.414710 3.894649 3.406193 9 H 2.154498 1.088431 2.163279 3.418219 3.883181 10 C 3.790345 2.509590 1.485469 2.503902 3.788821 11 C 4.305533 3.822018 2.542715 1.500769 2.497554 12 H 3.404953 3.884316 3.417435 2.163536 1.089569 13 H 2.160695 3.407117 3.893835 3.415090 2.156774 14 H 4.825349 4.574361 3.416190 2.176154 2.672992 15 S 4.990367 3.904086 2.706649 3.023933 4.339058 16 O 5.131998 4.331925 2.946510 2.491643 3.720361 17 O 4.867339 3.951555 3.065892 3.361105 4.397640 18 H 4.795460 4.311973 3.068893 2.159655 3.027198 19 H 4.378815 3.155835 2.149446 2.933967 4.228673 6 7 8 9 10 6 C 0.000000 7 H 4.822563 0.000000 8 H 2.160427 4.713199 0.000000 9 H 3.406475 2.399454 2.480411 0.000000 10 C 4.290819 1.103894 4.664169 2.721244 0.000000 11 C 3.788908 4.019526 5.394493 4.702512 2.939675 12 H 2.153336 5.542041 4.302989 4.972637 4.664903 13 H 1.088370 5.890567 2.488439 4.304403 5.379158 14 H 4.048718 4.977156 5.892664 5.524714 3.936102 15 S 5.168127 2.439893 5.938348 4.250482 1.835688 16 O 4.886986 3.626062 6.196209 4.992245 2.638245 17 O 5.055986 2.964101 5.722111 4.283262 2.663160 18 H 4.276265 4.433904 5.861349 5.151827 3.334951 19 H 4.811804 1.768689 5.246114 3.338958 1.106130 11 12 13 14 15 11 C 0.000000 12 H 2.691045 0.000000 13 H 4.653530 2.478503 0.000000 14 H 1.109994 2.454703 4.739079 0.000000 15 S 2.739537 4.947277 6.201533 3.422207 0.000000 16 O 1.433367 4.023553 5.832165 2.013856 1.671377 17 O 3.395422 5.000074 6.004541 3.778102 1.458504 18 H 1.110731 3.128085 5.096312 1.811287 3.397843 19 H 3.099026 5.026551 5.881137 4.190517 2.421817 16 17 18 19 16 O 0.000000 17 O 2.608054 0.000000 18 H 2.014836 4.325520 0.000000 19 H 2.828365 3.579628 3.113061 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838539 -0.910029 0.152942 2 6 0 -1.620654 -1.424829 -0.291965 3 6 0 -0.515336 -0.576627 -0.470783 4 6 0 -0.639349 0.797727 -0.191321 5 6 0 -1.865268 1.302091 0.269321 6 6 0 -2.961852 0.455266 0.434982 7 1 0 0.830608 -2.224223 -0.866823 8 1 0 -3.692363 -1.572547 0.287427 9 1 0 -1.525309 -2.489488 -0.497133 10 6 0 0.788015 -1.122877 -0.928504 11 6 0 0.498548 1.754081 -0.398403 12 1 0 -1.963630 2.362093 0.501445 13 1 0 -3.910051 0.854969 0.789530 14 1 0 0.473731 2.594665 0.326090 15 16 0 2.124779 -0.394162 0.097063 16 8 0 1.817029 1.210779 -0.253588 17 8 0 1.839005 -0.731357 1.486978 18 1 0 0.486880 2.160030 -1.432227 19 1 0 0.982002 -0.863095 -1.986050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9853565 0.7816493 0.6542602 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2768843673 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003191 -0.001193 -0.000248 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772491041901E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 -0.000033990 -0.000079143 -0.000082327 2 6 0.000042952 -0.000062512 0.000017592 3 6 -0.000015043 0.000244097 -0.000055283 4 6 -0.000108988 -0.000338715 0.000338083 5 6 0.000061032 0.000117377 0.000029601 6 6 -0.000019438 0.000000212 -0.000065600 7 1 -0.000041400 -0.000140410 -0.000087155 8 1 0.000006036 0.000006189 0.000021779 9 1 0.000009600 -0.000020323 0.000010083 10 6 -0.000189533 0.000197070 -0.000252146 11 6 -0.000064422 -0.000062418 -0.000390992 12 1 0.000008368 0.000018428 -0.000010582 13 1 0.000000848 0.000004846 0.000004321 14 1 0.000128421 0.000020773 -0.000265926 15 16 0.000102876 -0.000117218 0.000013430 16 8 -0.000060569 0.000058031 0.000518013 17 8 0.000152952 -0.000113250 -0.000054665 18 1 -0.000010847 0.000234737 0.000174563 19 1 0.000031143 0.000032231 0.000137212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518013 RMS 0.000145719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307412 RMS 0.000085296 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 5.0454D-01 2.6954D-01 Trust test= 1.43D+00 RLast= 8.98D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02648 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07859 0.09401 0.10323 0.12366 0.12504 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21221 0.21713 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25803 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33420 0.34854 0.34917 0.34987 Eigenvalues --- 0.35000 0.35609 0.38702 0.39704 0.40811 Eigenvalues --- 0.41478 0.44523 0.45347 0.45804 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.46923875D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78846 -0.76264 -0.02582 Iteration 1 RMS(Cart)= 0.01696573 RMS(Int)= 0.00019134 Iteration 2 RMS(Cart)= 0.00022134 RMS(Int)= 0.00006102 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00008 2.63621 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05795 R4 2.65448 0.00009 0.00007 0.00049 0.00055 2.65503 R5 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R6 2.66064 -0.00018 -0.00006 -0.00009 -0.00019 2.66045 R7 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80732 R8 2.65199 0.00008 0.00007 0.00044 0.00050 2.65248 R9 2.83604 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63686 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.08606 0.00013 -0.00010 0.00060 0.00050 2.08656 R14 3.46895 -0.00031 -0.00090 -0.00149 -0.00235 3.46660 R15 2.09028 0.00013 0.00023 0.00048 0.00071 2.09099 R16 2.09758 0.00024 -0.00052 0.00056 0.00003 2.09762 R17 2.70867 0.00007 -0.00104 -0.00040 -0.00146 2.70721 R18 2.09898 0.00028 -0.00031 0.00058 0.00026 2.09924 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09574 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09985 -0.00002 0.00053 0.00027 0.00077 2.10061 A5 2.09156 0.00000 -0.00026 -0.00026 -0.00051 2.09105 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09151 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08797 A8 2.10317 -0.00005 -0.00172 -0.00112 -0.00272 2.10045 A9 2.09139 0.00002 0.00214 0.00128 0.00327 2.09466 A10 2.08623 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A11 2.12688 0.00016 0.00201 0.00213 0.00393 2.13081 A12 2.06986 -0.00017 -0.00187 -0.00190 -0.00362 2.06625 A13 2.10292 -0.00002 0.00045 0.00027 0.00068 2.10360 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08768 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09307 0.00000 -0.00023 -0.00005 -0.00028 2.09279 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09493 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.96440 0.00001 -0.00106 -0.00062 -0.00164 1.96276 A20 1.89738 -0.00007 0.00529 0.00139 0.00659 1.90397 A21 1.94133 0.00001 -0.00140 -0.00030 -0.00169 1.93963 A22 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.88936 0.00009 -0.00195 0.00038 -0.00157 1.88779 A25 1.95580 -0.00010 -0.00020 -0.00094 -0.00109 1.95471 A26 2.02858 -0.00015 0.00262 0.00084 0.00318 2.03175 A27 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A28 1.81488 0.00016 0.00058 0.00126 0.00195 1.81683 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90759 A30 1.81546 0.00001 -0.00126 -0.00132 -0.00251 1.81295 A31 1.70106 0.00012 0.00072 -0.00005 0.00051 1.70157 A32 1.87334 -0.00019 0.00194 -0.00009 0.00186 1.87520 A33 1.96693 0.00002 -0.00261 -0.00071 -0.00330 1.96363 A34 2.15861 -0.00008 0.00055 -0.00060 -0.00036 2.15825 D1 -0.00970 0.00003 -0.00138 -0.00088 -0.00227 -0.01198 D2 3.12702 0.00000 -0.00192 0.00104 -0.00089 3.12613 D3 3.13919 0.00000 -0.00101 -0.00200 -0.00302 3.13617 D4 -0.00727 -0.00002 -0.00155 -0.00008 -0.00163 -0.00891 D5 0.00121 -0.00001 0.00116 0.00010 0.00126 0.00248 D6 -3.13319 -0.00001 0.00113 -0.00068 0.00045 -3.13274 D7 3.13551 0.00001 0.00079 0.00122 0.00200 3.13751 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00034 0.00659 D10 3.12856 -0.00007 0.00391 0.00034 0.00423 3.13280 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00816 -0.00004 0.00444 -0.00158 0.00285 -0.00531 D13 0.00559 -0.00001 0.00240 0.00019 0.00258 0.00817 D14 -3.11366 -0.00008 0.00639 -0.00092 0.00546 -3.10820 D15 -3.11685 0.00004 -0.00183 0.00061 -0.00124 -3.11809 D16 0.04709 -0.00002 0.00216 -0.00050 0.00165 0.04873 D17 -0.23493 -0.00004 -0.01547 -0.00680 -0.02228 -0.25721 D18 -2.35917 0.00008 -0.01744 -0.00602 -0.02351 -2.38268 D19 1.84533 0.00000 -0.01754 -0.00719 -0.02473 1.82060 D20 2.88735 -0.00009 -0.01118 -0.00721 -0.01842 2.86893 D21 0.76310 0.00003 -0.01315 -0.00644 -0.01964 0.74347 D22 -1.31558 -0.00005 -0.01325 -0.00761 -0.02086 -1.33644 D23 -0.01411 0.00003 -0.00263 -0.00097 -0.00361 -0.01772 D24 3.12585 -0.00001 -0.00296 0.00063 -0.00234 3.12351 D25 3.10587 0.00010 -0.00645 0.00014 -0.00629 3.09958 D26 -0.03736 0.00005 -0.00679 0.00175 -0.00502 -0.04238 D27 -2.59506 0.00007 0.01401 0.01303 0.02709 -2.56797 D28 -0.51180 0.00009 0.01657 0.01459 0.03121 -0.48059 D29 1.55369 0.00006 0.01554 0.01346 0.02898 1.58267 D30 0.56867 0.00001 0.01795 0.01191 0.02990 0.59857 D31 2.65194 0.00002 0.02051 0.01348 0.03402 2.68596 D32 -1.56576 0.00000 0.01948 0.01234 0.03179 -1.53397 D33 0.01075 -0.00002 0.00085 0.00083 0.00169 0.01244 D34 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D35 -3.12922 0.00002 0.00118 -0.00077 0.00043 -3.12879 D36 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D37 -1.01976 -0.00004 0.00809 0.00139 0.00954 -1.01022 D38 1.01619 -0.00003 0.00614 0.00057 0.00672 1.02291 D39 3.10887 0.00003 0.00648 0.00194 0.00845 3.11732 D40 -1.13837 0.00004 0.00452 0.00111 0.00563 -1.13274 D41 1.09119 -0.00001 0.00836 0.00207 0.01044 1.10164 D42 3.12714 0.00000 0.00640 0.00124 0.00762 3.13476 D43 0.01928 -0.00008 -0.02170 -0.02062 -0.04233 -0.02305 D44 2.17743 -0.00019 -0.01988 -0.02034 -0.04023 2.13720 D45 -2.10896 -0.00011 -0.02035 -0.02018 -0.04049 -2.14946 D46 0.66782 0.00007 0.00930 0.01266 0.02190 0.68972 D47 -1.29333 0.00022 0.00756 0.01301 0.02058 -1.27275 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056271 0.001800 NO RMS Displacement 0.016952 0.001200 NO Predicted change in Energy=-1.451167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831091 -1.061776 0.085789 2 6 0 1.593233 -1.391351 0.638218 3 6 0 0.533987 -0.468821 0.608117 4 6 0 0.724850 0.790886 0.009161 5 6 0 1.969259 1.104801 -0.559251 6 6 0 3.019982 0.187756 -0.515569 7 1 0 -0.889754 -1.908065 1.370231 8 1 0 3.649229 -1.779847 0.117149 9 1 0 1.446488 -2.369754 1.092085 10 6 0 -0.787434 -0.824117 1.186496 11 6 0 -0.354854 1.833441 -0.016503 12 1 0 2.118417 2.071532 -1.039333 13 1 0 3.983257 0.441742 -0.953879 14 1 0 -0.310425 2.455476 -0.934775 15 16 0 -2.111223 -0.266510 0.045513 16 8 0 -1.704475 1.354016 0.015209 17 8 0 -1.887256 -0.922447 -1.237718 18 1 0 -0.284711 2.491017 0.876080 19 1 0 -0.942003 -0.327434 2.163106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395024 0.000000 3 C 2.429220 1.404980 0.000000 4 C 2.806150 2.431451 1.407849 0.000000 5 C 2.419274 2.793940 2.428793 1.403633 0.000000 6 C 1.399515 2.420830 2.806053 2.430378 1.395313 7 H 4.026250 2.639709 2.163165 3.426922 4.579761 8 H 1.089018 2.156285 3.415344 3.895167 3.406026 9 H 2.154196 1.088486 2.163430 3.418059 3.882361 10 C 3.789691 2.507974 1.485568 2.506263 3.790476 11 C 4.306158 3.824001 2.545702 1.501113 2.495394 12 H 3.404618 3.883497 3.417294 2.163659 1.089631 13 H 2.160779 3.406937 3.894409 3.415635 2.156750 14 H 4.825116 4.571247 3.412487 2.175701 2.676248 15 S 5.006050 3.916575 2.711934 3.026998 4.347017 16 O 5.139299 4.335903 2.947031 2.493747 3.726719 17 O 4.902436 3.981558 3.078198 3.363527 4.409394 18 H 4.791151 4.319263 3.082647 2.158984 3.010341 19 H 4.369295 3.143982 2.148611 2.944234 4.235323 6 7 8 9 10 6 C 0.000000 7 H 4.820244 0.000000 8 H 2.160497 4.710523 0.000000 9 H 3.406067 2.397614 2.480032 0.000000 10 C 4.291541 1.104161 4.662714 2.718146 0.000000 11 C 3.787726 4.025917 5.395035 4.705385 2.949058 12 H 2.153081 5.540062 4.302785 4.971866 4.667233 13 H 1.088358 5.888066 2.488802 4.304146 5.379879 14 H 4.050914 4.968820 5.892654 5.520666 3.934852 15 S 5.181740 2.437533 5.956352 4.263362 1.834444 16 O 4.895139 3.625055 6.204325 4.995468 2.637639 17 O 5.082818 2.961056 5.763980 4.317005 2.663849 18 H 4.261772 4.467906 5.855950 5.164379 3.367373 19 H 4.810202 1.769116 5.232099 3.320097 1.106505 11 12 13 14 15 11 C 0.000000 12 H 2.686995 0.000000 13 H 4.651313 2.478133 0.000000 14 H 1.110012 2.461223 4.742489 0.000000 15 S 2.738333 4.953098 6.216357 3.407792 0.000000 16 O 1.432596 4.030061 5.841376 2.014711 1.671067 17 O 3.381499 5.004865 6.033614 3.740125 1.458457 18 H 1.110870 3.101581 5.075809 1.811387 3.410270 19 H 3.124871 5.037541 5.879236 4.211929 2.419708 16 17 18 19 16 O 0.000000 17 O 2.604903 0.000000 18 H 2.012362 4.322965 0.000000 19 H 2.832331 3.579546 3.167355 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848509 -0.906013 0.151082 2 6 0 -1.628770 -1.426610 -0.281709 3 6 0 -0.518829 -0.583195 -0.456774 4 6 0 -0.640502 0.792842 -0.185190 5 6 0 -1.867750 1.302519 0.266782 6 6 0 -2.968805 0.460648 0.427502 7 1 0 0.824267 -2.239505 -0.820106 8 1 0 -3.706079 -1.564778 0.279774 9 1 0 -1.535818 -2.492525 -0.481678 10 6 0 0.782996 -1.139538 -0.906936 11 6 0 0.496727 1.750304 -0.393316 12 1 0 -1.963905 2.363642 0.494966 13 1 0 -3.918162 0.865412 0.773061 14 1 0 0.483351 2.578619 0.345496 15 16 0 2.130841 -0.393419 0.088958 16 8 0 1.816969 1.205297 -0.282603 17 8 0 1.863610 -0.704159 1.488645 18 1 0 0.468522 2.173633 -1.419975 19 1 0 0.970374 -0.904630 -1.971859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946127 0.7778320 0.6512349 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1458367399 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003847 -0.001097 -0.000056 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772721793353E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.000110601 -0.000103727 -0.000061334 2 6 0.000048523 -0.000031722 0.000019420 3 6 0.000020965 0.000325339 -0.000177888 4 6 -0.000192109 -0.000410829 0.000451932 5 6 0.000103164 0.000142781 0.000083048 6 6 -0.000085848 0.000040873 -0.000101146 7 1 -0.000017322 -0.000144406 -0.000040931 8 1 -0.000006123 -0.000012664 -0.000024121 9 1 -0.000002296 -0.000004889 0.000002315 10 6 -0.000200215 0.000212066 -0.000076085 11 6 0.000100406 -0.000079163 -0.000459986 12 1 0.000007013 0.000016803 0.000017427 13 1 -0.000004396 -0.000008913 -0.000019724 14 1 0.000194179 0.000017643 -0.000333967 15 16 0.000046220 -0.000052142 -0.000111470 16 8 -0.000168078 0.000136131 0.000737735 17 8 0.000238736 -0.000332703 -0.000194549 18 1 -0.000041498 0.000284828 0.000195391 19 1 0.000069280 0.000004694 0.000093933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737735 RMS 0.000190897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370929 RMS 0.000127300 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6898D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10396 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16922 Eigenvalues --- 0.21486 0.21770 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26310 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33421 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35604 0.39247 0.40263 0.41469 Eigenvalues --- 0.41998 0.44734 0.45344 0.45805 0.46626 Eigenvalues --- 0.93416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15768790D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92058 -0.24189 -0.95406 0.27537 Iteration 1 RMS(Cart)= 0.03154016 RMS(Int)= 0.00071921 Iteration 2 RMS(Cart)= 0.00082051 RMS(Int)= 0.00025886 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 -0.00008 -0.00010 -0.00027 -0.00030 2.63591 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05795 0.00000 -0.00008 -0.00004 -0.00012 2.05782 R4 2.65503 0.00002 0.00053 0.00032 0.00080 2.65583 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05708 R6 2.66045 -0.00028 -0.00029 -0.00039 -0.00086 2.65959 R7 2.80732 -0.00009 -0.00011 0.00041 0.00041 2.80772 R8 2.65248 0.00005 0.00048 0.00043 0.00085 2.65333 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00037 2.63638 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.08656 0.00014 0.00039 0.00067 0.00105 2.08762 R14 3.46660 -0.00025 -0.00309 -0.00111 -0.00403 3.46257 R15 2.09099 0.00008 0.00087 0.00023 0.00111 2.09210 R16 2.09762 0.00029 -0.00024 0.00039 0.00015 2.09777 R17 2.70721 0.00020 -0.00201 -0.00050 -0.00264 2.70458 R18 2.09924 0.00032 0.00018 0.00029 0.00048 2.09972 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00065 2.09472 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09401 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10061 -0.00002 0.00107 0.00035 0.00130 2.10191 A5 2.09105 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09151 0.00001 -0.00042 -0.00016 -0.00052 2.09099 A7 2.08797 0.00005 -0.00066 -0.00015 -0.00077 2.08720 A8 2.10045 -0.00012 -0.00380 -0.00160 -0.00490 2.09555 A9 2.09466 0.00007 0.00455 0.00176 0.00574 2.10040 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A11 2.13081 0.00024 0.00514 0.00293 0.00724 2.13805 A12 2.06625 -0.00026 -0.00476 -0.00265 -0.00676 2.05949 A13 2.10360 -0.00003 0.00094 0.00034 0.00112 2.10472 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09279 -0.00001 -0.00042 -0.00011 -0.00052 2.09227 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.96276 0.00004 -0.00238 -0.00068 -0.00292 1.95984 A20 1.90397 -0.00021 0.00976 0.00155 0.01100 1.91497 A21 1.93963 0.00003 -0.00243 -0.00087 -0.00329 1.93634 A22 1.91243 -0.00004 -0.00247 -0.00041 -0.00271 1.90972 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00034 1.85513 A24 1.88779 0.00021 -0.00264 0.00045 -0.00218 1.88562 A25 1.95471 -0.00017 -0.00132 -0.00147 -0.00255 1.95217 A26 2.03175 -0.00023 0.00467 0.00122 0.00464 2.03640 A27 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A28 1.81683 0.00021 0.00228 0.00208 0.00483 1.82166 A29 1.90759 0.00002 -0.00015 0.00022 -0.00001 1.90758 A30 1.81295 0.00003 -0.00300 -0.00225 -0.00493 1.80802 A31 1.70157 0.00014 0.00092 -0.00078 -0.00053 1.70104 A32 1.87520 -0.00033 0.00286 0.00010 0.00301 1.87821 A33 1.96363 0.00014 -0.00493 -0.00030 -0.00514 1.95850 A34 2.15825 -0.00015 0.00001 -0.00138 -0.00269 2.15556 D1 -0.01198 0.00008 -0.00255 0.00012 -0.00245 -0.01443 D2 3.12613 0.00000 -0.00268 0.00095 -0.00175 3.12438 D3 3.13617 0.00006 -0.00303 0.00006 -0.00297 3.13320 D4 -0.00891 -0.00001 -0.00316 0.00089 -0.00227 -0.01118 D5 0.00248 -0.00002 0.00192 0.00008 0.00199 0.00446 D6 -3.13274 -0.00001 0.00129 -0.00012 0.00119 -3.13155 D7 3.13751 0.00000 0.00239 0.00013 0.00251 3.14002 D8 0.00230 0.00000 0.00177 -0.00006 0.00171 0.00401 D9 0.00659 -0.00005 -0.00045 -0.00014 -0.00056 0.00603 D10 3.13280 -0.00011 0.00541 0.00060 0.00597 3.13876 D11 -3.13152 0.00002 -0.00032 -0.00097 -0.00126 -3.13278 D12 -0.00531 -0.00003 0.00554 -0.00023 0.00526 -0.00005 D13 0.00817 -0.00004 0.00404 -0.00005 0.00399 0.01216 D14 -3.10820 -0.00012 0.00867 -0.00125 0.00735 -3.10084 D15 -3.11809 0.00002 -0.00170 -0.00075 -0.00246 -3.12055 D16 0.04873 -0.00006 0.00294 -0.00196 0.00091 0.04964 D17 -0.25721 0.00001 -0.03107 -0.00881 -0.03993 -0.29714 D18 -2.38268 0.00019 -0.03318 -0.00892 -0.04226 -2.42494 D19 1.82060 0.00004 -0.03464 -0.00994 -0.04455 1.77605 D20 2.86893 -0.00005 -0.02525 -0.00809 -0.03341 2.83552 D21 0.74347 0.00013 -0.02736 -0.00820 -0.03574 0.70772 D22 -1.33644 -0.00002 -0.02882 -0.00921 -0.03803 -1.37447 D23 -0.01772 0.00009 -0.00470 0.00024 -0.00449 -0.02221 D24 3.12351 0.00000 -0.00490 0.00098 -0.00394 3.11956 D25 3.09958 0.00018 -0.00905 0.00148 -0.00750 3.09207 D26 -0.04238 0.00009 -0.00925 0.00222 -0.00696 -0.04934 D27 -2.56797 0.00007 0.03550 0.01963 0.05538 -2.51260 D28 -0.48059 0.00004 0.04097 0.02217 0.06331 -0.41728 D29 1.58267 0.00005 0.03839 0.02022 0.05854 1.64121 D30 0.59857 -0.00002 0.04004 0.01841 0.05861 0.65719 D31 2.68596 -0.00004 0.04551 0.02094 0.06654 2.75250 D32 -1.53397 -0.00004 0.04293 0.01899 0.06178 -1.47220 D33 0.01244 -0.00007 0.00173 -0.00026 0.00150 0.01394 D34 -3.13553 -0.00007 0.00235 -0.00006 0.00230 -3.13323 D35 -3.12879 0.00003 0.00192 -0.00100 0.00095 -3.12783 D36 0.00643 0.00002 0.00255 -0.00080 0.00175 0.00818 D37 -1.01022 -0.00012 0.01433 0.00122 0.01578 -0.99444 D38 1.02291 0.00000 0.01021 0.00059 0.01086 1.03377 D39 3.11732 0.00000 0.01251 0.00132 0.01396 3.13127 D40 -1.13274 0.00011 0.00839 0.00069 0.00904 -1.12370 D41 1.10164 -0.00008 0.01556 0.00136 0.01699 1.11862 D42 3.13476 0.00003 0.01144 0.00073 0.01207 -3.13635 D43 -0.02305 -0.00006 -0.05509 -0.03098 -0.08604 -0.10909 D44 2.13720 -0.00026 -0.05211 -0.03050 -0.08262 2.05458 D45 -2.14946 -0.00014 -0.05256 -0.03032 -0.08269 -2.23215 D46 0.68972 0.00012 0.02734 0.01927 0.04636 0.73608 D47 -1.27275 0.00037 0.02519 0.01965 0.04485 -1.22790 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108265 0.001800 NO RMS Displacement 0.031468 0.001200 NO Predicted change in Energy=-2.513820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839224 -1.055651 0.100285 2 6 0 1.597913 -1.391064 0.640919 3 6 0 0.532687 -0.475217 0.599894 4 6 0 0.722107 0.784687 0.001964 5 6 0 1.969508 1.103011 -0.558490 6 6 0 3.025621 0.193100 -0.503424 7 1 0 -0.890774 -1.931996 1.324232 8 1 0 3.661761 -1.767985 0.143081 9 1 0 1.452940 -2.369627 1.095182 10 6 0 -0.787173 -0.842315 1.175010 11 6 0 -0.353985 1.831329 -0.032593 12 1 0 2.116751 2.068808 -1.041234 13 1 0 3.991045 0.452214 -0.933881 14 1 0 -0.334766 2.412611 -0.978133 15 16 0 -2.127375 -0.247795 0.076020 16 8 0 -1.704179 1.368438 0.072500 17 8 0 -1.936837 -0.870541 -1.229068 18 1 0 -0.248493 2.526337 0.827888 19 1 0 -0.928316 -0.377798 2.169974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394862 0.000000 3 C 2.430355 1.405405 0.000000 4 C 2.806902 2.430883 1.407395 0.000000 5 C 2.418721 2.792324 2.428397 1.404082 0.000000 6 C 1.399495 2.420216 2.806898 2.431371 1.395115 7 H 4.022302 2.636870 2.161738 3.424930 4.575709 8 H 1.088953 2.156242 3.416289 3.895846 3.405663 9 H 2.153634 1.088557 2.163553 3.417446 3.880810 10 C 3.788312 2.504998 1.485783 2.510199 3.793231 11 C 4.306843 3.827185 2.550762 1.501542 2.491111 12 H 3.404009 3.881952 3.416815 2.163853 1.089719 13 H 2.160983 3.406575 3.895232 3.416475 2.156634 14 H 4.823489 4.563390 3.403263 2.174329 2.683436 15 S 5.031931 3.937505 2.720679 3.031674 4.360244 16 O 5.149708 4.340710 2.946317 2.496519 3.736920 17 O 4.961070 4.032649 3.098377 3.365294 4.427653 18 H 4.784772 4.334767 3.109912 2.158138 2.977822 19 H 4.351719 3.121947 2.146898 2.962353 4.246727 6 7 8 9 10 6 C 0.000000 7 H 4.816067 0.000000 8 H 2.160670 4.706123 0.000000 9 H 3.405354 2.395199 2.479387 0.000000 10 C 4.292624 1.104719 4.659910 2.712409 0.000000 11 C 3.785130 4.036302 5.395567 4.710084 2.965524 12 H 2.152572 5.535979 4.302399 4.970375 4.671097 13 H 1.088337 5.883510 2.489489 4.303703 5.380948 14 H 4.055093 4.948297 5.891242 5.510384 3.928771 15 S 5.204181 2.433875 5.985781 4.284801 1.832313 16 O 4.907557 3.622337 6.215742 4.998641 2.635120 17 O 5.126781 2.956396 5.833739 4.374927 2.664979 18 H 4.235116 4.531624 5.848097 5.190066 3.429065 19 H 4.806932 1.769808 5.206700 3.285262 1.107091 11 12 13 14 15 11 C 0.000000 12 H 2.679233 0.000000 13 H 4.646888 2.477475 0.000000 14 H 1.110092 2.476311 4.749501 0.000000 15 S 2.734861 4.962611 6.240591 3.376751 0.000000 16 O 1.431201 4.041092 5.855583 2.017280 1.670723 17 O 3.352175 5.010652 6.080840 3.661788 1.458552 18 H 1.111122 3.049152 5.037807 1.811654 3.433847 19 H 3.171971 5.056695 5.875624 4.248442 2.416461 16 17 18 19 16 O 0.000000 17 O 2.600238 0.000000 18 H 2.007576 4.315131 0.000000 19 H 2.837375 3.579581 3.270680 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865168 -0.898571 0.147536 2 6 0 -1.642671 -1.429251 -0.264193 3 6 0 -0.524581 -0.594444 -0.431933 4 6 0 -0.641887 0.784256 -0.174666 5 6 0 -1.871624 1.303778 0.260409 6 6 0 -2.980167 0.470644 0.413267 7 1 0 0.813512 -2.264972 -0.735174 8 1 0 -3.728760 -1.550960 0.267597 9 1 0 -1.553773 -2.497397 -0.454240 10 6 0 0.774648 -1.168877 -0.867344 11 6 0 0.494961 1.743154 -0.381353 12 1 0 -1.963748 2.366916 0.481177 13 1 0 -3.931131 0.884207 0.743585 14 1 0 0.504380 2.544532 0.386767 15 16 0 2.140758 -0.392774 0.075407 16 8 0 1.815541 1.193192 -0.337220 17 8 0 1.904323 -0.653906 1.490781 18 1 0 0.437263 2.203108 -1.391157 19 1 0 0.950173 -0.979463 -1.943897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113895 0.7716744 0.6463909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9578709487 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 -0.001812 0.000002 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773089630379E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 -0.000185409 -0.000136586 -0.000060380 2 6 0.000086634 -0.000107927 -0.000051822 3 6 -0.000007788 0.000398280 -0.000248978 4 6 -0.000218710 -0.000414561 0.000647196 5 6 0.000200867 0.000164366 0.000039136 6 6 -0.000144313 0.000070069 -0.000150291 7 1 0.000014473 -0.000105317 0.000012340 8 1 -0.000007555 -0.000029002 -0.000069039 9 1 -0.000004659 0.000014341 0.000027633 10 6 -0.000207636 0.000071513 0.000187793 11 6 0.000301716 0.000027878 -0.000636572 12 1 0.000017123 0.000036999 0.000086668 13 1 0.000000223 -0.000025513 -0.000031143 14 1 0.000253384 0.000003721 -0.000439254 15 16 -0.000081032 -0.000043109 -0.000261136 16 8 -0.000353176 0.000334762 0.001083473 17 8 0.000342801 -0.000617734 -0.000390186 18 1 -0.000090883 0.000378698 0.000217696 19 1 0.000083940 -0.000020877 0.000036867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083473 RMS 0.000273642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657663 RMS 0.000199287 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.68D-05 DEPred=-2.51D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2055D-01 7.2554D-01 Trust test= 1.46D+00 RLast= 2.42D-01 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02084 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08797 0.09672 0.10480 0.12383 0.12517 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17559 Eigenvalues --- 0.21596 0.21999 0.22248 0.22765 0.23696 Eigenvalues --- 0.24583 0.26291 0.31468 0.32516 0.32997 Eigenvalues --- 0.33137 0.33389 0.34861 0.34914 0.34989 Eigenvalues --- 0.35000 0.35188 0.39264 0.40629 0.41461 Eigenvalues --- 0.43631 0.44823 0.45440 0.45816 0.47098 Eigenvalues --- 0.94779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.43579826D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.81871 9.22882 -2.67947 -2.76278 1.03214 Iteration 1 RMS(Cart)= 0.05467307 RMS(Int)= 0.00244045 Iteration 2 RMS(Cart)= 0.00273024 RMS(Int)= 0.00101662 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00101661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00013 0.00106 -0.00033 0.00098 2.63688 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64479 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65583 0.00004 -0.00143 -0.00022 -0.00183 2.65401 R5 2.05708 0.00000 -0.00013 -0.00004 -0.00016 2.05691 R6 2.65959 -0.00021 0.00291 -0.00199 0.00019 2.65978 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65333 0.00012 -0.00188 -0.00014 -0.00227 2.65106 R9 2.83750 0.00003 -0.00118 -0.00089 -0.00277 2.83474 R10 2.63638 -0.00011 0.00127 -0.00045 0.00100 2.63738 R11 2.05927 0.00000 -0.00019 0.00004 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05670 R13 2.08762 0.00010 -0.00304 0.00179 -0.00125 2.08636 R14 3.46257 -0.00015 0.00651 -0.00196 0.00526 3.46783 R15 2.09210 0.00001 -0.00162 0.00055 -0.00107 2.09103 R16 2.09777 0.00038 -0.00106 0.00082 -0.00023 2.09753 R17 2.70458 0.00047 0.00481 -0.00171 0.00258 2.70716 R18 2.09972 0.00040 -0.00106 0.00055 -0.00051 2.09920 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00170 0.00041 -0.00129 2.75497 A1 2.09472 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09444 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10191 -0.00002 -0.00206 0.00010 -0.00244 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00117 2.09144 A6 2.09099 0.00000 0.00095 0.00008 0.00127 2.09226 A7 2.08720 0.00005 0.00109 0.00011 0.00137 2.08858 A8 2.09555 -0.00022 0.00854 -0.00026 0.01023 2.10577 A9 2.10040 0.00017 -0.00965 0.00018 -0.01169 2.08871 A10 2.08531 -0.00001 0.00074 0.00025 0.00166 2.08696 A11 2.13805 0.00035 -0.01389 0.00205 -0.01506 2.12299 A12 2.05949 -0.00034 0.01318 -0.00238 0.01333 2.07282 A13 2.10472 -0.00003 -0.00167 0.00001 -0.00230 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00118 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00112 2.08773 A16 2.09227 0.00001 0.00090 -0.00020 0.00075 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00029 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.95984 0.00008 0.00464 -0.00060 0.00455 1.96439 A20 1.91497 -0.00040 -0.01549 0.00036 -0.01621 1.89876 A21 1.93634 0.00007 0.00653 -0.00109 0.00546 1.94180 A22 1.90972 -0.00001 0.00289 -0.00101 0.00257 1.91229 A23 1.85513 -0.00005 0.00096 0.00024 0.00100 1.85614 A24 1.88562 0.00034 0.00107 0.00219 0.00320 1.88882 A25 1.95217 -0.00024 0.00650 -0.00150 0.00601 1.95818 A26 2.03640 -0.00035 -0.00450 -0.00017 -0.00951 2.02689 A27 1.92851 0.00028 0.00035 0.00033 0.00176 1.93028 A28 1.82166 0.00029 -0.01346 0.00257 -0.00899 1.81267 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90751 A30 1.80802 0.00004 0.01137 -0.00171 0.01085 1.81887 A31 1.70104 0.00024 0.00578 -0.00202 0.00118 1.70222 A32 1.87821 -0.00053 -0.00392 0.00017 -0.00355 1.87466 A33 1.95850 0.00028 0.00577 -0.00043 0.00570 1.96420 A34 2.15556 -0.00026 0.01212 -0.00191 0.00488 2.16044 D1 -0.01443 0.00013 0.00145 -0.00002 0.00133 -0.01310 D2 3.12438 0.00003 -0.00046 0.00058 0.00002 3.12440 D3 3.13320 0.00011 0.00107 0.00059 0.00163 3.13483 D4 -0.01118 0.00000 -0.00083 0.00119 0.00033 -0.01085 D5 0.00446 -0.00004 -0.00237 0.00087 -0.00150 0.00296 D6 -3.13155 -0.00003 -0.00160 0.00066 -0.00088 -3.13243 D7 3.14002 -0.00002 -0.00200 0.00026 -0.00181 3.13821 D8 0.00401 -0.00001 -0.00123 0.00004 -0.00119 0.00282 D9 0.00603 -0.00008 0.00180 -0.00063 0.00125 0.00728 D10 3.13876 -0.00015 -0.00826 0.00167 -0.00681 3.13195 D11 -3.13278 0.00003 0.00370 -0.00123 0.00256 -3.13022 D12 -0.00005 -0.00005 -0.00635 0.00107 -0.00551 -0.00556 D13 0.01216 -0.00007 -0.00404 0.00045 -0.00360 0.00855 D14 -3.10084 -0.00020 -0.00411 0.00372 -0.00075 -3.10159 D15 -3.12055 0.00001 0.00610 -0.00186 0.00427 -3.11628 D16 0.04964 -0.00012 0.00603 0.00142 0.00712 0.05676 D17 -0.29714 0.00008 0.07029 -0.00955 0.06054 -0.23661 D18 -2.42494 0.00032 0.07440 -0.00812 0.06560 -2.35934 D19 1.77605 0.00011 0.07890 -0.01038 0.06861 1.84466 D20 2.83552 0.00000 0.06012 -0.00723 0.05254 2.88806 D21 0.70772 0.00024 0.06423 -0.00580 0.05761 0.76533 D22 -1.37447 0.00003 0.06873 -0.00806 0.06061 -1.31386 D23 -0.02221 0.00016 0.00317 0.00040 0.00347 -0.01874 D24 3.11956 0.00003 0.00147 0.00074 0.00210 3.12166 D25 3.09207 0.00030 0.00265 -0.00266 0.00024 3.09231 D26 -0.04934 0.00017 0.00095 -0.00232 -0.00113 -0.05047 D27 -2.51260 0.00010 -0.12209 0.01137 -0.10973 -2.62232 D28 -0.41728 0.00003 -0.13845 0.01350 -0.12410 -0.54138 D29 1.64121 0.00005 -0.12628 0.01139 -0.11508 1.52612 D30 0.65719 -0.00004 -0.12191 0.01457 -0.10672 0.55047 D31 2.75250 -0.00011 -0.13828 0.01669 -0.12109 2.63141 D32 -1.47220 -0.00009 -0.12610 0.01459 -0.11207 -1.58427 D33 0.01394 -0.00010 0.00007 -0.00107 -0.00091 0.01303 D34 -3.13323 -0.00011 -0.00070 -0.00085 -0.00153 -3.13476 D35 -3.12783 0.00002 0.00176 -0.00140 0.00045 -3.12738 D36 0.00818 0.00001 0.00099 -0.00119 -0.00016 0.00802 D37 -0.99444 -0.00021 -0.02138 -0.00199 -0.02248 -1.01692 D38 1.03377 0.00004 -0.01384 -0.00325 -0.01684 1.01693 D39 3.13127 -0.00004 -0.01887 -0.00080 -0.01921 3.11206 D40 -1.12370 0.00021 -0.01133 -0.00206 -0.01357 -1.13727 D41 1.11862 -0.00016 -0.02200 -0.00175 -0.02352 1.09510 D42 -3.13635 0.00009 -0.01447 -0.00301 -0.01788 3.12896 D43 -0.10909 -0.00002 0.18967 -0.02350 0.16609 0.05700 D44 2.05458 -0.00034 0.18450 -0.02354 0.16089 2.21547 D45 -2.23215 -0.00020 0.18342 -0.02256 0.16155 -2.07060 D46 0.73608 0.00019 -0.10943 0.01721 -0.09310 0.64298 D47 -1.22790 0.00058 -0.10973 0.01815 -0.09148 -1.31938 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195640 0.001800 NO RMS Displacement 0.054877 0.001200 NO Predicted change in Energy=-1.652422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827833 -1.063966 0.079811 2 6 0 1.591325 -1.390599 0.637880 3 6 0 0.535044 -0.465420 0.610219 4 6 0 0.726212 0.792356 0.008139 5 6 0 1.967510 1.103276 -0.566819 6 6 0 3.016674 0.183852 -0.525217 7 1 0 -0.892156 -1.888696 1.397455 8 1 0 3.644898 -1.783345 0.110023 9 1 0 1.444041 -2.368245 1.093168 10 6 0 -0.787966 -0.809146 1.190917 11 6 0 -0.354660 1.832477 -0.001679 12 1 0 2.115917 2.068164 -1.050844 13 1 0 3.978625 0.435110 -0.967978 14 1 0 -0.292510 2.493399 -0.891256 15 16 0 -2.101483 -0.276885 0.025179 16 8 0 -1.700803 1.343304 -0.031028 17 8 0 -1.861407 -0.956240 -1.242188 18 1 0 -0.309498 2.451701 0.919467 19 1 0 -0.949938 -0.290552 2.154877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395379 0.000000 3 C 2.428265 1.404440 0.000000 4 C 2.804974 2.431109 1.407497 0.000000 5 C 2.419757 2.795037 2.428618 1.402878 0.000000 6 C 1.399560 2.421428 2.805220 2.429189 1.395642 7 H 4.031709 2.644377 2.163874 3.425982 4.581261 8 H 1.089042 2.156396 3.414427 3.894013 3.406512 9 H 2.154743 1.088472 2.163390 3.417889 3.883431 10 C 3.791239 2.510968 1.485164 2.501301 3.786772 11 C 4.303984 3.818915 2.538961 1.500077 2.498717 12 H 3.405208 3.884589 3.417212 2.163426 1.089639 13 H 2.160883 3.407521 3.893574 3.414472 2.156840 14 H 4.830564 4.579578 3.419632 2.177212 2.673086 15 S 4.992057 3.905457 2.707230 3.023148 4.337281 16 O 5.129890 4.331255 2.946471 2.489072 3.714997 17 O 4.873218 3.955335 3.068435 3.364027 4.399811 18 H 4.786208 4.296009 3.052619 2.157925 3.035138 19 H 4.378997 3.157435 2.149818 2.930981 4.226332 6 7 8 9 10 6 C 0.000000 7 H 4.824009 0.000000 8 H 2.160569 4.717354 0.000000 9 H 3.406691 2.404240 2.480414 0.000000 10 C 4.290273 1.104056 4.665584 2.724371 0.000000 11 C 3.789188 4.011683 5.392875 4.698945 2.930565 12 H 2.153666 5.540704 4.303430 4.972920 4.662289 13 H 1.088356 5.892355 2.488976 4.304793 5.378605 14 H 4.051998 4.980012 5.898836 5.530744 3.935445 15 S 5.168244 2.437939 5.941171 4.252661 1.835095 16 O 4.882943 3.624954 6.194541 4.992941 2.638079 17 O 5.060585 2.962538 5.729918 4.286447 2.663440 18 H 4.277110 4.405338 5.850475 5.131954 3.306923 19 H 4.810610 1.769489 5.246177 3.342928 1.106523 11 12 13 14 15 11 C 0.000000 12 H 2.694447 0.000000 13 H 4.654431 2.478591 0.000000 14 H 1.109967 2.450880 4.741839 0.000000 15 S 2.738891 4.944041 6.201695 3.433178 0.000000 16 O 1.432568 4.016565 5.827401 2.011467 1.669945 17 O 3.403835 5.000273 6.009744 3.805864 1.457868 18 H 1.110851 3.148312 5.100695 1.811283 3.384693 19 H 3.084208 5.023908 5.879587 4.178698 2.421127 16 17 18 19 16 O 0.000000 17 O 2.603960 0.000000 18 H 2.016858 4.323799 0.000000 19 H 2.830453 3.579660 3.075118 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839758 -0.909751 0.151103 2 6 0 -1.621294 -1.424826 -0.292884 3 6 0 -0.515921 -0.576674 -0.469630 4 6 0 -0.639660 0.796819 -0.188112 5 6 0 -1.863823 1.300948 0.275944 6 6 0 -2.961730 0.454669 0.437896 7 1 0 0.833480 -2.219838 -0.871478 8 1 0 -3.694974 -1.571541 0.280149 9 1 0 -1.526459 -2.489312 -0.499395 10 6 0 0.788048 -1.118276 -0.930115 11 6 0 0.496631 1.750859 -0.409203 12 1 0 -1.960570 2.359992 0.513384 13 1 0 -3.909828 0.854671 0.792336 14 1 0 0.468054 2.607600 0.295926 15 16 0 2.125129 -0.392547 0.096094 16 8 0 1.813799 1.212852 -0.242264 17 8 0 1.844151 -0.735657 1.484872 18 1 0 0.488415 2.133419 -1.452069 19 1 0 0.981264 -0.854403 -1.987201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871207 0.7813430 0.6543329 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3138700654 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011155 0.002692 -0.000090 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772027794502E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 -0.000192874 -0.000041046 -0.000045932 2 6 0.000172683 -0.000197625 -0.000044163 3 6 -0.000009420 -0.000126625 0.000179815 4 6 0.000230562 0.000105317 0.000506818 5 6 0.000388210 0.000120443 -0.000160220 6 6 -0.000122092 0.000001411 -0.000082534 7 1 0.000055304 -0.000117453 0.000020660 8 1 -0.000014897 -0.000006058 -0.000049560 9 1 0.000004311 0.000029393 0.000021155 10 6 -0.000284006 -0.000280303 0.000175890 11 6 0.000165737 0.000375283 -0.000641413 12 1 0.000016568 0.000012103 0.000068750 13 1 -0.000009791 -0.000036337 -0.000021819 14 1 0.000183286 0.000042854 -0.000276538 15 16 -0.000180057 -0.000183565 0.000022925 16 8 -0.000682761 0.000673422 0.000605808 17 8 0.000238473 -0.000536025 -0.000418876 18 1 -0.000084622 0.000263511 0.000139961 19 1 0.000125386 -0.000098699 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682761 RMS 0.000251269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000909103 RMS 0.000208152 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.43D-01 Trust test=-6.43D-01 RLast= 4.50D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00751 0.01447 0.01618 0.01850 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02582 0.04444 0.05935 0.06457 0.07113 Eigenvalues --- 0.07612 0.09511 0.10380 0.12303 0.12441 Eigenvalues --- 0.14628 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23492 Eigenvalues --- 0.24445 0.24731 0.32348 0.32503 0.32887 Eigenvalues --- 0.33137 0.33205 0.34306 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37445 0.39725 0.41452 Eigenvalues --- 0.43782 0.45087 0.45795 0.46231 0.57793 Eigenvalues --- 0.92244 Eigenvalue 1 is 6.06D-05 Eigenvector: D43 D45 D44 D28 D31 1 0.37890 0.37377 0.37094 -0.27491 -0.26484 D29 D32 D27 D30 D46 1 -0.25748 -0.24741 -0.24441 -0.23433 -0.22839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94265892D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.136D+01 DidBck=T Rises=F En-DIIS coefs: 0.32362 0.00000 0.00000 0.00000 0.67638 Iteration 1 RMS(Cart)= 0.11449995 RMS(Int)= 0.24395720 Iteration 2 RMS(Cart)= 0.09682432 RMS(Int)= 0.17414570 Iteration 3 RMS(Cart)= 0.06958290 RMS(Int)= 0.11002088 Iteration 4 RMS(Cart)= 0.06655666 RMS(Int)= 0.05552257 Iteration 5 RMS(Cart)= 0.03825805 RMS(Int)= 0.03361528 Iteration 6 RMS(Cart)= 0.00709549 RMS(Int)= 0.03319533 Iteration 7 RMS(Cart)= 0.00023636 RMS(Int)= 0.03319495 Iteration 8 RMS(Cart)= 0.00001035 RMS(Int)= 0.03319495 Iteration 9 RMS(Cart)= 0.00000070 RMS(Int)= 0.03319495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63688 -0.00014 -0.00037 -0.00866 -0.00053 2.63635 R2 2.64479 0.00003 0.00010 -0.00050 0.01241 2.65720 R3 2.05799 -0.00001 0.00004 -0.00076 -0.00071 2.05728 R4 2.65401 0.00011 0.00026 0.01343 0.00952 2.66353 R5 2.05691 -0.00002 -0.00007 0.00094 0.00087 2.05778 R6 2.65978 0.00056 0.00064 -0.00385 -0.01113 2.64865 R7 2.80655 0.00011 0.00056 0.00526 0.03836 2.84492 R8 2.65106 0.00032 0.00057 0.01703 0.00913 2.66018 R9 2.83474 0.00059 0.00092 0.01981 -0.00653 2.82821 R10 2.63738 -0.00007 -0.00030 -0.00860 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05670 -0.00001 0.00003 0.00008 0.00010 2.05680 R13 2.08636 0.00011 -0.00012 0.00576 0.00564 2.09200 R14 3.46783 0.00014 0.00154 -0.03625 -0.00856 3.45927 R15 2.09103 -0.00007 -0.00070 0.00427 0.00357 2.09459 R16 2.09753 0.00026 0.00047 0.00227 0.00274 2.10028 R17 2.70716 0.00073 0.00189 -0.00974 -0.03728 2.66988 R18 2.09920 0.00026 0.00010 0.00283 0.00293 2.10213 R19 3.15574 0.00091 0.00235 0.01826 0.00785 3.16359 R20 2.75497 0.00065 0.00103 0.01323 0.01425 2.76922 A1 2.09574 0.00012 0.00020 -0.00808 -0.00165 2.09409 A2 2.09338 -0.00005 0.00009 0.00598 0.00296 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09276 A4 2.09947 -0.00002 -0.00019 0.01723 0.00589 2.10537 A5 2.09144 0.00002 0.00030 -0.00682 -0.00096 2.09049 A6 2.09226 0.00000 -0.00011 -0.01039 -0.00494 2.08732 A7 2.08858 -0.00001 0.00020 -0.00738 -0.00935 2.07923 A8 2.10577 -0.00018 -0.00030 -0.07544 -0.02868 2.07710 A9 2.08871 0.00019 0.00000 0.08345 0.03788 2.12659 A10 2.08696 -0.00014 -0.00032 -0.01459 0.00982 2.09678 A11 2.12299 0.00025 0.00092 0.11951 0.01454 2.13753 A12 2.07282 -0.00010 -0.00041 -0.10398 -0.02405 2.04877 A13 2.10242 -0.00005 -0.00005 0.01826 -0.00149 2.10093 A14 2.09304 0.00002 -0.00010 -0.01046 -0.00072 2.09231 A15 2.08773 0.00003 0.00015 -0.00779 0.00220 2.08992 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00049 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A19 1.96439 0.00007 0.00091 -0.02687 -0.01195 1.95244 A20 1.89876 -0.00031 -0.00541 0.08513 0.05959 1.95835 A21 1.94180 -0.00001 0.00085 -0.03069 -0.03399 1.90781 A22 1.91229 0.00009 0.00202 -0.00924 0.00161 1.91391 A23 1.85614 -0.00005 -0.00012 -0.00583 -0.00871 1.84743 A24 1.88882 0.00024 0.00200 -0.01504 -0.00967 1.87915 A25 1.95818 -0.00013 -0.00142 -0.05637 -0.04082 1.91736 A26 2.02689 -0.00027 -0.00107 0.08313 -0.08347 1.94342 A27 1.93028 0.00020 0.00247 -0.00359 0.05613 1.98641 A28 1.81267 0.00024 0.00099 0.06077 0.11150 1.92417 A29 1.90751 -0.00002 0.00024 0.00031 -0.00780 1.89970 A30 1.81887 -0.00001 -0.00125 -0.08504 -0.02991 1.78896 A31 1.70222 0.00045 -0.00139 -0.01948 -0.11206 1.59016 A32 1.87466 -0.00040 -0.00252 0.01477 0.00174 1.87640 A33 1.96420 0.00010 0.00406 -0.02165 -0.00662 1.95758 A34 2.16044 -0.00031 -0.00170 -0.02447 -0.18451 1.97593 D1 -0.01310 0.00007 0.00343 0.01207 0.01586 0.00275 D2 3.12440 0.00000 0.00343 0.01869 0.02349 -3.13529 D3 3.13483 0.00007 0.00377 0.00958 0.01300 -3.13536 D4 -0.01085 0.00000 0.00377 0.01621 0.02063 0.00978 D5 0.00296 -0.00002 -0.00216 -0.00201 -0.00487 -0.00191 D6 -3.13243 0.00000 -0.00148 -0.00520 -0.00708 -3.13952 D7 3.13821 -0.00002 -0.00250 0.00049 -0.00200 3.13621 D8 0.00282 0.00000 -0.00182 -0.00270 -0.00421 -0.00140 D9 0.00728 -0.00005 -0.00032 -0.01083 -0.01021 -0.00292 D10 3.13195 -0.00016 -0.00550 0.03351 0.03106 -3.12017 D11 -3.13022 0.00002 -0.00032 -0.01746 -0.01784 3.13513 D12 -0.00556 -0.00008 -0.00551 0.02688 0.02343 0.01788 D13 0.00855 -0.00003 -0.00403 -0.00057 -0.00629 0.00227 D14 -3.10159 -0.00022 -0.01350 -0.03403 -0.05404 3.12756 D15 -3.11628 0.00008 0.00111 -0.04293 -0.04811 3.11880 D16 0.05676 -0.00011 -0.00836 -0.07639 -0.09586 -0.03910 D17 -0.23661 0.00007 0.01420 -0.35306 -0.34182 -0.57843 D18 -2.35934 0.00013 0.01481 -0.38311 -0.37867 -2.73801 D19 1.84466 0.00004 0.01526 -0.40002 -0.38279 1.46187 D20 2.88806 -0.00004 0.00901 -0.30959 -0.29986 2.58820 D21 0.76533 0.00002 0.00963 -0.33964 -0.33671 0.42862 D22 -1.31386 -0.00007 0.01007 -0.35656 -0.34083 -1.65469 D23 -0.01874 0.00008 0.00532 0.01054 0.01727 -0.00147 D24 3.12166 -0.00001 0.00539 0.01984 0.02567 -3.13585 D25 3.09231 0.00028 0.01454 0.04703 0.06330 -3.12758 D26 -0.05047 0.00018 0.01460 0.05633 0.07170 0.02123 D27 -2.62232 0.00013 0.00653 0.78162 0.81408 -1.80825 D28 -0.54138 0.00015 0.00595 0.88008 0.86987 0.32849 D29 1.52612 0.00010 0.00544 0.82342 0.81379 2.33991 D30 0.55047 -0.00006 -0.00287 0.74690 0.76700 1.31747 D31 2.63141 -0.00004 -0.00345 0.84536 0.82279 -2.82898 D32 -1.58427 -0.00009 -0.00396 0.78870 0.76671 -0.81755 D33 0.01303 -0.00006 -0.00223 -0.00929 -0.01175 0.00127 D34 -3.13476 -0.00008 -0.00292 -0.00611 -0.00955 3.13887 D35 -3.12738 0.00003 -0.00229 -0.01856 -0.02014 3.13566 D36 0.00802 0.00002 -0.00298 -0.01539 -0.01794 -0.00992 D37 -1.01692 -0.00006 -0.00876 0.07821 0.09987 -0.91705 D38 1.01693 0.00012 -0.00567 0.05097 0.05021 1.06714 D39 3.11206 0.00001 -0.00766 0.06211 0.07311 -3.09801 D40 -1.13727 0.00019 -0.00458 0.03486 0.02345 -1.11382 D41 1.09510 -0.00011 -0.00972 0.08227 0.08785 1.18295 D42 3.12896 0.00007 -0.00664 0.05502 0.03819 -3.11604 D43 0.05700 -0.00007 -0.00709 -1.21281 -1.16429 -1.10729 D44 2.21547 -0.00022 -0.00883 -1.18713 -1.18995 1.02551 D45 -2.07060 -0.00015 -0.00866 -1.19590 -1.16689 3.04569 D46 0.64298 0.00011 0.00888 0.73098 0.67843 1.32141 D47 -1.31938 0.00030 0.01116 0.73094 0.73071 -0.58867 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.461059 0.001800 NO RMS Displacement 0.348039 0.001200 NO Predicted change in Energy=-8.098566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885247 -1.022730 0.178893 2 6 0 1.624311 -1.397466 0.643557 3 6 0 0.531292 -0.512817 0.546908 4 6 0 0.726819 0.753910 -0.020253 5 6 0 2.000250 1.130065 -0.487713 6 6 0 3.075244 0.249345 -0.389368 7 1 0 -0.966048 -2.033563 0.969646 8 1 0 3.722328 -1.714885 0.252448 9 1 0 1.482276 -2.381189 1.088403 10 6 0 -0.806848 -0.944143 1.085204 11 6 0 -0.383970 1.744788 -0.175778 12 1 0 2.148795 2.118077 -0.923098 13 1 0 4.058183 0.541869 -0.753923 14 1 0 -0.716899 1.775398 -1.235717 15 16 0 -2.191470 -0.033536 0.307655 16 8 0 -1.472397 1.434248 0.669806 17 8 0 -2.159930 -0.325209 -1.128089 18 1 0 -0.115167 2.775049 0.146308 19 1 0 -0.844358 -0.746666 2.175237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395099 0.000000 3 C 2.436503 1.409480 0.000000 4 C 2.802663 2.423748 1.401606 0.000000 5 C 2.421179 2.794551 2.434613 1.407707 0.000000 6 C 1.406127 2.425722 2.815883 2.430213 1.393180 7 H 4.059501 2.687176 2.175639 3.408182 4.575081 8 H 1.088666 2.157637 3.422628 3.891322 3.406924 9 H 2.154286 1.088932 2.165271 3.410085 3.883471 10 C 3.802518 2.512188 1.505465 2.541172 3.828343 11 C 4.297991 3.818149 2.541016 1.496622 2.481873 12 H 3.409020 3.884397 3.420357 2.167510 1.089860 13 H 2.166539 3.411408 3.904290 3.417780 2.156833 14 H 4.775573 4.368067 3.157795 2.145953 2.891171 15 S 5.173794 4.066118 2.774957 3.040395 4.422341 16 O 5.026609 4.196295 2.796594 2.403246 3.673099 17 O 5.258189 4.313809 3.175451 3.274922 4.453651 18 H 4.840111 4.547848 3.374679 2.195834 2.753715 19 H 4.239287 2.977232 2.144424 3.088770 4.324953 6 7 8 9 10 6 C 0.000000 7 H 4.836386 0.000000 8 H 2.165374 4.753610 0.000000 9 H 3.411900 2.475730 2.482059 0.000000 10 C 4.320812 1.107038 4.669150 2.702813 0.000000 11 C 3.774670 3.990833 5.386501 4.701565 2.999875 12 H 2.152983 5.524568 4.306915 4.973307 4.705986 13 H 1.088411 5.903087 2.493696 4.309725 5.409173 14 H 4.174386 4.408389 5.839816 5.245486 3.576405 15 S 5.320164 2.437212 6.148414 4.429159 1.830565 16 O 4.817352 3.517386 6.089039 4.843849 2.504447 17 O 5.318164 2.957080 6.199842 4.733451 2.666942 18 H 4.104248 4.952236 5.907380 5.479613 3.897736 19 H 4.788791 1.767587 5.048682 3.044027 1.108412 11 12 13 14 15 11 C 0.000000 12 H 2.666971 0.000000 13 H 4.638317 2.481696 0.000000 14 H 1.111418 2.902992 4.955313 0.000000 15 S 2.581317 4.998209 6.365234 2.797963 0.000000 16 O 1.412841 4.014722 5.780195 2.078023 1.674100 17 O 2.888912 4.957498 6.289416 2.550779 1.465410 18 H 1.112400 2.588584 4.818128 1.808695 3.496458 19 H 3.456381 5.173529 5.854503 4.244015 2.410629 16 17 18 19 16 O 0.000000 17 O 2.607838 0.000000 18 H 1.978351 3.926417 0.000000 19 H 2.723443 3.580548 4.129256 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950330 -0.833898 0.132919 2 6 0 -1.719541 -1.441633 -0.116313 3 6 0 -0.547681 -0.667668 -0.236126 4 6 0 -0.633516 0.725156 -0.105082 5 6 0 -1.876676 1.336175 0.145619 6 6 0 -3.030169 0.563859 0.263663 7 1 0 0.803642 -2.365041 -0.074086 8 1 0 -3.849254 -1.440334 0.229687 9 1 0 -1.662508 -2.523842 -0.222827 10 6 0 0.756466 -1.358691 -0.532963 11 6 0 0.564798 1.616611 -0.201160 12 1 0 -1.939480 2.419995 0.241440 13 1 0 -3.989635 1.038729 0.460035 14 1 0 0.867820 1.952483 0.814033 15 16 0 2.200925 -0.369594 0.002007 16 8 0 1.641547 0.963699 -0.841815 17 8 0 2.098493 -0.188584 1.452583 18 1 0 0.408823 2.511039 -0.843892 19 1 0 0.845355 -1.519908 -1.625979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709481 0.7488080 0.6344150 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9008090321 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997184 0.073959 -0.012319 0.001771 Ang= 8.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741472140605E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-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 -0.001621509 0.003622988 -0.001390305 2 6 -0.000103017 0.001006131 -0.000138429 3 6 -0.006062460 -0.005809757 0.003638478 4 6 0.009180034 0.001281569 -0.000805823 5 6 0.000190297 -0.001977689 0.001282434 6 6 -0.000834249 -0.004197508 0.001434524 7 1 0.001390638 0.001216593 -0.000931073 8 1 -0.000225985 0.000301413 0.000093200 9 1 0.000107452 0.000211285 -0.000444357 10 6 0.006435407 -0.004947037 -0.003253167 11 6 0.007635195 0.009619227 -0.003707478 12 1 -0.000311715 -0.000548755 -0.000099579 13 1 -0.000255096 -0.000260270 0.000311951 14 1 -0.001489087 0.001370061 -0.001429527 15 16 -0.002858822 -0.017431092 0.006911482 16 8 -0.012268484 0.013925887 -0.000953060 17 8 -0.000719003 0.003115181 -0.000164906 18 1 0.001893059 -0.001097674 -0.000216258 19 1 -0.000082657 0.000599448 -0.000138107 ------------------------------------------------------------------- Cartesian Forces: Max 0.017431092 RMS 0.004565539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013928610 RMS 0.002955365 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 1 2 3 4 6 7 5 DE= 3.16D-03 DEPred=-8.10D-03 R=-3.90D-01 Trust test=-3.90D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51915. Iteration 1 RMS(Cart)= 0.09267068 RMS(Int)= 0.06891587 Iteration 2 RMS(Cart)= 0.06292077 RMS(Int)= 0.01320446 Iteration 3 RMS(Cart)= 0.01300946 RMS(Int)= 0.00614512 Iteration 4 RMS(Cart)= 0.00021946 RMS(Int)= 0.00614231 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00614231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 -0.00266 -0.00023 0.00000 -0.00169 2.63466 R2 2.65720 -0.00500 -0.00651 0.00000 -0.00876 2.64844 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00230 -0.00400 0.00000 -0.00323 2.66030 R5 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64865 0.00673 0.00568 0.00000 0.00732 2.65597 R7 2.84492 -0.00605 -0.01931 0.00000 -0.02445 2.82047 R8 2.66018 -0.00147 -0.00356 0.00000 -0.00211 2.65807 R9 2.82821 0.00990 0.00483 0.00000 0.00920 2.83741 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00040 -0.00007 0.00000 -0.00007 2.05673 R13 2.09200 -0.00130 -0.00228 0.00000 -0.00228 2.08972 R14 3.45927 0.00130 0.00172 0.00000 -0.00211 3.45715 R15 2.09459 -0.00003 -0.00130 0.00000 -0.00130 2.09330 R16 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09897 R17 2.66988 0.01391 0.01801 0.00000 0.02319 2.69308 R18 2.10213 -0.00062 -0.00125 0.00000 -0.00125 2.10088 R19 3.16359 0.01393 -0.00331 0.00000 -0.00237 3.16122 R20 2.76922 -0.00047 -0.00673 0.00000 -0.00673 2.76250 A1 2.09409 0.00102 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09276 -0.00054 0.00087 0.00000 0.00139 2.09415 A4 2.10537 0.00061 -0.00179 0.00000 0.00027 2.10563 A5 2.09049 -0.00044 -0.00011 0.00000 -0.00114 2.08935 A6 2.08732 -0.00017 0.00190 0.00000 0.00088 2.08820 A7 2.07923 -0.00059 0.00414 0.00000 0.00426 2.08349 A8 2.07710 -0.00435 0.00958 0.00000 0.00093 2.07803 A9 2.12659 0.00494 -0.01360 0.00000 -0.00495 2.12165 A10 2.09678 -0.00251 -0.00596 0.00000 -0.01010 2.08668 A11 2.13753 0.00020 0.00027 0.00000 0.01861 2.15614 A12 2.04877 0.00230 0.00556 0.00000 -0.00843 2.04033 A13 2.10093 0.00063 0.00197 0.00000 0.00537 2.10630 A14 2.09231 -0.00049 -0.00024 0.00000 -0.00193 2.09038 A15 2.08992 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08997 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09500 -0.00065 0.00040 0.00000 0.00058 2.09559 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00143 2.09677 A19 1.95244 -0.00092 0.00384 0.00000 0.00156 1.95400 A20 1.95835 0.00144 -0.02252 0.00000 -0.01897 1.93938 A21 1.90781 -0.00092 0.01481 0.00000 0.01535 1.92316 A22 1.91391 0.00048 -0.00217 0.00000 -0.00465 1.90926 A23 1.84743 0.00078 0.00400 0.00000 0.00443 1.85185 A24 1.87915 -0.00093 0.00336 0.00000 0.00374 1.88289 A25 1.91736 0.00013 0.01807 0.00000 0.01169 1.92905 A26 1.94342 -0.00357 0.04827 0.00000 0.07946 2.02287 A27 1.98641 0.00105 -0.03006 0.00000 -0.03826 1.94815 A28 1.92417 0.00070 -0.05322 0.00000 -0.06272 1.86144 A29 1.89970 -0.00030 0.00409 0.00000 0.00611 1.90581 A30 1.78896 0.00215 0.00990 0.00000 -0.00041 1.78854 A31 1.59016 0.00321 0.05756 0.00000 0.07431 1.66447 A32 1.87640 0.00013 0.00094 0.00000 0.00201 1.87841 A33 1.95758 -0.00410 0.00048 0.00000 -0.00132 1.95626 A34 1.97593 0.00051 0.09325 0.00000 0.12674 2.10267 D1 0.00275 -0.00007 -0.00892 0.00000 -0.00886 -0.00610 D2 -3.13529 -0.00022 -0.01221 0.00000 -0.01257 3.13533 D3 -3.13536 -0.00003 -0.00760 0.00000 -0.00739 3.14044 D4 0.00978 -0.00018 -0.01088 0.00000 -0.01110 -0.00132 D5 -0.00191 0.00004 0.00331 0.00000 0.00359 0.00168 D6 -3.13952 0.00008 0.00413 0.00000 0.00412 -3.13540 D7 3.13621 0.00000 0.00198 0.00000 0.00212 3.13833 D8 -0.00140 0.00004 0.00280 0.00000 0.00265 0.00125 D9 -0.00292 -0.00001 0.00465 0.00000 0.00410 0.00118 D10 -3.12017 -0.00016 -0.01259 0.00000 -0.01347 -3.13364 D11 3.13513 0.00014 0.00793 0.00000 0.00780 -3.14026 D12 0.01788 -0.00001 -0.00931 0.00000 -0.00976 0.00812 D13 0.00227 0.00012 0.00514 0.00000 0.00580 0.00807 D14 3.12756 -0.00081 0.02844 0.00000 0.03049 -3.12514 D15 3.11880 0.00015 0.02276 0.00000 0.02391 -3.14048 D16 -0.03910 -0.00079 0.04607 0.00000 0.04859 0.00950 D17 -0.57843 0.00027 0.14603 0.00000 0.14704 -0.43139 D18 -2.73801 -0.00076 0.16253 0.00000 0.16600 -2.57200 D19 1.46187 0.00010 0.16310 0.00000 0.16329 1.62516 D20 2.58820 0.00020 0.12840 0.00000 0.12894 2.71714 D21 0.42862 -0.00083 0.14490 0.00000 0.14791 0.57652 D22 -1.65469 0.00003 0.14547 0.00000 0.14519 -1.50950 D23 -0.00147 -0.00016 -0.01076 0.00000 -0.01110 -0.01257 D24 -3.13585 -0.00044 -0.01442 0.00000 -0.01431 3.13302 D25 -3.12758 0.00075 -0.03298 0.00000 -0.03442 3.12119 D26 0.02123 0.00047 -0.03663 0.00000 -0.03764 -0.01641 D27 -1.80825 0.00168 -0.36566 0.00000 -0.36998 -2.17823 D28 0.32849 0.00025 -0.38717 0.00000 -0.38673 -0.05824 D29 2.33991 0.00124 -0.36273 0.00000 -0.35969 1.98023 D30 1.31747 0.00073 -0.34278 0.00000 -0.34592 0.97154 D31 -2.82898 -0.00071 -0.36429 0.00000 -0.36267 3.09153 D32 -0.81755 0.00029 -0.33986 0.00000 -0.33564 -1.15319 D33 0.00127 0.00008 0.00657 0.00000 0.00641 0.00769 D34 3.13887 0.00004 0.00575 0.00000 0.00589 -3.13843 D35 3.13566 0.00036 0.01022 0.00000 0.00963 -3.13790 D36 -0.00992 0.00031 0.00940 0.00000 0.00910 -0.00082 D37 -0.91705 0.00276 -0.04018 0.00000 -0.04530 -0.96235 D38 1.06714 -0.00044 -0.01733 0.00000 -0.01853 1.04861 D39 -3.09801 0.00255 -0.02798 0.00000 -0.03058 -3.12859 D40 -1.11382 -0.00064 -0.00513 0.00000 -0.00381 -1.11763 D41 1.18295 0.00189 -0.03340 0.00000 -0.03542 1.14753 D42 -3.11604 -0.00131 -0.01055 0.00000 -0.00865 -3.12469 D43 -1.10729 0.00571 0.51822 0.00000 0.51348 -0.59381 D44 1.02551 0.00392 0.53424 0.00000 0.53638 1.56189 D45 3.04569 0.00498 0.52192 0.00000 0.51786 -2.71963 D46 1.32141 -0.00471 -0.30388 0.00000 -0.29466 1.02675 D47 -0.58867 -0.00558 -0.33186 0.00000 -0.33043 -0.91910 Item Value Threshold Converged? Maximum Force 0.013929 0.000450 NO RMS Force 0.002955 0.000300 NO Maximum Displacement 0.711553 0.001800 NO RMS Displacement 0.158590 0.001200 NO Predicted change in Energy=-3.800430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860118 -1.040355 0.139608 2 6 0 1.609345 -1.394273 0.643701 3 6 0 0.528330 -0.494919 0.577428 4 6 0 0.718502 0.769903 -0.005182 5 6 0 1.981179 1.113493 -0.521014 6 6 0 3.047324 0.218853 -0.446507 7 1 0 -0.909469 -2.006045 1.155314 8 1 0 3.690054 -1.742826 0.196707 9 1 0 1.466620 -2.375673 1.092960 10 6 0 -0.792603 -0.906553 1.137192 11 6 0 -0.361990 1.807587 -0.106296 12 1 0 2.130359 2.090247 -0.980723 13 1 0 4.021367 0.495076 -0.845878 14 1 0 -0.494153 2.130771 -1.160718 15 16 0 -2.170256 -0.164798 0.189169 16 8 0 -1.648377 1.414829 0.364768 17 8 0 -2.058237 -0.630339 -1.192037 18 1 0 -0.136810 2.696087 0.522846 19 1 0 -0.883647 -0.570519 2.188786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394203 0.000000 3 C 2.434425 1.407772 0.000000 4 C 2.807939 2.428644 1.405480 0.000000 5 C 2.418268 2.789931 2.429884 1.406588 0.000000 6 C 1.401493 2.420437 2.811271 2.433483 1.393771 7 H 4.021692 2.642052 2.164422 3.420954 4.571372 8 H 1.088815 2.156534 3.420338 3.896753 3.404987 9 H 2.152624 1.088737 2.164116 3.414710 3.878655 10 C 3.788859 2.500152 1.492529 2.529617 3.811050 11 C 4.307345 3.834131 2.561578 1.501490 2.478749 12 H 3.404168 3.879702 3.417223 2.165255 1.089786 13 H 2.162690 3.406807 3.899640 3.419242 2.156465 14 H 4.795625 4.484035 3.310721 2.158183 2.751607 15 S 5.106244 4.000449 2.746288 3.042427 4.401455 16 O 5.138594 4.310639 2.903518 2.480908 3.748211 17 O 5.111909 4.171892 3.136825 3.328600 4.450630 18 H 4.805148 4.449124 3.260048 2.172684 2.842555 19 H 4.293676 3.046451 2.143798 3.029374 4.287906 6 7 8 9 10 6 C 0.000000 7 H 4.813753 0.000000 8 H 2.162177 4.705722 0.000000 9 H 3.405899 2.405476 2.479399 0.000000 10 C 4.303450 1.105834 4.655972 2.695248 0.000000 11 C 3.776670 4.054033 5.395952 4.720349 3.016329 12 H 2.151354 5.530173 4.302491 4.968415 4.691490 13 H 1.088373 5.879925 2.490975 4.304303 5.391794 14 H 4.087491 4.759174 5.861308 5.406638 3.820314 15 S 5.270144 2.431710 6.069058 4.351055 1.829447 16 O 4.913057 3.587942 6.204664 4.959977 2.591872 17 O 5.229120 2.953352 6.017398 4.548848 2.665226 18 H 4.149101 4.806981 5.869855 5.349651 3.713017 19 H 4.797959 1.769030 5.124589 3.159616 1.107726 11 12 13 14 15 11 C 0.000000 12 H 2.656374 0.000000 13 H 4.635027 2.477632 0.000000 14 H 1.110729 2.630989 4.812955 0.000000 15 S 2.692105 4.994914 6.312127 3.146610 0.000000 16 O 1.425114 4.067601 5.870059 2.042526 1.672846 17 O 3.162210 4.999058 6.192573 3.173495 1.461850 18 H 1.111737 2.787080 4.899825 1.811536 3.525750 19 H 3.345880 5.119540 5.865478 4.320630 2.412145 16 17 18 19 16 O 0.000000 17 O 2.602756 0.000000 18 H 1.987824 4.206877 0.000000 19 H 2.802402 3.579553 3.742170 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910596 -0.871293 0.138550 2 6 0 -1.681645 -1.436783 -0.198647 3 6 0 -0.536522 -0.630849 -0.343510 4 6 0 -0.640037 0.756459 -0.143422 5 6 0 -1.881854 1.316163 0.207455 6 6 0 -3.011646 0.511420 0.343677 7 1 0 0.791906 -2.337823 -0.422494 8 1 0 -3.790554 -1.503274 0.247136 9 1 0 -1.606194 -2.512108 -0.351398 10 6 0 0.758967 -1.271990 -0.715384 11 6 0 0.514495 1.704644 -0.293336 12 1 0 -1.964283 2.390407 0.371280 13 1 0 -3.968770 0.954287 0.612635 14 1 0 0.652025 2.300521 0.633883 15 16 0 2.171998 -0.390143 0.041295 16 8 0 1.775394 1.108788 -0.586659 17 8 0 2.000064 -0.441253 1.492099 18 1 0 0.369068 2.394481 -1.152949 19 1 0 0.894204 -1.251098 -1.814626 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0762562 0.7571315 0.6364145 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8968163921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027592 -0.004454 0.000674 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999401 -0.034106 0.005761 -0.000993 Ang= -3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776526012898E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 -0.000527634 0.000882320 -0.000443252 2 6 -0.000025858 0.000318016 -0.000124875 3 6 -0.001824672 -0.001036470 0.000608682 4 6 0.001915323 -0.000579786 0.002068015 5 6 -0.000025723 -0.000353500 0.000571112 6 6 -0.000331900 -0.001153678 0.000251576 7 1 0.000369442 0.000263984 -0.000349563 8 1 -0.000068246 0.000079940 0.000028254 9 1 0.000031528 0.000015344 -0.000134960 10 6 0.002003802 -0.000650564 -0.001299027 11 6 0.000707662 0.001533905 -0.002168912 12 1 -0.000104874 -0.000119590 -0.000073982 13 1 -0.000076942 -0.000059280 0.000080616 14 1 -0.000353746 0.000422470 -0.000737177 15 16 0.000534490 -0.004146836 0.001276509 16 8 -0.002231712 0.003880465 0.000240254 17 8 -0.000208245 0.000607254 -0.000109933 18 1 0.000286612 -0.000195163 0.000246797 19 1 -0.000069307 0.000291167 0.000069867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004146836 RMS 0.001117854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003592138 RMS 0.000722351 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 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01597 0.01620 0.01724 Eigenvalues --- 0.02012 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02518 0.04399 0.05873 0.06565 0.07097 Eigenvalues --- 0.07570 0.09838 0.10704 0.12175 0.12357 Eigenvalues --- 0.15452 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20382 0.21733 0.22001 0.22686 0.23077 Eigenvalues --- 0.24280 0.24713 0.32493 0.32551 0.32891 Eigenvalues --- 0.33161 0.33229 0.34856 0.34900 0.34919 Eigenvalues --- 0.34998 0.35005 0.38369 0.39559 0.41447 Eigenvalues --- 0.43925 0.45745 0.46105 0.46433 0.50182 Eigenvalues --- 0.91974 RFO step: Lambda=-1.85453165D-04 EMin= 2.76100730D-04 Quartic linear search produced a step of -0.10266. Iteration 1 RMS(Cart)= 0.01828863 RMS(Int)= 0.00053098 Iteration 2 RMS(Cart)= 0.00028483 RMS(Int)= 0.00048420 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00048420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63466 -0.00087 0.00013 -0.00157 -0.00156 2.63310 R2 2.64844 -0.00140 -0.00039 -0.00146 -0.00203 2.64641 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00080 2.65950 R5 2.05742 -0.00007 -0.00003 -0.00004 -0.00008 2.05734 R6 2.65597 0.00040 0.00037 -0.00256 -0.00209 2.65388 R7 2.82047 -0.00284 -0.00131 -0.00425 -0.00599 2.81448 R8 2.65807 -0.00048 -0.00049 -0.00049 -0.00086 2.65720 R9 2.83741 0.00248 0.00001 0.00321 0.00355 2.84096 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00063 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.08972 -0.00031 -0.00022 -0.00041 -0.00063 2.08910 R14 3.45715 -0.00033 0.00056 -0.00263 -0.00240 3.45476 R15 2.09330 0.00016 -0.00012 0.00079 0.00067 2.09397 R16 2.09897 0.00086 -0.00012 0.00235 0.00222 2.10120 R17 2.69308 0.00235 0.00118 0.00110 0.00272 2.69579 R18 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10102 R19 3.16122 0.00359 -0.00041 0.00730 0.00702 3.16824 R20 2.76250 -0.00011 -0.00064 0.00107 0.00043 2.76292 A1 2.09338 0.00010 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09415 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10563 0.00008 -0.00038 0.00077 0.00054 2.10617 A5 2.08935 -0.00009 0.00009 -0.00042 -0.00041 2.08894 A6 2.08820 0.00001 0.00029 -0.00034 -0.00013 2.08807 A7 2.08349 0.00015 0.00038 0.00001 0.00042 2.08392 A8 2.07803 -0.00100 0.00180 -0.00551 -0.00437 2.07366 A9 2.12165 0.00084 -0.00218 0.00548 0.00391 2.12556 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00118 2.08550 A11 2.15614 0.00081 -0.00186 0.00428 0.00378 2.15991 A12 2.04033 -0.00012 0.00197 -0.00345 -0.00261 2.03773 A13 2.10630 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08950 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00034 -0.00021 2.09060 A17 2.09559 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09714 A19 1.95400 -0.00040 0.00060 -0.00325 -0.00284 1.95116 A20 1.93938 0.00005 -0.00251 0.00629 0.00405 1.94343 A21 1.92316 0.00011 0.00135 -0.00281 -0.00139 1.92176 A22 1.90926 0.00027 0.00005 0.00033 0.00022 1.90948 A23 1.85185 0.00023 0.00034 0.00163 0.00200 1.85385 A24 1.88289 -0.00024 0.00028 -0.00243 -0.00215 1.88074 A25 1.92905 0.00049 0.00237 -0.00053 0.00139 1.93044 A26 2.02287 -0.00096 0.00139 -0.00825 -0.00441 2.01847 A27 1.94815 -0.00011 -0.00202 0.00198 -0.00071 1.94744 A28 1.86144 0.00054 -0.00408 0.00966 0.00480 1.86624 A29 1.90581 0.00003 0.00018 0.00152 0.00184 1.90765 A30 1.78854 0.00003 0.00200 -0.00392 -0.00272 1.78583 A31 1.66447 0.00129 0.00375 -0.00109 0.00402 1.66849 A32 1.87841 0.00016 -0.00002 0.00120 0.00125 1.87967 A33 1.95626 -0.00078 0.00023 -0.00447 -0.00440 1.95186 A34 2.10267 -0.00162 0.00543 -0.01727 -0.00915 2.09351 D1 -0.00610 -0.00001 -0.00085 0.00340 0.00256 -0.00355 D2 3.13533 -0.00015 -0.00112 0.00275 0.00161 3.13694 D3 3.14044 0.00003 -0.00074 0.00206 0.00132 -3.14142 D4 -0.00132 -0.00010 -0.00101 0.00140 0.00038 -0.00094 D5 0.00168 0.00003 0.00029 -0.00156 -0.00126 0.00042 D6 -3.13540 0.00005 0.00039 -0.00131 -0.00092 -3.13632 D7 3.13833 -0.00001 0.00017 -0.00021 -0.00003 3.13830 D8 0.00125 0.00001 0.00028 0.00004 0.00031 0.00156 D9 0.00118 -0.00003 0.00050 -0.00109 -0.00062 0.00056 D10 -3.13364 -0.00030 -0.00111 0.00407 0.00292 -3.13072 D11 -3.14026 0.00010 0.00077 -0.00043 0.00033 -3.13993 D12 0.00812 -0.00016 -0.00084 0.00473 0.00387 0.01198 D13 0.00807 0.00005 0.00042 -0.00303 -0.00259 0.00548 D14 -3.12514 -0.00048 0.00249 -0.02372 -0.02111 3.13693 D15 -3.14048 0.00032 0.00205 -0.00837 -0.00626 3.13644 D16 0.00950 -0.00021 0.00412 -0.02905 -0.02479 -0.01529 D17 -0.43139 0.00003 0.01378 -0.02555 -0.01172 -0.44311 D18 -2.57200 -0.00007 0.01510 -0.02821 -0.01290 -2.58491 D19 1.62516 0.00013 0.01549 -0.02739 -0.01190 1.61325 D20 2.71714 -0.00024 0.01215 -0.02025 -0.00808 2.70906 D21 0.57652 -0.00034 0.01347 -0.02291 -0.00927 0.56726 D22 -1.50950 -0.00014 0.01386 -0.02209 -0.00827 -1.51777 D23 -0.01257 -0.00003 -0.00099 0.00490 0.00390 -0.00867 D24 3.13302 -0.00021 -0.00138 -0.00113 -0.00250 3.13052 D25 3.12119 0.00047 -0.00299 0.02427 0.02118 -3.14082 D26 -0.01641 0.00029 -0.00338 0.01823 0.01478 -0.00163 D27 -2.17823 0.00066 -0.03433 0.08429 0.04960 -2.12862 D28 -0.05824 0.00106 -0.03686 0.09068 0.05386 -0.00438 D29 1.98023 0.00035 -0.03480 0.08135 0.04677 2.02700 D30 0.97154 0.00014 -0.03227 0.06410 0.03154 1.00309 D31 3.09153 0.00054 -0.03481 0.07050 0.03580 3.12733 D32 -1.15319 -0.00016 -0.03275 0.06117 0.02871 -1.12448 D33 0.00769 0.00000 0.00064 -0.00260 -0.00197 0.00571 D34 -3.13843 -0.00003 0.00053 -0.00285 -0.00231 -3.14074 D35 -3.13790 0.00018 0.00103 0.00342 0.00441 -3.13348 D36 -0.00082 0.00015 0.00092 0.00317 0.00408 0.00325 D37 -0.96235 0.00001 -0.00329 0.01754 0.01382 -0.94854 D38 1.04861 -0.00028 -0.00152 0.01259 0.01098 1.05959 D39 -3.12859 0.00030 -0.00239 0.01712 0.01449 -3.11410 D40 -1.11763 0.00001 -0.00062 0.01217 0.01166 -1.10597 D41 1.14753 0.00002 -0.00297 0.01634 0.01317 1.16071 D42 -3.12469 -0.00027 -0.00120 0.01139 0.01034 -3.11435 D43 -0.59381 0.00019 0.04976 -0.09259 -0.04322 -0.63703 D44 1.56189 0.00059 0.05058 -0.09134 -0.04068 1.52121 D45 -2.71963 0.00084 0.05005 -0.08766 -0.03798 -2.75761 D46 1.02675 -0.00044 -0.02984 0.04116 0.01203 1.03879 D47 -0.91910 -0.00103 -0.03170 0.04150 0.00991 -0.90919 Item Value Threshold Converged? Maximum Force 0.003592 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.086436 0.001800 NO RMS Displacement 0.018271 0.001200 NO Predicted change in Energy=-9.197065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859777 -1.040648 0.140217 2 6 0 1.608145 -1.395329 0.639332 3 6 0 0.528375 -0.494946 0.575791 4 6 0 0.720304 0.772283 0.001718 5 6 0 1.985309 1.117932 -0.505724 6 6 0 3.049994 0.221736 -0.435435 7 1 0 -0.903346 -2.011363 1.135735 8 1 0 3.688454 -1.744693 0.194146 9 1 0 1.463292 -2.379300 1.082142 10 6 0 -0.787744 -0.911921 1.134501 11 6 0 -0.364019 1.806258 -0.121831 12 1 0 2.135712 2.096335 -0.961316 13 1 0 4.025300 0.499371 -0.830433 14 1 0 -0.509987 2.095045 -1.185612 15 16 0 -2.172552 -0.156599 0.210363 16 8 0 -1.642024 1.424303 0.383999 17 8 0 -2.081998 -0.611357 -1.176236 18 1 0 -0.133489 2.714144 0.477106 19 1 0 -0.871845 -0.590706 2.191663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393376 0.000000 3 C 2.433711 1.407349 0.000000 4 C 2.807712 2.427624 1.404374 0.000000 5 C 2.416900 2.787452 2.427696 1.406132 0.000000 6 C 1.400418 2.418461 2.809764 2.433447 1.393436 7 H 4.011787 2.633154 2.159371 3.416273 4.564121 8 H 1.088712 2.155907 3.419594 3.896423 3.403696 9 H 2.151600 1.088698 2.163620 3.413477 3.876139 10 C 3.782800 2.493824 1.489360 2.528626 3.807948 11 C 4.308875 3.836529 2.564874 1.503371 2.478005 12 H 3.402691 3.877128 3.414816 2.164238 1.089705 13 H 2.161542 3.404811 3.898027 3.419057 2.156297 14 H 4.790167 4.472093 3.299817 2.161728 2.764688 15 S 5.109872 4.001516 2.746456 3.045483 4.407382 16 O 5.138250 4.310349 2.903606 2.480294 3.747400 17 O 5.132103 4.186652 3.145982 3.339900 4.470237 18 H 4.813688 4.466248 3.278118 2.173886 2.828984 19 H 4.282041 3.034386 2.140287 3.031260 4.284701 6 7 8 9 10 6 C 0.000000 7 H 4.804603 0.000000 8 H 2.161214 4.694927 0.000000 9 H 3.403829 2.395668 2.478429 0.000000 10 C 4.298618 1.105503 4.649099 2.687583 0.000000 11 C 3.776844 4.055437 5.397373 4.723083 3.024303 12 H 2.150950 5.523285 4.301116 4.965801 4.689206 13 H 1.088267 5.870362 2.489790 4.302160 5.386845 14 H 4.092129 4.733495 5.854420 5.390390 3.808139 15 S 5.275905 2.430503 6.072371 4.349685 1.828178 16 O 4.912502 3.593682 6.204238 4.959615 2.598267 17 O 5.251684 2.948635 6.038255 4.560151 2.665510 18 H 4.144803 4.832896 5.879502 5.372053 3.742802 19 H 4.789836 1.770379 5.110586 3.143719 1.108081 11 12 13 14 15 11 C 0.000000 12 H 2.652836 0.000000 13 H 4.634241 2.477491 0.000000 14 H 1.111906 2.655190 4.820907 0.000000 15 S 2.689600 5.000968 6.318775 3.127742 0.000000 16 O 1.426551 4.066053 5.869318 2.048190 1.676562 17 O 3.147711 5.016659 6.217104 3.129844 1.462075 18 H 1.111813 2.756813 4.889826 1.813744 3.531302 19 H 3.369803 5.119264 5.856907 4.330149 2.409530 16 17 18 19 16 O 0.000000 17 O 2.602272 0.000000 18 H 1.986967 4.193947 0.000000 19 H 2.814442 3.578777 3.795643 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.912797 -0.870940 0.141780 2 6 0 -1.683069 -1.437014 -0.188111 3 6 0 -0.538195 -0.631774 -0.334686 4 6 0 -0.642328 0.755775 -0.144608 5 6 0 -1.886246 1.316464 0.195252 6 6 0 -3.015629 0.512296 0.334791 7 1 0 0.782193 -2.339454 -0.392033 8 1 0 -3.792350 -1.502859 0.252949 9 1 0 -1.606431 -2.513296 -0.333044 10 6 0 0.752129 -1.278668 -0.701819 11 6 0 0.516285 1.705435 -0.270641 12 1 0 -1.969093 2.391388 0.353781 13 1 0 -3.973885 0.956307 0.597330 14 1 0 0.663761 2.270567 0.675515 15 16 0 2.173321 -0.391648 0.030059 16 8 0 1.770316 1.109547 -0.598319 17 8 0 2.021225 -0.431307 1.483660 18 1 0 0.368327 2.422228 -1.107567 19 1 0 0.881127 -1.273880 -1.802355 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0824211 0.7560275 0.6346445 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8663856925 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000987 -0.000913 -0.000075 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777932803518E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000111537 0.000215092 -0.000174494 2 6 0.000184139 -0.000350522 0.000160147 3 6 -0.000731060 -0.000686084 0.000562998 4 6 0.000925189 0.000630667 0.000426822 5 6 0.000107190 0.000101390 -0.000059286 6 6 0.000171598 -0.000362683 -0.000013571 7 1 -0.000032225 -0.000105457 -0.000173062 8 1 0.000013641 -0.000035912 0.000005792 9 1 0.000023860 -0.000088774 -0.000086508 10 6 0.000163515 -0.000512161 -0.000620158 11 6 0.000381482 0.000757970 -0.001044821 12 1 0.000023897 0.000041606 0.000024385 13 1 0.000013361 0.000038720 0.000032041 14 1 -0.000220715 -0.000017555 0.000056234 15 16 -0.000029013 -0.003190573 0.001154351 16 8 -0.001150104 0.002960433 -0.000399003 17 8 -0.000063622 0.000625203 -0.000076179 18 1 0.000243751 -0.000152609 0.000001337 19 1 -0.000136420 0.000131249 0.000222975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190573 RMS 0.000702713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631061 RMS 0.000419795 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 8 9 DE= -1.41D-04 DEPred=-9.20D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.6091D-01 4.2149D-01 Trust test= 1.53D+00 RLast= 1.40D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01153 0.01615 0.01729 Eigenvalues --- 0.02013 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02519 0.04464 0.05922 0.06304 0.06741 Eigenvalues --- 0.07102 0.09930 0.10726 0.12133 0.12337 Eigenvalues --- 0.14931 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19908 0.21147 0.22000 0.22703 0.22971 Eigenvalues --- 0.24434 0.24700 0.31910 0.32503 0.32656 Eigenvalues --- 0.33169 0.33296 0.33795 0.34867 0.34936 Eigenvalues --- 0.34998 0.35037 0.37188 0.39716 0.41569 Eigenvalues --- 0.42613 0.44731 0.45814 0.46179 0.54891 Eigenvalues --- 0.91972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.58752255D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98318 -0.98318 Iteration 1 RMS(Cart)= 0.03739232 RMS(Int)= 0.00090471 Iteration 2 RMS(Cart)= 0.00108658 RMS(Int)= 0.00029263 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00029263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64641 -0.00011 -0.00200 0.00140 -0.00047 2.64593 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05755 R4 2.65950 0.00048 -0.00079 0.00317 0.00234 2.66184 R5 2.05734 0.00004 -0.00007 0.00046 0.00039 2.05773 R6 2.65388 0.00133 -0.00206 0.00248 0.00017 2.65405 R7 2.81448 -0.00014 -0.00589 0.00388 -0.00186 2.81263 R8 2.65720 0.00029 -0.00085 0.00160 0.00068 2.65789 R9 2.84096 0.00128 0.00349 0.00079 0.00400 2.84496 R10 2.63321 0.00029 -0.00062 0.00108 0.00051 2.63373 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.08910 0.00011 -0.00062 0.00145 0.00084 2.08993 R14 3.45476 -0.00019 -0.00236 -0.00297 -0.00507 3.44969 R15 2.09397 0.00026 0.00066 0.00194 0.00260 2.09657 R16 2.10120 -0.00003 0.00219 -0.00119 0.00099 2.10219 R17 2.69579 0.00132 0.00267 0.00114 0.00365 2.69944 R18 2.10102 -0.00007 0.00014 0.00010 0.00024 2.10126 R19 3.16824 0.00263 0.00690 0.00761 0.01460 3.18284 R20 2.76292 -0.00013 0.00042 0.00000 0.00042 2.76334 A1 2.09291 0.00015 -0.00046 0.00015 -0.00029 2.09262 A2 2.09598 -0.00009 0.00033 -0.00031 -0.00001 2.09597 A3 2.09429 -0.00006 0.00014 0.00017 0.00030 2.09459 A4 2.10617 0.00002 0.00053 0.00056 0.00094 2.10711 A5 2.08894 -0.00007 -0.00040 -0.00080 -0.00112 2.08782 A6 2.08807 0.00005 -0.00013 0.00023 0.00017 2.08824 A7 2.08392 -0.00015 0.00042 -0.00150 -0.00101 2.08290 A8 2.07366 -0.00019 -0.00429 -0.00136 -0.00508 2.06858 A9 2.12556 0.00034 0.00385 0.00285 0.00604 2.13160 A10 2.08550 -0.00026 -0.00116 0.00059 -0.00039 2.08511 A11 2.15991 0.00020 0.00371 0.00137 0.00383 2.16375 A12 2.03773 0.00005 -0.00256 -0.00200 -0.00384 2.03389 A13 2.10724 0.00010 0.00093 0.00041 0.00115 2.10839 A14 2.08950 -0.00004 -0.00086 0.00006 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00047 -0.00045 2.08599 A16 2.09060 0.00014 -0.00021 -0.00019 -0.00039 2.09022 A17 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09589 A18 2.09714 -0.00009 0.00036 -0.00043 -0.00008 2.09706 A19 1.95116 -0.00003 -0.00279 0.00027 -0.00243 1.94874 A20 1.94343 0.00000 0.00398 0.00677 0.01038 1.95381 A21 1.92176 0.00011 -0.00137 -0.00040 -0.00164 1.92012 A22 1.90948 0.00007 0.00022 -0.00368 -0.00322 1.90626 A23 1.85385 0.00007 0.00197 -0.00007 0.00185 1.85570 A24 1.88074 -0.00022 -0.00211 -0.00340 -0.00554 1.87521 A25 1.93044 0.00011 0.00136 -0.00233 -0.00075 1.92969 A26 2.01847 -0.00016 -0.00433 -0.00005 -0.00587 2.01260 A27 1.94744 -0.00012 -0.00070 -0.00034 -0.00060 1.94684 A28 1.86624 0.00013 0.00472 0.00018 0.00543 1.87167 A29 1.90765 0.00006 0.00181 0.00153 0.00325 1.91090 A30 1.78583 -0.00002 -0.00267 0.00143 -0.00086 1.78497 A31 1.66849 0.00082 0.00395 0.00572 0.00901 1.67750 A32 1.87967 0.00018 0.00123 0.00094 0.00218 1.88185 A33 1.95186 -0.00078 -0.00432 -0.01029 -0.01443 1.93744 A34 2.09351 -0.00079 -0.00900 -0.00540 -0.01537 2.07814 D1 -0.00355 -0.00003 0.00251 0.00159 0.00408 0.00053 D2 3.13694 -0.00010 0.00158 -0.00090 0.00066 3.13760 D3 -3.14142 0.00001 0.00130 0.00034 0.00163 -3.13979 D4 -0.00094 -0.00007 0.00037 -0.00215 -0.00178 -0.00273 D5 0.00042 -0.00001 -0.00124 -0.00372 -0.00496 -0.00454 D6 -3.13632 0.00001 -0.00091 -0.00348 -0.00438 -3.14070 D7 3.13830 -0.00004 -0.00003 -0.00248 -0.00251 3.13579 D8 0.00156 -0.00003 0.00030 -0.00223 -0.00193 -0.00037 D9 0.00056 0.00003 -0.00061 0.00307 0.00250 0.00305 D10 -3.13072 -0.00016 0.00287 0.00435 0.00716 -3.12356 D11 -3.13993 0.00010 0.00032 0.00556 0.00592 -3.13401 D12 0.01198 -0.00009 0.00380 0.00684 0.01058 0.02256 D13 0.00548 0.00001 -0.00254 -0.00555 -0.00811 -0.00262 D14 3.13693 -0.00025 -0.02076 -0.01015 -0.03108 3.10585 D15 3.13644 0.00020 -0.00616 -0.00690 -0.01302 3.12342 D16 -0.01529 -0.00006 -0.02437 -0.01149 -0.03599 -0.05128 D17 -0.44311 -0.00006 -0.01152 -0.02014 -0.03175 -0.47485 D18 -2.58491 -0.00012 -0.01269 -0.02048 -0.03337 -2.61828 D19 1.61325 0.00008 -0.01170 -0.02031 -0.03202 1.58123 D20 2.70906 -0.00026 -0.00794 -0.01880 -0.02690 2.68216 D21 0.56726 -0.00032 -0.00911 -0.01914 -0.02852 0.53874 D22 -1.51777 -0.00012 -0.00813 -0.01897 -0.02717 -1.54493 D23 -0.00867 -0.00005 0.00384 0.00346 0.00730 -0.00137 D24 3.13052 -0.00004 -0.00246 0.00473 0.00228 3.13280 D25 -3.14082 0.00019 0.02082 0.00772 0.02855 -3.11227 D26 -0.00163 0.00020 0.01453 0.00899 0.02353 0.02190 D27 -2.12862 0.00043 0.04877 0.04183 0.09091 -2.03771 D28 -0.00438 0.00057 0.05295 0.04017 0.09322 0.08884 D29 2.02700 0.00035 0.04599 0.04175 0.08770 2.11470 D30 1.00309 0.00017 0.03101 0.03736 0.06857 1.07166 D31 3.12733 0.00032 0.03520 0.03571 0.07088 -3.08498 D32 -1.12448 0.00009 0.02823 0.03728 0.06536 -1.05911 D33 0.00571 0.00005 -0.00194 0.00119 -0.00074 0.00498 D34 -3.14074 0.00003 -0.00227 0.00095 -0.00132 3.14113 D35 -3.13348 0.00005 0.00434 -0.00008 0.00427 -3.12921 D36 0.00325 0.00003 0.00401 -0.00032 0.00369 0.00695 D37 -0.94854 0.00023 0.01359 0.02151 0.03514 -0.91339 D38 1.05959 -0.00023 0.01080 0.01292 0.02371 1.08330 D39 -3.11410 0.00023 0.01425 0.01911 0.03337 -3.08074 D40 -1.10597 -0.00023 0.01146 0.01051 0.02193 -1.08404 D41 1.16071 0.00023 0.01295 0.02293 0.03580 1.19651 D42 -3.11435 -0.00024 0.01016 0.01433 0.02437 -3.08998 D43 -0.63703 0.00027 -0.04249 -0.03130 -0.07337 -0.71040 D44 1.52121 0.00041 -0.03999 -0.03423 -0.07416 1.44705 D45 -2.75761 0.00052 -0.03734 -0.03184 -0.06884 -2.82645 D46 1.03879 -0.00033 0.01183 0.00297 0.01441 1.05320 D47 -0.90919 -0.00071 0.00974 0.00196 0.01167 -0.89752 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.173895 0.001800 NO RMS Displacement 0.037304 0.001200 NO Predicted change in Energy=-1.000789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864554 -1.039081 0.143874 2 6 0 1.609780 -1.398251 0.632145 3 6 0 0.528756 -0.497274 0.570998 4 6 0 0.723604 0.774177 0.007120 5 6 0 1.993966 1.126347 -0.483166 6 6 0 3.059158 0.230226 -0.414211 7 1 0 -0.905004 -2.022196 1.092674 8 1 0 3.692519 -1.744335 0.194867 9 1 0 1.462514 -2.387891 1.061839 10 6 0 -0.783977 -0.923464 1.128098 11 6 0 -0.366579 1.800284 -0.151287 12 1 0 2.146957 2.109039 -0.928894 13 1 0 4.037631 0.513625 -0.797222 14 1 0 -0.542384 2.020636 -1.227409 15 16 0 -2.182364 -0.136452 0.257715 16 8 0 -1.627022 1.445389 0.419588 17 8 0 -2.139337 -0.566766 -1.139173 18 1 0 -0.121220 2.742896 0.385084 19 1 0 -0.853894 -0.636364 2.197482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393510 0.000000 3 C 2.435558 1.408585 0.000000 4 C 2.808964 2.428047 1.404461 0.000000 5 C 2.416647 2.786595 2.427806 1.406493 0.000000 6 C 1.400168 2.418160 2.811196 2.434793 1.393708 7 H 4.009526 2.631640 2.157128 3.413282 4.560769 8 H 1.088811 2.156105 3.421408 3.897770 3.403766 9 H 2.151201 1.088903 2.165008 3.414249 3.875480 10 C 3.780720 2.490274 1.488377 2.532070 3.809837 11 C 4.311535 3.840624 2.569454 1.505486 2.477197 12 H 3.402417 3.876402 3.414838 2.164235 1.089846 13 H 2.161635 3.404824 3.899506 3.420180 2.156531 14 H 4.780116 4.447307 3.274367 2.163434 2.790470 15 S 5.128263 4.014062 2.752910 3.055600 4.425527 16 O 5.140318 4.313741 2.905898 2.479132 3.745438 17 O 5.187313 4.229044 3.169895 3.362818 4.514550 18 H 4.824560 4.495164 3.309945 2.175417 2.800197 19 H 4.266889 3.016694 2.139280 3.045621 4.289910 6 7 8 9 10 6 C 0.000000 7 H 4.801946 0.000000 8 H 2.161252 4.692599 0.000000 9 H 3.403312 2.395792 2.477646 0.000000 10 C 4.298768 1.105945 4.645834 2.682472 0.000000 11 C 3.777550 4.055699 5.400039 4.728432 3.038067 12 H 2.151034 5.519810 4.301173 4.965265 4.692298 13 H 1.088312 5.867856 2.490326 4.301875 5.387020 14 H 4.103409 4.675336 5.842284 5.356807 3.778161 15 S 5.297121 2.425868 6.091263 4.358982 1.825497 16 O 4.912446 3.605343 6.206638 4.965053 2.612312 17 O 5.308965 2.936494 6.097284 4.597203 2.665474 18 H 4.131245 4.880687 5.892031 5.412133 3.799146 19 H 4.783711 1.773060 5.089984 3.118217 1.109457 11 12 13 14 15 11 C 0.000000 12 H 2.649125 0.000000 13 H 4.633550 2.477364 0.000000 14 H 1.112431 2.707301 4.840731 0.000000 15 S 2.686132 5.019292 6.342226 3.090009 0.000000 16 O 1.428484 4.062235 5.868314 2.054252 1.684288 17 O 3.117935 5.057317 6.280056 3.041824 1.462299 18 H 1.111940 2.696839 4.864518 1.816363 3.543329 19 H 3.419276 5.129968 5.849593 4.345867 2.403630 16 17 18 19 16 O 0.000000 17 O 2.596338 0.000000 18 H 1.988003 4.165335 0.000000 19 H 2.844702 3.576377 3.903972 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.923182 -0.870277 0.146229 2 6 0 -1.690304 -1.440532 -0.164725 3 6 0 -0.542659 -0.637374 -0.312907 4 6 0 -0.648341 0.752441 -0.140406 5 6 0 -1.897355 1.317668 0.173768 6 6 0 -3.028662 0.515820 0.313796 7 1 0 0.776571 -2.344067 -0.318605 8 1 0 -3.803289 -1.501126 0.260028 9 1 0 -1.612632 -2.519370 -0.290367 10 6 0 0.744195 -1.295369 -0.668320 11 6 0 0.516202 1.702304 -0.230338 12 1 0 -1.981646 2.394836 0.316485 13 1 0 -3.989847 0.964321 0.557503 14 1 0 0.684731 2.207436 0.746361 15 16 0 2.180841 -0.392648 0.005164 16 8 0 1.756928 1.112190 -0.621403 17 8 0 2.072290 -0.402781 1.463393 18 1 0 0.358765 2.467640 -1.021467 19 1 0 0.860778 -1.330658 -1.771070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0968989 0.7513281 0.6292237 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6175516666 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003141 -0.002031 -0.000568 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779171421681E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 -0.000114938 0.000120670 0.000220120 2 6 -0.000063329 0.000126050 -0.000056089 3 6 0.000684117 -0.000520873 0.000380192 4 6 0.000307838 0.000717945 -0.000914379 5 6 0.000126027 -0.000187287 -0.000224559 6 6 -0.000087944 0.000077717 0.000040742 7 1 -0.000048237 -0.000165510 -0.000021083 8 1 -0.000047119 -0.000016540 -0.000038421 9 1 -0.000005703 0.000102122 -0.000006553 10 6 -0.000669489 0.000053192 -0.000016848 11 6 -0.000280313 -0.000412162 0.000538838 12 1 0.000062683 0.000015798 0.000138290 13 1 -0.000019049 0.000023147 0.000034918 14 1 -0.000020029 -0.000135090 0.000504299 15 16 -0.000117636 -0.000672148 0.000740065 16 8 0.000238248 0.001038633 -0.000779991 17 8 0.000007542 0.000290818 -0.000263457 18 1 -0.000113961 -0.000262166 -0.000236614 19 1 0.000161294 -0.000194316 -0.000039470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038633 RMS 0.000350281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609912 RMS 0.000182703 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 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 4.3880D-01 7.9763D-01 Trust test= 1.24D+00 RLast= 2.66D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00698 0.01253 0.01612 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02600 0.04428 0.05739 0.05953 0.06788 Eigenvalues --- 0.07117 0.10054 0.10783 0.12163 0.12315 Eigenvalues --- 0.14769 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19681 0.21364 0.22000 0.22727 0.23098 Eigenvalues --- 0.24517 0.24667 0.31818 0.32507 0.32752 Eigenvalues --- 0.33173 0.33438 0.34851 0.34898 0.34947 Eigenvalues --- 0.35007 0.35055 0.38019 0.41511 0.41545 Eigenvalues --- 0.42946 0.44536 0.45835 0.46292 0.55662 Eigenvalues --- 0.92014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.68924937D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27333 -0.20302 -0.07031 Iteration 1 RMS(Cart)= 0.04095258 RMS(Int)= 0.00123451 Iteration 2 RMS(Cart)= 0.00144536 RMS(Int)= 0.00037672 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00037672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 -0.00004 -0.00088 -0.00082 2.63253 R2 2.64593 0.00001 -0.00027 0.00012 0.00001 2.64595 R3 2.05755 -0.00003 0.00004 -0.00022 -0.00018 2.05737 R4 2.66184 -0.00035 0.00058 -0.00101 -0.00049 2.66135 R5 2.05773 -0.00009 0.00010 -0.00028 -0.00018 2.05755 R6 2.65405 0.00058 -0.00010 -0.00099 -0.00135 2.65270 R7 2.81263 0.00061 -0.00093 0.00210 0.00142 2.81404 R8 2.65789 0.00001 0.00013 -0.00016 -0.00013 2.65776 R9 2.84496 -0.00005 0.00134 -0.00071 0.00029 2.84525 R10 2.63373 -0.00018 0.00010 -0.00091 -0.00075 2.63297 R11 2.05951 -0.00003 0.00006 -0.00010 -0.00004 2.05947 R12 2.05661 -0.00002 0.00001 -0.00016 -0.00015 2.05646 R13 2.08993 0.00017 0.00018 0.00095 0.00113 2.09107 R14 3.44969 0.00003 -0.00155 -0.00150 -0.00275 3.44694 R15 2.09657 -0.00010 0.00076 0.00044 0.00120 2.09777 R16 2.10219 -0.00051 0.00043 -0.00044 -0.00002 2.10217 R17 2.69944 -0.00047 0.00119 -0.00345 -0.00252 2.69692 R18 2.10126 -0.00036 0.00008 -0.00043 -0.00036 2.10091 R19 3.18284 0.00044 0.00448 0.00322 0.00775 3.19060 R20 2.76334 0.00017 0.00015 0.00099 0.00113 2.76448 A1 2.09262 0.00012 -0.00011 0.00020 0.00015 2.09277 A2 2.09597 -0.00009 0.00002 -0.00020 -0.00021 2.09576 A3 2.09459 -0.00004 0.00009 0.00000 0.00006 2.09465 A4 2.10711 0.00000 0.00030 0.00027 0.00039 2.10751 A5 2.08782 0.00003 -0.00034 0.00009 -0.00016 2.08766 A6 2.08824 -0.00003 0.00004 -0.00036 -0.00023 2.08801 A7 2.08290 -0.00006 -0.00025 -0.00061 -0.00081 2.08209 A8 2.06858 0.00010 -0.00170 -0.00226 -0.00325 2.06533 A9 2.13160 -0.00004 0.00193 0.00282 0.00399 2.13559 A10 2.08511 -0.00002 -0.00019 0.00092 0.00101 2.08612 A11 2.16375 -0.00032 0.00131 -0.00126 -0.00136 2.16238 A12 2.03389 0.00035 -0.00123 0.00030 0.00007 2.03396 A13 2.10839 -0.00008 0.00038 -0.00055 -0.00042 2.10797 A14 2.08878 0.00007 -0.00026 0.00034 0.00020 2.08898 A15 2.08599 0.00001 -0.00013 0.00023 0.00022 2.08622 A16 2.09022 0.00004 -0.00012 -0.00024 -0.00034 2.08988 A17 2.09589 0.00000 0.00012 0.00014 0.00025 2.09614 A18 2.09706 -0.00004 0.00000 0.00010 0.00009 2.09715 A19 1.94874 0.00001 -0.00086 -0.00238 -0.00311 1.94563 A20 1.95381 0.00003 0.00312 0.00762 0.01025 1.96406 A21 1.92012 -0.00010 -0.00055 -0.00390 -0.00432 1.91580 A22 1.90626 0.00006 -0.00086 -0.00122 -0.00182 1.90444 A23 1.85570 -0.00005 0.00064 -0.00076 -0.00018 1.85552 A24 1.87521 0.00005 -0.00166 0.00029 -0.00133 1.87388 A25 1.92969 -0.00013 -0.00011 -0.00312 -0.00290 1.92679 A26 2.01260 0.00057 -0.00191 -0.00620 -0.01007 2.00254 A27 1.94684 -0.00002 -0.00021 0.00443 0.00478 1.95162 A28 1.87167 -0.00020 0.00182 0.00686 0.00932 1.88100 A29 1.91090 0.00001 0.00102 -0.00020 0.00070 1.91160 A30 1.78497 -0.00025 -0.00043 -0.00134 -0.00119 1.78377 A31 1.67750 0.00014 0.00275 -0.00292 -0.00107 1.67643 A32 1.88185 0.00013 0.00068 0.00070 0.00126 1.88310 A33 1.93744 -0.00038 -0.00425 -0.00651 -0.01055 1.92689 A34 2.07814 -0.00015 -0.00485 -0.01536 -0.02167 2.05646 D1 0.00053 -0.00007 0.00130 -0.00018 0.00110 0.00163 D2 3.13760 -0.00001 0.00029 0.00113 0.00142 3.13902 D3 -3.13979 -0.00003 0.00054 0.00032 0.00085 -3.13894 D4 -0.00273 0.00003 -0.00046 0.00163 0.00117 -0.00155 D5 -0.00454 0.00000 -0.00144 -0.00038 -0.00183 -0.00637 D6 -3.14070 -0.00001 -0.00126 -0.00159 -0.00284 3.13965 D7 3.13579 -0.00004 -0.00069 -0.00088 -0.00158 3.13421 D8 -0.00037 -0.00005 -0.00051 -0.00209 -0.00259 -0.00296 D9 0.00305 0.00007 0.00064 0.00136 0.00203 0.00509 D10 -3.12356 0.00003 0.00216 0.00474 0.00688 -3.11667 D11 -3.13401 0.00001 0.00164 0.00005 0.00171 -3.13230 D12 0.02256 -0.00003 0.00316 0.00342 0.00656 0.02913 D13 -0.00262 -0.00001 -0.00240 -0.00197 -0.00439 -0.00702 D14 3.10585 0.00006 -0.00998 -0.00363 -0.01370 3.09215 D15 3.12342 0.00004 -0.00400 -0.00552 -0.00951 3.11391 D16 -0.05128 0.00010 -0.01158 -0.00718 -0.01882 -0.07011 D17 -0.47485 -0.00006 -0.00950 -0.03445 -0.04405 -0.51891 D18 -2.61828 -0.00016 -0.01003 -0.03669 -0.04690 -2.66518 D19 1.58123 -0.00018 -0.00959 -0.03937 -0.04894 1.53230 D20 2.68216 -0.00010 -0.00792 -0.03094 -0.03900 2.64316 D21 0.53874 -0.00020 -0.00845 -0.03318 -0.04185 0.49689 D22 -1.54493 -0.00022 -0.00801 -0.03586 -0.04388 -1.58882 D23 -0.00137 -0.00006 0.00227 0.00144 0.00371 0.00234 D24 3.13280 0.00008 0.00045 0.00403 0.00446 3.13727 D25 -3.11227 -0.00011 0.00929 0.00301 0.01238 -3.09989 D26 0.02190 0.00003 0.00747 0.00560 0.01313 0.03503 D27 -2.03771 0.00002 0.02834 0.06283 0.09148 -1.94623 D28 0.08884 0.00007 0.02927 0.06492 0.09419 0.18303 D29 2.11470 0.00011 0.02726 0.06221 0.08932 2.20402 D30 1.07166 0.00008 0.02096 0.06123 0.08244 1.15410 D31 -3.08498 0.00013 0.02189 0.06332 0.08515 -2.99983 D32 -1.05911 0.00017 0.01988 0.06061 0.08028 -0.97883 D33 0.00498 0.00006 -0.00034 -0.00026 -0.00058 0.00440 D34 3.14113 0.00007 -0.00052 0.00095 0.00043 3.14156 D35 -3.12921 -0.00008 0.00148 -0.00284 -0.00133 -3.13054 D36 0.00695 -0.00007 0.00130 -0.00163 -0.00032 0.00662 D37 -0.91339 0.00021 0.01058 0.02046 0.03115 -0.88224 D38 1.08330 -0.00012 0.00725 0.01241 0.01964 1.10294 D39 -3.08074 0.00013 0.01014 0.01909 0.02932 -3.05142 D40 -1.08404 -0.00019 0.00681 0.01105 0.01780 -1.06624 D41 1.19651 0.00013 0.01071 0.02045 0.03116 1.22767 D42 -3.08998 -0.00019 0.00739 0.01240 0.01964 -3.07034 D43 -0.71040 0.00008 -0.02309 -0.07455 -0.09719 -0.80759 D44 1.44705 0.00015 -0.02313 -0.07755 -0.10071 1.34634 D45 -2.82645 -0.00003 -0.02149 -0.07572 -0.09684 -2.92329 D46 1.05320 -0.00022 0.00479 0.03265 0.03678 1.08998 D47 -0.89752 -0.00033 0.00389 0.03496 0.03868 -0.85885 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.184568 0.001800 NO RMS Displacement 0.040971 0.001200 NO Predicted change in Energy=-2.879851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870836 -1.034026 0.154570 2 6 0 1.612979 -1.398840 0.629304 3 6 0 0.529815 -0.501275 0.562152 4 6 0 0.726091 0.771519 0.003598 5 6 0 2.000300 1.131283 -0.470736 6 6 0 3.067475 0.238696 -0.394973 7 1 0 -0.913197 -2.031432 1.036337 8 1 0 3.699945 -1.737475 0.209655 9 1 0 1.464836 -2.390612 1.053500 10 6 0 -0.783093 -0.935363 1.114732 11 6 0 -0.370147 1.787904 -0.175789 12 1 0 2.154726 2.117269 -0.908580 13 1 0 4.049195 0.527616 -0.765106 14 1 0 -0.588657 1.935818 -1.256464 15 16 0 -2.191221 -0.107119 0.303367 16 8 0 -1.597483 1.463925 0.476467 17 8 0 -2.192249 -0.499536 -1.105917 18 1 0 -0.108413 2.764085 0.287415 19 1 0 -0.834079 -0.691895 2.196594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393077 0.000000 3 C 2.435226 1.408324 0.000000 4 C 2.807617 2.426630 1.403749 0.000000 5 C 2.416072 2.785970 2.427845 1.406425 0.000000 6 C 1.400174 2.417897 2.811292 2.434098 1.393310 7 H 4.011388 2.635795 2.156041 3.407396 4.556589 8 H 1.088713 2.155506 3.420843 3.896321 3.403160 9 H 2.150636 1.088807 2.164551 3.412786 3.874760 10 C 3.779264 2.488295 1.489128 2.534896 3.812087 11 C 4.310034 3.838789 2.568040 1.505642 2.477330 12 H 3.402024 3.875770 3.414698 2.164280 1.089827 13 H 2.161727 3.404521 3.899522 3.419564 2.156164 14 H 4.772744 4.418514 3.240026 2.161461 2.822648 15 S 5.148370 4.030722 2.761587 3.061466 4.438662 16 O 5.129255 4.304167 2.897370 2.470229 3.735223 17 O 5.244935 4.277792 3.192506 3.370952 4.543181 18 H 4.828998 4.517745 3.338471 2.178823 2.772635 19 H 4.244209 2.990696 2.137275 3.063485 4.297945 6 7 8 9 10 6 C 0.000000 7 H 4.800820 0.000000 8 H 2.161214 4.695838 0.000000 9 H 3.402908 2.405066 2.476767 0.000000 10 C 4.299360 1.106544 4.643294 2.678560 0.000000 11 C 3.776947 4.043696 5.398380 4.726342 3.041735 12 H 2.150799 5.514215 4.300837 4.964544 4.695011 13 H 1.088232 5.866793 2.490536 4.301429 5.387495 14 H 4.121855 4.593619 5.833926 5.317026 3.728814 15 S 5.316121 2.423546 6.113320 4.375362 1.824041 16 O 4.901268 3.605444 6.195393 4.956634 2.612891 17 O 5.358650 2.927787 6.162887 4.649035 2.665886 18 H 4.114548 4.919912 5.896921 5.443610 3.850397 19 H 4.775389 1.773927 5.059500 3.078525 1.110091 11 12 13 14 15 11 C 0.000000 12 H 2.649612 0.000000 13 H 4.633164 2.477216 0.000000 14 H 1.112422 2.771299 4.871770 0.000000 15 S 2.671519 5.030305 6.362965 3.029005 0.000000 16 O 1.427150 4.052689 5.856890 2.059967 1.688392 17 O 3.068807 5.077677 6.334574 2.919781 1.462899 18 H 1.111751 2.640184 4.836869 1.816651 3.547133 19 H 3.463067 5.144556 5.839970 4.346115 2.401688 16 17 18 19 16 O 0.000000 17 O 2.590920 0.000000 18 H 1.985821 4.115211 0.000000 19 H 2.861675 3.576061 4.014392 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.935467 -0.863688 0.144272 2 6 0 -1.700797 -1.442011 -0.141729 3 6 0 -0.548159 -0.645423 -0.284033 4 6 0 -0.651250 0.745867 -0.128486 5 6 0 -1.902622 1.320449 0.157788 6 6 0 -3.038691 0.524924 0.291209 7 1 0 0.773017 -2.348146 -0.222830 8 1 0 -3.819038 -1.490157 0.254430 9 1 0 -1.625534 -2.522538 -0.252622 10 6 0 0.737552 -1.316586 -0.621661 11 6 0 0.521478 1.687639 -0.197280 12 1 0 -1.984985 2.399911 0.283092 13 1 0 -4.001953 0.980174 0.512844 14 1 0 0.723476 2.129045 0.803640 15 16 0 2.188723 -0.391933 -0.016477 16 8 0 1.733793 1.098514 -0.666302 17 8 0 2.120138 -0.353694 1.444313 18 1 0 0.354824 2.501850 -0.935708 19 1 0 0.836923 -1.404796 -1.723771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1197997 0.7470751 0.6254927 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6071424362 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006029 -0.002086 -0.000118 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779362209796E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239937 0.000097233 0.000071323 2 6 -0.000025320 -0.000251138 0.000169505 3 6 0.000128517 -0.000614809 0.000542574 4 6 0.000562798 0.001225094 -0.001381727 5 6 0.000056422 -0.000037429 -0.000230403 6 6 0.000208958 -0.000034336 0.000082036 7 1 -0.000036061 -0.000081467 -0.000027719 8 1 0.000031399 -0.000032619 -0.000030468 9 1 0.000013486 0.000017256 0.000047196 10 6 -0.000607389 -0.000285387 0.000108744 11 6 0.000245890 0.000105703 0.000826176 12 1 0.000024642 0.000004147 0.000084476 13 1 0.000030395 -0.000004963 -0.000002209 14 1 -0.000052114 0.000071461 0.000395057 15 16 -0.000205286 -0.000437466 0.001160706 16 8 -0.000680051 0.000567536 -0.001027097 17 8 -0.000024610 0.000220148 -0.000357592 18 1 -0.000012234 -0.000290286 -0.000271712 19 1 0.000100621 -0.000238677 -0.000158865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381727 RMS 0.000417608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001308742 RMS 0.000238274 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 9 10 11 DE= -1.91D-05 DEPred=-2.88D-05 R= 6.62D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 7.3797D-01 9.2633D-01 Trust test= 6.62D-01 RLast= 3.09D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00421 0.01224 0.01617 0.01758 Eigenvalues --- 0.02016 0.02096 0.02119 0.02121 0.02137 Eigenvalues --- 0.02601 0.04210 0.05136 0.05978 0.06785 Eigenvalues --- 0.07138 0.10144 0.10885 0.12076 0.12266 Eigenvalues --- 0.14574 0.15991 0.16001 0.16003 0.16012 Eigenvalues --- 0.19396 0.21349 0.22000 0.22747 0.23115 Eigenvalues --- 0.24460 0.24713 0.31210 0.32524 0.32768 Eigenvalues --- 0.33193 0.33611 0.34728 0.34892 0.34927 Eigenvalues --- 0.35002 0.35046 0.38088 0.41191 0.41596 Eigenvalues --- 0.42911 0.44476 0.45833 0.46329 0.56730 Eigenvalues --- 0.92087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.77538436D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40722 1.21567 -0.83468 0.21179 Iteration 1 RMS(Cart)= 0.00745384 RMS(Int)= 0.00017381 Iteration 2 RMS(Cart)= 0.00005399 RMS(Int)= 0.00016646 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 0.00032 0.00097 -0.00128 -0.00026 2.63228 R2 2.64595 0.00014 0.00013 -0.00104 -0.00083 2.64511 R3 2.05737 0.00004 0.00027 -0.00026 0.00000 2.05737 R4 2.66135 0.00025 0.00192 -0.00231 -0.00043 2.66092 R5 2.05755 0.00000 0.00037 -0.00048 -0.00012 2.05743 R6 2.65270 0.00131 0.00134 -0.00020 0.00099 2.65369 R7 2.81404 0.00080 -0.00073 -0.00062 -0.00129 2.81276 R8 2.65776 0.00022 0.00068 -0.00081 -0.00017 2.65759 R9 2.84525 0.00031 0.00156 -0.00034 0.00108 2.84633 R10 2.63297 0.00028 0.00090 -0.00093 0.00000 2.63297 R11 2.05947 -0.00003 0.00022 -0.00021 0.00001 2.05949 R12 2.05646 0.00003 0.00018 -0.00023 -0.00004 2.05642 R13 2.09107 0.00009 -0.00002 0.00080 0.00078 2.09185 R14 3.44694 0.00019 -0.00102 -0.00163 -0.00252 3.44442 R15 2.09777 -0.00021 0.00077 -0.00015 0.00062 2.09839 R16 2.10217 -0.00036 0.00016 -0.00087 -0.00071 2.10146 R17 2.69692 0.00040 0.00320 -0.00170 0.00142 2.69834 R18 2.10091 -0.00037 0.00033 -0.00080 -0.00046 2.10044 R19 3.19060 0.00037 0.00301 0.00123 0.00429 3.19489 R20 2.76448 0.00029 -0.00050 0.00016 -0.00034 2.76414 A1 2.09277 0.00012 -0.00017 0.00025 0.00010 2.09287 A2 2.09576 -0.00005 0.00005 -0.00039 -0.00035 2.09541 A3 2.09465 -0.00007 0.00012 0.00014 0.00025 2.09490 A4 2.10751 -0.00001 0.00024 0.00008 0.00023 2.10774 A5 2.08766 0.00000 -0.00052 0.00019 -0.00029 2.08738 A6 2.08801 0.00001 0.00027 -0.00027 0.00005 2.08806 A7 2.08209 -0.00013 -0.00024 0.00011 -0.00009 2.08200 A8 2.06533 0.00002 -0.00031 -0.00142 -0.00136 2.06397 A9 2.13559 0.00011 0.00057 0.00129 0.00145 2.13703 A10 2.08612 -0.00012 -0.00059 -0.00011 -0.00059 2.08553 A11 2.16238 -0.00051 0.00240 -0.00067 0.00107 2.16345 A12 2.03396 0.00063 -0.00189 0.00101 -0.00041 2.03355 A13 2.10797 0.00002 0.00077 -0.00025 0.00039 2.10837 A14 2.08898 0.00000 -0.00038 0.00034 0.00002 2.08900 A15 2.08622 -0.00002 -0.00040 -0.00007 -0.00041 2.08581 A16 2.08988 0.00011 0.00000 -0.00007 -0.00006 2.08982 A17 2.09614 -0.00007 0.00017 0.00016 0.00033 2.09647 A18 2.09715 -0.00004 -0.00018 -0.00008 -0.00026 2.09689 A19 1.94563 0.00003 0.00093 -0.00264 -0.00162 1.94401 A20 1.96406 0.00009 -0.00047 0.00523 0.00447 1.96853 A21 1.91580 -0.00012 0.00183 -0.00237 -0.00045 1.91536 A22 1.90444 0.00005 -0.00097 -0.00163 -0.00245 1.90199 A23 1.85552 -0.00005 0.00083 -0.00072 0.00007 1.85559 A24 1.87388 -0.00002 -0.00220 0.00196 -0.00023 1.87364 A25 1.92679 -0.00006 0.00096 -0.00081 0.00025 1.92704 A26 2.00254 0.00042 0.00325 0.00309 0.00554 2.00808 A27 1.95162 -0.00002 -0.00305 -0.00014 -0.00294 1.94868 A28 1.88100 -0.00026 -0.00316 -0.00136 -0.00425 1.87674 A29 1.91160 -0.00007 0.00122 -0.00036 0.00080 1.91240 A30 1.78377 -0.00004 0.00074 -0.00050 0.00046 1.78424 A31 1.67643 0.00019 0.00540 0.00512 0.01010 1.68653 A32 1.88310 0.00005 0.00035 0.00081 0.00119 1.88429 A33 1.92689 -0.00040 -0.00181 -0.00650 -0.00820 1.91869 A34 2.05646 0.00015 0.00521 -0.00038 0.00429 2.06076 D1 0.00163 -0.00006 0.00135 -0.00241 -0.00107 0.00056 D2 3.13902 0.00001 -0.00077 -0.00053 -0.00131 3.13771 D3 -3.13894 -0.00003 0.00024 -0.00120 -0.00097 -3.13991 D4 -0.00155 0.00004 -0.00189 0.00067 -0.00121 -0.00276 D5 -0.00637 0.00001 -0.00174 0.00112 -0.00062 -0.00699 D6 3.13965 0.00001 -0.00085 -0.00050 -0.00134 3.13832 D7 3.13421 -0.00002 -0.00062 -0.00009 -0.00072 3.13349 D8 -0.00296 -0.00002 0.00027 -0.00170 -0.00143 -0.00440 D9 0.00509 0.00004 0.00048 0.00179 0.00229 0.00737 D10 -3.11667 0.00005 -0.00024 0.00305 0.00280 -3.11388 D11 -3.13230 -0.00002 0.00260 -0.00009 0.00253 -3.12977 D12 0.02913 -0.00002 0.00189 0.00117 0.00304 0.03216 D13 -0.00702 0.00002 -0.00190 0.00010 -0.00181 -0.00883 D14 3.09215 0.00012 -0.00676 0.00699 0.00017 3.09232 D15 3.11391 0.00001 -0.00114 -0.00125 -0.00238 3.11154 D16 -0.07011 0.00011 -0.00601 0.00565 -0.00040 -0.07051 D17 -0.51891 -0.00007 0.00882 -0.01818 -0.00942 -0.52833 D18 -2.66518 -0.00023 0.00975 -0.01793 -0.00829 -2.67347 D19 1.53230 -0.00019 0.01158 -0.02218 -0.01060 1.52170 D20 2.64316 -0.00006 0.00808 -0.01687 -0.00887 2.63429 D21 0.49689 -0.00022 0.00901 -0.01662 -0.00775 0.48914 D22 -1.58882 -0.00018 0.01084 -0.02086 -0.01005 -1.59887 D23 0.00234 -0.00006 0.00152 -0.00137 0.00015 0.00249 D24 3.13727 0.00005 -0.00070 0.00222 0.00151 3.13878 D25 -3.09989 -0.00014 0.00596 -0.00773 -0.00172 -3.10161 D26 0.03503 -0.00002 0.00374 -0.00415 -0.00036 0.03467 D27 -1.94623 -0.00004 -0.00810 0.00568 -0.00227 -1.94850 D28 0.18303 -0.00011 -0.00918 0.00550 -0.00366 0.17937 D29 2.20402 0.00011 -0.00823 0.00682 -0.00145 2.20258 D30 1.15410 0.00005 -0.01283 0.01237 -0.00035 1.15375 D31 -2.99983 -0.00002 -0.01391 0.01218 -0.00174 -3.00157 D32 -0.97883 0.00019 -0.01296 0.01350 0.00047 -0.97836 D33 0.00440 0.00005 0.00030 0.00076 0.00108 0.00547 D34 3.14156 0.00005 -0.00059 0.00238 0.00179 -3.13983 D35 -3.13054 -0.00006 0.00252 -0.00282 -0.00028 -3.13082 D36 0.00662 -0.00006 0.00163 -0.00120 0.00044 0.00706 D37 -0.88224 0.00031 0.00050 0.01595 0.01648 -0.86576 D38 1.10294 -0.00003 0.00080 0.01117 0.01197 1.11491 D39 -3.05142 0.00017 0.00034 0.01688 0.01725 -3.03417 D40 -1.06624 -0.00017 0.00064 0.01210 0.01273 -1.05351 D41 1.22767 0.00021 0.00104 0.01752 0.01852 1.24619 D42 -3.07034 -0.00013 0.00135 0.01274 0.01401 -3.05634 D43 -0.80759 0.00026 0.02106 -0.00111 0.02018 -0.78741 D44 1.34634 0.00028 0.02212 -0.00109 0.02106 1.36740 D45 -2.92329 0.00009 0.02257 -0.00225 0.02051 -2.90278 D46 1.08998 -0.00036 -0.01537 -0.00971 -0.02535 1.06463 D47 -0.85885 -0.00039 -0.01775 -0.01117 -0.02892 -0.88776 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.041639 0.001800 NO RMS Displacement 0.007450 0.001200 NO Predicted change in Energy=-4.770341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872152 -1.032948 0.156950 2 6 0 1.613479 -1.398569 0.628487 3 6 0 0.530218 -0.501565 0.560135 4 6 0 0.726605 0.771419 0.000736 5 6 0 2.001765 1.131269 -0.470707 6 6 0 3.069434 0.239550 -0.391759 7 1 0 -0.912242 -2.032850 1.025771 8 1 0 3.701306 -1.736187 0.214036 9 1 0 1.464914 -2.390944 1.050962 10 6 0 -0.781312 -0.937129 1.112989 11 6 0 -0.369100 1.788896 -0.180520 12 1 0 2.157205 2.117409 -0.907857 13 1 0 4.052069 0.529788 -0.758351 14 1 0 -0.585016 1.937989 -1.261165 15 16 0 -2.194386 -0.106079 0.316223 16 8 0 -1.602570 1.470652 0.464597 17 8 0 -2.214284 -0.500788 -1.092096 18 1 0 -0.104854 2.763349 0.284302 19 1 0 -0.827725 -0.702717 2.197390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392941 0.000000 3 C 2.435073 1.408099 0.000000 4 C 2.807759 2.426822 1.404273 0.000000 5 C 2.415649 2.785511 2.427804 1.406336 0.000000 6 C 1.399733 2.417466 2.811223 2.434294 1.393310 7 H 4.009526 2.634277 2.154610 3.405943 4.554397 8 H 1.088716 2.155175 3.420509 3.896464 3.402883 9 H 2.150286 1.088744 2.164329 3.413007 3.874231 10 C 3.777697 2.486503 1.488447 2.535756 3.812070 11 C 4.310731 3.839928 2.569738 1.506215 2.477435 12 H 3.401428 3.875319 3.414837 2.164219 1.089833 13 H 2.161510 3.404204 3.899427 3.419548 2.155984 14 H 4.773838 4.420044 3.242269 2.161858 2.822598 15 S 5.153083 4.033346 2.763941 3.066224 4.444994 16 O 5.136710 4.313034 2.906467 2.475712 3.739145 17 O 5.264517 4.291642 3.203461 3.385502 4.563420 18 H 4.826039 4.515827 3.337523 2.177043 2.769760 19 H 4.238105 2.984148 2.136603 3.068274 4.299797 6 7 8 9 10 6 C 0.000000 7 H 4.798640 0.000000 8 H 2.160969 4.693800 0.000000 9 H 3.402268 2.404109 2.476006 0.000000 10 C 4.298499 1.106958 4.641173 2.676371 0.000000 11 C 3.777382 4.044241 5.399083 4.727708 3.045373 12 H 2.150553 5.512266 4.300360 4.964020 4.695626 13 H 1.088209 5.864691 2.490625 4.300891 5.386589 14 H 4.122568 4.593988 5.835096 5.318629 3.733824 15 S 5.322453 2.420703 6.117752 4.376178 1.822706 16 O 4.906790 3.614692 6.203040 4.966408 2.625315 17 O 5.381101 2.920255 6.182750 4.658529 2.665746 18 H 4.111293 4.919876 5.893863 5.442304 3.851993 19 H 4.772778 1.774567 5.051126 3.069299 1.110418 11 12 13 14 15 11 C 0.000000 12 H 2.649369 0.000000 13 H 4.633140 2.476571 0.000000 14 H 1.112044 2.770702 4.872208 0.000000 15 S 2.677565 5.037720 6.370027 3.042440 0.000000 16 O 1.427902 4.054360 5.861380 2.057201 1.690663 17 O 3.078689 5.098903 6.359297 2.937811 1.462721 18 H 1.111505 2.637308 4.832797 1.816657 3.549758 19 H 3.474612 5.148347 5.836768 4.358192 2.400527 16 17 18 19 16 O 0.000000 17 O 2.585355 0.000000 18 H 1.986637 4.122955 0.000000 19 H 2.885565 3.575478 4.024433 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938323 -0.865147 0.143700 2 6 0 -1.702480 -1.442790 -0.137911 3 6 0 -0.550364 -0.645715 -0.279480 4 6 0 -0.654638 0.746119 -0.124852 5 6 0 -1.907384 1.319420 0.157526 6 6 0 -3.043246 0.523147 0.288210 7 1 0 0.771170 -2.345920 -0.207400 8 1 0 -3.821444 -1.492519 0.252346 9 1 0 -1.626066 -2.523491 -0.245672 10 6 0 0.734455 -1.317719 -0.615824 11 6 0 0.516932 1.690296 -0.192947 12 1 0 -1.991555 2.398984 0.280779 13 1 0 -4.007617 0.978233 0.505201 14 1 0 0.715810 2.134328 0.807016 15 16 0 2.190309 -0.393264 -0.025797 16 8 0 1.736221 1.108632 -0.655444 17 8 0 2.139874 -0.357186 1.435609 18 1 0 0.347305 2.501577 -0.933552 19 1 0 0.828987 -1.416199 -1.717819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1216633 0.7451927 0.6230436 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4373766760 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000539 -0.000646 -0.000298 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779647472404E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-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 0.000422015 -0.000169466 0.000078179 2 6 -0.000042513 -0.000364320 0.000204014 3 6 0.000310464 0.000072631 0.000113740 4 6 -0.000113558 0.000916293 -0.001031325 5 6 -0.000065782 0.000130218 -0.000197325 6 6 0.000296815 0.000195442 0.000000568 7 1 -0.000064500 -0.000084945 0.000053825 8 1 0.000071727 -0.000042718 -0.000035601 9 1 0.000015623 -0.000023757 0.000119827 10 6 -0.000826932 -0.000088836 0.000419990 11 6 -0.000150389 -0.000461895 0.000851260 12 1 -0.000000066 0.000017428 0.000036167 13 1 0.000058206 -0.000019177 -0.000050375 14 1 0.000084750 0.000084103 0.000169535 15 16 -0.000085841 0.001346704 0.000403232 16 8 0.000154147 -0.000819886 -0.000273536 17 8 -0.000001999 -0.000269296 -0.000415222 18 1 -0.000171781 -0.000131197 -0.000211918 19 1 0.000109615 -0.000287325 -0.000235035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346704 RMS 0.000369076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009398 RMS 0.000225507 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 9 10 11 12 DE= -2.85D-05 DEPred=-4.77D-05 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 1.2411D+00 2.1365D-01 Trust test= 5.98D-01 RLast= 7.12D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00688 0.01494 0.01618 0.01755 Eigenvalues --- 0.02019 0.02105 0.02119 0.02121 0.02139 Eigenvalues --- 0.02549 0.04430 0.05718 0.06313 0.06817 Eigenvalues --- 0.07164 0.10168 0.10929 0.12087 0.12297 Eigenvalues --- 0.14939 0.15990 0.16001 0.16003 0.16018 Eigenvalues --- 0.19542 0.21489 0.22001 0.22757 0.23098 Eigenvalues --- 0.24288 0.24690 0.32175 0.32586 0.32808 Eigenvalues --- 0.33196 0.33653 0.34862 0.34919 0.34998 Eigenvalues --- 0.35020 0.35906 0.38201 0.40580 0.41647 Eigenvalues --- 0.43928 0.45310 0.45841 0.46419 0.57751 Eigenvalues --- 0.92248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.40229224D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16896 0.10025 -0.32026 -0.29230 0.34335 Iteration 1 RMS(Cart)= 0.01155860 RMS(Int)= 0.00017499 Iteration 2 RMS(Cart)= 0.00008832 RMS(Int)= 0.00016011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 0.00056 0.00026 0.00066 0.00089 2.63316 R2 2.64511 0.00043 0.00058 -0.00005 0.00047 2.64558 R3 2.05737 0.00008 0.00001 0.00014 0.00015 2.05752 R4 2.66092 0.00052 -0.00005 0.00064 0.00062 2.66154 R5 2.05743 0.00007 -0.00006 0.00018 0.00011 2.05754 R6 2.65369 0.00061 0.00051 0.00046 0.00110 2.65479 R7 2.81276 0.00101 0.00232 0.00012 0.00231 2.81507 R8 2.65759 0.00023 0.00020 -0.00014 0.00009 2.65768 R9 2.84633 -0.00036 -0.00116 0.00018 -0.00080 2.84554 R10 2.63297 0.00040 -0.00001 0.00070 0.00067 2.63364 R11 2.05949 0.00000 0.00003 -0.00006 -0.00003 2.05945 R12 2.05642 0.00006 0.00002 0.00009 0.00010 2.05652 R13 2.09185 0.00009 0.00061 0.00003 0.00064 2.09249 R14 3.44442 0.00022 -0.00008 -0.00011 -0.00037 3.44405 R15 2.09839 -0.00029 0.00006 -0.00065 -0.00058 2.09780 R16 2.10146 -0.00017 -0.00094 0.00086 -0.00007 2.10139 R17 2.69834 -0.00035 -0.00156 0.00000 -0.00144 2.69691 R18 2.10044 -0.00024 -0.00024 -0.00034 -0.00058 2.09986 R19 3.19489 -0.00087 -0.00034 -0.00076 -0.00113 3.19376 R20 2.76414 0.00047 0.00008 0.00053 0.00061 2.76475 A1 2.09287 -0.00001 0.00023 -0.00026 -0.00004 2.09283 A2 2.09541 0.00004 -0.00023 0.00035 0.00013 2.09555 A3 2.09490 -0.00002 -0.00001 -0.00009 -0.00009 2.09481 A4 2.10774 -0.00005 -0.00009 0.00011 0.00009 2.10782 A5 2.08738 0.00003 0.00011 -0.00016 -0.00009 2.08729 A6 2.08806 0.00003 -0.00002 0.00005 0.00000 2.08807 A7 2.08200 -0.00004 -0.00033 0.00005 -0.00030 2.08170 A8 2.06397 0.00021 0.00065 -0.00127 -0.00089 2.06308 A9 2.13703 -0.00017 -0.00033 0.00120 0.00116 2.13819 A10 2.08553 0.00004 0.00060 -0.00028 0.00021 2.08573 A11 2.16345 -0.00042 -0.00168 -0.00064 -0.00163 2.16182 A12 2.03355 0.00039 0.00104 0.00096 0.00162 2.03517 A13 2.10837 0.00002 -0.00043 0.00036 0.00003 2.10840 A14 2.08900 -0.00002 0.00040 -0.00044 -0.00009 2.08892 A15 2.08581 0.00000 0.00003 0.00007 0.00006 2.08586 A16 2.08982 0.00004 -0.00001 0.00005 0.00004 2.08986 A17 2.09647 -0.00005 0.00015 -0.00032 -0.00016 2.09631 A18 2.09689 0.00000 -0.00014 0.00027 0.00013 2.09702 A19 1.94401 0.00010 -0.00001 -0.00144 -0.00146 1.94255 A20 1.96853 0.00000 0.00159 0.00270 0.00439 1.97291 A21 1.91536 -0.00011 -0.00068 -0.00093 -0.00166 1.91369 A22 1.90199 0.00002 -0.00082 -0.00036 -0.00127 1.90072 A23 1.85559 -0.00010 -0.00082 -0.00061 -0.00142 1.85417 A24 1.87364 0.00007 0.00062 0.00052 0.00117 1.87482 A25 1.92704 -0.00007 -0.00118 0.00079 -0.00049 1.92654 A26 2.00808 0.00045 0.00004 -0.00072 0.00016 2.00823 A27 1.94868 0.00000 0.00107 0.00000 0.00079 1.94948 A28 1.87674 -0.00018 -0.00013 0.00189 0.00145 1.87819 A29 1.91240 -0.00009 -0.00047 -0.00120 -0.00163 1.91078 A30 1.78424 -0.00013 0.00073 -0.00086 -0.00034 1.78389 A31 1.68653 -0.00011 -0.00042 0.00145 0.00135 1.68787 A32 1.88429 -0.00010 0.00000 -0.00033 -0.00035 1.88394 A33 1.91869 0.00010 -0.00198 -0.00020 -0.00228 1.91641 A34 2.06076 0.00035 -0.00118 -0.00113 -0.00175 2.05901 D1 0.00056 -0.00002 -0.00097 0.00026 -0.00070 -0.00014 D2 3.13771 0.00005 -0.00042 0.00057 0.00015 3.13786 D3 -3.13991 -0.00001 -0.00047 0.00068 0.00021 -3.13970 D4 -0.00276 0.00006 0.00007 0.00099 0.00107 -0.00170 D5 -0.00699 0.00001 0.00009 0.00139 0.00148 -0.00550 D6 3.13832 0.00002 -0.00045 0.00156 0.00111 3.13943 D7 3.13349 0.00000 -0.00041 0.00097 0.00057 3.13406 D8 -0.00440 0.00000 -0.00095 0.00114 0.00020 -0.00420 D9 0.00737 0.00000 0.00102 -0.00238 -0.00137 0.00600 D10 -3.11388 0.00007 0.00096 -0.00107 -0.00009 -3.11397 D11 -3.12977 -0.00007 0.00047 -0.00268 -0.00223 -3.13200 D12 0.03216 0.00000 0.00041 -0.00138 -0.00094 0.03122 D13 -0.00883 0.00002 -0.00019 0.00282 0.00264 -0.00618 D14 3.09232 0.00016 0.00517 0.00401 0.00926 3.10158 D15 3.11154 -0.00004 -0.00015 0.00143 0.00127 3.11281 D16 -0.07051 0.00009 0.00521 0.00262 0.00789 -0.06261 D17 -0.52833 -0.00005 -0.00781 -0.01272 -0.02049 -0.54882 D18 -2.67347 -0.00016 -0.00789 -0.01316 -0.02096 -2.69443 D19 1.52170 -0.00018 -0.00924 -0.01494 -0.02416 1.49754 D20 2.63429 0.00001 -0.00785 -0.01136 -0.01914 2.61515 D21 0.48914 -0.00010 -0.00794 -0.01180 -0.01961 0.46953 D22 -1.59887 -0.00012 -0.00929 -0.01358 -0.02281 -1.62168 D23 0.00249 -0.00003 -0.00069 -0.00120 -0.00189 0.00060 D24 3.13878 0.00004 0.00220 -0.00246 -0.00026 3.13851 D25 -3.10161 -0.00014 -0.00569 -0.00226 -0.00796 -3.10958 D26 0.03467 -0.00007 -0.00280 -0.00352 -0.00634 0.02834 D27 -1.94850 -0.00021 0.00257 0.00626 0.00865 -1.93985 D28 0.17937 -0.00018 0.00149 0.00885 0.01030 0.18967 D29 2.20258 -0.00005 0.00327 0.00725 0.01053 2.21311 D30 1.15375 -0.00009 0.00780 0.00739 0.01507 1.16882 D31 -3.00157 -0.00006 0.00672 0.00997 0.01672 -2.98485 D32 -0.97836 0.00008 0.00850 0.00837 0.01695 -0.96141 D33 0.00547 0.00001 0.00074 -0.00092 -0.00019 0.00529 D34 -3.13983 0.00001 0.00128 -0.00109 0.00018 -3.13964 D35 -3.13082 -0.00005 -0.00214 0.00034 -0.00181 -3.13263 D36 0.00706 -0.00006 -0.00160 0.00017 -0.00144 0.00562 D37 -0.86576 0.00012 0.00463 0.00947 0.01409 -0.85166 D38 1.11491 0.00016 0.00233 0.00974 0.01207 1.12698 D39 -3.03417 -0.00003 0.00413 0.00970 0.01385 -3.02033 D40 -1.05351 0.00001 0.00182 0.00997 0.01183 -1.04168 D41 1.24619 0.00004 0.00517 0.01033 0.01553 1.26172 D42 -3.05634 0.00008 0.00286 0.01060 0.01351 -3.04282 D43 -0.78741 -0.00010 -0.00417 -0.00945 -0.01392 -0.80132 D44 1.36740 -0.00002 -0.00580 -0.00747 -0.01333 1.35407 D45 -2.90278 -0.00025 -0.00605 -0.00848 -0.01474 -2.91752 D46 1.06463 0.00000 0.00075 0.00048 0.00139 1.06602 D47 -0.88776 0.00012 0.00153 0.00026 0.00180 -0.88597 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.045080 0.001800 NO RMS Displacement 0.011554 0.001200 NO Predicted change in Energy=-8.757297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876274 -1.029985 0.164362 2 6 0 1.616127 -1.397155 0.632129 3 6 0 0.530624 -0.502974 0.556053 4 6 0 0.726965 0.769538 -0.005889 5 6 0 2.002880 1.130273 -0.474754 6 6 0 3.072478 0.240947 -0.388980 7 1 0 -0.917005 -2.035677 1.001916 8 1 0 3.707017 -1.730975 0.227209 9 1 0 1.468524 -2.388153 1.058310 10 6 0 -0.782649 -0.941477 1.105733 11 6 0 -0.369271 1.786399 -0.183860 12 1 0 2.157864 2.115600 -0.913852 13 1 0 4.055771 0.531830 -0.753457 14 1 0 -0.595162 1.927439 -1.263507 15 16 0 -2.198707 -0.096460 0.329670 16 8 0 -1.595446 1.475400 0.476826 17 8 0 -2.236306 -0.482894 -1.080916 18 1 0 -0.099740 2.764592 0.269192 19 1 0 -0.822581 -0.725723 2.193941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393409 0.000000 3 C 2.435823 1.408426 0.000000 4 C 2.808344 2.427392 1.404855 0.000000 5 C 2.416195 2.786154 2.428496 1.406386 0.000000 6 C 1.399983 2.418057 2.812033 2.434666 1.393663 7 H 4.012715 2.638411 2.154902 3.404048 4.552968 8 H 1.088793 2.155740 3.421344 3.897128 3.403465 9 H 2.150703 1.088804 2.164674 3.413713 3.874937 10 C 3.779118 2.487182 1.489671 2.538151 3.814349 11 C 4.311246 3.839617 2.568757 1.505793 2.478350 12 H 3.401965 3.875949 3.415473 2.164197 1.089815 13 H 2.161682 3.404804 3.900294 3.419986 2.156425 14 H 4.778707 4.419973 3.238071 2.161101 2.829740 15 S 5.162773 4.041812 2.768709 3.069546 4.450315 16 O 5.135258 4.311600 2.905240 2.474843 3.737990 17 O 5.290416 4.314121 3.214961 3.391938 4.576072 18 H 4.823533 4.516200 3.340156 2.177005 2.765043 19 H 4.230047 2.972773 2.136226 3.078336 4.306958 6 7 8 9 10 6 C 0.000000 7 H 4.799332 0.000000 8 H 2.161205 4.698361 0.000000 9 H 3.402864 2.412087 2.476583 0.000000 10 C 4.300500 1.107295 4.642436 2.676359 0.000000 11 C 3.778377 4.039102 5.399724 4.727299 3.045528 12 H 2.150891 5.509817 4.300934 4.964715 4.697985 13 H 1.088265 5.865315 2.490707 4.301470 5.388648 14 H 4.130452 4.576245 5.840803 5.317327 3.725470 15 S 5.330637 2.419760 6.128598 4.385356 1.822511 16 O 4.905406 3.614369 6.201553 4.965186 2.626301 17 O 5.402399 2.913740 6.212245 4.683168 2.665492 18 H 4.106695 4.924165 5.890949 5.443614 3.860197 19 H 4.772570 1.773646 5.039427 3.049999 1.110109 11 12 13 14 15 11 C 0.000000 12 H 2.650975 0.000000 13 H 4.634584 2.477116 0.000000 14 H 1.112005 2.781513 4.882525 0.000000 15 S 2.675015 5.041752 6.378589 3.034096 0.000000 16 O 1.427141 4.053539 5.860049 2.057587 1.690066 17 O 3.072494 5.107720 6.381780 2.921712 1.463044 18 H 1.111200 2.630125 4.826935 1.815332 3.548935 19 H 3.488579 5.158929 5.836687 4.364050 2.401083 16 17 18 19 16 O 0.000000 17 O 2.583055 0.000000 18 H 1.985514 4.115079 0.000000 19 H 2.896679 3.575230 4.050859 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944573 -0.863050 0.139557 2 6 0 -1.707668 -1.443235 -0.134378 3 6 0 -0.552928 -0.648220 -0.269245 4 6 0 -0.656256 0.744566 -0.117299 5 6 0 -1.909440 1.320097 0.158770 6 6 0 -3.047662 0.525665 0.283768 7 1 0 0.771560 -2.345114 -0.169834 8 1 0 -3.829586 -1.488723 0.243261 9 1 0 -1.632792 -2.524111 -0.242058 10 6 0 0.733102 -1.324529 -0.597655 11 6 0 0.516762 1.685890 -0.190457 12 1 0 -1.992500 2.399951 0.280069 13 1 0 -4.012434 0.982399 0.495734 14 1 0 0.724159 2.124748 0.810016 15 16 0 2.193787 -0.392217 -0.033086 16 8 0 1.729855 1.104290 -0.666773 17 8 0 2.159983 -0.343445 1.428753 18 1 0 0.343404 2.502023 -0.924377 19 1 0 0.820881 -1.445575 -1.697648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1288161 0.7428301 0.6211106 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3478109202 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001937 -0.000783 -0.000079 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779865662224E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.000028749 0.000011605 -0.000014460 2 6 -0.000033472 -0.000021020 0.000041377 3 6 0.000108885 0.000122065 0.000059381 4 6 0.000044092 0.000285008 -0.000282936 5 6 -0.000042758 -0.000120340 -0.000054881 6 6 -0.000009163 0.000033984 0.000064565 7 1 0.000003017 -0.000008052 -0.000028255 8 1 0.000003828 0.000006336 0.000002530 9 1 0.000021260 0.000031118 0.000063404 10 6 -0.000102780 -0.000175676 0.000143416 11 6 0.000120146 -0.000135031 0.000193632 12 1 -0.000000029 -0.000007830 0.000013186 13 1 -0.000001844 -0.000012833 -0.000028396 14 1 0.000008829 0.000080009 0.000042087 15 16 0.000022224 0.001070591 0.000259556 16 8 -0.000110828 -0.000718746 0.000010306 17 8 -0.000009652 -0.000302734 -0.000275489 18 1 -0.000060619 0.000010867 -0.000074581 19 1 0.000010118 -0.000149323 -0.000134445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070591 RMS 0.000202231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599082 RMS 0.000094849 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 10 11 12 13 DE= -2.18D-05 DEPred=-8.76D-06 R= 2.49D+00 TightC=F SS= 1.41D+00 RLast= 7.64D-02 DXNew= 1.2411D+00 2.2932D-01 Trust test= 2.49D+00 RLast= 7.64D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00418 0.01326 0.01619 0.01805 Eigenvalues --- 0.02000 0.02099 0.02119 0.02121 0.02135 Eigenvalues --- 0.02532 0.04393 0.05858 0.06663 0.06710 Eigenvalues --- 0.07080 0.10163 0.10967 0.12040 0.12306 Eigenvalues --- 0.14961 0.16000 0.16003 0.16005 0.16026 Eigenvalues --- 0.19572 0.21441 0.22001 0.22588 0.22781 Eigenvalues --- 0.24016 0.24655 0.32302 0.32489 0.32625 Eigenvalues --- 0.33092 0.33209 0.34377 0.34872 0.34940 Eigenvalues --- 0.34999 0.35058 0.37369 0.40761 0.41573 Eigenvalues --- 0.43600 0.45099 0.45837 0.46368 0.58317 Eigenvalues --- 0.91575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.68228231D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76385 -0.66739 0.00953 -0.18097 0.07498 Iteration 1 RMS(Cart)= 0.01576593 RMS(Int)= 0.00013969 Iteration 2 RMS(Cart)= 0.00017045 RMS(Int)= 0.00002586 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00003 0.00055 -0.00030 0.00025 2.63341 R2 2.64558 -0.00001 0.00032 -0.00045 -0.00013 2.64546 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66154 0.00000 0.00020 -0.00027 -0.00008 2.66146 R5 2.05754 -0.00001 0.00003 -0.00006 -0.00004 2.05750 R6 2.65479 0.00009 0.00078 -0.00024 0.00053 2.65532 R7 2.81507 0.00020 0.00193 -0.00005 0.00184 2.81691 R8 2.65768 -0.00006 -0.00001 -0.00046 -0.00047 2.65721 R9 2.84554 -0.00016 -0.00077 -0.00048 -0.00122 2.84432 R10 2.63364 -0.00002 0.00039 -0.00034 0.00005 2.63370 R11 2.05945 -0.00001 -0.00005 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00005 -0.00004 0.00001 2.05653 R13 2.09249 0.00001 0.00062 0.00015 0.00077 2.09326 R14 3.44405 0.00013 -0.00044 -0.00002 -0.00049 3.44355 R15 2.09780 -0.00016 -0.00045 -0.00015 -0.00060 2.09720 R16 2.10139 -0.00003 -0.00020 0.00012 -0.00008 2.10130 R17 2.69691 0.00003 -0.00150 0.00029 -0.00117 2.69573 R18 2.09986 -0.00004 -0.00054 0.00021 -0.00033 2.09953 R19 3.19376 -0.00060 -0.00072 -0.00096 -0.00167 3.19210 R20 2.76475 0.00035 0.00052 0.00038 0.00090 2.76565 A1 2.09283 0.00000 0.00001 -0.00005 -0.00004 2.09279 A2 2.09555 0.00001 0.00004 -0.00003 0.00001 2.09556 A3 2.09481 -0.00001 -0.00006 0.00009 0.00003 2.09484 A4 2.10782 -0.00002 0.00006 0.00019 0.00023 2.10806 A5 2.08729 0.00000 -0.00003 -0.00022 -0.00023 2.08706 A6 2.08807 0.00001 -0.00003 0.00003 0.00000 2.08807 A7 2.08170 0.00000 -0.00025 -0.00021 -0.00044 2.08126 A8 2.06308 -0.00002 -0.00077 -0.00135 -0.00206 2.06103 A9 2.13819 0.00003 0.00100 0.00159 0.00250 2.14069 A10 2.08573 -0.00001 0.00024 -0.00001 0.00022 2.08596 A11 2.16182 -0.00014 -0.00157 -0.00006 -0.00165 2.16018 A12 2.03517 0.00016 0.00149 0.00004 0.00155 2.03672 A13 2.10840 0.00002 -0.00007 0.00019 0.00011 2.10851 A14 2.08892 -0.00001 0.00001 -0.00005 -0.00004 2.08888 A15 2.08586 -0.00001 0.00006 -0.00014 -0.00007 2.08579 A16 2.08986 0.00001 0.00001 -0.00010 -0.00008 2.08978 A17 2.09631 -0.00001 -0.00010 0.00014 0.00004 2.09635 A18 2.09702 0.00000 0.00009 -0.00004 0.00004 2.09706 A19 1.94255 0.00005 -0.00142 -0.00103 -0.00240 1.94015 A20 1.97291 -0.00004 0.00409 0.00157 0.00552 1.97843 A21 1.91369 -0.00003 -0.00165 0.00048 -0.00116 1.91254 A22 1.90072 0.00003 -0.00116 -0.00071 -0.00182 1.89890 A23 1.85417 -0.00004 -0.00123 -0.00010 -0.00135 1.85282 A24 1.87482 0.00002 0.00115 -0.00029 0.00089 1.87571 A25 1.92654 0.00004 -0.00060 0.00074 0.00014 1.92669 A26 2.00823 0.00006 0.00003 -0.00129 -0.00124 2.00700 A27 1.94948 0.00003 0.00087 0.00026 0.00111 1.95059 A28 1.87819 -0.00008 0.00128 0.00042 0.00168 1.87987 A29 1.91078 -0.00007 -0.00133 -0.00044 -0.00177 1.90900 A30 1.78389 0.00001 -0.00028 0.00028 0.00001 1.78390 A31 1.68787 -0.00004 0.00121 0.00137 0.00250 1.69037 A32 1.88394 -0.00015 -0.00018 -0.00112 -0.00132 1.88263 A33 1.91641 0.00014 -0.00257 0.00091 -0.00165 1.91477 A34 2.05901 0.00018 -0.00207 0.00030 -0.00176 2.05725 D1 -0.00014 0.00000 -0.00083 -0.00003 -0.00086 -0.00100 D2 3.13786 0.00003 0.00009 0.00018 0.00028 3.13814 D3 -3.13970 -0.00001 0.00004 -0.00040 -0.00036 -3.14006 D4 -0.00170 0.00003 0.00096 -0.00019 0.00077 -0.00093 D5 -0.00550 0.00001 0.00125 0.00063 0.00188 -0.00362 D6 3.13943 0.00001 0.00075 0.00074 0.00149 3.14091 D7 3.13406 0.00001 0.00039 0.00100 0.00139 3.13545 D8 -0.00420 0.00002 -0.00012 0.00111 0.00099 -0.00321 D9 0.00600 -0.00002 -0.00080 -0.00141 -0.00221 0.00379 D10 -3.11397 0.00001 0.00039 -0.00287 -0.00247 -3.11644 D11 -3.13200 -0.00005 -0.00172 -0.00162 -0.00334 -3.13534 D12 0.03122 -0.00003 -0.00053 -0.00309 -0.00361 0.02761 D13 -0.00618 0.00003 0.00199 0.00223 0.00421 -0.00197 D14 3.10158 0.00005 0.00797 0.00146 0.00942 3.11100 D15 3.11281 0.00000 0.00071 0.00372 0.00443 3.11724 D16 -0.06261 0.00003 0.00669 0.00295 0.00964 -0.05297 D17 -0.54882 -0.00003 -0.01885 -0.00898 -0.02785 -0.57667 D18 -2.69443 -0.00009 -0.01928 -0.00842 -0.02771 -2.72214 D19 1.49754 -0.00007 -0.02226 -0.00943 -0.03167 1.46587 D20 2.61515 -0.00001 -0.01759 -0.01047 -0.02808 2.58707 D21 0.46953 -0.00007 -0.01802 -0.00991 -0.02794 0.44159 D22 -1.62168 -0.00004 -0.02101 -0.01092 -0.03190 -1.65358 D23 0.00060 -0.00002 -0.00158 -0.00166 -0.00324 -0.00264 D24 3.13851 0.00000 0.00025 -0.00119 -0.00094 3.13757 D25 -3.10958 -0.00004 -0.00708 -0.00095 -0.00803 -3.11760 D26 0.02834 -0.00002 -0.00525 -0.00047 -0.00573 0.02261 D27 -1.93985 -0.00008 0.00927 0.00498 0.01424 -1.92561 D28 0.18967 -0.00010 0.01051 0.00517 0.01567 0.20534 D29 2.21311 -0.00003 0.01080 0.00485 0.01564 2.22875 D30 1.16882 -0.00005 0.01507 0.00423 0.01929 1.18811 D31 -2.98485 -0.00008 0.01631 0.00442 0.02072 -2.96413 D32 -0.96141 -0.00001 0.01660 0.00410 0.02070 -0.94071 D33 0.00529 0.00000 -0.00005 0.00022 0.00017 0.00546 D34 -3.13964 0.00000 0.00046 0.00011 0.00057 -3.13908 D35 -3.13263 -0.00002 -0.00187 -0.00025 -0.00213 -3.13476 D36 0.00562 -0.00002 -0.00137 -0.00036 -0.00173 0.00389 D37 -0.85166 0.00006 0.01302 0.00849 0.02154 -0.83013 D38 1.12698 0.00016 0.01068 0.00972 0.02040 1.14738 D39 -3.02033 0.00000 0.01285 0.00925 0.02213 -2.99820 D40 -1.04168 0.00010 0.01050 0.01049 0.02099 -1.02069 D41 1.26172 0.00001 0.01427 0.00988 0.02416 1.28588 D42 -3.04282 0.00011 0.01193 0.01111 0.02303 -3.01979 D43 -0.80132 -0.00005 -0.01348 -0.00572 -0.01923 -0.82055 D44 1.35407 -0.00001 -0.01326 -0.00533 -0.01861 1.33547 D45 -2.91752 -0.00012 -0.01438 -0.00553 -0.01994 -2.93746 D46 1.06602 0.00002 0.00143 -0.00056 0.00082 1.06684 D47 -0.88597 0.00016 0.00181 -0.00017 0.00162 -0.88434 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.066338 0.001800 NO RMS Displacement 0.015760 0.001200 NO Predicted change in Energy=-1.025592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880593 -1.025833 0.173934 2 6 0 1.619073 -1.394225 0.637417 3 6 0 0.531400 -0.503592 0.552047 4 6 0 0.727977 0.767965 -0.012666 5 6 0 2.004371 1.128957 -0.479276 6 6 0 3.075765 0.242575 -0.385364 7 1 0 -0.921774 -2.039006 0.966811 8 1 0 3.712979 -1.724147 0.244386 9 1 0 1.472560 -2.383248 1.068485 10 6 0 -0.783597 -0.947553 1.095833 11 6 0 -0.368645 1.783765 -0.188868 12 1 0 2.159039 2.113043 -0.921170 13 1 0 4.059679 0.533954 -0.747779 14 1 0 -0.607917 1.912496 -1.267123 15 16 0 -2.203272 -0.083514 0.348470 16 8 0 -1.585019 1.481850 0.492487 17 8 0 -2.265989 -0.461367 -1.064040 18 1 0 -0.092810 2.767556 0.247533 19 1 0 -0.816755 -0.759131 2.189008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393543 0.000000 3 C 2.436065 1.408386 0.000000 4 C 2.808254 2.427289 1.405134 0.000000 5 C 2.416106 2.786020 2.428680 1.406137 0.000000 6 C 1.399916 2.418088 2.812348 2.434553 1.393692 7 H 4.014121 2.641997 2.154354 3.400021 4.548569 8 H 1.088793 2.155867 3.421528 3.897042 3.403414 9 H 2.150664 1.088785 2.164625 3.413713 3.874787 10 C 3.779195 2.486461 1.490645 2.540990 3.816495 11 C 4.310802 3.838411 2.567301 1.505150 2.478773 12 H 3.401828 3.875782 3.415604 2.163920 1.089779 13 H 2.161651 3.404879 3.900616 3.419852 2.156482 14 H 4.783318 4.418277 3.231858 2.160608 2.838783 15 S 5.173405 4.051146 2.774228 3.073704 4.456401 16 O 5.131437 4.308019 2.902543 2.472804 3.735315 17 O 5.323392 4.342682 3.230929 3.403010 4.594241 18 H 4.820410 4.516966 3.344066 2.177099 2.758882 19 H 4.219246 2.957032 2.135992 3.092829 4.317797 6 7 8 9 10 6 C 0.000000 7 H 4.797323 0.000000 8 H 2.161162 4.701272 0.000000 9 H 3.402777 2.421089 2.476496 0.000000 10 C 4.301747 1.107704 4.641902 2.674362 0.000000 11 C 3.778603 4.031764 5.399334 4.725989 3.046759 12 H 2.150843 5.504125 4.300845 4.964536 4.700495 13 H 1.088271 5.863004 2.490705 4.301403 5.389907 14 H 4.139523 4.550092 5.846364 5.313838 3.714069 15 S 5.339764 2.418374 6.140402 4.395332 1.822249 16 O 4.901972 3.614043 6.197479 4.961809 2.628365 17 O 5.430513 2.901761 6.249371 4.713601 2.664378 18 H 4.100727 4.930272 5.887227 5.445653 3.872834 19 H 4.773104 1.772815 5.023076 3.022299 1.109791 11 12 13 14 15 11 C 0.000000 12 H 2.652146 0.000000 13 H 4.635134 2.477099 0.000000 14 H 1.111961 2.795702 4.894543 0.000000 15 S 2.672325 5.046445 6.388082 3.023137 0.000000 16 O 1.426521 4.051518 5.856567 2.058254 1.689184 17 O 3.066995 5.121412 6.411299 2.902700 1.463520 18 H 1.111025 2.620130 4.819003 1.814014 3.548639 19 H 3.510187 5.174740 5.837499 4.373334 2.401348 16 17 18 19 16 O 0.000000 17 O 2.581199 0.000000 18 H 1.984875 4.107174 0.000000 19 H 2.913831 3.573691 4.090348 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951223 -0.860975 0.134248 2 6 0 -1.713237 -1.443361 -0.130667 3 6 0 -0.556034 -0.650633 -0.257214 4 6 0 -0.658833 0.742841 -0.108674 5 6 0 -1.912356 1.320223 0.160639 6 6 0 -3.052737 0.527769 0.278642 7 1 0 0.771280 -2.341773 -0.117494 8 1 0 -3.838107 -1.485081 0.231202 9 1 0 -1.639873 -2.524280 -0.238756 10 6 0 0.731020 -1.332991 -0.573286 11 6 0 0.515426 1.681290 -0.185510 12 1 0 -1.994575 2.400311 0.280086 13 1 0 -4.017974 0.986129 0.484933 14 1 0 0.733940 2.111294 0.816391 15 16 0 2.197657 -0.390237 -0.043396 16 8 0 1.720384 1.099706 -0.680282 17 8 0 2.187311 -0.328076 1.418767 18 1 0 0.337620 2.505118 -0.909436 19 1 0 0.811462 -1.485956 -1.669536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1381258 0.7401240 0.6187915 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2600436266 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002184 -0.001070 -0.000210 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779991156023E-01 A.U. after 15 cycles NFock= 14 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 -0.000052454 -0.000008493 -0.000058483 2 6 0.000042061 -0.000008850 0.000038509 3 6 -0.000309192 0.000138541 0.000006759 4 6 0.000006466 -0.000217101 0.000298675 5 6 0.000049617 -0.000009822 0.000041568 6 6 0.000001217 -0.000047307 -0.000001630 7 1 0.000040745 0.000033084 -0.000085433 8 1 -0.000003014 0.000008071 0.000017673 9 1 0.000014285 -0.000000285 0.000022660 10 6 0.000402792 -0.000235524 -0.000005069 11 6 0.000195679 0.000241153 -0.000385215 12 1 -0.000005337 0.000008042 -0.000035443 13 1 -0.000005776 -0.000007790 -0.000023878 14 1 -0.000044833 0.000068536 -0.000080772 15 16 0.000063500 0.000719885 0.000031128 16 8 -0.000336910 -0.000493354 0.000262710 17 8 -0.000002765 -0.000255630 -0.000065245 18 1 0.000006157 0.000079573 0.000046443 19 1 -0.000062238 -0.000012729 -0.000024957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719885 RMS 0.000177124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344857 RMS 0.000083746 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.25D-05 DEPred=-1.03D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.2411D+00 3.2273D-01 Trust test= 1.22D+00 RLast= 1.08D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00345 0.01337 0.01615 0.01798 Eigenvalues --- 0.01992 0.02090 0.02119 0.02121 0.02138 Eigenvalues --- 0.02596 0.04426 0.05836 0.06418 0.06776 Eigenvalues --- 0.07135 0.10244 0.10996 0.12020 0.12304 Eigenvalues --- 0.14613 0.15999 0.16002 0.16004 0.16028 Eigenvalues --- 0.19538 0.21729 0.22001 0.22612 0.22852 Eigenvalues --- 0.24340 0.24655 0.32251 0.32389 0.32688 Eigenvalues --- 0.32982 0.33208 0.34388 0.34875 0.34935 Eigenvalues --- 0.34999 0.35045 0.37846 0.41502 0.41875 Eigenvalues --- 0.44680 0.45737 0.45855 0.46418 0.61743 Eigenvalues --- 0.91308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.40363769D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58217 -0.80969 0.22914 -0.00193 0.00031 Iteration 1 RMS(Cart)= 0.01016596 RMS(Int)= 0.00006230 Iteration 2 RMS(Cart)= 0.00007472 RMS(Int)= 0.00001651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 -0.00006 -0.00006 0.00027 0.00022 2.63363 R2 2.64546 -0.00005 -0.00018 0.00024 0.00007 2.64553 R3 2.05752 -0.00001 -0.00003 0.00007 0.00004 2.05756 R4 2.66146 0.00003 -0.00018 0.00058 0.00039 2.66185 R5 2.05750 0.00001 -0.00005 0.00011 0.00007 2.05757 R6 2.65532 -0.00007 0.00006 0.00010 0.00015 2.65547 R7 2.81691 -0.00032 0.00054 -0.00026 0.00027 2.81718 R8 2.65721 0.00005 -0.00030 0.00043 0.00013 2.65735 R9 2.84432 0.00020 -0.00052 0.00051 -0.00001 2.84431 R10 2.63370 0.00001 -0.00012 0.00036 0.00025 2.63394 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05653 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.09326 -0.00003 0.00031 0.00012 0.00043 2.09369 R14 3.44355 0.00012 -0.00021 0.00036 0.00015 3.44370 R15 2.09720 -0.00002 -0.00022 0.00002 -0.00020 2.09700 R16 2.10130 0.00010 -0.00003 0.00013 0.00010 2.10140 R17 2.69573 0.00034 -0.00035 0.00044 0.00009 2.69583 R18 2.09953 0.00009 -0.00006 0.00007 0.00000 2.09954 R19 3.19210 -0.00031 -0.00071 -0.00047 -0.00117 3.19093 R20 2.76565 0.00013 0.00038 0.00017 0.00056 2.76621 A1 2.09279 0.00000 -0.00001 -0.00006 -0.00007 2.09272 A2 2.09556 0.00000 -0.00002 0.00001 -0.00002 2.09554 A3 2.09484 0.00000 0.00004 0.00005 0.00009 2.09492 A4 2.10806 0.00001 0.00012 0.00016 0.00027 2.10832 A5 2.08706 -0.00002 -0.00012 -0.00017 -0.00028 2.08677 A6 2.08807 0.00001 0.00000 0.00001 0.00002 2.08809 A7 2.08126 0.00002 -0.00019 -0.00012 -0.00030 2.08096 A8 2.06103 -0.00013 -0.00100 -0.00083 -0.00177 2.05925 A9 2.14069 0.00010 0.00119 0.00095 0.00209 2.14278 A10 2.08596 -0.00005 0.00008 -0.00003 0.00005 2.08601 A11 2.16018 0.00007 -0.00059 0.00012 -0.00051 2.15967 A12 2.03672 -0.00003 0.00054 -0.00010 0.00047 2.03719 A13 2.10851 0.00002 0.00006 0.00014 0.00019 2.10871 A14 2.08888 -0.00001 0.00000 -0.00009 -0.00008 2.08879 A15 2.08579 -0.00001 -0.00006 -0.00006 -0.00011 2.08568 A16 2.08978 0.00000 -0.00005 -0.00008 -0.00014 2.08964 A17 2.09635 0.00000 0.00006 0.00005 0.00011 2.09646 A18 2.09706 0.00000 -0.00001 0.00003 0.00002 2.09708 A19 1.94015 0.00000 -0.00107 -0.00080 -0.00185 1.93830 A20 1.97843 -0.00006 0.00222 0.00088 0.00304 1.98147 A21 1.91254 0.00004 -0.00029 0.00044 0.00017 1.91270 A22 1.89890 0.00004 -0.00077 -0.00047 -0.00122 1.89769 A23 1.85282 0.00002 -0.00047 0.00028 -0.00019 1.85262 A24 1.87571 -0.00004 0.00025 -0.00036 -0.00010 1.87561 A25 1.92669 0.00011 0.00020 0.00072 0.00093 1.92761 A26 2.00700 -0.00022 -0.00074 -0.00130 -0.00209 2.00491 A27 1.95059 0.00005 0.00046 0.00026 0.00073 1.95132 A28 1.87987 0.00003 0.00064 0.00062 0.00127 1.88114 A29 1.90900 -0.00004 -0.00066 0.00002 -0.00065 1.90836 A30 1.78390 0.00007 0.00008 -0.00035 -0.00025 1.78365 A31 1.69037 0.00008 0.00116 0.00127 0.00237 1.69274 A32 1.88263 -0.00018 -0.00068 -0.00098 -0.00167 1.88096 A33 1.91477 0.00014 -0.00045 0.00057 0.00014 1.91490 A34 2.05725 0.00002 -0.00061 -0.00038 -0.00102 2.05623 D1 -0.00100 0.00002 -0.00034 0.00076 0.00042 -0.00058 D2 3.13814 0.00001 0.00012 0.00008 0.00021 3.13834 D3 -3.14006 0.00001 -0.00026 0.00065 0.00039 -3.13968 D4 -0.00093 0.00000 0.00020 -0.00003 0.00018 -0.00075 D5 -0.00362 0.00001 0.00076 0.00048 0.00123 -0.00238 D6 3.14091 0.00001 0.00061 0.00038 0.00099 -3.14128 D7 3.13545 0.00002 0.00068 0.00059 0.00127 3.13671 D8 -0.00321 0.00002 0.00053 0.00049 0.00102 -0.00218 D9 0.00379 -0.00003 -0.00097 -0.00127 -0.00224 0.00155 D10 -3.11644 -0.00003 -0.00142 -0.00146 -0.00288 -3.11931 D11 -3.13534 -0.00002 -0.00144 -0.00059 -0.00202 -3.13737 D12 0.02761 -0.00002 -0.00188 -0.00078 -0.00266 0.02495 D13 -0.00197 0.00001 0.00185 0.00054 0.00239 0.00042 D14 3.11100 -0.00004 0.00338 -0.00014 0.00323 3.11424 D15 3.11724 0.00001 0.00229 0.00072 0.00301 3.12025 D16 -0.05297 -0.00004 0.00382 0.00004 0.00385 -0.04912 D17 -0.57667 -0.00003 -0.01155 -0.00664 -0.01821 -0.59487 D18 -2.72214 -0.00004 -0.01136 -0.00606 -0.01744 -2.73958 D19 1.46587 0.00002 -0.01294 -0.00650 -0.01944 1.44643 D20 2.58707 -0.00003 -0.01200 -0.00683 -0.01884 2.56823 D21 0.44159 -0.00004 -0.01181 -0.00624 -0.01807 0.42353 D22 -1.65358 0.00002 -0.01339 -0.00669 -0.02007 -1.67366 D23 -0.00264 0.00002 -0.00146 0.00069 -0.00077 -0.00341 D24 3.13757 -0.00003 -0.00049 -0.00067 -0.00116 3.13642 D25 -3.11760 0.00006 -0.00287 0.00132 -0.00154 -3.11914 D26 0.02261 0.00001 -0.00190 -0.00003 -0.00193 0.02068 D27 -1.92561 0.00003 0.00629 0.00556 0.01186 -1.91375 D28 0.20534 -0.00001 0.00674 0.00600 0.01273 0.21807 D29 2.22875 -0.00003 0.00668 0.00485 0.01153 2.24028 D30 1.18811 -0.00002 0.00778 0.00489 0.01267 1.20078 D31 -2.96413 -0.00006 0.00823 0.00533 0.01355 -2.95058 D32 -0.94071 -0.00008 0.00817 0.00418 0.01234 -0.92837 D33 0.00546 -0.00003 0.00014 -0.00120 -0.00106 0.00440 D34 -3.13908 -0.00003 0.00029 -0.00111 -0.00082 -3.13989 D35 -3.13476 0.00002 -0.00083 0.00015 -0.00067 -3.13543 D36 0.00389 0.00002 -0.00068 0.00025 -0.00043 0.00347 D37 -0.83013 -0.00001 0.00935 0.00577 0.01512 -0.81500 D38 1.14738 0.00013 0.00914 0.00663 0.01578 1.16316 D39 -2.99820 0.00000 0.00975 0.00654 0.01630 -2.98190 D40 -1.02069 0.00014 0.00955 0.00741 0.01695 -1.00374 D41 1.28588 -0.00002 0.01055 0.00664 0.01718 1.30307 D42 -3.01979 0.00012 0.01035 0.00750 0.01784 -3.00196 D43 -0.82055 0.00001 -0.00797 -0.00532 -0.01328 -0.83384 D44 1.33547 0.00002 -0.00774 -0.00481 -0.01254 1.32292 D45 -2.93746 0.00001 -0.00819 -0.00470 -0.01289 -2.95035 D46 1.06684 0.00004 0.00011 0.00003 0.00011 1.06695 D47 -0.88434 0.00016 0.00048 0.00041 0.00088 -0.88346 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.044786 0.001800 NO RMS Displacement 0.010165 0.001200 NO Predicted change in Energy=-3.114031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883060 -1.023626 0.179419 2 6 0 1.620787 -1.392226 0.641030 3 6 0 0.531805 -0.503389 0.550391 4 6 0 0.728800 0.767722 -0.015373 5 6 0 2.005864 1.128854 -0.480255 6 6 0 3.077991 0.243524 -0.382900 7 1 0 -0.923998 -2.040670 0.943112 8 1 0 3.716089 -1.720804 0.253744 9 1 0 1.474742 -2.380259 1.074610 10 6 0 -0.783731 -0.951495 1.089849 11 6 0 -0.368248 1.782760 -0.193238 12 1 0 2.160474 2.112207 -0.923920 13 1 0 4.062153 0.534881 -0.744742 14 1 0 -0.615971 1.902178 -1.270712 15 16 0 -2.205557 -0.074988 0.361128 16 8 0 -1.578322 1.486438 0.501754 17 8 0 -2.285164 -0.449810 -1.051644 18 1 0 -0.089308 2.770616 0.231869 19 1 0 -0.813809 -0.781367 2.186003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393658 0.000000 3 C 2.436528 1.408591 0.000000 4 C 2.808506 2.427320 1.405212 0.000000 5 C 2.416157 2.785930 2.428847 1.406209 0.000000 6 C 1.399954 2.418171 2.812823 2.434863 1.393823 7 H 4.013888 2.643419 2.153329 3.396690 4.544881 8 H 1.088815 2.155978 3.421953 3.897317 3.403553 9 H 2.150623 1.088821 2.164851 3.413836 3.874735 10 C 3.778815 2.485435 1.490787 2.542631 3.817711 11 C 4.311111 3.838333 2.567013 1.505142 2.479189 12 H 3.401902 3.875742 3.415772 2.163974 1.089828 13 H 2.161776 3.405051 3.901119 3.420151 2.156637 14 H 4.786066 4.417119 3.228089 2.161313 2.845500 15 S 5.179474 4.056398 2.777138 3.076096 4.460182 16 O 5.129157 4.305857 2.900761 2.471191 3.733443 17 O 5.343717 4.360016 3.241095 3.411777 4.607774 18 H 4.820165 4.518970 3.347588 2.177616 2.755403 19 H 4.213302 2.947431 2.136159 3.102479 4.325324 6 7 8 9 10 6 C 0.000000 7 H 4.794973 0.000000 8 H 2.161266 4.701908 0.000000 9 H 3.402790 2.426225 2.476355 0.000000 10 C 4.302320 1.107930 4.641043 2.672508 0.000000 11 C 3.779124 4.027253 5.399682 4.725969 3.048785 12 H 2.150934 5.499651 4.301024 4.964534 4.702113 13 H 1.088298 5.860377 2.490954 4.301485 5.390513 14 H 4.145443 4.532322 5.849505 5.311392 3.707268 15 S 5.345176 2.417644 6.147042 4.400901 1.822330 16 O 4.899867 3.614337 6.195054 4.959911 2.630731 17 O 5.448978 2.891826 6.271722 4.731224 2.663077 18 H 4.098282 4.934678 5.886797 5.448667 3.882326 19 H 4.774492 1.772785 5.013595 3.004849 1.109686 11 12 13 14 15 11 C 0.000000 12 H 2.652708 0.000000 13 H 4.635710 2.477185 0.000000 14 H 1.112015 2.805891 4.902142 0.000000 15 S 2.671003 5.049494 6.393675 3.016433 0.000000 16 O 1.426569 4.050028 5.854415 2.059270 1.688565 17 O 3.065257 5.132634 6.430570 2.892411 1.463814 18 H 1.111027 2.613593 4.815278 1.813645 3.548617 19 H 3.526196 5.185629 5.839245 4.380574 2.401271 16 17 18 19 16 O 0.000000 17 O 2.581032 0.000000 18 H 1.984720 4.103697 0.000000 19 H 2.926451 3.571718 4.118267 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.955016 -0.860250 0.131393 2 6 0 -1.716326 -1.443444 -0.129020 3 6 0 -0.557666 -0.651696 -0.250556 4 6 0 -0.660517 0.742084 -0.104201 5 6 0 -1.914678 1.320265 0.160769 6 6 0 -3.056052 0.528569 0.275769 7 1 0 0.770598 -2.338339 -0.083895 8 1 0 -3.842692 -1.483811 0.224792 9 1 0 -1.643613 -2.524427 -0.237274 10 6 0 0.729477 -1.337977 -0.558337 11 6 0 0.514526 1.679613 -0.180134 12 1 0 -1.996622 2.400495 0.279566 13 1 0 -4.021541 0.987628 0.479459 14 1 0 0.739818 2.102112 0.823517 15 16 0 2.199732 -0.388605 -0.050469 16 8 0 1.714362 1.098026 -0.687334 17 8 0 2.204975 -0.321376 1.411791 18 1 0 0.334743 2.509375 -0.896762 19 1 0 0.806426 -1.511541 -1.651661 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1432657 0.7384995 0.6172761 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1897061024 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001010 -0.000676 -0.000157 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780043754173E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.000173877 0.000031306 -0.000026953 2 6 0.000112500 0.000079618 -0.000052119 3 6 -0.000202463 0.000138126 -0.000028060 4 6 0.000040653 -0.000292500 0.000336514 5 6 0.000064383 -0.000095927 0.000035743 6 6 -0.000126327 -0.000014082 0.000021627 7 1 0.000019536 0.000029851 -0.000075690 8 1 -0.000019351 0.000020946 0.000011739 9 1 0.000003590 0.000017804 0.000001041 10 6 0.000405682 -0.000179564 -0.000019959 11 6 0.000197161 0.000237617 -0.000399463 12 1 -0.000009288 -0.000010820 -0.000004193 13 1 -0.000028475 -0.000010606 -0.000003501 14 1 -0.000027628 0.000012331 -0.000039868 15 16 0.000033633 0.000452991 -0.000056985 16 8 -0.000293308 -0.000344272 0.000206704 17 8 0.000012659 -0.000151219 0.000042515 18 1 0.000040166 0.000054377 0.000054595 19 1 -0.000049248 0.000024024 -0.000003687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452991 RMS 0.000151167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326733 RMS 0.000078065 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 10 11 12 13 14 15 DE= -5.26D-06 DEPred=-3.11D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 1.2411D+00 2.1835D-01 Trust test= 1.69D+00 RLast= 7.28D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00291 0.01425 0.01613 0.01768 Eigenvalues --- 0.01974 0.02078 0.02118 0.02121 0.02137 Eigenvalues --- 0.02541 0.04399 0.05506 0.05983 0.06767 Eigenvalues --- 0.07153 0.10289 0.10952 0.11883 0.12165 Eigenvalues --- 0.14054 0.15993 0.16001 0.16004 0.16022 Eigenvalues --- 0.19542 0.21635 0.22001 0.22596 0.22912 Eigenvalues --- 0.24453 0.24730 0.31797 0.32358 0.32835 Eigenvalues --- 0.32848 0.33221 0.34370 0.34871 0.34932 Eigenvalues --- 0.35001 0.35034 0.37798 0.40270 0.41552 Eigenvalues --- 0.43703 0.44993 0.45853 0.46531 0.65724 Eigenvalues --- 0.91605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.14238666D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18046 -0.88278 -0.93107 0.64307 -0.00968 Iteration 1 RMS(Cart)= 0.01010310 RMS(Int)= 0.00006228 Iteration 2 RMS(Cart)= 0.00007673 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 -0.00022 -0.00023 -0.00018 -0.00040 2.63323 R2 2.64553 -0.00014 -0.00026 0.00006 -0.00021 2.64532 R3 2.05756 -0.00003 -0.00004 0.00000 -0.00004 2.05752 R4 2.66185 -0.00009 0.00004 0.00030 0.00034 2.66219 R5 2.05757 -0.00002 0.00000 0.00002 0.00002 2.05759 R6 2.65547 -0.00021 -0.00036 -0.00015 -0.00051 2.65496 R7 2.81718 -0.00033 -0.00061 0.00012 -0.00049 2.81669 R8 2.65735 -0.00008 -0.00004 0.00000 -0.00004 2.65731 R9 2.84431 0.00011 0.00014 -0.00007 0.00007 2.84437 R10 2.63394 -0.00017 -0.00011 -0.00023 -0.00034 2.63360 R11 2.05948 -0.00001 0.00011 -0.00007 0.00004 2.05952 R12 2.05659 -0.00003 0.00000 -0.00006 -0.00006 2.05653 R13 2.09369 -0.00002 0.00034 0.00008 0.00042 2.09410 R14 3.44370 0.00009 0.00024 0.00054 0.00079 3.44449 R15 2.09700 0.00000 -0.00004 -0.00007 -0.00011 2.09689 R16 2.10140 0.00005 0.00014 -0.00018 -0.00004 2.10136 R17 2.69583 0.00030 0.00068 0.00024 0.00091 2.69674 R18 2.09954 0.00008 0.00027 -0.00009 0.00017 2.09971 R19 3.19093 -0.00020 -0.00112 -0.00053 -0.00165 3.18928 R20 2.76621 0.00000 0.00053 -0.00011 0.00042 2.76663 A1 2.09272 0.00001 -0.00006 0.00002 -0.00005 2.09268 A2 2.09554 -0.00001 -0.00010 0.00007 -0.00003 2.09550 A3 2.09492 0.00000 0.00017 -0.00009 0.00008 2.09500 A4 2.10832 0.00001 0.00033 0.00000 0.00033 2.10865 A5 2.08677 0.00000 -0.00035 0.00008 -0.00027 2.08650 A6 2.08809 0.00000 0.00002 -0.00008 -0.00006 2.08803 A7 2.08096 0.00000 -0.00029 -0.00015 -0.00045 2.08051 A8 2.05925 -0.00009 -0.00216 0.00012 -0.00204 2.05721 A9 2.14278 0.00009 0.00248 0.00003 0.00252 2.14529 A10 2.08601 -0.00002 -0.00001 0.00014 0.00014 2.08615 A11 2.15967 0.00012 -0.00005 0.00024 0.00020 2.15987 A12 2.03719 -0.00010 -0.00001 -0.00038 -0.00037 2.03682 A13 2.10871 0.00000 0.00025 -0.00004 0.00021 2.10891 A14 2.08879 -0.00001 -0.00006 -0.00010 -0.00015 2.08864 A15 2.08568 0.00000 -0.00019 0.00014 -0.00006 2.08563 A16 2.08964 0.00000 -0.00021 0.00003 -0.00018 2.08947 A17 2.09646 0.00000 0.00025 -0.00009 0.00017 2.09663 A18 2.09708 0.00000 -0.00004 0.00005 0.00001 2.09709 A19 1.93830 0.00001 -0.00199 0.00011 -0.00188 1.93642 A20 1.98147 -0.00005 0.00249 0.00004 0.00254 1.98401 A21 1.91270 0.00003 0.00090 -0.00004 0.00087 1.91358 A22 1.89769 0.00002 -0.00120 -0.00035 -0.00154 1.89615 A23 1.85262 0.00003 0.00027 0.00025 0.00052 1.85315 A24 1.87561 -0.00003 -0.00059 0.00001 -0.00060 1.87502 A25 1.92761 0.00006 0.00145 -0.00019 0.00125 1.92886 A26 2.00491 -0.00020 -0.00288 -0.00011 -0.00300 2.00191 A27 1.95132 0.00002 0.00066 -0.00024 0.00043 1.95175 A28 1.88114 0.00004 0.00104 0.00019 0.00124 1.88238 A29 1.90836 0.00000 -0.00025 0.00037 0.00012 1.90848 A30 1.78365 0.00008 -0.00007 0.00004 -0.00004 1.78361 A31 1.69274 0.00006 0.00279 0.00040 0.00317 1.69591 A32 1.88096 -0.00014 -0.00213 -0.00058 -0.00271 1.87825 A33 1.91490 0.00010 0.00104 0.00017 0.00122 1.91613 A34 2.05623 -0.00002 -0.00058 0.00016 -0.00042 2.05581 D1 -0.00058 0.00001 0.00067 0.00002 0.00070 0.00012 D2 3.13834 0.00000 0.00022 0.00018 0.00040 3.13875 D3 -3.13968 0.00000 0.00021 0.00014 0.00034 -3.13933 D4 -0.00075 -0.00001 -0.00025 0.00030 0.00005 -0.00070 D5 -0.00238 0.00000 0.00107 -0.00019 0.00088 -0.00150 D6 -3.14128 0.00000 0.00090 0.00002 0.00091 -3.14037 D7 3.13671 0.00001 0.00154 -0.00030 0.00124 3.13795 D8 -0.00218 0.00001 0.00136 -0.00010 0.00127 -0.00092 D9 0.00155 -0.00001 -0.00241 0.00027 -0.00214 -0.00058 D10 -3.11931 -0.00002 -0.00405 0.00055 -0.00349 -3.12281 D11 -3.13737 0.00000 -0.00195 0.00011 -0.00184 -3.13921 D12 0.02495 -0.00001 -0.00359 0.00039 -0.00320 0.02175 D13 0.00042 0.00000 0.00239 -0.00039 0.00199 0.00241 D14 3.11424 -0.00005 0.00076 -0.00033 0.00043 3.11467 D15 3.12025 0.00001 0.00404 -0.00069 0.00336 3.12361 D16 -0.04912 -0.00004 0.00242 -0.00062 0.00180 -0.04732 D17 -0.59487 -0.00003 -0.01690 -0.00122 -0.01812 -0.61299 D18 -2.73958 -0.00002 -0.01564 -0.00087 -0.01652 -2.75609 D19 1.44643 0.00003 -0.01718 -0.00088 -0.01807 1.42836 D20 2.56823 -0.00003 -0.01856 -0.00093 -0.01949 2.54874 D21 0.42353 -0.00002 -0.01730 -0.00058 -0.01789 0.40564 D22 -1.67366 0.00003 -0.01884 -0.00059 -0.01944 -1.69310 D23 -0.00341 0.00001 -0.00067 0.00023 -0.00044 -0.00385 D24 3.13642 -0.00002 -0.00147 0.00054 -0.00093 3.13548 D25 -3.11914 0.00005 0.00082 0.00016 0.00100 -3.11814 D26 0.02068 0.00003 0.00003 0.00047 0.00051 0.02119 D27 -1.91375 0.00005 0.01273 0.00093 0.01367 -1.90008 D28 0.21807 0.00001 0.01313 0.00096 0.01409 0.23217 D29 2.24028 -0.00001 0.01158 0.00076 0.01234 2.25262 D30 1.20078 0.00000 0.01115 0.00100 0.01216 1.21294 D31 -2.95058 -0.00004 0.01156 0.00103 0.01258 -2.93800 D32 -0.92837 -0.00006 0.01000 0.00083 0.01083 -0.91754 D33 0.00440 -0.00001 -0.00107 0.00006 -0.00101 0.00339 D34 -3.13989 -0.00002 -0.00090 -0.00015 -0.00104 -3.14093 D35 -3.13543 0.00002 -0.00028 -0.00024 -0.00052 -3.13595 D36 0.00347 0.00001 -0.00011 -0.00045 -0.00055 0.00292 D37 -0.81500 -0.00001 0.01550 0.00100 0.01649 -0.79851 D38 1.16316 0.00008 0.01716 0.00118 0.01834 1.18150 D39 -2.98190 0.00000 0.01723 0.00109 0.01831 -2.96358 D40 -1.00374 0.00010 0.01889 0.00128 0.02017 -0.98357 D41 1.30307 -0.00002 0.01782 0.00098 0.01878 1.32185 D42 -3.00196 0.00007 0.01949 0.00116 0.02064 -2.98132 D43 -0.83384 0.00002 -0.01239 -0.00027 -0.01264 -0.84648 D44 1.32292 0.00000 -0.01170 -0.00044 -0.01214 1.31078 D45 -2.95035 0.00005 -0.01161 0.00007 -0.01154 -2.96188 D46 1.06695 0.00001 -0.00075 -0.00062 -0.00137 1.06558 D47 -0.88346 0.00011 0.00010 -0.00020 -0.00011 -0.88357 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.045861 0.001800 NO RMS Displacement 0.010104 0.001200 NO Predicted change in Energy=-2.017711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884821 -1.021537 0.184149 2 6 0 1.622214 -1.390056 0.644260 3 6 0 0.532192 -0.502634 0.549552 4 6 0 0.729812 0.767919 -0.016581 5 6 0 2.007417 1.129100 -0.479870 6 6 0 3.079778 0.244602 -0.380165 7 1 0 -0.925706 -2.041765 0.918843 8 1 0 3.718220 -1.717908 0.261496 9 1 0 1.476468 -2.377306 1.079752 10 6 0 -0.783353 -0.955340 1.084413 11 6 0 -0.367315 1.782197 -0.198546 12 1 0 2.162052 2.111966 -0.924659 13 1 0 4.064049 0.535816 -0.741729 14 1 0 -0.622640 1.891169 -1.275330 15 16 0 -2.207307 -0.066262 0.374268 16 8 0 -1.571757 1.491339 0.509410 17 8 0 -2.304377 -0.441133 -1.037629 18 1 0 -0.085621 2.774189 0.215200 19 1 0 -0.811289 -0.803810 2.183290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393444 0.000000 3 C 2.436728 1.408771 0.000000 4 C 2.808294 2.426922 1.404943 0.000000 5 C 2.415782 2.785355 2.428694 1.406188 0.000000 6 C 1.399845 2.417860 2.812992 2.434829 1.393641 7 H 4.012575 2.644242 2.151922 3.392652 4.540264 8 H 1.088792 2.155746 3.422082 3.897082 3.403223 9 H 2.150272 1.088832 2.164986 3.413485 3.874172 10 C 3.777613 2.483841 1.490530 2.543910 3.818413 11 C 4.310890 3.838195 2.566946 1.505177 2.478917 12 H 3.401572 3.875189 3.415534 2.163880 1.089850 13 H 2.161753 3.404777 3.901255 3.420065 2.156453 14 H 4.787089 4.414820 3.223991 2.162236 2.851439 15 S 5.184445 4.060857 2.779569 3.078196 4.463445 16 O 5.126542 4.303728 2.898990 2.469255 3.731003 17 O 5.362592 4.375765 3.251008 3.422083 4.622585 18 H 4.819962 4.521254 3.351276 2.178020 2.751408 19 H 4.207755 2.938406 2.136527 3.112034 4.332859 6 7 8 9 10 6 C 0.000000 7 H 4.791534 0.000000 8 H 2.161199 4.701387 0.000000 9 H 3.402404 2.430827 2.475844 0.000000 10 C 4.302166 1.108150 4.639275 2.669981 0.000000 11 C 3.778840 4.022816 5.399442 4.725996 3.051751 12 H 2.150754 5.494200 4.300762 4.963995 4.703206 13 H 1.088266 5.856541 2.491050 4.301121 5.390329 14 H 4.149747 4.513780 5.850670 5.307781 3.700923 15 S 5.349679 2.416956 6.152441 4.405545 1.822748 16 O 4.897190 3.614947 6.192301 4.958163 2.634093 17 O 5.467322 2.879329 6.292023 4.746246 2.661012 18 H 4.095488 4.939056 5.886450 5.452107 3.892525 19 H 4.776072 1.773260 5.004530 2.987895 1.109627 11 12 13 14 15 11 C 0.000000 12 H 2.652109 0.000000 13 H 4.635245 2.476954 0.000000 14 H 1.111993 2.815356 4.907826 0.000000 15 S 2.670297 5.052048 6.398269 3.010628 0.000000 16 O 1.427054 4.047600 5.851554 2.060578 1.687693 17 O 3.065855 5.145878 6.449715 2.885199 1.464038 18 H 1.111119 2.605735 4.811007 1.813778 3.548945 19 H 3.543683 5.196330 5.841168 4.388684 2.401125 16 17 18 19 16 O 0.000000 17 O 2.581571 0.000000 18 H 1.985161 4.102530 0.000000 19 H 2.940730 3.568636 4.147535 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957874 -0.860103 0.129018 2 6 0 -1.718730 -1.443475 -0.127664 3 6 0 -0.559003 -0.652337 -0.245007 4 6 0 -0.662419 0.741344 -0.100701 5 6 0 -1.917232 1.319825 0.160391 6 6 0 -3.058967 0.528635 0.273074 7 1 0 0.769976 -2.333695 -0.051051 8 1 0 -3.845973 -1.483460 0.219434 9 1 0 -1.646282 -2.524476 -0.236033 10 6 0 0.727799 -1.342362 -0.544484 11 6 0 0.512770 1.679040 -0.172899 12 1 0 -1.999194 2.400158 0.278439 13 1 0 -4.024692 0.988020 0.474728 14 1 0 0.743776 2.092554 0.833168 15 16 0 2.201482 -0.386283 -0.058088 16 8 0 1.708285 1.097986 -0.692131 17 8 0 2.222621 -0.318111 1.404209 18 1 0 0.331169 2.515188 -0.881745 19 1 0 0.802188 -1.536172 -1.634519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1480486 0.7371162 0.6158443 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1303663918 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000574 -0.000671 -0.000227 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079937317E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 -0.000068875 -0.000060348 0.000045861 2 6 0.000085373 0.000004411 -0.000020159 3 6 -0.000054818 0.000038508 -0.000020430 4 6 -0.000064906 -0.000140447 0.000094073 5 6 0.000096101 0.000021528 -0.000026061 6 6 -0.000023144 0.000072505 -0.000033801 7 1 -0.000014768 0.000013962 -0.000020897 8 1 0.000005268 0.000003143 -0.000005696 9 1 -0.000018404 0.000002998 -0.000005876 10 6 0.000093576 -0.000031586 0.000037806 11 6 0.000003129 0.000089022 -0.000078705 12 1 -0.000004427 0.000002202 0.000007400 13 1 0.000003801 -0.000007093 0.000006999 14 1 -0.000006159 -0.000029002 0.000024193 15 16 0.000014682 0.000121835 -0.000070137 16 8 -0.000066858 -0.000102779 -0.000005732 17 8 0.000011121 0.000000858 0.000070945 18 1 0.000001726 -0.000013478 0.000015708 19 1 0.000007581 0.000013761 -0.000015492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140447 RMS 0.000050018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109149 RMS 0.000022660 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.62D-06 DEPred=-2.02D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 1.2411D+00 2.2569D-01 Trust test= 1.79D+00 RLast= 7.52D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00292 0.01425 0.01613 0.01743 Eigenvalues --- 0.01972 0.02082 0.02117 0.02121 0.02131 Eigenvalues --- 0.02475 0.04287 0.05187 0.05977 0.06751 Eigenvalues --- 0.07132 0.10243 0.10952 0.11653 0.12076 Eigenvalues --- 0.13708 0.16001 0.16003 0.16014 0.16026 Eigenvalues --- 0.19545 0.21364 0.22001 0.22565 0.22762 Eigenvalues --- 0.23896 0.24692 0.31249 0.32340 0.32764 Eigenvalues --- 0.32813 0.33218 0.34369 0.34870 0.34929 Eigenvalues --- 0.35000 0.35033 0.37385 0.38549 0.41717 Eigenvalues --- 0.43199 0.45150 0.45855 0.46645 0.58309 Eigenvalues --- 0.91801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.51055749D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37997 -0.66413 0.11259 0.38461 -0.21304 Iteration 1 RMS(Cart)= 0.00136847 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00005 -0.00007 -0.00010 -0.00017 2.63306 R2 2.64532 0.00005 0.00002 0.00014 0.00017 2.64549 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66219 0.00001 0.00016 -0.00006 0.00011 2.66230 R5 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R6 2.65496 -0.00007 -0.00009 -0.00014 -0.00022 2.65473 R7 2.81669 -0.00006 -0.00008 -0.00012 -0.00020 2.81649 R8 2.65731 0.00007 0.00005 0.00020 0.00025 2.65756 R9 2.84437 0.00004 0.00007 0.00009 0.00016 2.84453 R10 2.63360 -0.00004 -0.00007 -0.00004 -0.00011 2.63349 R11 2.05952 0.00000 -0.00001 0.00001 0.00000 2.05952 R12 2.05653 0.00000 -0.00002 0.00001 0.00000 2.05652 R13 2.09410 -0.00001 0.00004 -0.00002 0.00001 2.09412 R14 3.44449 0.00004 0.00026 0.00003 0.00029 3.44479 R15 2.09689 -0.00001 -0.00001 -0.00006 -0.00007 2.09682 R16 2.10136 -0.00002 -0.00005 -0.00008 -0.00013 2.10124 R17 2.69674 0.00001 0.00022 -0.00010 0.00012 2.69686 R18 2.09971 -0.00001 0.00000 -0.00003 -0.00003 2.09968 R19 3.18928 -0.00011 -0.00025 -0.00022 -0.00047 3.18881 R20 2.76663 -0.00007 -0.00002 -0.00003 -0.00005 2.76658 A1 2.09268 0.00001 0.00000 0.00003 0.00002 2.09270 A2 2.09550 0.00001 0.00002 0.00004 0.00005 2.09556 A3 2.09500 -0.00001 -0.00002 -0.00006 -0.00008 2.09493 A4 2.10865 0.00001 0.00003 0.00001 0.00004 2.10870 A5 2.08650 0.00002 0.00000 0.00012 0.00012 2.08662 A6 2.08803 -0.00002 -0.00003 -0.00014 -0.00017 2.08786 A7 2.08051 0.00000 -0.00008 0.00002 -0.00005 2.08046 A8 2.05721 0.00001 -0.00011 -0.00005 -0.00016 2.05705 A9 2.14529 -0.00001 0.00018 0.00003 0.00021 2.14551 A10 2.08615 0.00001 0.00004 0.00003 0.00008 2.08622 A11 2.15987 0.00002 0.00016 -0.00002 0.00013 2.16000 A12 2.03682 -0.00003 -0.00020 -0.00001 -0.00022 2.03660 A13 2.10891 -0.00002 0.00001 -0.00007 -0.00006 2.10886 A14 2.08864 0.00000 -0.00005 0.00002 -0.00003 2.08862 A15 2.08563 0.00001 0.00003 0.00005 0.00008 2.08571 A16 2.08947 -0.00001 -0.00001 -0.00003 -0.00003 2.08943 A17 2.09663 -0.00001 -0.00001 -0.00005 -0.00006 2.09656 A18 2.09709 0.00001 0.00002 0.00008 0.00010 2.09719 A19 1.93642 0.00001 -0.00009 -0.00001 -0.00010 1.93632 A20 1.98401 0.00000 0.00009 0.00016 0.00025 1.98426 A21 1.91358 -0.00001 0.00013 -0.00013 -0.00001 1.91357 A22 1.89615 -0.00001 -0.00020 -0.00023 -0.00043 1.89572 A23 1.85315 0.00001 0.00018 0.00011 0.00029 1.85344 A24 1.87502 0.00000 -0.00010 0.00010 0.00000 1.87502 A25 1.92886 -0.00001 0.00008 -0.00007 0.00002 1.92888 A26 2.00191 -0.00002 -0.00030 -0.00009 -0.00038 2.00152 A27 1.95175 0.00000 -0.00007 0.00015 0.00008 1.95183 A28 1.88238 0.00000 0.00013 -0.00012 0.00001 1.88239 A29 1.90848 0.00002 0.00019 0.00018 0.00037 1.90884 A30 1.78361 0.00000 -0.00002 -0.00004 -0.00006 1.78355 A31 1.69591 0.00002 0.00039 0.00016 0.00056 1.69646 A32 1.87825 -0.00003 -0.00040 -0.00006 -0.00047 1.87778 A33 1.91613 0.00001 0.00022 -0.00006 0.00016 1.91628 A34 2.05581 -0.00001 0.00006 -0.00014 -0.00008 2.05572 D1 0.00012 0.00000 0.00014 -0.00001 0.00013 0.00025 D2 3.13875 0.00000 0.00008 -0.00002 0.00006 3.13881 D3 -3.13933 0.00000 0.00013 -0.00004 0.00009 -3.13925 D4 -0.00070 0.00000 0.00006 -0.00005 0.00001 -0.00069 D5 -0.00150 0.00000 -0.00002 -0.00010 -0.00012 -0.00162 D6 -3.14037 0.00000 0.00005 -0.00022 -0.00018 -3.14054 D7 3.13795 0.00000 -0.00001 -0.00007 -0.00008 3.13787 D8 -0.00092 0.00000 0.00006 -0.00019 -0.00013 -0.00105 D9 -0.00058 0.00001 -0.00009 0.00016 0.00007 -0.00051 D10 -3.12281 0.00001 -0.00011 0.00037 0.00026 -3.12255 D11 -3.13921 0.00001 -0.00003 0.00017 0.00015 -3.13906 D12 0.02175 0.00001 -0.00004 0.00038 0.00034 0.02208 D13 0.00241 -0.00001 -0.00008 -0.00020 -0.00029 0.00213 D14 3.11467 -0.00002 -0.00040 -0.00028 -0.00067 3.11399 D15 3.12361 -0.00001 -0.00007 -0.00042 -0.00049 3.12312 D16 -0.04732 -0.00002 -0.00038 -0.00049 -0.00088 -0.04819 D17 -0.61299 -0.00002 -0.00130 -0.00094 -0.00223 -0.61523 D18 -2.75609 0.00000 -0.00103 -0.00075 -0.00178 -2.75787 D19 1.42836 0.00000 -0.00105 -0.00089 -0.00194 1.42642 D20 2.54874 -0.00001 -0.00131 -0.00072 -0.00204 2.54670 D21 0.40564 0.00000 -0.00105 -0.00054 -0.00158 0.40406 D22 -1.69310 0.00000 -0.00107 -0.00068 -0.00174 -1.69484 D23 -0.00385 0.00001 0.00020 0.00010 0.00030 -0.00355 D24 3.13548 0.00000 0.00008 0.00024 0.00032 3.13581 D25 -3.11814 0.00001 0.00050 0.00016 0.00066 -3.11748 D26 0.02119 0.00001 0.00037 0.00031 0.00068 0.02187 D27 -1.90008 0.00002 0.00123 0.00151 0.00273 -1.89734 D28 0.23217 0.00000 0.00124 0.00123 0.00248 0.23464 D29 2.25262 0.00000 0.00097 0.00123 0.00220 2.25482 D30 1.21294 0.00001 0.00092 0.00144 0.00236 1.21530 D31 -2.93800 -0.00001 0.00094 0.00116 0.00210 -2.93590 D32 -0.91754 -0.00001 0.00067 0.00116 0.00183 -0.91572 D33 0.00339 0.00000 -0.00015 0.00006 -0.00010 0.00329 D34 -3.14093 0.00000 -0.00022 0.00018 -0.00004 -3.14098 D35 -3.13595 0.00000 -0.00003 -0.00009 -0.00012 -3.13607 D36 0.00292 0.00000 -0.00010 0.00003 -0.00006 0.00285 D37 -0.79851 -0.00001 0.00128 0.00067 0.00195 -0.79656 D38 1.18150 0.00001 0.00156 0.00065 0.00221 1.18372 D39 -2.96358 -0.00001 0.00148 0.00075 0.00223 -2.96135 D40 -0.98357 0.00001 0.00176 0.00073 0.00249 -0.98108 D41 1.32185 -0.00001 0.00142 0.00068 0.00210 1.32395 D42 -2.98132 0.00000 0.00170 0.00066 0.00236 -2.97895 D43 -0.84648 0.00001 -0.00069 -0.00087 -0.00157 -0.84804 D44 1.31078 -0.00001 -0.00069 -0.00111 -0.00181 1.30898 D45 -2.96188 0.00002 -0.00044 -0.00097 -0.00142 -2.96330 D46 1.06558 -0.00002 -0.00040 -0.00005 -0.00045 1.06513 D47 -0.88357 0.00001 -0.00018 -0.00004 -0.00022 -0.88379 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005444 0.001800 NO RMS Displacement 0.001368 0.001200 NO Predicted change in Energy=-1.300604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884969 -1.021425 0.184465 2 6 0 1.622328 -1.390045 0.644128 3 6 0 0.532215 -0.502661 0.549271 4 6 0 0.729918 0.767848 -0.016636 5 6 0 2.007784 1.129370 -0.479335 6 6 0 3.080113 0.244944 -0.379486 7 1 0 -0.926163 -2.041640 0.916356 8 1 0 3.718395 -1.717767 0.261839 9 1 0 1.476356 -2.377367 1.079375 10 6 0 -0.783162 -0.955615 1.084034 11 6 0 -0.367288 1.781983 -0.199623 12 1 0 2.162459 2.112424 -0.923692 13 1 0 4.064545 0.536235 -0.740546 14 1 0 -0.623605 1.888833 -1.276315 15 16 0 -2.207496 -0.064989 0.376197 16 8 0 -1.571048 1.492092 0.510011 17 8 0 -2.306899 -0.440351 -1.035382 18 1 0 -0.085351 2.774639 0.212319 19 1 0 -0.810413 -0.805964 2.183148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.436729 1.408827 0.000000 4 C 2.808235 2.426831 1.404824 0.000000 5 C 2.415782 2.785354 2.428757 1.406318 0.000000 6 C 1.399933 2.417874 2.813057 2.434852 1.393581 7 H 4.012633 2.644521 2.151761 3.392094 4.539967 8 H 1.088797 2.155700 3.422111 3.897028 3.403193 9 H 2.150264 1.088831 2.164933 3.413325 3.874170 10 C 3.777399 2.483673 1.490422 2.543858 3.818464 11 C 4.310892 3.838261 2.567011 1.505263 2.478933 12 H 3.401623 3.875189 3.415550 2.163979 1.089850 13 H 2.161793 3.404747 3.901318 3.420150 2.156456 14 H 4.786811 4.413995 3.223031 2.162272 2.852397 15 S 5.185048 4.061417 2.779843 3.078366 4.463968 16 O 5.126386 4.303760 2.899016 2.469075 3.730739 17 O 5.364808 4.377385 3.252011 3.423426 4.624900 18 H 4.820133 4.521861 3.351958 2.178141 2.750729 19 H 4.206781 2.937340 2.136398 3.112644 4.333194 6 7 8 9 10 6 C 0.000000 7 H 4.791442 0.000000 8 H 2.161235 4.701617 0.000000 9 H 3.402474 2.431334 2.475919 0.000000 10 C 4.302108 1.108158 4.639062 2.669611 0.000000 11 C 3.778812 4.022169 5.399445 4.725997 3.052076 12 H 2.150751 5.493779 4.300789 4.963994 4.703245 13 H 1.088265 5.856443 2.491008 4.301152 5.390267 14 H 4.150205 4.510872 5.850337 5.306559 3.699675 15 S 5.350320 2.416761 6.153124 4.405941 1.822903 16 O 4.896926 3.615003 6.192172 4.958181 2.634679 17 O 5.469893 2.877471 6.294342 4.747341 2.660676 18 H 4.095090 4.939552 5.886651 5.452878 3.893793 19 H 4.775740 1.773430 5.003291 2.986124 1.109590 11 12 13 14 15 11 C 0.000000 12 H 2.651997 0.000000 13 H 4.635259 2.477063 0.000000 14 H 1.111927 2.817177 4.908698 0.000000 15 S 2.670064 5.052459 6.398990 3.009473 0.000000 16 O 1.427115 4.047146 5.851279 2.060586 1.687446 17 O 3.065836 5.148232 6.452592 2.883855 1.464012 18 H 1.111104 2.604170 4.810410 1.813946 3.548781 19 H 3.545621 5.196865 5.840779 4.389158 2.401240 16 17 18 19 16 O 0.000000 17 O 2.581482 0.000000 18 H 1.985156 4.102218 0.000000 19 H 2.942619 3.568204 4.150975 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958184 -0.860183 0.128869 2 6 0 -1.718996 -1.443559 -0.127101 3 6 0 -0.559155 -0.652447 -0.244164 4 6 0 -0.662653 0.741143 -0.100198 5 6 0 -1.917711 1.319828 0.159957 6 6 0 -3.059435 0.528690 0.272364 7 1 0 0.770189 -2.333026 -0.047764 8 1 0 -3.846332 -1.483498 0.219155 9 1 0 -1.646337 -2.524581 -0.235098 10 6 0 0.727494 -1.342711 -0.543210 11 6 0 0.512599 1.678985 -0.171263 12 1 0 -1.999686 2.400223 0.277430 13 1 0 -4.025324 0.988038 0.473308 14 1 0 0.744251 2.090466 0.835415 15 16 0 2.201695 -0.385877 -0.059295 16 8 0 1.707646 1.098323 -0.692177 17 8 0 2.224885 -0.318314 1.402973 18 1 0 0.330889 2.516275 -0.878709 19 1 0 0.801221 -1.538421 -1.632912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487734 0.7369489 0.6156413 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1239265611 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000084 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082171447E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 -0.000029039 -0.000029241 0.000024497 2 6 0.000066311 -0.000014781 -0.000011346 3 6 -0.000010452 0.000045628 -0.000019445 4 6 -0.000019061 -0.000020626 0.000008105 5 6 0.000040290 -0.000005855 -0.000002919 6 6 -0.000026686 0.000045924 -0.000014373 7 1 -0.000010490 0.000001609 -0.000002172 8 1 0.000004645 0.000004004 -0.000005655 9 1 -0.000007776 -0.000002934 -0.000002373 10 6 -0.000003575 -0.000010091 0.000021585 11 6 0.000016321 0.000020989 -0.000000470 12 1 -0.000007253 -0.000004185 0.000005262 13 1 0.000001227 -0.000006263 0.000005613 14 1 0.000004080 -0.000009827 0.000000243 15 16 -0.000000854 0.000038761 -0.000012456 16 8 -0.000026245 -0.000050443 -0.000009838 17 8 0.000003063 0.000005901 0.000021818 18 1 0.000002773 -0.000012272 -0.000001369 19 1 0.000002723 0.000003702 -0.000004706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066311 RMS 0.000019958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044645 RMS 0.000010142 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.23D-07 DEPred=-1.30D-07 R= 1.72D+00 Trust test= 1.72D+00 RLast= 9.81D-03 DXMaxT set to 7.38D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00278 0.01090 0.01612 0.01741 Eigenvalues --- 0.01983 0.02072 0.02118 0.02121 0.02132 Eigenvalues --- 0.02480 0.04333 0.05315 0.05990 0.06549 Eigenvalues --- 0.07006 0.10086 0.10888 0.11471 0.12056 Eigenvalues --- 0.12484 0.15812 0.16002 0.16003 0.16053 Eigenvalues --- 0.19660 0.21381 0.21992 0.22152 0.22620 Eigenvalues --- 0.23229 0.24583 0.29357 0.32222 0.32766 Eigenvalues --- 0.32921 0.33207 0.34252 0.34885 0.34934 Eigenvalues --- 0.35002 0.35046 0.37714 0.38437 0.42140 Eigenvalues --- 0.43089 0.44534 0.46156 0.46334 0.58431 Eigenvalues --- 0.90761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.16019264D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44204 -0.42444 -0.11611 0.12609 -0.02758 Iteration 1 RMS(Cart)= 0.00038315 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00003 -0.00010 -0.00002 -0.00012 2.63294 R2 2.64549 0.00002 0.00006 0.00004 0.00010 2.64559 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66230 0.00004 0.00001 0.00014 0.00015 2.66245 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65473 -0.00002 -0.00011 -0.00001 -0.00012 2.65461 R7 2.81649 0.00003 -0.00007 0.00010 0.00002 2.81651 R8 2.65756 0.00001 0.00008 0.00001 0.00009 2.65764 R9 2.84453 -0.00001 0.00004 -0.00005 -0.00001 2.84453 R10 2.63349 -0.00003 -0.00008 -0.00004 -0.00012 2.63336 R11 2.05952 -0.00001 -0.00001 -0.00002 -0.00003 2.05949 R12 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R13 2.09412 0.00000 -0.00001 0.00000 -0.00001 2.09410 R14 3.44479 0.00001 0.00011 0.00004 0.00016 3.44494 R15 2.09682 0.00000 -0.00003 -0.00001 -0.00004 2.09678 R16 2.10124 0.00000 -0.00007 0.00004 -0.00003 2.10121 R17 2.69686 0.00001 0.00003 0.00007 0.00009 2.69695 R18 2.09968 -0.00001 -0.00002 -0.00003 -0.00005 2.09963 R19 3.18881 -0.00004 -0.00017 -0.00013 -0.00029 3.18852 R20 2.76658 -0.00002 -0.00004 -0.00001 -0.00005 2.76653 A1 2.09270 0.00000 0.00002 -0.00001 0.00001 2.09270 A2 2.09556 0.00001 0.00003 0.00006 0.00009 2.09564 A3 2.09493 -0.00001 -0.00004 -0.00005 -0.00009 2.09484 A4 2.10870 0.00000 0.00001 -0.00001 -0.00001 2.10869 A5 2.08662 0.00001 0.00007 0.00003 0.00010 2.08672 A6 2.08786 0.00000 -0.00008 -0.00001 -0.00009 2.08777 A7 2.08046 -0.00001 -0.00001 -0.00002 -0.00003 2.08043 A8 2.05705 0.00001 0.00001 0.00002 0.00003 2.05707 A9 2.14551 -0.00001 0.00000 0.00000 0.00000 2.14551 A10 2.08622 0.00001 0.00004 0.00001 0.00004 2.08627 A11 2.16000 0.00000 0.00007 0.00002 0.00009 2.16009 A12 2.03660 -0.00001 -0.00011 -0.00003 -0.00013 2.03647 A13 2.10886 0.00000 -0.00004 0.00001 -0.00002 2.10883 A14 2.08862 -0.00001 -0.00001 -0.00006 -0.00006 2.08855 A15 2.08571 0.00001 0.00004 0.00004 0.00009 2.08580 A16 2.08943 0.00000 -0.00001 0.00002 0.00001 2.08944 A17 2.09656 -0.00001 -0.00003 -0.00006 -0.00010 2.09647 A18 2.09719 0.00001 0.00004 0.00004 0.00008 2.09727 A19 1.93632 0.00001 0.00004 0.00006 0.00010 1.93642 A20 1.98426 0.00000 0.00001 0.00001 0.00002 1.98428 A21 1.91357 -0.00001 -0.00004 0.00000 -0.00004 1.91353 A22 1.89572 -0.00001 -0.00015 -0.00005 -0.00019 1.89552 A23 1.85344 0.00000 0.00012 0.00000 0.00012 1.85355 A24 1.87502 0.00000 0.00002 -0.00002 0.00000 1.87502 A25 1.92888 -0.00001 -0.00006 -0.00003 -0.00009 1.92879 A26 2.00152 0.00000 -0.00005 0.00005 0.00000 2.00152 A27 1.95183 0.00000 0.00000 -0.00006 -0.00006 1.95177 A28 1.88239 0.00000 -0.00005 0.00003 -0.00002 1.88237 A29 1.90884 0.00001 0.00018 0.00000 0.00018 1.90902 A30 1.78355 0.00000 0.00000 0.00001 0.00000 1.78355 A31 1.69646 0.00000 0.00014 0.00004 0.00018 1.69664 A32 1.87778 -0.00001 -0.00013 -0.00002 -0.00015 1.87762 A33 1.91628 0.00000 0.00003 0.00007 0.00010 1.91638 A34 2.05572 0.00001 0.00001 0.00022 0.00023 2.05595 D1 0.00025 0.00000 0.00001 0.00002 0.00002 0.00027 D2 3.13881 0.00000 0.00002 -0.00003 -0.00001 3.13879 D3 -3.13925 0.00000 0.00000 0.00004 0.00004 -3.13921 D4 -0.00069 0.00000 0.00001 0.00000 0.00001 -0.00068 D5 -0.00162 0.00000 -0.00011 -0.00005 -0.00016 -0.00178 D6 -3.14054 0.00000 -0.00012 -0.00002 -0.00014 -3.14069 D7 3.13787 0.00000 -0.00010 -0.00007 -0.00017 3.13770 D8 -0.00105 0.00000 -0.00011 -0.00005 -0.00016 -0.00121 D9 -0.00051 0.00000 0.00015 0.00008 0.00024 -0.00027 D10 -3.12255 0.00001 0.00027 0.00013 0.00040 -3.12215 D11 -3.13906 0.00000 0.00014 0.00013 0.00027 -3.13879 D12 0.02208 0.00001 0.00025 0.00018 0.00043 0.02251 D13 0.00213 -0.00001 -0.00021 -0.00015 -0.00036 0.00177 D14 3.11399 -0.00001 -0.00035 -0.00012 -0.00047 3.11352 D15 3.12312 -0.00001 -0.00033 -0.00020 -0.00053 3.12259 D16 -0.04819 -0.00001 -0.00047 -0.00017 -0.00064 -0.04884 D17 -0.61523 0.00000 -0.00028 0.00014 -0.00014 -0.61536 D18 -2.75787 0.00000 -0.00012 0.00015 0.00003 -2.75784 D19 1.42642 0.00000 -0.00013 0.00018 0.00004 1.42646 D20 2.54670 0.00000 -0.00016 0.00019 0.00003 2.54673 D21 0.40406 0.00000 0.00000 0.00020 0.00020 0.40426 D22 -1.69484 0.00000 -0.00002 0.00022 0.00021 -1.69463 D23 -0.00355 0.00000 0.00011 0.00012 0.00023 -0.00332 D24 3.13581 0.00000 0.00022 -0.00003 0.00019 3.13600 D25 -3.11748 0.00000 0.00024 0.00009 0.00033 -3.11715 D26 0.02187 0.00000 0.00034 -0.00005 0.00029 0.02216 D27 -1.89734 0.00000 0.00067 -0.00025 0.00042 -1.89692 D28 0.23464 0.00000 0.00052 -0.00019 0.00033 0.23497 D29 2.25482 0.00000 0.00049 -0.00019 0.00029 2.25511 D30 1.21530 0.00000 0.00054 -0.00022 0.00032 1.21562 D31 -2.93590 0.00000 0.00039 -0.00017 0.00022 -2.93568 D32 -0.91572 0.00000 0.00035 -0.00017 0.00018 -0.91553 D33 0.00329 0.00000 0.00005 -0.00002 0.00003 0.00332 D34 -3.14098 0.00000 0.00006 -0.00004 0.00002 -3.14096 D35 -3.13607 0.00000 -0.00005 0.00013 0.00007 -3.13600 D36 0.00285 0.00000 -0.00004 0.00010 0.00006 0.00291 D37 -0.79656 0.00001 0.00026 0.00005 0.00031 -0.79625 D38 1.18372 0.00000 0.00031 0.00014 0.00045 1.18416 D39 -2.96135 0.00000 0.00031 0.00001 0.00032 -2.96103 D40 -0.98108 0.00000 0.00037 0.00009 0.00045 -0.98062 D41 1.32395 0.00000 0.00023 0.00004 0.00028 1.32423 D42 -2.97895 0.00000 0.00029 0.00013 0.00041 -2.97854 D43 -0.84804 0.00000 -0.00014 0.00040 0.00026 -0.84778 D44 1.30898 -0.00001 -0.00029 0.00042 0.00013 1.30911 D45 -2.96330 0.00000 -0.00011 0.00044 0.00033 -2.96297 D46 1.06513 -0.00001 -0.00021 -0.00033 -0.00054 1.06459 D47 -0.88379 0.00000 -0.00014 -0.00034 -0.00048 -0.88427 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-4.130970D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9028 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0666 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5545 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6258 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2014 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.86 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9285 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5318 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.759 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6888 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8287 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6688 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5024 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7155 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1243 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.16 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9429 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6896 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6394 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.6166 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1941 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.4307 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5167 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6787 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8314 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.853 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3686 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1899 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2002 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5886 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7948 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7842 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0143 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8403 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8655 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0395 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.093 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9399 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7869 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0601 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0293 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9089 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8551 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2652 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1218 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4188 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9417 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7613 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -35.2499 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0144 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 81.7276 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 145.9153 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1507 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -97.1072 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2032 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6686 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6185 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2533 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.7098 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4441 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.1917 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6317 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.2144 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4668 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1884 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9647 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6836 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1633 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6395 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 67.822 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -169.673 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -56.2115 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) 75.857 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -170.6815 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.5893 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 74.999 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.7847 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 61.0277 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -50.6374 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884969 -1.021425 0.184465 2 6 0 1.622328 -1.390045 0.644128 3 6 0 0.532215 -0.502661 0.549271 4 6 0 0.729918 0.767848 -0.016636 5 6 0 2.007784 1.129370 -0.479335 6 6 0 3.080113 0.244944 -0.379486 7 1 0 -0.926163 -2.041640 0.916356 8 1 0 3.718395 -1.717767 0.261839 9 1 0 1.476356 -2.377367 1.079375 10 6 0 -0.783162 -0.955615 1.084034 11 6 0 -0.367288 1.781983 -0.199623 12 1 0 2.162459 2.112424 -0.923692 13 1 0 4.064545 0.536235 -0.740546 14 1 0 -0.623605 1.888833 -1.276315 15 16 0 -2.207496 -0.064989 0.376197 16 8 0 -1.571048 1.492092 0.510011 17 8 0 -2.306899 -0.440351 -1.035382 18 1 0 -0.085351 2.774639 0.212319 19 1 0 -0.810413 -0.805964 2.183148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.436729 1.408827 0.000000 4 C 2.808235 2.426831 1.404824 0.000000 5 C 2.415782 2.785354 2.428757 1.406318 0.000000 6 C 1.399933 2.417874 2.813057 2.434852 1.393581 7 H 4.012633 2.644521 2.151761 3.392094 4.539967 8 H 1.088797 2.155700 3.422111 3.897028 3.403193 9 H 2.150264 1.088831 2.164933 3.413325 3.874170 10 C 3.777399 2.483673 1.490422 2.543858 3.818464 11 C 4.310892 3.838261 2.567011 1.505263 2.478933 12 H 3.401623 3.875189 3.415550 2.163979 1.089850 13 H 2.161793 3.404747 3.901318 3.420150 2.156456 14 H 4.786811 4.413995 3.223031 2.162272 2.852397 15 S 5.185048 4.061417 2.779843 3.078366 4.463968 16 O 5.126386 4.303760 2.899016 2.469075 3.730739 17 O 5.364808 4.377385 3.252011 3.423426 4.624900 18 H 4.820133 4.521861 3.351958 2.178141 2.750729 19 H 4.206781 2.937340 2.136398 3.112644 4.333194 6 7 8 9 10 6 C 0.000000 7 H 4.791442 0.000000 8 H 2.161235 4.701617 0.000000 9 H 3.402474 2.431334 2.475919 0.000000 10 C 4.302108 1.108158 4.639062 2.669611 0.000000 11 C 3.778812 4.022169 5.399445 4.725997 3.052076 12 H 2.150751 5.493779 4.300789 4.963994 4.703245 13 H 1.088265 5.856443 2.491008 4.301152 5.390267 14 H 4.150205 4.510872 5.850337 5.306559 3.699675 15 S 5.350320 2.416761 6.153124 4.405941 1.822903 16 O 4.896926 3.615003 6.192172 4.958181 2.634679 17 O 5.469893 2.877471 6.294342 4.747341 2.660676 18 H 4.095090 4.939552 5.886651 5.452878 3.893793 19 H 4.775740 1.773430 5.003291 2.986124 1.109590 11 12 13 14 15 11 C 0.000000 12 H 2.651997 0.000000 13 H 4.635259 2.477063 0.000000 14 H 1.111927 2.817177 4.908698 0.000000 15 S 2.670064 5.052459 6.398990 3.009473 0.000000 16 O 1.427115 4.047146 5.851279 2.060586 1.687446 17 O 3.065836 5.148232 6.452592 2.883855 1.464012 18 H 1.111104 2.604170 4.810410 1.813946 3.548781 19 H 3.545621 5.196865 5.840779 4.389158 2.401240 16 17 18 19 16 O 0.000000 17 O 2.581482 0.000000 18 H 1.985156 4.102218 0.000000 19 H 2.942619 3.568204 4.150975 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958184 -0.860183 0.128869 2 6 0 -1.718996 -1.443559 -0.127101 3 6 0 -0.559155 -0.652447 -0.244164 4 6 0 -0.662653 0.741143 -0.100198 5 6 0 -1.917711 1.319828 0.159957 6 6 0 -3.059435 0.528690 0.272364 7 1 0 0.770189 -2.333026 -0.047764 8 1 0 -3.846332 -1.483498 0.219155 9 1 0 -1.646337 -2.524581 -0.235098 10 6 0 0.727494 -1.342711 -0.543210 11 6 0 0.512599 1.678985 -0.171263 12 1 0 -1.999686 2.400223 0.277430 13 1 0 -4.025324 0.988038 0.473308 14 1 0 0.744251 2.090466 0.835415 15 16 0 2.201695 -0.385877 -0.059295 16 8 0 1.707646 1.098323 -0.692177 17 8 0 2.224885 -0.318314 1.402973 18 1 0 0.330889 2.516275 -0.878709 19 1 0 0.801221 -1.538421 -1.632912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487734 0.7369489 0.6156413 ********************************************************************** 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 -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201271 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092780 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142160 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807106 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019460 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852897 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784104 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572248 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691576 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844770 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805151 Mulliken charges: 1 1 C -0.119033 2 C -0.201271 3 C 0.103061 4 C -0.092780 5 C -0.142160 6 C -0.158012 7 H 0.192894 8 H 0.145596 9 H 0.152067 10 C -0.606980 11 C -0.019460 12 H 0.147643 13 H 0.149182 14 H 0.147103 15 S 1.215896 16 O -0.572248 17 O -0.691576 18 H 0.155230 19 H 0.194849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049205 3 C 0.103061 4 C -0.092780 5 C 0.005483 6 C -0.008830 10 C -0.219237 11 C 0.282873 15 S 1.215896 16 O -0.572248 17 O -0.691576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4417 Y= -0.9259 Z= -2.6654 Tot= 3.1686 N-N= 3.431239265611D+02 E-N=-6.145788058016D+02 KE=-3.440775505693D+01 1|1| IMPERIAL COLLEGE-CHWS-147|FOpt|RPM6|ZDO|C8H8O2S1|YRT13|19-Oct-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,2.8849688467,-1.0214245401,0.184464526|C,1.6223280 733,-1.3900451656,0.6441275748|C,0.532215424,-0.5026607383,0.549271166 3|C,0.7299182481,0.767848039,-0.0166364243|C,2.0077841567,1.1293701324 ,-0.4793349671|C,3.0801133882,0.2449440445,-0.3794862141|H,-0.92616268 98,-2.0416395824,0.9163561025|H,3.7183953966,-1.7177670605,0.261839462 3|H,1.4763560967,-2.377366884,1.0793745869|C,-0.7831621739,-0.95561509 91,1.0840340459|C,-0.367288201,1.7819829285,-0.1996234264|H,2.16245884 67,2.1124237768,-0.9236920728|H,4.0645447424,0.5362352336,-0.740546298 8|H,-0.6236047775,1.8888327256,-1.2763153823|S,-2.2074957654,-0.064989 4298,0.376196544|O,-1.5710481337,1.4920915503,0.5100113845|O,-2.306898 7827,-0.4403505613,-1.0353823368|H,-0.0853514613,2.774639212,0.2123189 355|H,-0.8104132342,-0.8059635815,2.1831477939||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0780082|RMSD=9.060e-009|RMSF=1.996e-005|Dipole=0.59 62511,-0.0785785,1.0919764|PG=C01 [X(C8H8O2S1)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 5 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:44:08 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8849688467,-1.0214245401,0.184464526 C,0,1.6223280733,-1.3900451656,0.6441275748 C,0,0.532215424,-0.5026607383,0.5492711663 C,0,0.7299182481,0.767848039,-0.0166364243 C,0,2.0077841567,1.1293701324,-0.4793349671 C,0,3.0801133882,0.2449440445,-0.3794862141 H,0,-0.9261626898,-2.0416395824,0.9163561025 H,0,3.7183953966,-1.7177670605,0.2618394623 H,0,1.4763560967,-2.377366884,1.0793745869 C,0,-0.7831621739,-0.9556150991,1.0840340459 C,0,-0.367288201,1.7819829285,-0.1996234264 H,0,2.1624588467,2.1124237768,-0.9236920728 H,0,4.0645447424,0.5362352336,-0.7405462988 H,0,-0.6236047775,1.8888327256,-1.2763153823 S,0,-2.2074957654,-0.0649894298,0.376196544 O,0,-1.5710481337,1.4920915503,0.5100113845 O,0,-2.3068987827,-0.4403505613,-1.0353823368 H,0,-0.0853514613,2.774639212,0.2123189355 H,0,-0.8104132342,-0.8059635815,2.1831477939 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9028 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0666 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0305 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5545 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6258 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2014 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.86 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9285 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5318 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.759 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6888 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8287 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6688 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5024 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7155 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1243 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.16 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9429 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6896 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6394 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.6166 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1941 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.4307 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5167 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6787 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8314 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.853 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3686 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.1899 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.2002 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.5886 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7948 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.7842 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0143 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8403 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8655 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0395 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.093 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9399 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7869 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0601 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0293 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.9089 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8551 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2652 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1218 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4188 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9417 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7613 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -35.2499 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -158.0144 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 81.7276 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 145.9153 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.1507 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -97.1072 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2032 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6686 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6185 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2533 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.7098 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 13.4441 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.1917 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6317 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -168.2144 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4668 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1884 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9647 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6836 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1633 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -45.6395 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 67.822 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) -169.673 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -56.2115 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) 75.857 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -170.6815 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -48.5893 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 74.999 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -169.7847 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 61.0277 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -50.6374 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 2.884969 -1.021425 0.184465 2 6 0 1.622328 -1.390045 0.644128 3 6 0 0.532215 -0.502661 0.549271 4 6 0 0.729918 0.767848 -0.016636 5 6 0 2.007784 1.129370 -0.479335 6 6 0 3.080113 0.244944 -0.379486 7 1 0 -0.926163 -2.041640 0.916356 8 1 0 3.718395 -1.717767 0.261839 9 1 0 1.476356 -2.377367 1.079375 10 6 0 -0.783162 -0.955615 1.084034 11 6 0 -0.367288 1.781983 -0.199623 12 1 0 2.162459 2.112424 -0.923692 13 1 0 4.064545 0.536235 -0.740546 14 1 0 -0.623605 1.888833 -1.276315 15 16 0 -2.207496 -0.064989 0.376197 16 8 0 -1.571048 1.492092 0.510011 17 8 0 -2.306899 -0.440351 -1.035382 18 1 0 -0.085351 2.774639 0.212319 19 1 0 -0.810413 -0.805964 2.183148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.436729 1.408827 0.000000 4 C 2.808235 2.426831 1.404824 0.000000 5 C 2.415782 2.785354 2.428757 1.406318 0.000000 6 C 1.399933 2.417874 2.813057 2.434852 1.393581 7 H 4.012633 2.644521 2.151761 3.392094 4.539967 8 H 1.088797 2.155700 3.422111 3.897028 3.403193 9 H 2.150264 1.088831 2.164933 3.413325 3.874170 10 C 3.777399 2.483673 1.490422 2.543858 3.818464 11 C 4.310892 3.838261 2.567011 1.505263 2.478933 12 H 3.401623 3.875189 3.415550 2.163979 1.089850 13 H 2.161793 3.404747 3.901318 3.420150 2.156456 14 H 4.786811 4.413995 3.223031 2.162272 2.852397 15 S 5.185048 4.061417 2.779843 3.078366 4.463968 16 O 5.126386 4.303760 2.899016 2.469075 3.730739 17 O 5.364808 4.377385 3.252011 3.423426 4.624900 18 H 4.820133 4.521861 3.351958 2.178141 2.750729 19 H 4.206781 2.937340 2.136398 3.112644 4.333194 6 7 8 9 10 6 C 0.000000 7 H 4.791442 0.000000 8 H 2.161235 4.701617 0.000000 9 H 3.402474 2.431334 2.475919 0.000000 10 C 4.302108 1.108158 4.639062 2.669611 0.000000 11 C 3.778812 4.022169 5.399445 4.725997 3.052076 12 H 2.150751 5.493779 4.300789 4.963994 4.703245 13 H 1.088265 5.856443 2.491008 4.301152 5.390267 14 H 4.150205 4.510872 5.850337 5.306559 3.699675 15 S 5.350320 2.416761 6.153124 4.405941 1.822903 16 O 4.896926 3.615003 6.192172 4.958181 2.634679 17 O 5.469893 2.877471 6.294342 4.747341 2.660676 18 H 4.095090 4.939552 5.886651 5.452878 3.893793 19 H 4.775740 1.773430 5.003291 2.986124 1.109590 11 12 13 14 15 11 C 0.000000 12 H 2.651997 0.000000 13 H 4.635259 2.477063 0.000000 14 H 1.111927 2.817177 4.908698 0.000000 15 S 2.670064 5.052459 6.398990 3.009473 0.000000 16 O 1.427115 4.047146 5.851279 2.060586 1.687446 17 O 3.065836 5.148232 6.452592 2.883855 1.464012 18 H 1.111104 2.604170 4.810410 1.813946 3.548781 19 H 3.545621 5.196865 5.840779 4.389158 2.401240 16 17 18 19 16 O 0.000000 17 O 2.581482 0.000000 18 H 1.985156 4.102218 0.000000 19 H 2.942619 3.568204 4.150975 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958184 -0.860183 0.128869 2 6 0 -1.718996 -1.443559 -0.127101 3 6 0 -0.559155 -0.652447 -0.244164 4 6 0 -0.662653 0.741143 -0.100198 5 6 0 -1.917711 1.319828 0.159957 6 6 0 -3.059435 0.528690 0.272364 7 1 0 0.770189 -2.333026 -0.047764 8 1 0 -3.846332 -1.483498 0.219155 9 1 0 -1.646337 -2.524581 -0.235098 10 6 0 0.727494 -1.342711 -0.543210 11 6 0 0.512599 1.678985 -0.171263 12 1 0 -1.999686 2.400223 0.277430 13 1 0 -4.025324 0.988038 0.473308 14 1 0 0.744251 2.090466 0.835415 15 16 0 2.201695 -0.385877 -0.059295 16 8 0 1.707646 1.098323 -0.692177 17 8 0 2.224885 -0.318314 1.402973 18 1 0 0.330889 2.516275 -0.878709 19 1 0 0.801221 -1.538421 -1.632912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487734 0.7369489 0.6156413 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1239265611 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E3_EndoReactantfromIRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082171440E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201271 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092780 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142160 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807106 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019460 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852897 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784104 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572248 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691576 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844770 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805151 Mulliken charges: 1 1 C -0.119033 2 C -0.201271 3 C 0.103061 4 C -0.092780 5 C -0.142160 6 C -0.158012 7 H 0.192894 8 H 0.145596 9 H 0.152067 10 C -0.606980 11 C -0.019460 12 H 0.147643 13 H 0.149182 14 H 0.147103 15 S 1.215896 16 O -0.572248 17 O -0.691576 18 H 0.155230 19 H 0.194849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049205 3 C 0.103061 4 C -0.092780 5 C 0.005483 6 C -0.008830 10 C -0.219237 11 C 0.282873 15 S 1.215896 16 O -0.572248 17 O -0.691576 APT charges: 1 1 C -0.133476 2 C -0.242745 3 C 0.192384 4 C -0.109765 5 C -0.124426 6 C -0.241833 7 H 0.217871 8 H 0.180702 9 H 0.178505 10 C -0.813862 11 C 0.083838 12 H 0.170479 13 H 0.188373 14 H 0.113385 15 S 1.564279 16 O -0.781094 17 O -0.775140 18 H 0.131740 19 H 0.200802 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047226 2 C -0.064240 3 C 0.192384 4 C -0.109765 5 C 0.046052 6 C -0.053460 10 C -0.395188 11 C 0.328963 15 S 1.564279 16 O -0.781094 17 O -0.775140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4417 Y= -0.9259 Z= -2.6654 Tot= 3.1686 N-N= 3.431239265611D+02 E-N=-6.145788057985D+02 KE=-3.440775505717D+01 Exact polarizability: 119.838 0.604 102.522 -1.176 0.687 50.099 Approx polarizability: 87.920 -0.831 93.841 -2.995 0.622 44.302 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 --- -0.5449 -0.0932 -0.0884 1.0264 1.4405 2.5475 Low frequencies --- 27.9746 97.2831 141.3761 Diagonal vibrational polarizability: 183.8535970 48.7864572 58.7866143 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.9744 97.2830 141.3761 Red. masses -- 4.1164 5.3594 2.9724 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6977 9.0601 11.4184 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 8 1 0.09 -0.04 0.22 0.05 -0.05 0.28 0.05 -0.01 0.14 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.21 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 16 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 19 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.5549 254.8528 294.4090 Red. masses -- 3.1013 3.3820 7.3354 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3641 3.3194 19.5737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 -0.11 0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 -0.16 -0.08 0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 -0.08 -0.19 -0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 0.06 -0.19 -0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 0.12 -0.07 0.01 6 6 -0.02 0.01 -0.15 0.06 0.01 0.01 0.02 0.07 -0.02 7 1 0.07 -0.05 -0.22 0.05 0.08 0.61 0.06 -0.11 -0.17 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 -0.04 -0.08 -0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 15 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 16 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 18 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.08 -0.23 -0.21 19 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 338.9907 393.0245 410.0983 Red. masses -- 5.8851 9.0055 2.4853 Frc consts -- 0.3985 0.8196 0.2463 IR Inten -- 20.3475 26.3235 12.1215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 0.11 -0.02 -0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 0.14 0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 8 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 -0.32 -0.06 0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 10 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 12 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 -0.04 -0.26 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 16 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 17 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 19 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0705 454.8372 568.7211 Red. masses -- 6.2554 2.6996 6.2557 Frc consts -- 0.7041 0.3290 1.1921 IR Inten -- 21.6983 1.4223 1.5871 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 0.08 0.16 0.02 12 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 16 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 19 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.8813 639.1839 663.1347 Red. masses -- 6.2112 3.4247 5.8116 Frc consts -- 1.3791 0.8244 1.5057 IR Inten -- 36.0320 26.3853 68.1221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 -0.02 0.00 0.06 2 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 0.02 0.10 -0.06 3 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 0.08 0.00 0.19 4 6 0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 0.04 -0.19 5 6 0.18 -0.07 -0.07 0.05 -0.05 0.07 0.02 -0.07 0.05 6 6 0.19 -0.10 -0.02 0.01 0.00 -0.08 -0.05 -0.02 -0.05 7 1 -0.12 0.12 0.07 0.06 -0.15 -0.23 0.17 -0.10 -0.20 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 0.05 -0.09 0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 -0.01 0.12 -0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 0.01 -0.03 0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 0.08 -0.08 -0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 0.05 -0.09 0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 -0.04 0.04 -0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 0.03 -0.23 0.06 15 16 0.13 0.02 -0.02 0.05 -0.10 0.01 -0.09 0.18 -0.05 16 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 0.03 -0.32 0.17 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.05 18 1 0.13 0.07 -0.18 0.00 0.32 0.19 0.46 -0.01 -0.02 19 1 -0.05 0.07 0.02 -0.11 0.34 0.00 -0.12 0.21 -0.04 16 17 18 A A A Frequencies -- 746.9879 792.7640 828.0632 Red. masses -- 4.9318 1.2670 4.6014 Frc consts -- 1.6214 0.4691 1.8590 IR Inten -- 22.7629 47.7890 13.0804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.11 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8590 873.4649 897.5115 Red. masses -- 1.9681 2.7178 1.4063 Frc consts -- 0.8474 1.2217 0.6674 IR Inten -- 41.3094 16.6287 10.1521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 16 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 19 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.02 22 23 24 A A A Frequencies -- 943.8596 971.1769 984.4362 Red. masses -- 1.6089 1.7346 1.7163 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2848 8.7378 0.4733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 19 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0160 1070.2375 1092.8788 Red. masses -- 2.3462 5.3102 1.7039 Frc consts -- 1.5474 3.5836 1.1991 IR Inten -- 95.4767 124.4238 39.7520 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 0.01 -0.05 -0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 -0.04 0.00 0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 0.02 0.04 -0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.02 0.04 -0.05 0.00 5 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 -0.05 0.02 0.01 6 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 -0.58 0.05 0.08 0.17 0.09 0.13 0.59 0.01 -0.02 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 -0.05 0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 0.01 -0.01 0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 0.01 0.01 -0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 0.13 0.04 -0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 -0.07 -0.11 0.00 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 0.02 -0.01 0.00 15 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 0.08 16 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 -0.13 18 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 -0.07 0.04 0.05 19 1 0.66 -0.13 0.05 0.14 -0.10 0.02 -0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.6140 1151.5140 1155.3777 Red. masses -- 5.7594 1.2213 1.3544 Frc consts -- 4.2158 0.9541 1.0652 IR Inten -- 37.0892 4.8363 4.0799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.06 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 19 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 31 32 33 A A A Frequencies -- 1162.5040 1204.4356 1235.0008 Red. masses -- 1.3675 1.1580 1.1519 Frc consts -- 1.0888 0.9897 1.0351 IR Inten -- 22.2252 39.4259 44.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 4 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 5 6 0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 19 1 0.02 0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.6948 1245.3197 1275.7849 Red. masses -- 1.1661 1.2195 1.4370 Frc consts -- 1.0610 1.1143 1.3781 IR Inten -- 19.1467 4.0984 45.7784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.05 0.01 -0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 7 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.31 0.00 0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 0.20 -0.01 -0.04 13 1 -0.04 -0.08 0.00 0.03 0.07 0.00 0.22 0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 19 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 37 38 39 A A A Frequencies -- 1282.1335 1304.3010 1347.7606 Red. masses -- 2.0743 1.3128 4.2126 Frc consts -- 2.0090 1.3159 4.5084 IR Inten -- 32.8359 16.5301 1.8506 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 19 1 0.00 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 40 41 42 A A A Frequencies -- 1477.8829 1535.4362 1645.0339 Red. masses -- 4.6874 4.9087 10.4027 Frc consts -- 6.0321 6.8184 16.5861 IR Inten -- 18.4477 35.5881 0.9422 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.17 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 19 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.5818 2647.9261 2663.4967 Red. masses -- 10.6770 1.0840 1.0861 Frc consts -- 17.0763 4.4781 4.5396 IR Inten -- 16.7148 51.2379 102.2991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 0.62 -0.27 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.06 -0.02 0.03 0.00 0.00 -0.01 0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.5838 2732.1002 2747.7423 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7577 IR Inten -- 65.5760 102.8489 26.3243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4757 2757.7634 2767.2890 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1053 205.8700 130.6315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.62 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.893682448.936562931.48192 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 Z 0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14877 0.73695 0.61564 Zero-point vibrational energy 355783.8 (Joules/Mol) 85.03436 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.25 139.97 203.41 324.52 366.68 (Kelvin) 423.59 487.73 565.47 590.04 628.85 654.41 818.26 883.24 919.64 954.10 1074.75 1140.61 1191.40 1229.95 1256.72 1291.32 1358.00 1397.31 1416.38 1522.25 1539.83 1572.41 1603.68 1656.77 1662.33 1672.58 1732.91 1776.89 1787.96 1791.74 1835.57 1844.70 1876.60 1939.12 2126.34 2209.15 2366.83 2370.50 3809.77 3832.17 3901.36 3930.88 3953.38 3960.19 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099710 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021702 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.331 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.888 Vibration 1 0.593 1.984 5.968 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137022D-45 -45.863208 -105.603939 Total V=0 0.293317D+17 16.467336 37.917444 Vib (Bot) 0.182090D-59 -59.739713 -137.555773 Vib (Bot) 1 0.740204D+01 0.869351 2.001755 Vib (Bot) 2 0.211069D+01 0.324424 0.747014 Vib (Bot) 3 0.143772D+01 0.157676 0.363062 Vib (Bot) 4 0.874901D+00 -0.058041 -0.133645 Vib (Bot) 5 0.764047D+00 -0.116880 -0.269126 Vib (Bot) 6 0.647979D+00 -0.188439 -0.433897 Vib (Bot) 7 0.548108D+00 -0.261134 -0.601284 Vib (Bot) 8 0.455803D+00 -0.341223 -0.785695 Vib (Bot) 9 0.431382D+00 -0.365138 -0.840760 Vib (Bot) 10 0.396443D+00 -0.401819 -0.925223 Vib (Bot) 11 0.375546D+00 -0.425337 -0.979374 Vib (Bot) 12 0.270958D+00 -0.567097 -1.305790 Vib (Bot) 13 0.239760D+00 -0.620223 -1.428117 Vib (V=0) 0.389791D+03 2.590831 5.965610 Vib (V=0) 1 0.791891D+01 0.898665 2.069253 Vib (V=0) 2 0.266910D+01 0.426365 0.981742 Vib (V=0) 3 0.202219D+01 0.305821 0.704179 Vib (V=0) 4 0.150770D+01 0.178314 0.410583 Vib (V=0) 5 0.141311D+01 0.150176 0.345792 Vib (V=0) 6 0.131846D+01 0.120067 0.276464 Vib (V=0) 7 0.124190D+01 0.094088 0.216646 Vib (V=0) 8 0.117658D+01 0.070620 0.162609 Vib (V=0) 9 0.116037D+01 0.064597 0.148740 Vib (V=0) 10 0.113810D+01 0.056179 0.129357 Vib (V=0) 11 0.112533D+01 0.051279 0.118074 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023052 0.053079 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879004D+06 5.943991 13.686545 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029040 -0.000029241 0.000024497 2 6 0.000066311 -0.000014781 -0.000011346 3 6 -0.000010452 0.000045627 -0.000019447 4 6 -0.000019063 -0.000020626 0.000008104 5 6 0.000040291 -0.000005855 -0.000002918 6 6 -0.000026685 0.000045925 -0.000014373 7 1 -0.000010490 0.000001609 -0.000002171 8 1 0.000004645 0.000004004 -0.000005655 9 1 -0.000007776 -0.000002934 -0.000002373 10 6 -0.000003576 -0.000010090 0.000021585 11 6 0.000016321 0.000020989 -0.000000471 12 1 -0.000007253 -0.000004185 0.000005263 13 1 0.000001227 -0.000006263 0.000005614 14 1 0.000004080 -0.000009826 0.000000243 15 16 -0.000000853 0.000038761 -0.000012459 16 8 -0.000026245 -0.000050445 -0.000009838 17 8 0.000003062 0.000005902 0.000021820 18 1 0.000002773 -0.000012272 -0.000001368 19 1 0.000002723 0.000003702 -0.000004707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066311 RMS 0.000019959 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044647 RMS 0.000010142 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09384 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37869 0.40883 Eigenvalues --- 0.48198 0.49694 0.52482 0.53144 0.53980 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 66.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048697 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00003 0.00000 -0.00016 -0.00016 2.63290 R2 2.64549 0.00002 0.00000 0.00016 0.00016 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66230 0.00004 0.00000 0.00018 0.00018 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65473 -0.00002 0.00000 -0.00015 -0.00015 2.65458 R7 2.81649 0.00003 0.00000 0.00003 0.00003 2.81652 R8 2.65756 0.00001 0.00000 0.00013 0.00013 2.65769 R9 2.84453 -0.00001 0.00000 -0.00003 -0.00003 2.84451 R10 2.63349 -0.00003 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09412 0.00000 0.00000 -0.00002 -0.00002 2.09409 R14 3.44479 0.00001 0.00000 0.00011 0.00011 3.44490 R15 2.09682 0.00000 0.00000 -0.00003 -0.00003 2.09679 R16 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R17 2.69686 0.00001 0.00000 0.00005 0.00005 2.69690 R18 2.09968 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R19 3.18881 -0.00004 0.00000 -0.00033 -0.00033 3.18848 R20 2.76658 -0.00002 0.00000 -0.00005 -0.00005 2.76654 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09556 0.00001 0.00000 0.00013 0.00013 2.09569 A3 2.09493 -0.00001 0.00000 -0.00014 -0.00014 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08662 0.00001 0.00000 0.00014 0.00014 2.08676 A6 2.08786 0.00000 0.00000 -0.00012 -0.00012 2.08774 A7 2.08046 -0.00001 0.00000 -0.00001 -0.00001 2.08045 A8 2.05705 0.00001 0.00000 0.00003 0.00003 2.05707 A9 2.14551 -0.00001 0.00000 -0.00002 -0.00002 2.14548 A10 2.08622 0.00001 0.00000 0.00003 0.00003 2.08626 A11 2.16000 0.00000 0.00000 0.00006 0.00006 2.16006 A12 2.03660 -0.00001 0.00000 -0.00010 -0.00010 2.03651 A13 2.10886 0.00000 0.00000 -0.00003 -0.00003 2.10883 A14 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A15 2.08571 0.00001 0.00000 0.00013 0.00013 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09656 -0.00001 0.00000 -0.00015 -0.00015 2.09642 A18 2.09719 0.00001 0.00000 0.00013 0.00013 2.09731 A19 1.93632 0.00001 0.00000 0.00013 0.00013 1.93645 A20 1.98426 0.00000 0.00000 -0.00001 -0.00001 1.98425 A21 1.91357 -0.00001 0.00000 -0.00008 -0.00008 1.91348 A22 1.89572 -0.00001 0.00000 -0.00013 -0.00013 1.89559 A23 1.85344 0.00000 0.00000 0.00008 0.00008 1.85352 A24 1.87502 0.00000 0.00000 0.00001 0.00001 1.87503 A25 1.92888 -0.00001 0.00000 -0.00013 -0.00013 1.92875 A26 2.00152 0.00000 0.00000 0.00005 0.00005 2.00157 A27 1.95183 0.00000 0.00000 0.00001 0.00001 1.95183 A28 1.88239 0.00000 0.00000 -0.00005 -0.00005 1.88234 A29 1.90884 0.00001 0.00000 0.00013 0.00013 1.90897 A30 1.78355 0.00000 0.00000 0.00002 0.00002 1.78357 A31 1.69646 0.00000 0.00000 0.00013 0.00013 1.69659 A32 1.87778 -0.00001 0.00000 -0.00010 -0.00010 1.87767 A33 1.91628 0.00000 0.00000 0.00011 0.00011 1.91639 A34 2.05572 0.00001 0.00000 0.00031 0.00031 2.05603 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.13881 0.00000 0.00000 -0.00003 -0.00003 3.13877 D3 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D5 -0.00162 0.00000 0.00000 -0.00023 -0.00023 -0.00185 D6 -3.14054 0.00000 0.00000 -0.00024 -0.00024 -3.14078 D7 3.13787 0.00000 0.00000 -0.00025 -0.00025 3.13762 D8 -0.00105 0.00000 0.00000 -0.00026 -0.00026 -0.00131 D9 -0.00051 0.00000 0.00000 0.00037 0.00037 -0.00014 D10 -3.12255 0.00001 0.00000 0.00060 0.00060 -3.12195 D11 -3.13906 0.00000 0.00000 0.00039 0.00039 -3.13867 D12 0.02208 0.00001 0.00000 0.00061 0.00061 0.02270 D13 0.00213 -0.00001 0.00000 -0.00049 -0.00049 0.00164 D14 3.11399 -0.00001 0.00000 -0.00059 -0.00059 3.11340 D15 3.12312 -0.00001 0.00000 -0.00072 -0.00072 3.12240 D16 -0.04819 -0.00001 0.00000 -0.00083 -0.00083 -0.04902 D17 -0.61523 0.00000 0.00000 0.00026 0.00026 -0.61497 D18 -2.75787 0.00000 0.00000 0.00033 0.00033 -2.75754 D19 1.42642 0.00000 0.00000 0.00038 0.00038 1.42680 D20 2.54670 0.00000 0.00000 0.00049 0.00049 2.54719 D21 0.40406 0.00000 0.00000 0.00056 0.00056 0.40462 D22 -1.69484 0.00000 0.00000 0.00061 0.00061 -1.69423 D23 -0.00355 0.00000 0.00000 0.00025 0.00025 -0.00330 D24 3.13581 0.00000 0.00000 0.00025 0.00025 3.13606 D25 -3.11748 0.00000 0.00000 0.00034 0.00034 -3.11714 D26 0.02187 0.00000 0.00000 0.00035 0.00035 0.02222 D27 -1.89734 0.00000 0.00000 0.00033 0.00033 -1.89702 D28 0.23464 0.00000 0.00000 0.00019 0.00019 0.23483 D29 2.25482 0.00000 0.00000 0.00025 0.00025 2.25507 D30 1.21530 0.00000 0.00000 0.00022 0.00022 1.21553 D31 -2.93590 0.00000 0.00000 0.00009 0.00009 -2.93581 D32 -0.91572 0.00000 0.00000 0.00015 0.00015 -0.91557 D33 0.00329 0.00000 0.00000 0.00011 0.00011 0.00340 D34 -3.14098 0.00000 0.00000 0.00012 0.00012 -3.14086 D35 -3.13607 0.00000 0.00000 0.00011 0.00011 -3.13596 D36 0.00285 0.00000 0.00000 0.00012 0.00012 0.00297 D37 -0.79656 0.00001 0.00000 0.00009 0.00009 -0.79647 D38 1.18372 0.00000 0.00000 0.00023 0.00023 1.18395 D39 -2.96135 0.00000 0.00000 0.00003 0.00003 -2.96132 D40 -0.98108 0.00000 0.00000 0.00016 0.00016 -0.98091 D41 1.32395 0.00000 0.00000 -0.00001 -0.00001 1.32394 D42 -2.97895 0.00000 0.00000 0.00013 0.00013 -2.97883 D43 -0.84804 0.00000 0.00000 0.00048 0.00048 -0.84757 D44 1.30898 -0.00001 0.00000 0.00030 0.00030 1.30928 D45 -2.96330 0.00000 0.00000 0.00043 0.00043 -2.96287 D46 1.06513 -0.00001 0.00000 -0.00059 -0.00059 1.06454 D47 -0.88379 0.00000 0.00000 -0.00057 -0.00057 -0.88435 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001784 0.001800 YES RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-5.376223D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9028 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0666 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5545 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6258 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2014 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.86 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9285 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5318 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.759 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6888 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8287 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6688 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5024 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7155 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1243 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.16 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9429 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6896 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6394 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.6166 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1941 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.4307 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5167 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6787 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8314 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.853 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3686 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1899 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2002 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5886 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7948 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7842 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0143 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8403 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8655 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0395 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.093 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9399 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7869 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0601 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0293 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9089 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8551 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2652 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1218 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4188 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9417 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7613 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -35.2499 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0144 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 81.7276 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 145.9153 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1507 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -97.1072 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2032 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6686 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6185 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2533 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.7098 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4441 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.1917 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6317 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.2144 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4668 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1884 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9647 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6836 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1633 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6395 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 67.822 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) -169.673 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -56.2115 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) 75.857 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -170.6815 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.5893 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 74.999 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.7847 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 61.0277 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:44:58 2017.