Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1220. 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 21-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_prod uct.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 -2.81768 -1.07109 0.0649 C -1.58608 -1.39156 0.63655 C -1.96899 1.10906 -0.55413 C -3.01058 0.18072 -0.53085 H -3.62832 -1.7983 0.0769 H -1.43649 -2.37049 1.08819 H -2.12092 2.07756 -1.02957 H -3.96993 0.4272 -0.98195 C -0.53581 -0.45904 0.62376 C -0.72859 0.80048 0.02494 C 0.78856 -0.80159 1.20262 C 0.3571 1.83635 0.00166 H 0.96168 -0.26959 2.1567 H 0.88984 -1.87838 1.424 H 0.32946 2.45926 0.92155 H 0.28634 2.49454 -0.89015 S 2.08512 -0.2903 0.00738 O 1.70071 1.33608 -0.04394 O 1.80762 -0.9803 -1.24751 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(1,4) 1.3997 estimate D2E/DX2 ! ! R3 R(1,5) 1.0891 estimate D2E/DX2 ! ! R4 R(2,6) 1.0884 estimate D2E/DX2 ! ! R5 R(2,9) 1.4046 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,7) 1.0895 estimate D2E/DX2 ! ! R8 R(3,10) 1.4033 estimate D2E/DX2 ! ! R9 R(4,8) 1.0884 estimate D2E/DX2 ! ! R10 R(9,10) 1.4079 estimate D2E/DX2 ! ! R11 R(9,11) 1.4854 estimate D2E/DX2 ! ! R12 R(10,12) 1.5008 estimate D2E/DX2 ! ! R13 R(11,13) 1.106 estimate D2E/DX2 ! ! R14 R(11,14) 1.104 estimate D2E/DX2 ! ! R15 R(11,17) 1.8361 estimate D2E/DX2 ! ! R16 R(12,15) 1.1113 estimate D2E/DX2 ! ! R17 R(12,16) 1.1107 estimate D2E/DX2 ! ! R18 R(12,18) 1.4345 estimate D2E/DX2 ! ! R19 R(17,18) 1.672 estimate D2E/DX2 ! ! R20 R(17,19) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.1002 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9466 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.9522 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.8654 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.2563 estimate D2E/DX2 ! ! A6 A(6,2,9) 119.877 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.6399 estimate D2E/DX2 ! ! A8 A(4,3,10) 120.4388 estimate D2E/DX2 ! ! A9 A(7,3,10) 119.9208 estimate D2E/DX2 ! ! A10 A(1,4,3) 119.9472 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.0277 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.0236 estimate D2E/DX2 ! ! A13 A(2,9,10) 119.6985 estimate D2E/DX2 ! ! A14 A(2,9,11) 120.6663 estimate D2E/DX2 ! ! A15 A(10,9,11) 119.6138 estimate D2E/DX2 ! ! A16 A(3,10,9) 119.5568 estimate D2E/DX2 ! ! A17 A(3,10,12) 118.7692 estimate D2E/DX2 ! ! A18 A(9,10,12) 121.6703 estimate D2E/DX2 ! ! A19 A(9,11,13) 111.3953 estimate D2E/DX2 ! ! A20 A(9,11,14) 112.636 estimate D2E/DX2 ! ! A21 A(9,11,17) 108.1624 estimate D2E/DX2 ! ! A22 A(13,11,14) 106.3687 estimate D2E/DX2 ! ! A23 A(13,11,17) 108.4864 estimate D2E/DX2 ! ! A24 A(14,11,17) 109.7174 estimate D2E/DX2 ! ! A25 A(10,12,15) 110.8586 estimate D2E/DX2 ! ! A26 A(10,12,16) 112.0497 estimate D2E/DX2 ! ! A27 A(10,12,18) 115.9371 estimate D2E/DX2 ! ! A28 A(15,12,16) 109.3236 estimate D2E/DX2 ! ! A29 A(15,12,18) 104.1872 estimate D2E/DX2 ! ! A30 A(16,12,18) 103.9352 estimate D2E/DX2 ! ! A31 A(11,17,18) 97.3831 estimate D2E/DX2 ! ! A32 A(11,17,19) 107.095 estimate D2E/DX2 ! ! A33 A(18,17,19) 112.9528 estimate D2E/DX2 ! ! A34 A(12,18,17) 123.616 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.2662 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 0.3191 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.3637 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 179.949 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0613 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.6192 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.5686 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0107 estimate D2E/DX2 ! ! D9 D(1,2,9,10) -0.3127 estimate D2E/DX2 ! ! D10 D(1,2,9,11) -178.6229 estimate D2E/DX2 ! ! D11 D(6,2,9,10) 179.2726 estimate D2E/DX2 ! ! D12 D(6,2,9,11) 0.9624 estimate D2E/DX2 ! ! D13 D(7,3,4,1) 179.2809 estimate D2E/DX2 ! ! D14 D(7,3,4,8) -0.2769 estimate D2E/DX2 ! ! D15 D(10,3,4,1) -0.4485 estimate D2E/DX2 ! ! D16 D(10,3,4,8) 179.9936 estimate D2E/DX2 ! ! D17 D(4,3,10,9) 0.4519 estimate D2E/DX2 ! ! D18 D(4,3,10,12) -178.8497 estimate D2E/DX2 ! ! D19 D(7,3,10,9) -179.2768 estimate D2E/DX2 ! ! D20 D(7,3,10,12) 1.4216 estimate D2E/DX2 ! ! D21 D(2,9,10,3) -0.0712 estimate D2E/DX2 ! ! D22 D(2,9,10,12) 179.2095 estimate D2E/DX2 ! ! D23 D(11,9,10,3) 178.257 estimate D2E/DX2 ! ! D24 D(11,9,10,12) -2.4623 estimate D2E/DX2 ! ! D25 D(2,9,11,13) -107.6237 estimate D2E/DX2 ! ! D26 D(2,9,11,14) 11.8035 estimate D2E/DX2 ! ! D27 D(2,9,11,17) 133.2368 estimate D2E/DX2 ! ! D28 D(10,9,11,13) 74.0647 estimate D2E/DX2 ! ! D29 D(10,9,11,14) -166.5081 estimate D2E/DX2 ! ! D30 D(10,9,11,17) -45.0748 estimate D2E/DX2 ! ! D31 D(3,10,12,15) 91.7479 estimate D2E/DX2 ! ! D32 D(3,10,12,16) -30.6901 estimate D2E/DX2 ! ! D33 D(3,10,12,18) -149.7636 estimate D2E/DX2 ! ! D34 D(9,10,12,15) -87.5383 estimate D2E/DX2 ! ! D35 D(9,10,12,16) 150.0237 estimate D2E/DX2 ! ! D36 D(9,10,12,18) 30.9502 estimate D2E/DX2 ! ! D37 D(9,11,17,18) 59.2823 estimate D2E/DX2 ! ! D38 D(9,11,17,19) -57.5423 estimate D2E/DX2 ! ! D39 D(13,11,17,18) -61.6816 estimate D2E/DX2 ! ! D40 D(13,11,17,19) -178.5062 estimate D2E/DX2 ! ! D41 D(14,11,17,18) -177.4975 estimate D2E/DX2 ! ! D42 D(14,11,17,19) 65.6779 estimate D2E/DX2 ! ! D43 D(10,12,18,17) -3.2238 estimate D2E/DX2 ! ! D44 D(15,12,18,17) 118.8733 estimate D2E/DX2 ! ! D45 D(16,12,18,17) -126.6458 estimate D2E/DX2 ! ! D46 D(11,17,18,12) -37.3898 estimate D2E/DX2 ! ! D47 D(19,17,18,12) 74.7444 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 -2.817677 -1.071086 0.064901 2 6 0 -1.586080 -1.391564 0.636549 3 6 0 -1.968989 1.109059 -0.554134 4 6 0 -3.010583 0.180722 -0.530847 5 1 0 -3.628323 -1.798298 0.076901 6 1 0 -1.436488 -2.370494 1.088185 7 1 0 -2.120924 2.077561 -1.029566 8 1 0 -3.969925 0.427195 -0.981946 9 6 0 -0.535810 -0.459038 0.623764 10 6 0 -0.728593 0.800483 0.024940 11 6 0 0.788564 -0.801588 1.202620 12 6 0 0.357095 1.836351 0.001658 13 1 0 0.961683 -0.269594 2.156698 14 1 0 0.889837 -1.878384 1.424003 15 1 0 0.329464 2.459264 0.921554 16 1 0 0.286340 2.494540 -0.890153 17 16 0 2.085124 -0.290296 0.007381 18 8 0 1.700713 1.336075 -0.043943 19 8 0 1.807620 -0.980300 -1.247511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.420022 2.795972 0.000000 4 C 1.399697 2.421592 1.395446 0.000000 5 H 1.089095 2.156246 3.406511 2.160435 0.000000 6 H 2.154821 1.088419 3.884335 3.407014 2.480775 7 H 3.405481 3.885463 1.089549 2.153651 4.303348 8 H 2.160650 3.407364 2.156782 1.088382 2.488105 9 C 2.427725 1.404577 2.429069 2.804803 3.414134 10 C 2.805110 2.431958 1.403256 2.429091 3.894200 11 C 3.791043 2.511462 3.786932 4.289914 4.665787 12 C 4.305388 3.820792 2.499705 3.790241 5.394432 13 H 4.393355 3.171871 4.223521 4.817113 5.265990 14 H 4.030453 2.643339 4.583746 4.824379 4.715386 15 H 4.806425 4.310384 3.046899 4.296177 5.874040 16 H 4.822939 4.575869 2.668141 4.043829 5.889672 17 S 4.964917 3.884119 4.325428 5.145656 5.909516 18 O 5.120754 4.325054 3.711946 4.875267 6.183650 19 O 4.808746 3.903334 4.371381 5.007660 5.654438 6 7 8 9 10 6 H 0.000000 7 H 4.973783 0.000000 8 H 4.304743 2.478867 0.000000 9 C 2.163463 3.417663 3.893181 0.000000 10 C 3.418582 2.163677 3.414586 1.407888 0.000000 11 C 2.724962 4.662325 5.378239 1.485389 2.501065 12 C 4.700535 2.694844 4.655781 2.540296 1.500761 13 H 3.362547 5.016361 5.887050 2.151339 2.923438 14 H 2.401403 5.543842 5.892501 2.165039 3.428268 15 H 5.145184 3.155466 5.122242 3.058409 2.162165 16 H 5.527252 2.447085 4.732667 3.419283 2.176537 17 S 4.230498 4.936886 6.177150 2.697721 3.017799 18 O 4.986221 4.015739 5.819111 2.944537 2.488600 19 O 4.232299 4.983119 5.952444 3.043854 3.350029 11 12 13 14 15 11 C 0.000000 12 C 2.930392 0.000000 13 H 1.106008 3.073228 0.000000 14 H 1.103973 4.013245 1.769240 0.000000 15 H 3.304985 1.111302 3.061364 4.402461 0.000000 16 H 3.936545 1.110651 4.168912 4.984174 1.812563 17 S 1.836051 2.740209 2.425307 2.440810 3.387940 18 O 2.637335 1.434456 2.822616 3.625622 2.018431 19 O 2.659616 3.405579 3.579015 2.964096 4.326706 16 17 18 19 16 H 0.000000 17 S 3.434604 0.000000 18 O 2.014588 1.671971 0.000000 19 O 3.810054 1.458721 2.612585 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 2.823396 -0.914166 0.155671 2 6 0 1.608974 -1.421597 -0.306943 3 6 0 1.859731 1.302792 0.269499 4 6 0 2.950144 0.449652 0.443919 5 1 0 3.672314 -1.581306 0.298461 6 1 0 1.511167 -2.484765 -0.518516 7 1 0 1.960530 2.361444 0.506589 8 1 0 3.896300 0.843184 0.810658 9 6 0 0.509632 -0.567263 -0.492407 10 6 0 0.635850 0.804753 -0.202940 11 6 0 -0.796256 -1.102631 -0.955461 12 6 0 -0.504435 1.760074 -0.401423 13 1 0 -1.001481 -0.814998 -2.003508 14 1 0 -0.839663 -2.205219 -0.921238 15 1 0 -0.514025 2.154381 -1.440376 16 1 0 -0.466326 2.609120 0.313570 17 16 0 -2.114351 -0.397423 0.110555 18 8 0 -1.818707 1.214609 -0.220255 19 8 0 -1.795220 -0.763705 1.486004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9720605 0.7881727 0.6593855 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 344.5170447456 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) = -0.772087506400E-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 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78447 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57990 -0.56724 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12389 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21653 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125191 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164450 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854431 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846204 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850090 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899501 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111330 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.609072 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.010965 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.807120 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810779 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860764 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853550 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777253 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.585865 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.675150 Mulliken charges: 1 1 C -0.111147 2 C -0.194253 3 C -0.125191 4 C -0.164450 5 H 0.145569 6 H 0.153796 7 H 0.147115 8 H 0.149910 9 C 0.100499 10 C -0.111330 11 C -0.609072 12 C -0.010965 13 H 0.192880 14 H 0.189221 15 H 0.139236 16 H 0.146450 17 S 1.222747 18 O -0.585865 19 O -0.675150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034422 2 C -0.040457 3 C 0.021924 4 C -0.014540 9 C 0.100499 10 C -0.111330 11 C -0.226971 12 C 0.274722 17 S 1.222747 18 O -0.585865 19 O -0.675150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6183 Y= 0.1601 Z= -3.7746 Tot= 3.8282 N-N= 3.445170447456D+02 E-N=-6.173560914127D+02 KE=-3.445380087941D+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 -0.000059682 0.000034229 0.000099133 2 6 -0.000041910 0.000026204 0.000033663 3 6 -0.000028052 -0.000038183 -0.000018366 4 6 -0.000034062 0.000034538 0.000064308 5 1 0.000002703 0.000013974 0.000014335 6 1 -0.000003451 0.000005533 0.000004373 7 1 -0.000001869 -0.000005810 -0.000002710 8 1 0.000000961 0.000005047 0.000010939 9 6 -0.000020301 -0.000043161 -0.000045634 10 6 0.000026682 -0.000000628 -0.000070478 11 6 -0.000014505 -0.000084092 -0.000066081 12 6 0.000134321 0.000024406 -0.000185050 13 1 -0.000004779 -0.000022155 -0.000015619 14 1 -0.000002015 0.000006443 -0.000018093 15 1 0.000021044 -0.000099056 -0.000211072 16 1 0.000058543 -0.000153963 0.000127379 17 16 0.000074023 -0.000020052 0.000052088 18 8 -0.000216758 0.000118156 0.000249431 19 8 0.000109106 0.000198572 -0.000022545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249431 RMS 0.000082220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263357 RMS 0.000093749 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 --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12344 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21784 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32463 0.32531 Eigenvalues --- 0.33026 0.33108 0.33247 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46252 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13883945D-05 EMin= 1.07675825D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689885 RMS(Int)= 0.00002381 Iteration 2 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R5 2.65427 0.00003 0.00000 0.00012 0.00012 2.65438 R6 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R7 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R10 2.66052 -0.00002 0.00000 0.00022 0.00021 2.66074 R11 2.80698 0.00007 0.00000 0.00040 0.00040 2.80737 R12 2.83603 0.00001 0.00000 0.00006 0.00006 2.83608 R13 2.09005 -0.00002 0.00000 -0.00008 -0.00008 2.08998 R14 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R15 3.46963 0.00010 0.00000 0.00051 0.00051 3.47014 R16 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R17 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R18 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75658 -0.00010 0.00000 -0.00010 -0.00010 2.75648 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09205 -0.00001 0.00000 -0.00015 -0.00015 2.09190 A5 2.09887 0.00001 0.00000 0.00031 0.00031 2.09917 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A8 2.10205 0.00001 0.00000 0.00028 0.00028 2.10233 A9 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A10 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A11 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A12 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A13 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A14 2.10602 0.00008 0.00000 -0.00063 -0.00063 2.10539 A15 2.08765 -0.00007 0.00000 0.00101 0.00100 2.08865 A16 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08650 A17 2.07291 0.00007 0.00000 -0.00061 -0.00061 2.07231 A18 2.12355 -0.00007 0.00000 0.00072 0.00071 2.12425 A19 1.94422 -0.00007 0.00000 -0.00113 -0.00113 1.94309 A20 1.96587 -0.00005 0.00000 -0.00012 -0.00012 1.96575 A21 1.88779 0.00022 0.00000 0.00291 0.00291 1.89070 A22 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85597 A23 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A24 1.91493 0.00005 0.00000 0.00036 0.00036 1.91529 A25 1.93485 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 1.95564 0.00004 0.00000 0.00049 0.00049 1.95612 A27 2.02348 0.00023 0.00000 0.00176 0.00175 2.02524 A28 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A29 1.81841 -0.00017 0.00000 -0.00132 -0.00132 1.81709 A30 1.81401 -0.00003 0.00000 0.00006 0.00007 1.81408 A31 1.69966 -0.00009 0.00000 0.00057 0.00056 1.70022 A32 1.86916 0.00026 0.00000 0.00175 0.00175 1.87091 A33 1.97140 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A34 2.15751 0.00002 0.00000 0.00046 0.00044 2.15795 D1 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12947 D2 0.00557 0.00007 0.00000 0.00247 0.00247 0.00804 D3 0.00635 -0.00002 0.00000 -0.00108 -0.00107 0.00527 D4 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 3.13495 -0.00002 0.00000 -0.00033 -0.00033 3.13461 D7 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 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 -3.11756 -0.00008 0.00000 -0.00621 -0.00621 -3.12377 D11 3.12890 0.00002 0.00000 0.00180 0.00179 3.13069 D12 0.01680 -0.00002 0.00000 -0.00305 -0.00305 0.01374 D13 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D14 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D15 -0.00783 -0.00005 0.00000 -0.00190 -0.00191 -0.00973 D16 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D17 0.00789 0.00008 0.00000 0.00299 0.00299 0.01088 D18 -3.12152 0.00013 0.00000 0.00774 0.00773 -3.11378 D19 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12962 D20 0.02481 0.00005 0.00000 0.00409 0.00409 0.02890 D21 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00260 D22 3.12780 -0.00008 0.00000 -0.00625 -0.00625 3.12154 D23 3.11117 0.00001 0.00000 0.00342 0.00342 3.11459 D24 -0.04298 -0.00004 0.00000 -0.00148 -0.00148 -0.04446 D25 -1.87839 0.00011 0.00000 0.01084 0.01084 -1.86754 D26 0.20601 0.00006 0.00000 0.00931 0.00931 0.21532 D27 2.32542 0.00024 0.00000 0.01169 0.01169 2.33711 D28 1.29267 0.00007 0.00000 0.00602 0.00602 1.29869 D29 -2.90611 0.00002 0.00000 0.00448 0.00449 -2.90163 D30 -0.78670 0.00020 0.00000 0.00686 0.00687 -0.77984 D31 1.60130 -0.00009 0.00000 -0.01045 -0.01045 1.59085 D32 -0.53564 -0.00006 0.00000 -0.00989 -0.00989 -0.54553 D33 -2.61387 -0.00022 0.00000 -0.01165 -0.01165 -2.62552 D34 -1.52783 -0.00003 0.00000 -0.00560 -0.00560 -1.53343 D35 2.61841 -0.00001 0.00000 -0.00503 -0.00503 2.61337 D36 0.54018 -0.00017 0.00000 -0.00679 -0.00679 0.53339 D37 1.03467 -0.00014 0.00000 -0.00479 -0.00480 1.02988 D38 -1.00430 -0.00001 0.00000 -0.00426 -0.00426 -1.00857 D39 -1.07655 -0.00007 0.00000 -0.00419 -0.00419 -1.08073 D40 -3.11552 0.00006 0.00000 -0.00366 -0.00365 -3.11918 D41 -3.09792 -0.00003 0.00000 -0.00284 -0.00284 -3.10076 D42 1.14630 0.00011 0.00000 -0.00231 -0.00231 1.14398 D43 -0.05627 0.00021 0.00000 0.00860 0.00860 -0.04767 D44 2.07473 0.00010 0.00000 0.00754 0.00754 2.08227 D45 -2.21039 0.00004 0.00000 0.00684 0.00684 -2.20355 D46 -0.65257 -0.00001 0.00000 -0.00280 -0.00280 -0.65537 D47 1.30454 0.00019 0.00000 -0.00090 -0.00090 1.30363 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036080 0.001800 NO RMS Displacement 0.006898 0.001200 NO Predicted change in Energy=-1.072700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820844 -1.069180 0.069168 2 6 0 -1.587435 -1.392038 0.635525 3 6 0 -1.969079 1.107576 -0.556914 4 6 0 -3.012971 0.182034 -0.527941 5 1 0 -3.633355 -1.794185 0.086053 6 1 0 -1.438772 -2.370343 1.088805 7 1 0 -2.121035 2.076243 -1.031990 8 1 0 -3.973601 0.430395 -0.975232 9 6 0 -0.535263 -0.461626 0.618815 10 6 0 -0.727734 0.797936 0.019709 11 6 0 0.788281 -0.805257 1.199461 12 6 0 0.356515 1.835399 -0.001416 13 1 0 0.956763 -0.277821 2.156848 14 1 0 0.890071 -1.882879 1.416461 15 1 0 0.321710 2.461298 0.915751 16 1 0 0.290149 2.490261 -0.895611 17 16 0 2.091259 -0.285485 0.014491 18 8 0 1.701676 1.339508 -0.035469 19 8 0 1.826713 -0.971228 -1.245461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395097 0.000000 3 C 2.419866 2.795645 0.000000 4 C 1.399639 2.421468 1.395414 0.000000 5 H 1.089078 2.156254 3.406382 2.160395 0.000000 6 H 2.154717 1.088414 3.884011 3.406846 2.480658 7 H 3.405286 3.885139 1.089543 2.153519 4.303178 8 H 2.160636 3.407285 2.156774 1.088376 2.488142 9 C 2.427985 1.404639 2.429106 2.805064 3.414340 10 C 2.805294 2.431933 1.403320 2.429313 3.894371 11 C 3.791174 2.511247 3.787719 4.290475 4.665675 12 C 4.305481 3.821123 2.499338 3.790024 5.394496 13 H 4.388049 3.166835 4.224261 4.814390 5.258967 14 H 4.030905 2.643638 4.583860 4.824759 4.715849 15 H 4.801732 4.309473 3.041220 4.289452 5.868567 16 H 4.824800 4.576237 2.670327 4.046443 5.891861 17 S 4.974527 3.891392 4.330527 5.154219 5.920516 18 O 5.125028 4.327797 3.714854 4.879567 6.188486 19 O 4.830903 3.920662 4.382186 5.026668 5.680011 6 7 8 9 10 6 H 0.000000 7 H 4.973468 0.000000 8 H 4.304619 2.478717 0.000000 9 C 2.163428 3.417690 3.893437 0.000000 10 C 3.418557 2.163660 3.414769 1.408002 0.000000 11 C 2.724244 4.663318 5.378815 1.485598 2.502068 12 C 4.701053 2.694131 4.655347 2.540921 1.500790 13 H 3.355287 5.018281 5.883875 2.150692 2.926115 14 H 2.401768 5.544035 5.892940 2.165128 3.428554 15 H 5.145289 3.147852 5.113716 3.060402 2.161250 16 H 5.527436 2.450269 4.735922 3.418834 2.176663 17 S 4.238149 4.941286 6.186644 2.700898 3.020025 18 O 4.988928 4.018576 5.823952 2.945517 2.489655 19 O 4.250848 4.991729 5.973375 3.051909 3.354966 11 12 13 14 15 11 C 0.000000 12 C 2.932847 0.000000 13 H 1.105968 3.079627 0.000000 14 H 1.103957 4.015053 1.768851 0.000000 15 H 3.311882 1.110926 3.073497 4.409719 0.000000 16 H 3.936737 1.110330 4.174225 4.982965 1.811869 17 S 1.836319 2.740026 2.424218 2.441320 3.389453 18 O 2.638060 1.434060 2.824341 3.626374 2.016814 19 O 2.661490 3.403863 3.579572 2.965508 4.326443 16 17 18 19 16 H 0.000000 17 S 3.431770 0.000000 18 O 2.014071 1.671787 0.000000 19 O 3.803331 1.458667 2.611363 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 2.829032 -0.912939 0.154419 2 6 0 1.613001 -1.422991 -0.301008 3 6 0 1.861986 1.302256 0.270542 4 6 0 2.954754 0.451326 0.440710 5 1 0 3.679858 -1.578414 0.293451 6 1 0 1.516308 -2.486437 -0.511665 7 1 0 1.962576 2.361600 0.504583 8 1 0 3.902041 0.847015 0.802152 9 6 0 0.511656 -0.570625 -0.484097 10 6 0 0.637273 0.802229 -0.197813 11 6 0 -0.793293 -1.108890 -0.947111 12 6 0 -0.501932 1.757896 -0.401000 13 1 0 -0.993883 -0.828885 -1.998075 14 1 0 -0.836882 -2.211207 -0.905660 15 1 0 -0.504769 2.153512 -1.439093 16 1 0 -0.468111 2.605833 0.315025 17 16 0 -2.118304 -0.395834 0.105488 18 8 0 -1.817868 1.214051 -0.230488 19 8 0 -1.812024 -0.753956 1.485941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767003 0.7856731 0.6574128 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 344.4173171037 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001480 0.000731 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) = -0.772249952586E-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 0.000002413 -0.000041342 -0.000033133 2 6 -0.000027362 0.000083075 0.000169969 3 6 -0.000023449 0.000087689 0.000164544 4 6 -0.000006255 0.000004261 -0.000017669 5 1 -0.000001887 0.000008262 0.000021184 6 1 0.000019934 -0.000027893 -0.000050410 7 1 0.000028039 -0.000022241 -0.000076709 8 1 0.000002605 0.000002653 -0.000004042 9 6 0.000059727 0.000052835 -0.000009021 10 6 0.000050726 -0.000150753 0.000101767 11 6 -0.000012160 0.000057312 -0.000310868 12 6 0.000099491 -0.000059493 -0.000288351 13 1 -0.000006891 0.000012706 0.000061913 14 1 0.000010507 -0.000004200 -0.000103689 15 1 -0.000040227 0.000079746 0.000000454 16 1 -0.000031716 -0.000086754 -0.000048228 17 16 -0.000024637 -0.000134056 0.000082833 18 8 -0.000088688 0.000007561 0.000296393 19 8 -0.000010171 0.000130631 0.000043062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310868 RMS 0.000093585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178415 RMS 0.000057134 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= 3.76D-02 DXNew= 5.0454D-01 1.1268D-01 Trust test= 1.51D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10252 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21694 0.22000 0.22644 0.23617 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33034 0.33246 0.34521 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37595 0.39523 0.40649 Eigenvalues --- 0.41478 0.44349 0.45289 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44672387D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08242 -1.08242 Iteration 1 RMS(Cart)= 0.01384120 RMS(Int)= 0.00010895 Iteration 2 RMS(Cart)= 0.00012941 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63630 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05683 R5 2.65438 -0.00002 0.00013 -0.00004 0.00008 2.65447 R6 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R7 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65197 R9 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R10 2.66074 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R11 2.80737 -0.00015 0.00043 -0.00068 -0.00025 2.80712 R12 2.83608 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R13 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09027 R14 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R15 3.47014 -0.00018 0.00055 -0.00172 -0.00116 3.46898 R16 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09897 R17 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R18 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70869 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75616 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00020 2.09380 A4 2.09190 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A5 2.09917 -0.00001 0.00033 0.00034 0.00066 2.09983 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09178 A7 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A8 2.10233 -0.00001 0.00030 0.00028 0.00057 2.10290 A9 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A10 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A11 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A12 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A13 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A14 2.10539 -0.00001 -0.00068 -0.00153 -0.00217 2.10323 A15 2.08865 -0.00002 0.00108 0.00168 0.00268 2.09133 A16 2.08650 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A17 2.07231 -0.00005 -0.00066 -0.00175 -0.00236 2.06995 A18 2.12425 0.00003 0.00076 0.00185 0.00253 2.12678 A19 1.94309 -0.00004 -0.00122 -0.00053 -0.00174 1.94135 A20 1.96575 -0.00005 -0.00013 -0.00122 -0.00134 1.96441 A21 1.89070 0.00015 0.00315 0.00352 0.00662 1.89731 A22 1.85597 0.00005 -0.00056 0.00021 -0.00036 1.85560 A23 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88938 A24 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A25 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A26 1.95612 -0.00003 0.00053 -0.00083 -0.00028 1.95585 A27 2.02524 0.00004 0.00190 0.00148 0.00328 2.02852 A28 1.90786 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A29 1.81709 -0.00004 -0.00143 -0.00016 -0.00156 1.81554 A30 1.81408 0.00006 0.00007 0.00063 0.00074 1.81482 A31 1.70022 -0.00002 0.00061 0.00036 0.00090 1.70111 A32 1.87091 0.00005 0.00190 0.00050 0.00240 1.87332 A33 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96695 A34 2.15795 -0.00002 0.00048 0.00031 0.00069 2.15864 D1 -3.12947 0.00004 -0.00074 0.00320 0.00246 -3.12701 D2 0.00804 0.00000 0.00267 -0.00101 0.00167 0.00971 D3 0.00527 0.00003 -0.00116 0.00317 0.00201 0.00728 D4 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D5 0.00023 -0.00001 -0.00091 -0.00055 -0.00145 -0.00122 D6 3.13461 -0.00002 -0.00036 -0.00107 -0.00143 3.13318 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00100 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D10 -3.12377 0.00004 -0.00672 0.00196 -0.00475 -3.12852 D11 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D12 0.01374 0.00000 -0.00330 -0.00225 -0.00554 0.00820 D13 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D14 -0.00361 -0.00003 0.00133 -0.00291 -0.00158 -0.00519 D15 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D16 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D17 0.01088 0.00001 0.00324 0.00000 0.00324 0.01412 D18 -3.11378 0.00000 0.00837 -0.00041 0.00795 -3.10583 D19 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12584 D20 0.02890 0.00004 0.00443 0.00408 0.00850 0.03740 D21 -0.00260 -0.00002 -0.00147 -0.00154 -0.00300 -0.00560 D22 3.12154 -0.00001 -0.00677 -0.00115 -0.00792 3.11362 D23 3.11459 -0.00004 0.00370 -0.00150 0.00221 3.11680 D24 -0.04446 -0.00003 -0.00160 -0.00111 -0.00271 -0.04716 D25 -1.86754 0.00005 0.01174 0.01018 0.02191 -1.84563 D26 0.21532 0.00005 0.01008 0.00925 0.01933 0.23465 D27 2.33711 0.00008 0.01265 0.00908 0.02175 2.35887 D28 1.29869 0.00008 0.00651 0.01011 0.01662 1.31531 D29 -2.90163 0.00007 0.00485 0.00918 0.01405 -2.88758 D30 -0.77984 0.00010 0.00743 0.00901 0.01647 -0.76337 D31 1.59085 -0.00007 -0.01131 -0.01307 -0.02437 1.56648 D32 -0.54553 -0.00003 -0.01070 -0.01173 -0.02245 -0.56798 D33 -2.62552 -0.00013 -0.01261 -0.01302 -0.02564 -2.65116 D34 -1.53343 -0.00008 -0.00606 -0.01347 -0.01952 -1.55295 D35 2.61337 -0.00005 -0.00545 -0.01213 -0.01760 2.59578 D36 0.53339 -0.00014 -0.00735 -0.01342 -0.02079 0.51260 D37 1.02988 -0.00007 -0.00519 -0.00489 -0.01010 1.01977 D38 -1.00857 0.00004 -0.00462 -0.00302 -0.00764 -1.01621 D39 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09119 D40 -3.11918 0.00005 -0.00396 -0.00406 -0.00800 -3.12718 D41 -3.10076 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D42 1.14398 0.00006 -0.00250 -0.00316 -0.00566 1.13832 D43 -0.04767 0.00015 0.00931 0.01793 0.02725 -0.02042 D44 2.08227 0.00008 0.00816 0.01743 0.02557 2.10784 D45 -2.20355 0.00012 0.00740 0.01759 0.02500 -2.17855 D46 -0.65537 0.00000 -0.00303 -0.00872 -0.01172 -0.66709 D47 1.30363 0.00001 -0.00098 -0.00859 -0.00957 1.29406 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058137 0.001800 NO RMS Displacement 0.013836 0.001200 NO Predicted change in Energy=-1.620509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.825894 -1.065584 0.077419 2 6 0 -1.590282 -1.391454 0.637141 3 6 0 -1.969336 1.106087 -0.558552 4 6 0 -3.016497 0.184567 -0.522224 5 1 0 -3.640976 -1.787463 0.101115 6 1 0 -1.442208 -2.369882 1.090388 7 1 0 -2.119706 2.073421 -1.036896 8 1 0 -3.978297 0.435257 -0.965670 9 6 0 -0.534708 -0.464993 0.613298 10 6 0 -0.726540 0.794526 0.014002 11 6 0 0.787727 -0.813501 1.193226 12 6 0 0.355427 1.834313 -0.007902 13 1 0 0.949632 -0.299285 2.159084 14 1 0 0.889647 -1.893797 1.396075 15 1 0 0.304937 2.472472 0.899800 16 1 0 0.298286 2.476490 -0.911465 17 16 0 2.101283 -0.276581 0.028705 18 8 0 1.703075 1.346086 -0.014688 19 8 0 1.857477 -0.950071 -1.241802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395068 0.000000 3 C 2.419567 2.794830 0.000000 4 C 1.399565 2.421169 1.395372 0.000000 5 H 1.089050 2.156269 3.406197 2.160424 0.000000 6 H 2.154503 1.088430 3.883198 3.406481 2.480415 7 H 3.404960 3.884334 1.089568 2.153343 4.302994 8 H 2.160693 3.407124 2.156776 1.088370 2.488434 9 C 2.428458 1.404683 2.428926 2.805461 3.414698 10 C 2.805587 2.431638 1.403364 2.429709 3.894637 11 C 3.790360 2.509619 3.788791 4.290807 4.664196 12 C 4.305518 3.821968 2.497609 3.788939 5.394478 13 H 4.378942 3.155995 4.228592 4.811829 5.246294 14 H 4.028651 2.641662 4.581883 4.822596 4.713255 15 H 4.795441 4.311701 3.027560 4.276515 5.861329 16 H 4.825421 4.574480 2.672950 4.048729 5.892742 17 S 4.990187 3.903945 4.338960 5.167963 5.938144 18 O 5.131881 4.331883 3.720214 4.886827 6.196082 19 O 4.866996 3.951239 4.397626 5.055771 5.721682 6 7 8 9 10 6 H 0.000000 7 H 4.972653 0.000000 8 H 4.304408 2.478510 0.000000 9 C 2.163278 3.417441 3.893827 0.000000 10 C 3.418225 2.163532 3.415077 1.407957 0.000000 11 C 2.721306 4.664861 5.379146 1.485466 2.503862 12 C 4.702445 2.691149 4.653583 2.542644 1.500763 13 H 3.339218 5.026416 5.881167 2.149461 2.933829 14 H 2.399510 5.542055 5.890603 2.164026 3.427720 15 H 5.151430 3.128726 5.096696 3.068515 2.159649 16 H 5.524858 2.454564 4.739064 3.416300 2.176181 17 S 4.250342 4.947197 6.201353 2.706602 3.023916 18 O 4.992236 4.023379 5.831978 2.946532 2.491601 19 O 4.282861 5.000147 6.004302 3.065819 3.361222 11 12 13 14 15 11 C 0.000000 12 C 2.939474 0.000000 13 H 1.106126 3.098572 0.000000 14 H 1.103891 4.019371 1.768686 0.000000 15 H 3.334187 1.110729 3.111923 4.433111 0.000000 16 H 3.936155 1.109992 4.190161 4.977334 1.811281 17 S 1.835707 2.739566 2.421844 2.439908 3.397492 18 O 2.638320 1.433376 2.828464 3.626122 2.014900 19 O 2.663152 3.395800 3.579628 2.964070 4.325580 16 17 18 19 16 H 0.000000 17 S 3.422589 0.000000 18 O 2.013816 1.671377 0.000000 19 O 3.779090 1.458499 2.608062 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 2.838415 -0.910102 0.152961 2 6 0 1.620549 -1.424811 -0.292116 3 6 0 1.865249 1.302066 0.269433 4 6 0 2.961769 0.455161 0.435135 5 1 0 3.692191 -1.572674 0.287479 6 1 0 1.525169 -2.489447 -0.497376 7 1 0 1.963638 2.362042 0.501664 8 1 0 3.909952 0.854780 0.789823 9 6 0 0.515304 -0.576531 -0.470973 10 6 0 0.639365 0.797799 -0.191384 11 6 0 -0.788076 -1.122601 -0.928813 12 6 0 -0.498528 1.754122 -0.398592 13 1 0 -0.982136 -0.862477 -1.986258 14 1 0 -0.830716 -2.223961 -0.867472 15 1 0 -0.487165 2.159536 -1.432627 16 1 0 -0.473477 2.595080 0.325455 17 16 0 -2.124712 -0.394135 0.097131 18 8 0 -1.816975 1.210926 -0.252979 19 8 0 -1.838818 -0.731844 1.486892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852267 0.7816905 0.6542911 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 344.2778896784 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003194 0.001194 0.000247 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) = -0.772482177027E-01 A.U. after 14 cycles NFock= 13 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 0.000034973 -0.000078776 -0.000082163 2 6 -0.000044061 -0.000062315 0.000016892 3 6 -0.000060708 0.000117510 0.000029705 4 6 0.000019213 -0.000000154 -0.000065708 5 1 -0.000006372 0.000005872 0.000021865 6 1 -0.000009512 -0.000020499 0.000010207 7 1 -0.000008476 0.000018500 -0.000010653 8 1 -0.000000895 0.000004869 0.000004390 9 6 0.000014994 0.000244167 -0.000054950 10 6 0.000109340 -0.000338703 0.000338404 11 6 0.000190077 0.000197729 -0.000252429 12 6 0.000064514 -0.000062175 -0.000391502 13 1 -0.000031282 0.000032220 0.000137177 14 1 0.000041450 -0.000140928 -0.000087031 15 1 0.000011039 0.000234288 0.000174190 16 1 -0.000128269 0.000020558 -0.000265501 17 16 -0.000102924 -0.000116995 0.000013318 18 8 0.000059936 0.000058001 0.000518287 19 8 -0.000153037 -0.000113169 -0.000054496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518287 RMS 0.000145779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307579 RMS 0.000085267 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= 8.99D-02 DXNew= 5.0454D-01 2.6965D-01 Trust test= 1.43D+00 RLast= 8.99D-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 --- 0.07858 0.09400 0.10323 0.12366 0.12503 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21715 0.22000 0.22643 0.23690 Eigenvalues --- 0.24557 0.25805 0.31352 0.32510 0.32913 Eigenvalues --- 0.33112 0.33421 0.34853 0.34916 0.34987 Eigenvalues --- 0.35000 0.35604 0.38691 0.39695 0.40804 Eigenvalues --- 0.41478 0.44524 0.45347 0.45805 0.46263 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47082437D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78740 -0.76216 -0.02524 Iteration 1 RMS(Cart)= 0.01694185 RMS(Int)= 0.00019087 Iteration 2 RMS(Cart)= 0.00022077 RMS(Int)= 0.00006091 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R5 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R6 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R7 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R8 2.65197 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R10 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R11 2.80712 -0.00006 -0.00019 0.00036 0.00019 2.80731 R12 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83668 R13 2.09027 0.00013 0.00023 0.00048 0.00071 2.09098 R14 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R15 3.46898 -0.00031 -0.00090 -0.00149 -0.00235 3.46663 R16 2.09897 0.00028 -0.00031 0.00058 0.00027 2.09924 R17 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R18 2.70869 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75616 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09539 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 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A5 2.09983 -0.00002 0.00053 0.00027 0.00076 2.10060 A6 2.09178 0.00002 -0.00026 0.00000 -0.00025 2.09152 A7 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A8 2.10290 -0.00002 0.00045 0.00027 0.00068 2.10359 A9 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09233 A10 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A11 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A12 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A13 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A14 2.10323 -0.00005 -0.00172 -0.00112 -0.00272 2.10051 A15 2.09133 0.00002 0.00214 0.00128 0.00326 2.09460 A16 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08587 A17 2.06995 -0.00017 -0.00187 -0.00190 -0.00362 2.06634 A18 2.12678 0.00016 0.00201 0.00213 0.00393 2.13071 A19 1.94135 0.00001 -0.00139 -0.00030 -0.00169 1.93966 A20 1.96441 0.00001 -0.00105 -0.00062 -0.00164 1.96277 A21 1.89731 -0.00007 0.00528 0.00139 0.00658 1.90389 A22 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85548 A23 1.88938 0.00009 -0.00195 0.00039 -0.00156 1.88782 A24 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A25 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 1.95585 -0.00010 -0.00021 -0.00094 -0.00109 1.95476 A27 2.02852 -0.00015 0.00263 0.00084 0.00318 2.03170 A28 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A29 1.81554 0.00001 -0.00126 -0.00132 -0.00250 1.81303 A30 1.81482 0.00016 0.00058 0.00126 0.00195 1.81676 A31 1.70111 0.00011 0.00072 -0.00005 0.00051 1.70162 A32 1.87332 -0.00019 0.00194 -0.00009 0.00186 1.87518 A33 1.96695 0.00002 -0.00260 -0.00071 -0.00329 1.96365 A34 2.15864 -0.00008 0.00055 -0.00060 -0.00035 2.15829 D1 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D2 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D3 0.00728 0.00002 0.00155 0.00008 0.00164 0.00891 D4 -3.13919 0.00000 0.00101 0.00201 0.00302 -3.13617 D5 -0.00122 0.00001 -0.00116 -0.00010 -0.00126 -0.00248 D6 3.13318 0.00001 -0.00113 0.00069 -0.00045 3.13273 D7 -3.13551 -0.00001 -0.00079 -0.00122 -0.00201 -3.13751 D8 -0.00110 -0.00001 -0.00077 -0.00043 -0.00120 -0.00230 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00658 D10 -3.12852 0.00007 -0.00390 -0.00034 -0.00422 -3.13274 D11 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D12 0.00820 0.00004 -0.00444 0.00159 -0.00284 0.00536 D13 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D14 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D15 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D16 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D17 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D18 -3.10583 -0.00010 0.00646 -0.00015 0.00629 -3.09954 D19 -3.12584 0.00001 0.00297 -0.00063 0.00234 -3.12349 D20 0.03740 -0.00005 0.00679 -0.00175 0.00502 0.04242 D21 -0.00560 0.00001 -0.00240 -0.00018 -0.00258 -0.00818 D22 3.11362 0.00008 -0.00640 0.00092 -0.00546 3.10816 D23 3.11680 -0.00004 0.00183 -0.00061 0.00122 3.11802 D24 -0.04716 0.00002 -0.00217 0.00049 -0.00166 -0.04882 D25 -1.84563 0.00000 0.01753 0.00717 0.02469 -1.82094 D26 0.23465 0.00004 0.01546 0.00678 0.02226 0.25691 D27 2.35887 -0.00008 0.01742 0.00600 0.02347 2.38234 D28 1.31531 0.00005 0.01324 0.00759 0.02083 1.33615 D29 -2.88758 0.00009 0.01117 0.00720 0.01840 -2.86918 D30 -0.76337 -0.00003 0.01314 0.00642 0.01961 -0.74376 D31 1.56648 0.00000 -0.01946 -0.01232 -0.03175 1.53473 D32 -0.56798 -0.00001 -0.01793 -0.01189 -0.02986 -0.59784 D33 -2.65116 -0.00002 -0.02049 -0.01346 -0.03397 -2.68513 D34 -1.55295 -0.00006 -0.01551 -0.01344 -0.02893 -1.58188 D35 2.59578 -0.00007 -0.01398 -0.01301 -0.02704 2.56873 D36 0.51260 -0.00009 -0.01654 -0.01457 -0.03116 0.48144 D37 1.01977 0.00004 -0.00808 -0.00138 -0.00951 1.01026 D38 -1.01621 0.00003 -0.00612 -0.00055 -0.00670 -1.02290 D39 -1.09119 0.00001 -0.00834 -0.00206 -0.01041 -1.10161 D40 -3.12718 0.00000 -0.00639 -0.00123 -0.00759 -3.13477 D41 -3.10888 -0.00003 -0.00647 -0.00192 -0.00842 -3.11730 D42 1.13832 -0.00004 -0.00451 -0.00110 -0.00560 1.13272 D43 -0.02042 0.00009 0.02167 0.02061 0.04229 0.02186 D44 2.10784 0.00011 0.02033 0.02017 0.04046 2.14830 D45 -2.17855 0.00019 0.01986 0.02033 0.04019 -2.13836 D46 -0.66709 -0.00007 -0.00930 -0.01266 -0.02190 -0.68899 D47 1.29406 -0.00022 -0.00756 -0.01301 -0.02058 1.27348 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056141 0.001800 NO RMS Displacement 0.016928 0.001200 NO Predicted change in Energy=-1.451370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.830852 -1.062090 0.085699 2 6 0 -1.593020 -1.391393 0.638363 3 6 0 -1.969287 1.104554 -0.559502 4 6 0 -3.019860 0.187330 -0.515855 5 1 0 -3.648875 -1.780292 0.117029 6 1 0 -1.446181 -2.369715 1.092373 7 1 0 -2.118531 2.071193 -1.039740 8 1 0 -3.983110 0.441090 -0.954353 9 6 0 -0.533937 -0.468686 0.608295 10 6 0 -0.724925 0.790917 0.009148 11 6 0 0.787508 -0.823627 1.186829 12 6 0 0.354680 1.833571 -0.016375 13 1 0 0.942057 -0.326545 2.163235 14 1 0 0.889955 -1.907489 1.370981 15 1 0 0.284775 2.490716 0.876545 16 1 0 0.309951 2.456050 -0.934332 17 16 0 2.111177 -0.266321 0.045532 18 8 0 1.704336 1.354168 0.014583 19 8 0 1.887186 -0.922821 -1.237402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395029 0.000000 3 C 2.419282 2.793960 0.000000 4 C 1.399515 2.420839 1.395317 0.000000 5 H 1.089016 2.156286 3.406030 2.160494 0.000000 6 H 2.154202 1.088485 3.882380 3.406074 2.480035 7 H 3.404626 3.883516 1.089630 2.153089 4.302790 8 H 2.160777 3.406944 2.156751 1.088359 2.488797 9 C 2.429208 1.404974 2.428799 2.806044 3.415332 10 C 2.806141 2.431457 1.403626 2.430365 3.895156 11 C 3.789707 2.508005 3.790445 4.291529 4.662743 12 C 4.306145 3.823952 2.495451 3.787758 5.395021 13 H 4.369442 3.144162 4.235241 4.810237 5.232303 14 H 4.026295 2.639743 4.579785 4.820277 4.710578 15 H 4.791137 4.318983 3.010726 4.262039 5.855935 16 H 4.825186 4.571377 2.676185 4.050908 5.892729 17 S 5.005848 3.916416 4.346901 5.181554 5.956124 18 O 5.139192 4.335870 3.726579 4.894988 6.204209 19 O 4.902027 3.981192 4.409329 5.082535 5.763481 6 7 8 9 10 6 H 0.000000 7 H 4.971883 0.000000 8 H 4.304151 2.478141 0.000000 9 C 2.163431 3.417300 3.894400 0.000000 10 C 3.418067 2.163656 3.415623 1.407854 0.000000 11 C 2.718212 4.667189 5.379866 1.485564 2.506220 12 C 4.705320 2.687101 4.651368 2.545631 1.501108 13 H 3.320387 5.037400 5.879276 2.148628 2.944086 14 H 2.397667 5.540079 5.888103 2.163171 3.426926 15 H 5.163969 3.102261 5.076218 3.082256 2.158978 16 H 5.520828 2.461047 4.742451 3.412613 2.175727 17 S 4.263208 4.953001 6.216151 2.711878 3.026971 18 O 4.995468 4.029893 5.841198 2.947059 2.493710 19 O 4.316560 5.004893 6.033303 3.078095 3.363615 11 12 13 14 15 11 C 0.000000 12 C 2.948854 0.000000 13 H 1.106501 3.124390 0.000000 14 H 1.104158 4.025768 1.769115 0.000000 15 H 3.366583 1.110869 3.166157 4.467092 0.000000 16 H 3.934929 1.110012 4.211569 4.969039 1.811384 17 S 1.834462 2.738369 2.419739 2.437546 3.409924 18 O 2.637713 1.432606 2.832415 3.625113 2.012430 19 O 2.663837 3.381890 3.579546 2.961030 4.323046 16 17 18 19 16 H 0.000000 17 S 3.408204 0.000000 18 O 2.014669 1.671067 0.000000 19 O 3.741162 1.458452 2.604915 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 2.848375 -0.906084 0.151103 2 6 0 1.628658 -1.426588 -0.281880 3 6 0 1.867719 1.302496 0.266903 4 6 0 2.968709 0.460544 0.427669 5 1 0 3.705897 -1.564903 0.279831 6 1 0 1.535675 -2.492479 -0.481952 7 1 0 1.963899 2.363591 0.495205 8 1 0 3.918045 0.865222 0.773386 9 6 0 0.518792 -0.583092 -0.456988 10 6 0 0.640510 0.792919 -0.185266 11 6 0 -0.783063 -1.139251 -0.907277 12 6 0 -0.496713 1.750352 -0.393523 13 1 0 -0.970531 -0.903968 -1.972098 14 1 0 -0.824377 -2.239243 -0.820817 15 1 0 -0.468822 2.173123 -1.420420 16 1 0 -0.483081 2.579069 0.344833 17 16 0 -2.130763 -0.393400 0.089047 18 8 0 -1.816940 1.205450 -0.281974 19 8 0 -1.863362 -0.704673 1.488579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9944659 0.7778786 0.6512709 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 344.1469953540 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003844 0.001094 0.000055 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) = -0.772712951691E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 0.000112576 -0.000102791 -0.000060777 2 6 -0.000050438 -0.000030800 0.000018174 3 6 -0.000102347 0.000142425 0.000083496 4 6 0.000085627 0.000040432 -0.000101165 5 1 0.000005598 -0.000013210 -0.000024089 6 1 0.000002559 -0.000005102 0.000002491 7 1 -0.000007158 0.000016839 0.000017408 8 1 0.000004447 -0.000008916 -0.000019583 9 6 -0.000021014 0.000324974 -0.000177626 10 6 0.000192277 -0.000410509 0.000451705 11 6 0.000200464 0.000213007 -0.000075934 12 6 -0.000100692 -0.000078568 -0.000460019 13 1 -0.000069460 0.000004458 0.000093485 14 1 0.000017223 -0.000144866 -0.000040521 15 1 0.000041830 0.000283670 0.000194313 16 1 -0.000193800 0.000017102 -0.000332669 17 16 -0.000046219 -0.000051262 -0.000111867 18 8 0.000167073 0.000135597 0.000737330 19 8 -0.000238547 -0.000332480 -0.000194153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737330 RMS 0.000190723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370757 RMS 0.000127105 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 3.6853D-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 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09522 0.10395 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21483 0.21772 0.22000 0.22667 0.23686 Eigenvalues --- 0.24561 0.26312 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35599 0.39244 0.40256 0.41468 Eigenvalues --- 0.41954 0.44727 0.45347 0.45805 0.46628 Eigenvalues --- 0.93412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15337109D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92837 -0.25553 -0.95102 0.27818 Iteration 1 RMS(Cart)= 0.03152554 RMS(Int)= 0.00071912 Iteration 2 RMS(Cart)= 0.00082046 RMS(Int)= 0.00025865 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00013 2.05782 R4 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R5 2.65502 0.00002 0.00053 0.00031 0.00080 2.65582 R6 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R7 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R10 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R11 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R12 2.83668 -0.00002 0.00055 0.00043 0.00081 2.83749 R13 2.09098 0.00007 0.00088 0.00023 0.00111 2.09209 R14 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R15 3.46663 -0.00025 -0.00310 -0.00110 -0.00403 3.46260 R16 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R17 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09778 R18 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70460 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 2.09539 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09400 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A5 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09101 A7 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08662 A8 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10470 A9 2.09233 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A10 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A11 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A12 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A13 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A14 2.10051 -0.00012 -0.00381 -0.00160 -0.00491 2.09560 A15 2.09460 0.00007 0.00456 0.00176 0.00574 2.10034 A16 2.08587 0.00002 -0.00047 -0.00025 -0.00056 2.08531 A17 2.06634 -0.00026 -0.00477 -0.00265 -0.00677 2.05957 A18 2.13071 0.00024 0.00516 0.00293 0.00725 2.13797 A19 1.93966 0.00002 -0.00242 -0.00087 -0.00329 1.93638 A20 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95986 A21 1.90389 -0.00021 0.00975 0.00154 0.01098 1.91488 A22 1.85548 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A23 1.88782 0.00021 -0.00263 0.00046 -0.00216 1.88565 A24 1.91243 -0.00004 -0.00249 -0.00040 -0.00271 1.90972 A25 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A26 1.95476 -0.00017 -0.00133 -0.00147 -0.00256 1.95220 A27 2.03170 -0.00023 0.00468 0.00123 0.00466 2.03636 A28 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A29 1.81303 0.00003 -0.00301 -0.00225 -0.00494 1.80809 A30 1.81676 0.00021 0.00228 0.00208 0.00483 1.82159 A31 1.70162 0.00014 0.00092 -0.00079 -0.00054 1.70108 A32 1.87518 -0.00033 0.00285 0.00010 0.00300 1.87818 A33 1.96365 0.00014 -0.00493 -0.00029 -0.00512 1.95853 A34 2.15829 -0.00015 0.00001 -0.00137 -0.00268 2.15560 D1 -3.12612 0.00000 0.00267 -0.00095 0.00175 -3.12437 D2 0.01198 -0.00008 0.00255 -0.00013 0.00244 0.01442 D3 0.00891 0.00001 0.00317 -0.00090 0.00227 0.01118 D4 -3.13617 -0.00006 0.00304 -0.00008 0.00297 -3.13321 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D6 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D7 -3.13751 0.00000 -0.00241 -0.00012 -0.00251 -3.14002 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00402 D9 -0.00658 0.00005 0.00045 0.00014 0.00057 -0.00602 D10 -3.13274 0.00011 -0.00539 -0.00060 -0.00594 -3.13867 D11 3.13152 -0.00002 0.00032 0.00096 0.00126 3.13278 D12 0.00536 0.00003 -0.00552 0.00022 -0.00524 0.00012 D13 3.12878 -0.00003 -0.00193 0.00100 -0.00096 3.12783 D14 -0.00643 -0.00002 -0.00255 0.00081 -0.00175 -0.00818 D15 -0.01244 0.00007 -0.00173 0.00026 -0.00149 -0.01393 D16 3.13553 0.00007 -0.00235 0.00007 -0.00228 3.13325 D17 0.01773 -0.00009 0.00470 -0.00025 0.00448 0.02221 D18 -3.09954 -0.00018 0.00904 -0.00148 0.00749 -3.09205 D19 -3.12349 0.00000 0.00490 -0.00099 0.00394 -3.11955 D20 0.04242 -0.00009 0.00924 -0.00222 0.00695 0.04937 D21 -0.00818 0.00004 -0.00404 0.00005 -0.00399 -0.01217 D22 3.10816 0.00012 -0.00866 0.00125 -0.00735 3.10081 D23 3.11802 -0.00002 0.00167 0.00076 0.00244 3.12047 D24 -0.04882 0.00006 -0.00295 0.00196 -0.00092 -0.04974 D25 -1.82094 -0.00004 0.03465 0.00989 0.04451 -1.77643 D26 0.25691 -0.00001 0.03108 0.00877 0.03990 0.29681 D27 2.38234 -0.00019 0.03317 0.00888 0.04222 2.42455 D28 1.33615 0.00002 0.02885 0.00917 0.03802 1.37416 D29 -2.86918 0.00005 0.02528 0.00804 0.03340 -2.83578 D30 -0.74376 -0.00013 0.02738 0.00816 0.03572 -0.70804 D31 1.53473 0.00004 -0.04296 -0.01895 -0.06177 1.47296 D32 -0.59784 0.00002 -0.04007 -0.01837 -0.05860 -0.65644 D33 -2.68513 0.00004 -0.04555 -0.02090 -0.06654 -2.75167 D34 -1.58188 -0.00005 -0.03844 -0.02017 -0.05854 -1.64042 D35 2.56873 -0.00007 -0.03555 -0.01958 -0.05537 2.51336 D36 0.48144 -0.00004 -0.04102 -0.02212 -0.06331 0.41814 D37 1.01026 0.00012 -0.01430 -0.00119 -0.01571 0.99454 D38 -1.02290 0.00000 -0.01017 -0.00057 -0.01080 -1.03371 D39 -1.10161 0.00008 -0.01554 -0.00132 -0.01692 -1.11853 D40 -3.13477 -0.00003 -0.01142 -0.00070 -0.01201 3.13640 D41 -3.11730 0.00000 -0.01249 -0.00128 -0.01391 -3.13121 D42 1.13272 -0.00011 -0.00837 -0.00067 -0.00899 1.12373 D43 0.02186 0.00006 0.05520 0.03093 0.08610 0.10796 D44 2.14830 0.00014 0.05267 0.03028 0.08276 2.23106 D45 -2.13836 0.00026 0.05223 0.03045 0.08268 -2.05567 D46 -0.68899 -0.00012 -0.02743 -0.01926 -0.04645 -0.73543 D47 1.27348 -0.00037 -0.02529 -0.01963 -0.04494 1.22854 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108314 0.001800 NO RMS Displacement 0.031454 0.001200 NO Predicted change in Energy=-2.515269D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838975 -1.055972 0.100182 2 6 0 -1.597696 -1.391106 0.641077 3 6 0 -1.969523 1.102763 -0.558734 4 6 0 -3.025483 0.192666 -0.503727 5 1 0 -3.661395 -1.768439 0.142930 6 1 0 -1.452633 -2.369586 1.095485 7 1 0 -2.116848 2.068467 -1.041638 8 1 0 -3.990877 0.451549 -0.934394 9 6 0 -0.532633 -0.475079 0.600096 10 6 0 -0.722171 0.784720 0.001971 11 6 0 0.787254 -0.841831 1.175363 12 6 0 0.353812 1.831472 -0.032453 13 1 0 0.928402 -0.376892 2.170126 14 1 0 0.890972 -1.931439 1.325016 15 1 0 0.248539 2.526071 0.828389 16 1 0 0.334272 2.413200 -0.977716 17 16 0 2.127306 -0.247629 0.075995 18 8 0 1.704080 1.368592 0.071900 19 8 0 1.936645 -0.870919 -1.228813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394868 0.000000 3 C 2.418729 2.792344 0.000000 4 C 1.399495 2.420224 1.395118 0.000000 5 H 1.088950 2.156243 3.405667 2.160667 0.000000 6 H 2.153638 1.088555 3.880828 3.405359 2.479389 7 H 3.404018 3.881971 1.089718 2.152579 4.302404 8 H 2.160982 3.406582 2.156634 1.088338 2.489484 9 C 2.430343 1.405399 2.428400 2.806886 3.416275 10 C 2.806894 2.430889 1.404076 2.431359 3.895835 11 C 3.788325 2.505025 3.793199 4.292609 4.659936 12 C 4.306833 3.827145 2.491160 3.785158 5.395555 13 H 4.351890 3.122145 4.246648 4.806983 5.206934 14 H 4.022333 2.636892 4.575732 4.816092 4.706160 15 H 4.784774 4.334507 2.978207 4.235391 5.848099 16 H 4.823537 4.563522 2.683330 4.055045 5.891291 17 S 5.031694 3.937321 4.360097 5.203957 5.985516 18 O 5.149627 4.340694 3.736807 4.907435 6.215652 19 O 4.960547 4.032202 4.427480 5.126371 5.833119 6 7 8 9 10 6 H 0.000000 7 H 4.970391 0.000000 8 H 4.303707 2.477481 0.000000 9 C 2.163554 3.416819 3.895221 0.000000 10 C 3.417454 2.163850 3.416463 1.407399 0.000000 11 C 2.712473 4.671053 5.380933 1.485779 2.510155 12 C 4.710029 2.679325 4.646935 2.550701 1.501537 13 H 3.285575 5.056555 5.875683 2.146917 2.962199 14 H 2.395232 5.535998 5.883537 2.161746 3.424938 15 H 5.189681 3.049829 5.038223 3.109541 2.158135 16 H 5.510556 2.476068 4.749406 3.403405 2.174351 17 S 4.284626 4.962484 6.240344 2.720604 3.031624 18 O 4.998653 4.040950 5.855436 2.946353 2.496495 19 O 4.374423 5.010572 6.080388 3.098215 3.365304 11 12 13 14 15 11 C 0.000000 12 C 2.965339 0.000000 13 H 1.107088 3.171494 0.000000 14 H 1.104717 4.036181 1.769811 0.000000 15 H 3.428319 1.111126 3.269505 4.530867 0.000000 16 H 3.928889 1.110095 4.248118 4.948573 1.811658 17 S 1.832327 2.734904 2.416498 2.433884 3.433552 18 O 2.635179 1.431213 2.837418 3.622382 2.007644 19 O 2.664959 3.352544 3.579582 2.956379 4.315244 16 17 18 19 16 H 0.000000 17 S 3.377172 0.000000 18 O 2.017244 1.670722 0.000000 19 O 3.662798 1.458549 2.600260 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 2.865022 -0.898632 0.147558 2 6 0 1.642554 -1.429221 -0.264393 3 6 0 1.871569 1.303763 0.260525 4 6 0 2.980047 0.470550 0.413449 5 1 0 3.728566 -1.551071 0.267671 6 1 0 1.553633 -2.497343 -0.454553 7 1 0 1.963710 2.366871 0.481422 8 1 0 3.930985 0.884029 0.743951 9 6 0 0.524537 -0.594338 -0.432184 10 6 0 0.641875 0.784335 -0.174765 11 6 0 -0.774722 -1.168598 -0.867720 12 6 0 -0.494963 1.743211 -0.381573 13 1 0 -0.950362 -0.978782 -1.944179 14 1 0 -0.813613 -2.264737 -0.735937 15 1 0 -0.437565 2.202634 -1.391640 16 1 0 -0.504103 2.544998 0.386129 17 16 0 -2.140661 -0.392773 0.075535 18 8 0 -1.815564 1.193339 -0.336617 19 8 0 -1.903959 -0.654419 1.490766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112197 0.7717302 0.6464359 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 343.9594179919 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 0.001808 -0.000006 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) = -0.773082027890E-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 0.000187991 -0.000135175 -0.000059201 2 6 -0.000089703 -0.000106935 -0.000054006 3 6 -0.000199623 0.000163527 0.000039187 4 6 0.000143373 0.000069600 -0.000150217 5 1 0.000006657 -0.000029823 -0.000068995 6 1 0.000005094 0.000013995 0.000028058 7 1 -0.000017406 0.000037166 0.000086767 8 1 -0.000000185 -0.000025520 -0.000030823 9 6 0.000008246 0.000396744 -0.000248450 10 6 0.000218611 -0.000412849 0.000645923 11 6 0.000207373 0.000071965 0.000189044 12 6 -0.000302131 0.000029564 -0.000635748 13 1 -0.000083807 -0.000021360 0.000035690 14 1 -0.000014756 -0.000105126 0.000013298 15 1 0.000091519 0.000376178 0.000215337 16 1 -0.000252332 0.000002737 -0.000436226 17 16 0.000081529 -0.000041320 -0.000262256 18 8 0.000351531 0.000333451 0.001081666 19 8 -0.000341981 -0.000616817 -0.000389048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081666 RMS 0.000273031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656330 RMS 0.000198674 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= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1980D-01 7.2568D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08800 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17563 Eigenvalues --- 0.21598 0.21999 0.22249 0.22765 0.23694 Eigenvalues --- 0.24583 0.26294 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35181 0.39261 0.40627 0.41460 Eigenvalues --- 0.43598 0.44808 0.45439 0.45815 0.47084 Eigenvalues --- 0.94773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.41356855D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80651 9.21558 -2.67894 -2.77186 1.04172 Iteration 1 RMS(Cart)= 0.05438390 RMS(Int)= 0.00242021 Iteration 2 RMS(Cart)= 0.00270581 RMS(Int)= 0.00101111 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00101110 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R5 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R6 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R7 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05670 R10 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65979 R11 2.80772 -0.00006 -0.00198 0.00039 -0.00117 2.80655 R12 2.83749 0.00003 -0.00117 -0.00089 -0.00276 2.83473 R13 2.09209 0.00001 -0.00161 0.00055 -0.00106 2.09103 R14 2.08761 0.00010 -0.00304 0.00180 -0.00124 2.08637 R15 3.46260 -0.00015 0.00648 -0.00196 0.00523 3.46783 R16 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09921 R17 2.09778 0.00038 -0.00106 0.00082 -0.00024 2.09754 R18 2.70460 0.00047 0.00478 -0.00171 0.00256 2.70716 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00130 2.75496 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09400 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A4 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A5 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A6 2.09101 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08662 0.00003 0.00104 -0.00024 0.00111 2.08773 A8 2.10470 -0.00003 -0.00167 0.00002 -0.00228 2.10242 A9 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A10 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A11 2.09578 -0.00002 -0.00059 0.00034 -0.00028 2.09550 A12 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A13 2.08721 0.00005 0.00108 0.00010 0.00136 2.08858 A14 2.09560 -0.00022 0.00851 -0.00027 0.01018 2.10577 A15 2.10034 0.00017 -0.00961 0.00019 -0.01162 2.08871 A16 2.08531 -0.00001 0.00075 0.00024 0.00165 2.08697 A17 2.05957 -0.00034 0.01316 -0.00239 0.01329 2.07285 A18 2.13797 0.00035 -0.01388 0.00207 -0.01502 2.12295 A19 1.93638 0.00007 0.00651 -0.00110 0.00542 1.94180 A20 1.95986 0.00008 0.00461 -0.00061 0.00452 1.96438 A21 1.91488 -0.00040 -0.01536 0.00036 -0.01607 1.89881 A22 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A23 1.88565 0.00034 0.00102 0.00220 0.00317 1.88882 A24 1.90972 -0.00001 0.00286 -0.00100 0.00254 1.91225 A25 1.92851 0.00028 0.00032 0.00034 0.00174 1.93026 A26 1.95220 -0.00024 0.00651 -0.00151 0.00601 1.95821 A27 2.03636 -0.00035 -0.00450 -0.00016 -0.00948 2.02688 A28 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A29 1.80809 0.00004 0.01137 -0.00172 0.01082 1.81891 A30 1.82159 0.00029 -0.01344 0.00259 -0.00896 1.81263 A31 1.70108 0.00024 0.00580 -0.00202 0.00122 1.70230 A32 1.87818 -0.00053 -0.00389 0.00017 -0.00351 1.87466 A33 1.95853 0.00028 0.00569 -0.00043 0.00563 1.96416 A34 2.15560 -0.00026 0.01208 -0.00191 0.00486 2.16046 D1 -3.12437 -0.00003 0.00050 -0.00059 0.00001 -3.12436 D2 0.01442 -0.00013 -0.00140 0.00003 -0.00128 0.01314 D3 0.01118 0.00000 0.00089 -0.00121 -0.00029 0.01089 D4 -3.13321 -0.00011 -0.00102 -0.00060 -0.00159 -3.13479 D5 -0.00447 0.00004 0.00235 -0.00088 0.00148 -0.00299 D6 3.13154 0.00003 0.00159 -0.00066 0.00087 3.13241 D7 -3.14002 0.00002 0.00196 -0.00025 0.00178 -3.13824 D8 -0.00402 0.00001 0.00121 -0.00003 0.00117 -0.00284 D9 -0.00602 0.00008 -0.00180 0.00063 -0.00126 -0.00728 D10 -3.13867 0.00015 0.00818 -0.00167 0.00674 -3.13194 D11 3.13278 -0.00003 -0.00371 0.00125 -0.00255 3.13023 D12 0.00012 0.00005 0.00628 -0.00105 0.00545 0.00557 D13 3.12783 -0.00002 -0.00180 0.00143 -0.00047 3.12736 D14 -0.00818 -0.00001 -0.00104 0.00121 0.00014 -0.00805 D15 -0.01393 0.00010 -0.00010 0.00107 0.00088 -0.01305 D16 3.13325 0.00011 0.00065 0.00086 0.00149 3.13473 D17 0.02221 -0.00016 -0.00310 -0.00041 -0.00340 0.01881 D18 -3.09205 -0.00030 -0.00255 0.00265 -0.00015 -3.09220 D19 -3.11955 -0.00003 -0.00140 -0.00076 -0.00205 -3.12160 D20 0.04937 -0.00017 -0.00085 0.00229 0.00121 0.05058 D21 -0.01217 0.00007 0.00399 -0.00044 0.00356 -0.00861 D22 3.10081 0.00020 0.00403 -0.00371 0.00068 3.10149 D23 3.12047 -0.00001 -0.00608 0.00186 -0.00425 3.11622 D24 -0.04974 0.00012 -0.00604 -0.00141 -0.00713 -0.05687 D25 -1.77643 -0.00011 -0.07848 0.01042 -0.06815 -1.84458 D26 0.29681 -0.00008 -0.06991 0.00958 -0.06013 0.23669 D27 2.42455 -0.00032 -0.07398 0.00815 -0.06516 2.35939 D28 1.37416 -0.00003 -0.06838 0.00811 -0.06021 1.31395 D29 -2.83578 0.00000 -0.05981 0.00727 -0.05219 -2.88797 D30 -0.70804 -0.00024 -0.06388 0.00583 -0.05723 -0.76527 D31 1.47296 0.00009 0.12567 -0.01465 0.11157 1.58453 D32 -0.65644 0.00004 0.12150 -0.01463 0.10624 -0.55020 D33 -2.75167 0.00011 0.13782 -0.01678 0.12055 -2.63111 D34 -1.64042 -0.00005 0.12588 -0.01147 0.11461 -1.52581 D35 2.51336 -0.00010 0.12171 -0.01145 0.10928 2.62264 D36 0.41814 -0.00003 0.13803 -0.01359 0.12359 0.54173 D37 0.99454 0.00021 0.02109 0.00199 0.02219 1.01674 D38 -1.03371 -0.00004 0.01362 0.00324 0.01661 -1.01710 D39 -1.11853 0.00016 0.02169 0.00176 0.02322 -1.09531 D40 3.13640 -0.00009 0.01422 0.00301 0.01763 -3.12915 D41 -3.13121 0.00004 0.01861 0.00080 0.01895 -3.11226 D42 1.12373 -0.00021 0.01114 0.00205 0.01336 1.13708 D43 0.10796 0.00002 -0.18923 0.02363 -0.16551 -0.05755 D44 2.23106 0.00020 -0.18301 0.02269 -0.16101 2.07005 D45 -2.05567 0.00033 -0.18409 0.02368 -0.16034 -2.21602 D46 -0.73543 -0.00019 0.10934 -0.01730 0.09291 -0.64253 D47 1.22854 -0.00058 0.10966 -0.01824 0.09132 1.31987 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.194862 0.001800 NO RMS Displacement 0.054585 0.001200 NO Predicted change in Energy=-1.653372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827673 -1.064217 0.079863 2 6 0 -1.591159 -1.390630 0.638057 3 6 0 -1.967547 1.103012 -0.567070 4 6 0 -3.016608 0.183472 -0.525392 5 1 0 -3.644664 -1.783673 0.110161 6 1 0 -1.443797 -2.368195 1.093489 7 1 0 -2.116019 2.067791 -1.051291 8 1 0 -3.978554 0.434547 -0.968270 9 6 0 -0.534988 -0.465334 0.610327 10 6 0 -0.726272 0.792341 0.008060 11 6 0 0.788029 -0.808828 1.191138 12 6 0 0.354468 1.832600 -0.001701 13 1 0 0.949855 -0.290150 2.155081 14 1 0 0.892347 -1.888354 1.397746 15 1 0 0.309256 2.451702 0.919528 16 1 0 0.292208 2.493630 -0.891190 17 16 0 2.101610 -0.276515 0.025497 18 8 0 1.700665 1.343591 -0.031217 19 8 0 1.861891 -0.956184 -1.241764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395383 0.000000 3 C 2.419757 2.795040 0.000000 4 C 1.399557 2.421428 1.395643 0.000000 5 H 1.089040 2.156395 3.406511 2.160565 0.000000 6 H 2.154741 1.088471 3.883433 3.406687 2.480407 7 H 3.405208 3.884591 1.089639 2.153669 4.303429 8 H 2.160880 3.407523 2.156839 1.088356 2.488975 9 C 2.428263 1.404436 2.428621 2.805218 3.414421 10 C 2.804969 2.431109 1.402873 2.429183 3.894006 11 C 3.791235 2.510962 3.786770 4.290268 4.665577 12 C 4.303977 3.818895 2.498738 3.789198 5.392865 13 H 4.378976 3.157399 4.226374 4.810622 5.246133 14 H 4.031695 2.644364 4.581240 4.823987 4.717341 15 H 4.786131 4.295849 3.035255 4.277152 5.850381 16 H 4.830619 4.579644 2.673081 4.052024 5.898897 17 S 4.992120 3.905512 4.337311 5.168290 5.941242 18 O 5.129886 4.331281 3.714942 4.882903 6.194539 19 O 4.873436 3.955506 4.400010 5.060806 5.730147 6 7 8 9 10 6 H 0.000000 7 H 4.972921 0.000000 8 H 4.304789 2.478591 0.000000 9 C 2.163391 3.417215 3.893572 0.000000 10 C 3.417893 2.163421 3.414465 1.407503 0.000000 11 C 2.724373 4.662287 5.378600 1.485161 2.501305 12 C 4.698923 2.694486 4.654447 2.538938 1.500077 13 H 3.342876 5.023971 5.879602 2.149817 2.931022 14 H 2.404244 5.540679 5.892332 2.163862 3.425972 15 H 5.131751 3.148567 5.100785 3.052450 2.157909 16 H 5.530823 2.450822 4.741853 3.419689 2.177231 17 S 4.252722 4.944050 6.201739 2.707273 3.023189 18 O 4.992991 4.016477 5.827345 2.946512 2.489064 19 O 4.286578 5.000447 6.009969 3.068583 3.364222 11 12 13 14 15 11 C 0.000000 12 C 2.930525 0.000000 13 H 1.106526 3.084195 0.000000 14 H 1.104058 4.011640 1.769496 0.000000 15 H 3.306667 1.110853 3.074851 4.405084 0.000000 16 H 3.935499 1.109968 4.178719 4.980078 1.811284 17 S 1.835094 2.738907 2.421126 2.437911 3.384522 18 O 2.638174 1.432566 2.830675 3.625021 2.016889 19 O 2.663439 3.404027 3.579660 2.962426 4.323834 16 17 18 19 16 H 0.000000 17 S 3.433358 0.000000 18 O 2.011440 1.669945 0.000000 19 O 3.806313 1.457863 2.603917 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 2.839785 -0.909766 0.151106 2 6 0 1.621315 -1.424836 -0.292882 3 6 0 1.863848 1.300928 0.276012 4 6 0 2.961752 0.454640 0.437948 5 1 0 3.695005 -1.571556 0.280113 6 1 0 1.526480 -2.489320 -0.499392 7 1 0 1.960585 2.359960 0.513509 8 1 0 3.909846 0.854632 0.792410 9 6 0 0.515949 -0.576678 -0.469618 10 6 0 0.639704 0.796820 -0.188100 11 6 0 -0.788026 -1.118271 -0.930085 12 6 0 -0.496572 1.750847 -0.409322 13 1 0 -0.981213 -0.854472 -1.987198 14 1 0 -0.833478 -2.219829 -0.871361 15 1 0 -0.488423 2.133126 -1.452294 16 1 0 -0.467915 2.607779 0.295572 17 16 0 -2.125159 -0.392500 0.096026 18 8 0 -1.813738 1.212935 -0.242075 19 8 0 -1.844373 -0.735738 1.484808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871247 0.7813239 0.6543145 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 344.3125950334 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011092 -0.002667 0.000097 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) = -0.772021689810E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194420 -0.000041647 -0.000045043 2 6 -0.000174768 -0.000198065 -0.000045651 3 6 -0.000387685 0.000121663 -0.000160212 4 6 0.000120760 0.000002141 -0.000083626 5 1 0.000014068 -0.000007127 -0.000050095 6 1 -0.000003949 0.000029062 0.000021933 7 1 -0.000017032 0.000012734 0.000069380 8 1 0.000009612 -0.000036444 -0.000022007 9 6 0.000009953 -0.000124199 0.000176402 10 6 -0.000226529 0.000102732 0.000508714 11 6 0.000285608 -0.000276838 0.000179752 12 6 -0.000167810 0.000375324 -0.000641970 13 1 -0.000125751 -0.000099569 -0.000001994 14 1 -0.000055377 -0.000117779 0.000021957 15 1 0.000085521 0.000263386 0.000138992 16 1 -0.000183796 0.000042171 -0.000276205 17 16 0.000180561 -0.000181091 0.000020060 18 8 0.000682090 0.000672831 0.000610094 19 8 -0.000239896 -0.000539285 -0.000420481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682090 RMS 0.000251597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908340 RMS 0.000208271 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=-6.41D-01 Trust test=-6.41D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01984 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06456 0.07112 Eigenvalues --- 0.07608 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14631 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21766 0.22003 0.22654 0.23490 Eigenvalues --- 0.24444 0.24730 0.32347 0.32503 0.32885 Eigenvalues --- 0.33132 0.33205 0.34306 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37449 0.39721 0.41453 Eigenvalues --- 0.43782 0.45082 0.45795 0.46229 0.57842 Eigenvalues --- 0.92265 Eigenvalue 1 is 6.06D-05 Eigenvector: D43 D44 D45 D36 D33 1 0.37903 0.37391 0.37107 -0.27481 -0.26481 D34 D31 D35 D32 D46 1 -0.25738 -0.24737 -0.24430 -0.23429 -0.22870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94626608D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.133D+01 DidBck=T Rises=F En-DIIS coefs: 0.32807 0.00000 0.00000 0.00000 0.67193 Iteration 1 RMS(Cart)= 0.11436187 RMS(Int)= 0.24415042 Iteration 2 RMS(Cart)= 0.09667616 RMS(Int)= 0.17435325 Iteration 3 RMS(Cart)= 0.06955456 RMS(Int)= 0.11022278 Iteration 4 RMS(Cart)= 0.06654646 RMS(Int)= 0.05569402 Iteration 5 RMS(Cart)= 0.03829295 RMS(Int)= 0.03367212 Iteration 6 RMS(Cart)= 0.00721120 RMS(Int)= 0.03323882 Iteration 7 RMS(Cart)= 0.00024367 RMS(Int)= 0.03323841 Iteration 8 RMS(Cart)= 0.00001062 RMS(Int)= 0.03323841 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.03323841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00046 0.01246 2.65724 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00070 2.05728 R4 2.05691 -0.00002 -0.00007 0.00095 0.00088 2.05779 R5 2.65400 0.00011 0.00026 0.01345 0.00954 2.66354 R6 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R7 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R8 2.65105 0.00033 0.00057 0.01707 0.00915 2.66019 R9 2.05670 -0.00001 0.00003 0.00008 0.00010 2.05680 R10 2.65979 0.00056 0.00063 -0.00393 -0.01117 2.64862 R11 2.80655 0.00011 0.00056 0.00527 0.03844 2.84499 R12 2.83473 0.00059 0.00091 0.01978 -0.00659 2.82815 R13 2.09103 -0.00007 -0.00071 0.00426 0.00355 2.09458 R14 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09198 R15 3.46783 0.00014 0.00156 -0.03628 -0.00855 3.45928 R16 2.09921 0.00026 0.00009 0.00284 0.00294 2.10214 R17 2.09754 0.00026 0.00046 0.00229 0.00275 2.10029 R18 2.70716 0.00073 0.00190 -0.00974 -0.03732 2.66984 R19 3.15574 0.00091 0.00234 0.01817 0.00768 3.16341 R20 2.75496 0.00066 0.00102 0.01325 0.01427 2.76924 A1 2.09574 0.00012 0.00021 -0.00809 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00131 2.09275 A4 2.09144 0.00002 0.00031 -0.00679 -0.00093 2.09051 A5 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00495 2.08732 A7 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A8 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A9 2.09304 0.00002 -0.00009 -0.01045 -0.00071 2.09233 A10 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A11 2.09550 -0.00007 -0.00037 0.00084 -0.00050 2.09500 A12 2.09465 -0.00003 0.00014 0.00438 0.00356 2.09820 A13 2.08858 -0.00001 0.00021 -0.00734 -0.00933 2.07925 A14 2.10577 -0.00018 -0.00026 -0.07535 -0.02856 2.07721 A15 2.08871 0.00019 -0.00004 0.08333 0.03774 2.12646 A16 2.08697 -0.00014 -0.00031 -0.01460 0.00984 2.09680 A17 2.07285 -0.00011 -0.00036 -0.10408 -0.02405 2.04880 A18 2.12295 0.00025 0.00087 0.11961 0.01452 2.13747 A19 1.94180 -0.00001 0.00087 -0.03064 -0.03400 1.90780 A20 1.96438 0.00007 0.00092 -0.02678 -0.01183 1.95255 A21 1.89881 -0.00032 -0.00545 0.08484 0.05934 1.95815 A22 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A23 1.88882 0.00024 0.00201 -0.01499 -0.00964 1.87918 A24 1.91225 0.00009 0.00204 -0.00911 0.00173 1.91398 A25 1.93026 0.00020 0.00248 -0.00355 0.05626 1.98652 A26 1.95821 -0.00013 -0.00140 -0.05645 -0.04089 1.91732 A27 2.02688 -0.00027 -0.00110 0.08322 -0.08360 1.94328 A28 1.90750 -0.00002 0.00024 0.00030 -0.00782 1.89968 A29 1.81891 -0.00001 -0.00122 -0.08516 -0.02992 1.78899 A30 1.81263 0.00024 0.00097 0.06085 0.11160 1.92423 A31 1.70230 0.00044 -0.00140 -0.01984 -0.11260 1.58970 A32 1.87466 -0.00040 -0.00252 0.01476 0.00172 1.87639 A33 1.96416 0.00011 0.00407 -0.02143 -0.00642 1.95774 A34 2.16046 -0.00031 -0.00169 -0.02444 -0.18478 1.97568 D1 -3.12436 0.00000 -0.00343 -0.01882 -0.02363 3.13520 D2 0.01314 -0.00007 -0.00343 -0.01216 -0.01595 -0.00281 D3 0.01089 0.00000 -0.00377 -0.01632 -0.02076 -0.00987 D4 -3.13479 -0.00007 -0.00377 -0.00967 -0.01308 3.13531 D5 -0.00299 0.00002 0.00217 0.00208 0.00494 0.00195 D6 3.13241 0.00000 0.00148 0.00525 0.00714 3.13955 D7 -3.13824 0.00002 0.00251 -0.00043 0.00206 -3.13618 D8 -0.00284 0.00000 0.00182 0.00274 0.00426 0.00142 D9 -0.00728 0.00005 0.00031 0.01082 0.01020 0.00292 D10 -3.13194 0.00016 0.00549 -0.03355 -0.03114 3.12011 D11 3.13023 -0.00002 0.00031 0.01749 0.01787 -3.13509 D12 0.00557 0.00008 0.00550 -0.02688 -0.02347 -0.01790 D13 3.12736 -0.00003 0.00229 0.01864 0.02022 -3.13561 D14 -0.00805 -0.00001 0.00298 0.01548 0.01804 0.00999 D15 -0.01305 0.00006 0.00223 0.00935 0.01181 -0.00124 D16 3.13473 0.00008 0.00291 0.00619 0.00963 -3.13882 D17 0.01881 -0.00008 -0.00533 -0.01070 -0.01743 0.00137 D18 -3.09220 -0.00028 -0.01450 -0.04706 -0.06330 3.12768 D19 -3.12160 0.00001 -0.00539 -0.02002 -0.02585 3.13574 D20 0.05058 -0.00018 -0.01457 -0.05639 -0.07172 -0.02114 D21 -0.00861 0.00003 0.00404 0.00070 0.00643 -0.00219 D22 3.10149 0.00022 0.01348 0.03402 0.05400 -3.12769 D23 3.11622 -0.00008 -0.00109 0.04309 0.04831 -3.11866 D24 -0.05687 0.00011 0.00834 0.07641 0.09589 0.03902 D25 -1.84458 -0.00004 -0.01543 0.39953 0.38212 -1.46245 D26 0.23669 -0.00007 -0.01436 0.35264 0.34123 0.57791 D27 2.35939 -0.00013 -0.01497 0.38271 0.37813 2.73752 D28 1.31395 0.00007 -0.01025 0.35603 0.34010 1.65405 D29 -2.88797 0.00004 -0.00918 0.30914 0.29921 -2.58877 D30 -0.76527 -0.00002 -0.00979 0.33921 0.33611 -0.42916 D31 1.58453 0.00009 0.00424 -0.78923 -0.76695 0.81759 D32 -0.55020 0.00006 0.00314 -0.74740 -0.76725 -1.31746 D33 -2.63111 0.00004 0.00376 -0.84596 -0.82304 2.82903 D34 -1.52581 -0.00010 -0.00512 -0.82382 -0.81386 -2.33967 D35 2.62264 -0.00013 -0.00622 -0.78198 -0.81417 1.80847 D36 0.54173 -0.00015 -0.00560 -0.88055 -0.86996 -0.32823 D37 1.01674 0.00006 0.00883 -0.07712 -0.09884 0.91790 D38 -1.01710 -0.00012 0.00573 -0.04996 -0.04920 -1.06630 D39 -1.09531 0.00011 0.00980 -0.08110 -0.08667 -1.18199 D40 -3.12915 -0.00007 0.00670 -0.05394 -0.03704 3.11700 D41 -3.11226 -0.00001 0.00773 -0.06101 -0.07200 3.09892 D42 1.13708 -0.00019 0.00464 -0.03385 -0.02236 1.11472 D43 -0.05755 0.00007 0.00664 1.21429 1.16521 1.10766 D44 2.07005 0.00015 0.00821 1.19740 1.16788 -3.04525 D45 -2.21602 0.00022 0.00838 1.18861 1.19097 -1.02505 D46 -0.64253 -0.00011 -0.00863 -0.73263 -0.67974 -1.32227 D47 1.31987 -0.00030 -0.01091 -0.73272 -0.73223 0.58763 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460839 0.001800 NO RMS Displacement 0.347915 0.001200 NO Predicted change in Energy=-8.126935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885001 -1.023091 0.178735 2 6 0 -1.624084 -1.397599 0.643656 3 6 0 -2.000210 1.129790 -0.487954 4 6 0 -3.075096 0.248927 -0.389677 5 1 0 -3.721998 -1.715358 0.252207 6 1 0 -1.481974 -2.381226 1.088694 7 1 0 -2.148838 2.117764 -0.923401 8 1 0 -4.058024 0.541276 -0.754403 9 6 0 -0.531181 -0.512798 0.547050 10 6 0 -0.726786 0.753807 -0.020314 11 6 0 0.807028 -0.943671 1.085647 12 6 0 0.383882 1.744808 -0.175608 13 1 0 0.844540 -0.745391 2.175526 14 1 0 0.966421 -2.033138 0.970876 15 1 0 0.115017 2.775057 0.146486 16 1 0 0.716947 1.775488 -1.235509 17 16 0 2.191340 -0.033253 0.307308 18 8 0 1.472116 1.434181 0.670150 19 8 0 2.158951 -0.324964 -1.128415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.421203 2.794585 0.000000 4 C 1.406150 2.425750 1.393183 0.000000 5 H 1.088667 2.157649 3.406943 2.165390 0.000000 6 H 2.154308 1.088934 3.883506 3.411939 2.482096 7 H 3.409048 3.884432 1.089861 2.152990 4.306938 8 H 2.166558 3.411432 2.156836 1.088411 2.493707 9 C 2.436498 1.409483 2.434620 2.815881 3.422630 10 C 2.802656 2.423747 1.407713 2.430204 3.891316 11 C 3.802614 2.512311 3.828321 4.320852 4.669283 12 C 4.297956 3.818094 2.481875 3.774654 5.386467 13 H 4.239549 2.977600 4.324700 4.788787 5.049086 14 H 4.059696 2.687321 4.575280 4.836609 4.753814 15 H 4.840153 4.547825 2.753834 4.104342 5.907427 16 H 4.775580 4.368085 2.891143 4.174375 5.839824 17 S 5.173544 4.065960 4.422013 5.319847 6.148178 18 O 5.026345 4.195966 3.672997 4.817178 6.088768 19 O 5.257136 4.313019 4.452541 5.316985 6.198780 6 7 8 9 10 6 H 0.000000 7 H 4.973344 0.000000 8 H 4.309764 2.481706 0.000000 9 C 2.165273 3.420365 3.904289 0.000000 10 C 3.410080 2.167527 3.417777 1.401589 0.000000 11 C 2.702980 4.705932 5.409212 1.505504 2.541096 12 C 4.701493 2.667014 4.638321 2.540937 1.496590 13 H 3.044639 5.173134 5.854497 2.144445 3.088426 14 H 2.475819 5.524772 5.903324 2.175746 3.408294 15 H 5.479543 2.588770 4.818262 3.374614 2.195884 16 H 5.245517 2.902979 4.955309 3.157783 2.145902 17 S 4.429083 4.997866 6.364893 2.774809 3.040109 18 O 4.843466 4.014723 5.780059 2.796262 2.403086 19 O 4.732876 4.956410 6.288166 3.174787 3.274006 11 12 13 14 15 11 C 0.000000 12 C 2.999623 0.000000 13 H 1.108403 3.455594 0.000000 14 H 1.107030 3.990821 1.767576 0.000000 15 H 3.897415 1.112406 4.128289 4.952095 0.000000 16 H 3.576270 1.111424 4.243380 4.408628 1.808692 17 S 1.830572 2.581010 2.410654 2.437271 3.496225 18 O 2.503829 1.412816 2.722231 3.516883 1.978356 19 O 2.666940 2.888368 3.580567 2.957534 3.925961 16 17 18 19 16 H 0.000000 17 S 2.797438 0.000000 18 O 2.078053 1.674007 0.000000 19 O 2.550048 1.465416 2.607905 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 2.950193 -0.833815 0.132990 2 6 0 1.719454 -1.441620 -0.116362 3 6 0 1.876433 1.336233 0.145554 4 6 0 3.029956 0.563973 0.263702 5 1 0 3.849142 -1.440199 0.229869 6 1 0 1.662474 -2.523826 -0.222939 7 1 0 1.939184 2.420065 0.241294 8 1 0 3.989386 1.038890 0.460138 9 6 0 0.547573 -0.667694 -0.236256 10 6 0 0.633321 0.725115 -0.105175 11 6 0 -0.756627 -1.358612 -0.533303 12 6 0 -0.565026 1.616442 -0.201518 13 1 0 -0.845676 -1.519175 -1.626394 14 1 0 -0.803828 -2.365219 -0.075013 15 1 0 -0.409176 2.510800 -0.844387 16 1 0 -0.868141 1.952444 0.813611 17 16 0 -2.200824 -0.369551 0.002467 18 8 0 -1.641550 0.963175 -0.842134 19 8 0 -2.097430 -0.188312 1.452953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1708969 0.7489085 0.6345385 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 344.9103295276 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997180 0.074014 0.012271 -0.001798 Ang= 8.61 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) = -0.741173984564E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-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 0.001627768 0.003635931 -0.001394073 2 6 0.000103797 0.001010740 -0.000141014 3 6 -0.000193118 -0.001986000 0.001281772 4 6 0.000841242 -0.004211449 0.001439198 5 1 0.000227596 0.000303201 0.000094053 6 1 -0.000108028 0.000212688 -0.000447214 7 1 0.000313562 -0.000551483 -0.000100049 8 1 0.000256030 -0.000260998 0.000313446 9 6 0.006076724 -0.005832450 0.003655511 10 6 -0.009221963 0.001295499 -0.000800306 11 6 -0.006455730 -0.004986426 -0.003263403 12 6 -0.007652152 0.009655654 -0.003722482 13 1 0.000082812 0.000599948 -0.000135839 14 1 -0.001398494 0.001218270 -0.000933328 15 1 -0.001898482 -0.001103057 -0.000217081 16 1 0.001490627 0.001376320 -0.001432217 17 16 0.002892694 -0.017509332 0.006923452 18 8 0.012288289 0.014008262 -0.000954812 19 8 0.000726826 0.003124684 -0.000165614 ------------------------------------------------------------------- Cartesian Forces: Max 0.017509332 RMS 0.004583798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014008141 RMS 0.002967877 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= 3.19D-03 DEPred=-8.13D-03 R=-3.93D-01 Trust test=-3.93D-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 -0.51964. Iteration 1 RMS(Cart)= 0.09266925 RMS(Int)= 0.06921673 Iteration 2 RMS(Cart)= 0.06303987 RMS(Int)= 0.01335919 Iteration 3 RMS(Cart)= 0.01319394 RMS(Int)= 0.00616123 Iteration 4 RMS(Cart)= 0.00022522 RMS(Int)= 0.00615828 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00615828 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00615828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00023 0.00000 -0.00170 2.63467 R2 2.65724 -0.00502 -0.00654 0.00000 -0.00879 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R5 2.66354 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R6 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R7 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00213 2.65807 R9 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R10 2.64862 0.00677 0.00570 0.00000 0.00734 2.65596 R11 2.84499 -0.00606 -0.01937 0.00000 -0.02452 2.82047 R12 2.82815 0.00994 0.00486 0.00000 0.00924 2.83738 R13 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R14 2.09198 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R15 3.45928 0.00132 0.00172 0.00000 -0.00211 3.45717 R16 2.10214 -0.00063 -0.00126 0.00000 -0.00126 2.10089 R17 2.10029 0.00185 -0.00130 0.00000 -0.00130 2.09898 R18 2.66984 0.01395 0.01806 0.00000 0.02326 2.69310 R19 3.16341 0.01401 -0.00323 0.00000 -0.00227 3.16114 R20 2.76924 -0.00048 -0.00674 0.00000 -0.00674 2.76249 A1 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00122 0.00000 -0.00070 2.09565 A3 2.09275 -0.00055 0.00088 0.00000 0.00140 2.09414 A4 2.09051 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A5 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A6 2.08732 -0.00018 0.00192 0.00000 0.00089 2.08821 A7 2.08993 -0.00014 -0.00172 0.00000 -0.00343 2.08650 A8 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A9 2.09233 -0.00049 -0.00024 0.00000 -0.00194 2.09039 A10 2.08998 0.00084 0.00120 0.00000 0.00085 2.09082 A11 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A12 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A13 2.07925 -0.00059 0.00414 0.00000 0.00426 2.08351 A14 2.07721 -0.00437 0.00955 0.00000 0.00089 2.07811 A15 2.12646 0.00496 -0.01357 0.00000 -0.00491 2.12155 A16 2.09680 -0.00252 -0.00597 0.00000 -0.01012 2.08668 A17 2.04880 0.00230 0.00559 0.00000 -0.00843 2.04037 A18 2.13747 0.00020 0.00026 0.00000 0.01863 2.15610 A19 1.90780 -0.00093 0.01485 0.00000 0.01540 1.92320 A20 1.95255 -0.00092 0.00380 0.00000 0.00150 1.95406 A21 1.95815 0.00144 -0.02248 0.00000 -0.01893 1.93921 A22 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A23 1.87918 -0.00093 0.00336 0.00000 0.00375 1.88293 A24 1.91398 0.00049 -0.00222 0.00000 -0.00469 1.90929 A25 1.98652 0.00106 -0.03014 0.00000 -0.03836 1.94815 A26 1.91732 0.00012 0.01812 0.00000 0.01173 1.92905 A27 1.94328 -0.00358 0.04837 0.00000 0.07963 2.02291 A28 1.89968 -0.00030 0.00410 0.00000 0.00613 1.90581 A29 1.78899 0.00215 0.00993 0.00000 -0.00041 1.78858 A30 1.92423 0.00070 -0.05334 0.00000 -0.06286 1.86137 A31 1.58970 0.00323 0.05788 0.00000 0.07468 1.66438 A32 1.87639 0.00013 0.00093 0.00000 0.00200 1.87839 A33 1.95774 -0.00412 0.00041 0.00000 -0.00139 1.95635 A34 1.97568 0.00052 0.09349 0.00000 0.12709 2.10277 D1 3.13520 0.00022 0.01227 0.00000 0.01263 -3.13536 D2 -0.00281 0.00007 0.00896 0.00000 0.00889 0.00608 D3 -0.00987 0.00018 0.01094 0.00000 0.01116 0.00129 D4 3.13531 0.00003 0.00762 0.00000 0.00742 -3.14046 D5 0.00195 -0.00004 -0.00334 0.00000 -0.00361 -0.00167 D6 3.13955 -0.00008 -0.00416 0.00000 -0.00415 3.13540 D7 -3.13618 0.00000 -0.00200 0.00000 -0.00214 -3.13832 D8 0.00142 -0.00004 -0.00282 0.00000 -0.00267 -0.00125 D9 0.00292 0.00001 -0.00464 0.00000 -0.00409 -0.00117 D10 3.12011 0.00016 0.01268 0.00000 0.01356 3.13367 D11 -3.13509 -0.00014 -0.00796 0.00000 -0.00783 3.14026 D12 -0.01790 0.00001 0.00936 0.00000 0.00982 -0.00808 D13 -3.13561 -0.00036 -0.01026 0.00000 -0.00967 3.13791 D14 0.00999 -0.00032 -0.00944 0.00000 -0.00914 0.00085 D15 -0.00124 -0.00008 -0.00660 0.00000 -0.00643 -0.00767 D16 -3.13882 -0.00004 -0.00577 0.00000 -0.00591 3.13845 D17 0.00137 0.00016 0.01083 0.00000 0.01116 0.01254 D18 3.12768 -0.00075 0.03297 0.00000 0.03441 -3.12109 D19 3.13574 0.00044 0.01450 0.00000 0.01440 -3.13305 D20 -0.02114 -0.00047 0.03664 0.00000 0.03765 0.01651 D21 -0.00219 -0.00013 -0.00519 0.00000 -0.00586 -0.00804 D22 -3.12769 0.00082 -0.02841 0.00000 -0.03047 3.12503 D23 -3.11866 -0.00015 -0.02289 0.00000 -0.02405 3.14048 D24 0.03902 0.00080 -0.04612 0.00000 -0.04866 -0.00964 D25 -1.46245 -0.00010 -0.16315 0.00000 -0.16334 -1.62579 D26 0.57791 -0.00027 -0.14607 0.00000 -0.14708 0.43083 D27 2.73752 0.00076 -0.16263 0.00000 -0.16612 2.57141 D28 1.65405 -0.00003 -0.14544 0.00000 -0.14516 1.50890 D29 -2.58877 -0.00020 -0.12836 0.00000 -0.12890 -2.71767 D30 -0.42916 0.00084 -0.14492 0.00000 -0.14793 -0.57709 D31 0.81759 -0.00028 0.34055 0.00000 0.33632 1.15391 D32 -1.31746 -0.00073 0.34349 0.00000 0.34664 -0.97082 D33 2.82903 0.00071 0.36504 0.00000 0.36342 -3.09073 D34 -2.33967 -0.00125 0.36335 0.00000 0.36030 -1.97937 D35 1.80847 -0.00169 0.36629 0.00000 0.37062 2.17909 D36 -0.32823 -0.00025 0.38784 0.00000 0.38740 0.05917 D37 0.91790 -0.00278 0.03983 0.00000 0.04498 0.96288 D38 -1.06630 0.00043 0.01694 0.00000 0.01815 -1.04815 D39 -1.18199 -0.00190 0.03297 0.00000 0.03501 -1.14698 D40 3.11700 0.00131 0.01008 0.00000 0.00819 3.12518 D41 3.09892 -0.00257 0.02757 0.00000 0.03018 3.12910 D42 1.11472 0.00064 0.00468 0.00000 0.00336 1.11808 D43 1.10766 -0.00574 -0.51948 0.00000 -0.51474 0.59293 D44 -3.04525 -0.00500 -0.52321 0.00000 -0.51914 2.71880 D45 -1.02505 -0.00394 -0.53555 0.00000 -0.53770 -1.56274 D46 -1.32227 0.00473 0.30494 0.00000 0.29571 -1.02656 D47 0.58763 0.00560 0.33304 0.00000 0.33162 0.91925 Item Value Threshold Converged? Maximum Force 0.014008 0.000450 NO RMS Force 0.002968 0.000300 NO Maximum Displacement 0.712572 0.001800 NO RMS Displacement 0.158834 0.001200 NO Predicted change in Energy=-3.825570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859840 -1.040714 0.139449 2 6 0 -1.609102 -1.394353 0.643839 3 6 0 -1.981143 1.113211 -0.521288 4 6 0 -3.047149 0.218393 -0.446865 5 1 0 -3.689666 -1.743319 0.196470 6 1 0 -1.466294 -2.375660 1.093274 7 1 0 -2.130409 2.089885 -0.981137 8 1 0 -4.021162 0.494394 -0.846462 9 6 0 -0.528239 -0.494817 0.577636 10 6 0 -0.718502 0.769886 -0.005190 11 6 0 0.792717 -0.906041 1.137645 12 6 0 0.361827 1.807742 -0.106089 13 1 0 0.883830 -0.569283 2.188994 14 1 0 0.909685 -2.005504 1.156495 15 1 0 0.136720 2.695904 0.523563 16 1 0 0.493653 2.131472 -1.160389 17 16 0 2.170132 -0.164751 0.188896 18 8 0 1.648444 1.414915 0.364320 19 8 0 2.057548 -0.630752 -1.192106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394208 0.000000 3 C 2.418279 2.789949 0.000000 4 C 1.401498 2.420447 1.393774 0.000000 5 H 1.088814 2.156539 3.404995 2.162180 0.000000 6 H 2.152635 1.088737 3.878672 3.405913 2.479414 7 H 3.404179 3.879720 1.089787 2.151358 4.302499 8 H 2.162694 3.406816 2.156466 1.088373 2.490975 9 C 2.434414 1.407769 2.429880 2.811258 3.420331 10 C 2.807939 2.428650 1.406588 2.433478 3.896753 11 C 3.788893 2.500206 3.811002 4.303439 4.656029 12 C 4.307334 3.834106 2.478764 3.776674 5.395940 13 H 4.293944 3.046795 4.287713 4.797997 5.124976 14 H 4.021757 2.642085 4.571458 4.813836 4.705786 15 H 4.805125 4.448884 2.842881 4.149314 5.869831 16 H 4.795650 4.484224 2.751350 4.087330 5.861334 17 S 5.105916 4.000188 4.401208 5.269820 6.068704 18 O 5.138609 4.310653 3.748230 4.913072 6.204678 19 O 5.110951 4.171104 4.449992 5.228227 6.016346 6 7 8 9 10 6 H 0.000000 7 H 4.968433 0.000000 8 H 4.304316 2.477635 0.000000 9 C 2.164116 3.417222 3.899628 0.000000 10 C 3.414715 2.165260 3.419238 1.405475 0.000000 11 C 2.695344 4.691426 5.391783 1.492528 2.529543 12 C 4.720312 2.656417 4.635042 2.561537 1.501478 13 H 3.160172 5.119233 5.865522 2.143819 3.029074 14 H 2.405471 5.530268 5.880016 2.164459 3.421009 15 H 5.349297 2.787697 4.900162 3.259723 2.172678 16 H 5.406906 2.630507 4.812705 3.310950 2.158175 17 S 4.350817 4.994698 6.311779 2.746137 3.042273 18 O 4.959982 4.067625 5.870075 2.903538 2.480934 19 O 4.548091 4.998536 6.191618 3.136361 3.328214 11 12 13 14 15 11 C 0.000000 12 C 3.016149 0.000000 13 H 1.107720 3.345167 0.000000 14 H 1.105828 4.054024 1.769027 0.000000 15 H 3.712336 1.111741 3.740759 4.806383 0.000000 16 H 3.820587 1.110733 4.320264 4.759791 1.811541 17 S 1.829455 2.692157 2.412179 2.431737 3.525636 18 O 2.591744 1.425125 2.801983 3.587837 1.987864 19 O 2.665206 3.162460 3.579557 2.953551 4.207106 16 17 18 19 16 H 0.000000 17 S 3.147028 0.000000 18 O 2.042482 1.672804 0.000000 19 O 3.174374 1.461848 2.602802 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 2.910414 -0.871324 0.138565 2 6 0 1.681501 -1.436748 -0.198903 3 6 0 1.881716 1.316161 0.207573 4 6 0 3.011466 0.511367 0.343872 5 1 0 3.790339 -1.503339 0.247222 6 1 0 1.606042 -2.512048 -0.351819 7 1 0 1.964153 2.390386 0.371524 8 1 0 3.968559 0.954175 0.613038 9 6 0 0.536431 -0.630754 -0.343830 10 6 0 0.639939 0.756521 -0.143541 11 6 0 -0.759083 -1.271698 -0.715954 12 6 0 -0.514544 1.704713 -0.293659 13 1 0 -0.894515 -1.250083 -1.815151 14 1 0 -0.792024 -2.337711 -0.423743 15 1 0 -0.369293 2.394075 -1.153688 16 1 0 -0.651775 2.301108 0.633276 17 16 0 -2.171857 -0.390188 0.041617 18 8 0 -1.775622 1.108839 -0.586230 19 8 0 -1.999229 -0.441711 1.492321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0760369 0.7572162 0.6364964 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 343.9005838532 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027597 0.004435 -0.000685 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 -0.034218 -0.005759 0.001003 Ang= -3.98 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) = -0.776505484542E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 0.000531003 0.000885673 -0.000443268 2 6 0.000024052 0.000319570 -0.000127129 3 6 0.000024678 -0.000355847 0.000569909 4 6 0.000334323 -0.001156542 0.000252581 5 1 0.000068353 0.000080124 0.000028621 6 1 -0.000031429 0.000015613 -0.000135772 7 1 0.000105294 -0.000120299 -0.000074173 8 1 0.000077201 -0.000059369 0.000081215 9 6 0.001826037 -0.001044139 0.000615766 10 6 -0.001924537 -0.000573521 0.002073087 11 6 -0.002008457 -0.000659391 -0.001300841 12 6 -0.000704843 0.001539682 -0.002174238 13 1 0.000069566 0.000291173 0.000070264 14 1 -0.000371534 0.000264197 -0.000349294 15 1 -0.000286078 -0.000198438 0.000246113 16 1 0.000354759 0.000423947 -0.000735114 17 16 -0.000531644 -0.004156026 0.001276813 18 8 0.002231577 0.003894462 0.000234946 19 8 0.000211680 0.000609132 -0.000109487 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156026 RMS 0.001120643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003604931 RMS 0.000724083 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 0.01596 0.01620 0.01721 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07568 0.09837 0.10702 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21730 0.22001 0.22684 0.23068 Eigenvalues --- 0.24278 0.24713 0.32492 0.32541 0.32889 Eigenvalues --- 0.33161 0.33230 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38367 0.39554 0.41448 Eigenvalues --- 0.43922 0.45746 0.46105 0.46438 0.50139 Eigenvalues --- 0.91977 RFO step: Lambda=-1.86244489D-04 EMin= 2.77087979D-04 Quartic linear search produced a step of -0.10422. Iteration 1 RMS(Cart)= 0.01811333 RMS(Int)= 0.00053812 Iteration 2 RMS(Cart)= 0.00027871 RMS(Int)= 0.00049432 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00205 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R5 2.66030 -0.00066 -0.00047 -0.00040 -0.00081 2.65949 R6 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R7 2.05940 -0.00009 -0.00001 -0.00014 -0.00016 2.05924 R8 2.65807 -0.00048 -0.00049 -0.00049 -0.00087 2.65720 R9 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R10 2.65596 0.00041 0.00038 -0.00254 -0.00207 2.65390 R11 2.82047 -0.00284 -0.00133 -0.00425 -0.00601 2.81446 R12 2.83738 0.00249 0.00001 0.00322 0.00357 2.84095 R13 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R14 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08908 R15 3.45717 -0.00032 0.00057 -0.00261 -0.00237 3.45480 R16 2.10089 0.00004 -0.00012 0.00026 0.00014 2.10103 R17 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R18 2.69310 0.00235 0.00120 0.00110 0.00274 2.69584 R19 3.16114 0.00360 -0.00041 0.00730 0.00703 3.16817 R20 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08896 A5 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10615 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08808 A7 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A8 2.10629 0.00020 -0.00017 0.00083 0.00095 2.10724 A9 2.09039 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A10 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A11 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A12 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A13 2.08351 0.00015 0.00039 0.00000 0.00042 2.08394 A14 2.07811 -0.00100 0.00182 -0.00553 -0.00437 2.07374 A15 2.12155 0.00085 -0.00221 0.00549 0.00391 2.12546 A16 2.08668 -0.00068 -0.00014 -0.00070 -0.00120 2.08549 A17 2.04037 -0.00012 0.00200 -0.00347 -0.00262 2.03775 A18 2.15610 0.00081 -0.00189 0.00431 0.00380 2.15990 A19 1.92320 0.00011 0.00137 -0.00281 -0.00138 1.92182 A20 1.95406 -0.00040 0.00060 -0.00325 -0.00283 1.95122 A21 1.93921 0.00004 -0.00254 0.00629 0.00402 1.94324 A22 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A23 1.88293 -0.00024 0.00028 -0.00243 -0.00214 1.88079 A24 1.90929 0.00027 0.00004 0.00034 0.00023 1.90952 A25 1.94815 -0.00011 -0.00205 0.00198 -0.00076 1.94739 A26 1.92905 0.00050 0.00241 -0.00052 0.00142 1.93047 A27 2.02291 -0.00096 0.00140 -0.00824 -0.00433 2.01858 A28 1.90581 0.00003 0.00018 0.00153 0.00186 1.90766 A29 1.78858 0.00003 0.00203 -0.00394 -0.00272 1.78586 A30 1.86137 0.00054 -0.00415 0.00966 0.00472 1.86609 A31 1.66438 0.00129 0.00383 -0.00108 0.00412 1.66850 A32 1.87839 0.00017 -0.00002 0.00121 0.00126 1.87965 A33 1.95635 -0.00078 0.00023 -0.00444 -0.00437 1.95198 A34 2.10277 -0.00162 0.00551 -0.01726 -0.00900 2.09377 D1 -3.13536 0.00015 0.00114 -0.00272 -0.00156 -3.13691 D2 0.00608 0.00001 0.00087 -0.00339 -0.00253 0.00355 D3 0.00129 0.00010 0.00103 -0.00139 -0.00034 0.00095 D4 -3.14046 -0.00003 0.00076 -0.00206 -0.00131 3.14141 D5 -0.00167 -0.00003 -0.00029 0.00156 0.00125 -0.00042 D6 3.13540 -0.00005 -0.00040 0.00130 0.00091 3.13631 D7 -3.13832 0.00001 -0.00018 0.00022 0.00004 -3.13828 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 -0.00117 0.00003 -0.00050 0.00108 0.00060 -0.00057 D10 3.13367 0.00030 0.00113 -0.00401 -0.00283 3.13083 D11 3.14026 -0.00010 -0.00078 0.00041 -0.00037 3.13989 D12 -0.00808 0.00016 0.00085 -0.00468 -0.00380 -0.01189 D13 3.13791 -0.00018 -0.00105 -0.00344 -0.00446 3.13345 D14 0.00085 -0.00015 -0.00094 -0.00319 -0.00411 -0.00326 D15 -0.00767 0.00000 -0.00065 0.00259 0.00195 -0.00572 D16 3.13845 0.00003 -0.00054 0.00284 0.00230 3.14075 D17 0.01254 0.00003 0.00101 -0.00489 -0.00387 0.00867 D18 -3.12109 -0.00047 0.00303 -0.02437 -0.02124 3.14086 D19 -3.13305 0.00021 0.00141 0.00116 0.00255 -3.13050 D20 0.01651 -0.00029 0.00343 -0.01832 -0.01482 0.00169 D21 -0.00804 -0.00005 -0.00043 0.00303 0.00257 -0.00547 D22 3.12503 0.00048 -0.00252 0.02383 0.02120 -3.13696 D23 3.14048 -0.00032 -0.00209 0.00829 0.00615 -3.13656 D24 -0.00964 0.00022 -0.00418 0.02910 0.02477 0.01513 D25 -1.62579 -0.00013 -0.01570 0.02731 0.01162 -1.61417 D26 0.43083 -0.00003 -0.01397 0.02547 0.01144 0.44227 D27 2.57141 0.00007 -0.01531 0.02815 0.01263 2.58403 D28 1.50890 0.00014 -0.01404 0.02209 0.00809 1.51698 D29 -2.71767 0.00024 -0.01231 0.02024 0.00791 -2.70976 D30 -0.57709 0.00034 -0.01365 0.02292 0.00909 -0.56800 D31 1.15391 0.00016 0.03325 -0.06112 -0.02817 1.12574 D32 -0.97082 -0.00014 0.03277 -0.06407 -0.03101 -1.00183 D33 -3.09073 -0.00055 0.03534 -0.07047 -0.03524 -3.12598 D34 -1.97937 -0.00035 0.03533 -0.08142 -0.04633 -2.02569 D35 2.17909 -0.00066 0.03484 -0.08437 -0.04917 2.12992 D36 0.05917 -0.00106 0.03741 -0.09077 -0.05340 0.00577 D37 0.96288 -0.00001 0.00330 -0.01755 -0.01382 0.94906 D38 -1.04815 0.00028 0.00150 -0.01264 -0.01105 -1.05920 D39 -1.14698 -0.00002 0.00296 -0.01634 -0.01318 -1.16016 D40 3.12518 0.00027 0.00117 -0.01143 -0.01041 3.11477 D41 3.12910 -0.00030 0.00238 -0.01713 -0.01450 3.11460 D42 1.11808 -0.00001 0.00059 -0.01222 -0.01173 1.10634 D43 0.59293 -0.00018 -0.05054 0.09269 0.04255 0.63548 D44 2.71880 -0.00084 -0.05083 0.08775 0.03728 2.75608 D45 -1.56274 -0.00060 -0.05138 0.09144 0.03997 -1.52277 D46 -1.02656 0.00044 0.03034 -0.04121 -0.01160 -1.03816 D47 0.91925 0.00103 0.03224 -0.04154 -0.00941 0.90984 Item Value Threshold Converged? Maximum Force 0.003605 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085555 0.001800 NO RMS Displacement 0.018095 0.001200 NO Predicted change in Energy=-9.257447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859454 -1.041031 0.139992 2 6 0 -1.607882 -1.395397 0.639480 3 6 0 -1.985267 1.117649 -0.506008 4 6 0 -3.049780 0.221237 -0.435870 5 1 0 -3.687998 -1.745242 0.193781 6 1 0 -1.462932 -2.379287 1.082435 7 1 0 -2.135755 2.095949 -0.961791 8 1 0 -4.025037 0.498613 -0.831169 9 6 0 -0.528299 -0.494793 0.576102 10 6 0 -0.720324 0.772329 0.001804 11 6 0 0.787839 -0.911362 1.135036 12 6 0 0.363824 1.806504 -0.121543 13 1 0 0.872119 -0.589260 2.191908 14 1 0 0.903468 -2.010792 1.137162 15 1 0 0.133520 2.713861 0.478289 16 1 0 0.509165 2.096193 -1.185168 17 16 0 2.172383 -0.156704 0.209918 18 8 0 1.642272 1.424348 0.383083 19 8 0 2.081185 -0.612210 -1.176387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.416902 2.787465 0.000000 4 C 1.400415 2.418460 1.393435 0.000000 5 H 1.088712 2.155904 3.403696 2.161209 0.000000 6 H 2.151604 1.088696 3.876151 3.403830 2.478434 7 H 3.402691 3.877140 1.089704 2.150948 4.301111 8 H 2.161537 3.404808 2.156292 1.088267 2.489780 9 C 2.433691 1.407340 2.427692 2.809743 3.419575 10 C 2.807711 2.427637 1.406129 2.433439 3.896422 11 C 3.782813 2.493862 3.807890 4.298587 4.649133 12 C 4.308872 3.836529 2.478016 3.776846 5.397369 13 H 4.282416 3.034847 4.284500 4.789929 5.111113 14 H 4.011778 2.633112 4.564202 4.804639 4.694896 15 H 4.813683 4.465922 2.829486 4.145149 5.879502 16 H 4.790179 4.472408 2.764236 4.091821 5.854426 17 S 5.109433 4.001161 4.407105 5.275497 6.071884 18 O 5.138358 4.310476 3.747477 4.912587 6.204347 19 O 5.130950 4.185687 4.469659 5.250695 6.036936 6 7 8 9 10 6 H 0.000000 7 H 4.965811 0.000000 8 H 4.302159 2.477484 0.000000 9 C 2.163615 3.414817 3.898005 0.000000 10 C 3.413489 2.164239 3.419048 1.404382 0.000000 11 C 2.687665 4.689137 5.386814 1.489347 2.528554 12 C 4.723076 2.652865 4.634247 2.564870 1.503367 13 H 3.144454 5.118933 5.857013 2.140309 3.030900 14 H 2.395544 5.523387 5.870400 2.159398 3.416358 15 H 5.371574 2.757763 4.890358 3.277656 2.173852 16 H 5.390836 2.654336 4.820432 3.300244 2.161750 17 S 4.349330 5.000740 6.318331 2.746284 3.045352 18 O 4.959741 4.066107 5.869394 2.903745 2.480396 19 O 4.559123 5.016250 6.216032 3.145538 3.339691 11 12 13 14 15 11 C 0.000000 12 C 3.024165 0.000000 13 H 1.108075 3.368991 0.000000 14 H 1.105496 4.055528 1.770374 0.000000 15 H 3.741883 1.111816 3.793761 4.832109 0.000000 16 H 3.808726 1.111909 4.329900 4.734556 1.813756 17 S 1.828199 2.689784 2.409580 2.430550 3.531165 18 O 2.598275 1.426576 2.814179 3.593697 1.987018 19 O 2.665504 3.148365 3.578796 2.948824 4.194532 16 17 18 19 16 H 0.000000 17 S 3.128594 0.000000 18 O 2.048101 1.676523 0.000000 19 O 3.131576 1.462068 2.602338 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 2.912538 -0.871035 0.141842 2 6 0 1.682863 -1.436974 -0.188473 3 6 0 1.886125 1.316434 0.195437 4 6 0 3.015412 0.512157 0.335124 5 1 0 3.792017 -1.503032 0.253147 6 1 0 1.606181 -2.513226 -0.333596 7 1 0 1.969008 2.391320 0.354206 8 1 0 3.973626 0.956052 0.598006 9 6 0 0.538100 -0.631623 -0.335209 10 6 0 0.642261 0.755894 -0.144849 11 6 0 -0.752251 -1.278260 -0.702645 12 6 0 -0.516261 1.705634 -0.271068 13 1 0 -0.881529 -1.272527 -1.803139 14 1 0 -0.782283 -2.339299 -0.393752 15 1 0 -0.368578 2.421688 -1.108679 16 1 0 -0.663189 2.271588 0.674685 17 16 0 -2.173140 -0.391695 0.030423 18 8 0 -1.770669 1.109793 -0.597493 19 8 0 -2.020297 -0.432145 1.483918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0820496 0.7561259 0.6347289 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 343.8686163714 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000938 0.000908 0.000079 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) = -0.777920552509E-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 -0.000114813 0.000213189 -0.000174131 2 6 -0.000182736 -0.000351358 0.000161206 3 6 -0.000105148 0.000103480 -0.000060002 4 6 -0.000174482 -0.000361662 -0.000014267 5 1 -0.000014366 -0.000036336 0.000006114 6 1 -0.000023806 -0.000089320 -0.000085943 7 1 -0.000023947 0.000042305 0.000024660 8 1 -0.000014146 0.000038987 0.000031947 9 6 0.000732324 -0.000682681 0.000559446 10 6 -0.000920946 0.000627657 0.000426872 11 6 -0.000163530 -0.000509730 -0.000618980 12 6 -0.000374662 0.000754200 -0.001043259 13 1 0.000137457 0.000131113 0.000222487 14 1 0.000032356 -0.000104830 -0.000172829 15 1 -0.000242548 -0.000153933 0.000000162 16 1 0.000219659 -0.000018119 0.000058664 17 16 0.000028726 -0.003188095 0.001151269 18 8 0.001140423 0.002959357 -0.000399492 19 8 0.000064185 0.000625775 -0.000073924 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188095 RMS 0.000701628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628104 RMS 0.000418938 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= -1.42D-04 DEPred=-9.26D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6059D-01 4.1669D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01157 0.01615 0.01727 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04462 0.05921 0.06309 0.06743 Eigenvalues --- 0.07102 0.09929 0.10724 0.12135 0.12338 Eigenvalues --- 0.14935 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19912 0.21149 0.22000 0.22702 0.22964 Eigenvalues --- 0.24433 0.24701 0.31932 0.32501 0.32653 Eigenvalues --- 0.33169 0.33298 0.33804 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37178 0.39712 0.41562 Eigenvalues --- 0.42612 0.44729 0.45814 0.46174 0.54856 Eigenvalues --- 0.91976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56163688D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97999 -0.97999 Iteration 1 RMS(Cart)= 0.03897246 RMS(Int)= 0.00099643 Iteration 2 RMS(Cart)= 0.00119566 RMS(Int)= 0.00031474 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00031474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00018 -0.00154 0.00172 0.00025 2.63334 R2 2.64640 -0.00011 -0.00201 0.00145 -0.00042 2.64598 R3 2.05737 0.00003 -0.00019 0.00037 0.00018 2.05755 R4 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R5 2.65949 0.00048 -0.00079 0.00321 0.00236 2.66185 R6 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R7 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R8 2.65720 0.00029 -0.00085 0.00162 0.00070 2.65790 R9 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R10 2.65390 0.00133 -0.00202 0.00237 0.00007 2.65397 R11 2.81446 -0.00014 -0.00589 0.00401 -0.00171 2.81275 R12 2.84095 0.00128 0.00350 0.00077 0.00395 2.84490 R13 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R14 2.08908 0.00011 -0.00062 0.00146 0.00085 2.08993 R15 3.45480 -0.00019 -0.00233 -0.00302 -0.00507 3.44973 R16 2.10103 -0.00008 0.00014 0.00011 0.00025 2.10128 R17 2.10120 -0.00003 0.00218 -0.00116 0.00102 2.10222 R18 2.69584 0.00131 0.00269 0.00094 0.00345 2.69929 R19 3.16817 0.00263 0.00689 0.00769 0.01467 3.18284 R20 2.76291 -0.00013 0.00041 0.00008 0.00048 2.76339 A1 2.09291 0.00015 -0.00046 0.00013 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00029 0.00001 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.08896 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A5 2.10615 0.00002 0.00053 0.00059 0.00096 2.10712 A6 2.08808 0.00005 -0.00013 0.00021 0.00015 2.08823 A7 2.08644 -0.00006 -0.00006 -0.00045 -0.00042 2.08602 A8 2.10724 0.00010 0.00093 0.00040 0.00113 2.10836 A9 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A10 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A11 2.09543 -0.00005 -0.00015 0.00061 0.00046 2.09589 A12 2.09713 -0.00009 0.00035 -0.00040 -0.00006 2.09708 A13 2.08394 -0.00015 0.00042 -0.00154 -0.00106 2.08288 A14 2.07374 -0.00019 -0.00428 -0.00152 -0.00518 2.06856 A15 2.12546 0.00034 0.00384 0.00304 0.00618 2.13164 A16 2.08549 -0.00025 -0.00117 0.00065 -0.00032 2.08517 A17 2.03775 0.00005 -0.00256 -0.00208 -0.00387 2.03388 A18 2.15990 0.00020 0.00373 0.00139 0.00378 2.16368 A19 1.92182 0.00011 -0.00135 -0.00059 -0.00180 1.92002 A20 1.95122 -0.00003 -0.00278 0.00019 -0.00249 1.94873 A21 1.94324 0.00000 0.00394 0.00710 0.01065 1.95388 A22 1.85386 0.00007 0.00196 -0.00009 0.00182 1.85568 A23 1.88079 -0.00022 -0.00210 -0.00347 -0.00560 1.87519 A24 1.90952 0.00007 0.00023 -0.00367 -0.00318 1.90634 A25 1.94739 -0.00012 -0.00075 -0.00001 -0.00027 1.94712 A26 1.93047 0.00011 0.00139 -0.00253 -0.00090 1.92957 A27 2.01858 -0.00015 -0.00425 -0.00065 -0.00650 2.01208 A28 1.90766 0.00006 0.00182 0.00150 0.00322 1.91089 A29 1.78586 -0.00002 -0.00266 0.00127 -0.00098 1.78488 A30 1.86609 0.00013 0.00463 0.00086 0.00606 1.87215 A31 1.66850 0.00082 0.00404 0.00511 0.00844 1.67694 A32 1.87965 0.00018 0.00123 0.00095 0.00218 1.88183 A33 1.95198 -0.00077 -0.00429 -0.01034 -0.01443 1.93755 A34 2.09377 -0.00079 -0.00882 -0.00654 -0.01642 2.07735 D1 -3.13691 0.00010 -0.00153 0.00073 -0.00078 -3.13769 D2 0.00355 0.00003 -0.00248 -0.00170 -0.00416 -0.00061 D3 0.00095 0.00007 -0.00034 0.00203 0.00170 0.00265 D4 3.14141 0.00000 -0.00129 -0.00040 -0.00168 3.13973 D5 -0.00042 0.00001 0.00122 0.00376 0.00498 0.00457 D6 3.13631 -0.00001 0.00089 0.00354 0.00442 3.14073 D7 -3.13828 0.00004 0.00004 0.00246 0.00250 -3.13578 D8 -0.00156 0.00003 -0.00030 0.00224 0.00195 0.00039 D9 -0.00057 -0.00003 0.00059 -0.00300 -0.00244 -0.00302 D10 3.13083 0.00016 -0.00278 -0.00461 -0.00732 3.12351 D11 3.13989 -0.00010 -0.00036 -0.00544 -0.00583 3.13406 D12 -0.01189 0.00009 -0.00373 -0.00704 -0.01071 -0.02260 D13 3.13345 -0.00005 -0.00437 0.00016 -0.00422 3.12923 D14 -0.00326 -0.00003 -0.00403 0.00037 -0.00367 -0.00693 D15 -0.00572 -0.00005 0.00191 -0.00110 0.00080 -0.00491 D16 3.14075 -0.00003 0.00225 -0.00089 0.00136 -3.14107 D17 0.00867 0.00005 -0.00379 -0.00360 -0.00740 0.00127 D18 3.14086 -0.00019 -0.02081 -0.00822 -0.02904 3.11182 D19 -3.13050 0.00004 0.00250 -0.00486 -0.00236 -3.13286 D20 0.00169 -0.00020 -0.01452 -0.00948 -0.02401 -0.02232 D21 -0.00547 -0.00001 0.00252 0.00561 0.00815 0.00268 D22 -3.13696 0.00025 0.02077 0.01058 0.03154 -3.10542 D23 -3.13656 -0.00020 0.00602 0.00729 0.01328 -3.12328 D24 0.01513 0.00006 0.02427 0.01227 0.03667 0.05180 D25 -1.61417 -0.00008 0.01139 0.02239 0.03379 -1.58038 D26 0.44227 0.00006 0.01121 0.02203 0.03334 0.47561 D27 2.58403 0.00012 0.01237 0.02257 0.03515 2.61918 D28 1.51698 0.00012 0.00793 0.02072 0.02872 1.54570 D29 -2.70976 0.00026 0.00775 0.02035 0.02826 -2.68149 D30 -0.56800 0.00032 0.00891 0.02089 0.03008 -0.53792 D31 1.12574 -0.00010 -0.02761 -0.04150 -0.06895 1.05679 D32 -1.00183 -0.00017 -0.03039 -0.04165 -0.07225 -1.07408 D33 -3.12598 -0.00032 -0.03454 -0.04030 -0.07481 3.08240 D34 -2.02569 -0.00035 -0.04540 -0.04634 -0.09170 -2.11739 D35 2.12992 -0.00042 -0.04818 -0.04648 -0.09500 2.03492 D36 0.00577 -0.00057 -0.05233 -0.04513 -0.09755 -0.09178 D37 0.94906 -0.00023 -0.01354 -0.02212 -0.03572 0.91334 D38 -1.05920 0.00023 -0.01083 -0.01322 -0.02404 -1.08324 D39 -1.16016 -0.00023 -0.01291 -0.02346 -0.03630 -1.19646 D40 3.11477 0.00024 -0.01020 -0.01456 -0.02463 3.09014 D41 3.11460 -0.00023 -0.01421 -0.01959 -0.03381 3.08079 D42 1.10634 0.00023 -0.01150 -0.01069 -0.02214 1.08420 D43 0.63548 -0.00026 0.04170 0.03760 0.07885 0.71433 D44 2.75608 -0.00051 0.03654 0.03812 0.07429 2.83037 D45 -1.52277 -0.00041 0.03917 0.04067 0.07978 -1.44299 D46 -1.03816 0.00032 -0.01137 -0.00652 -0.01747 -1.05563 D47 0.90984 0.00071 -0.00922 -0.00581 -0.01499 0.89485 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.181554 0.001800 NO RMS Displacement 0.038886 0.001200 NO Predicted change in Energy=-1.000294D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864483 -1.039279 0.144063 2 6 0 -1.609654 -1.398352 0.632253 3 6 0 -1.994121 1.126246 -0.482985 4 6 0 -3.059235 0.230052 -0.413976 5 1 0 -3.692391 -1.744594 0.195086 6 1 0 -1.462285 -2.387959 1.061986 7 1 0 -2.147197 2.108954 -0.928647 8 1 0 -4.037765 0.513378 -0.796894 9 6 0 -0.528686 -0.497308 0.570994 10 6 0 -0.723687 0.774085 0.007137 11 6 0 0.784141 -0.923424 1.128101 12 6 0 0.366559 1.799996 -0.151839 13 1 0 0.853625 -0.636988 2.197696 14 1 0 0.905524 -2.022096 1.092035 15 1 0 0.120617 2.743781 0.382215 16 1 0 0.543780 2.018058 -1.228214 17 16 0 2.182524 -0.135299 0.258676 18 8 0 1.625818 1.445919 0.421943 19 8 0 2.139962 -0.564561 -1.138576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393506 0.000000 3 C 2.416654 2.786604 0.000000 4 C 1.400192 2.418177 1.393698 0.000000 5 H 1.088809 2.156106 3.403766 2.161266 0.000000 6 H 2.151204 1.088904 3.875490 3.403336 2.477661 7 H 3.402437 3.876410 1.089845 2.151040 4.301190 8 H 2.161651 3.404834 2.156531 1.088311 2.490330 9 C 2.435559 1.408589 2.427817 2.811208 3.421412 10 C 2.808922 2.428001 1.406499 2.434767 3.897727 11 C 3.780768 2.490316 3.809919 4.298843 4.645877 12 C 4.311458 3.840527 2.477177 3.777500 5.399959 13 H 4.266564 3.016293 4.290069 4.783624 5.089548 14 H 4.009679 2.631838 4.560776 4.802036 4.692797 15 H 4.824840 4.495956 2.799483 4.130885 5.892330 16 H 4.779823 4.446400 2.791350 4.103860 5.841958 17 S 5.128606 4.014409 4.425598 5.297356 6.091675 18 O 5.139672 4.313048 3.745003 4.911906 6.205980 19 O 5.187965 4.229735 4.514340 5.309247 6.098153 6 7 8 9 10 6 H 0.000000 7 H 4.965275 0.000000 8 H 4.301894 2.477392 0.000000 9 C 2.165004 3.414835 3.899517 0.000000 10 C 3.414199 2.164243 3.420168 1.404421 0.000000 11 C 2.682474 4.692363 5.387094 1.488442 2.532122 12 C 4.728321 2.649123 4.633524 2.569350 1.505458 13 H 3.117560 5.130219 5.849496 2.139265 3.045913 14 H 2.396096 5.519767 5.867945 2.157179 3.413203 15 H 5.413172 2.695244 4.863860 3.310874 2.175600 16 H 5.355586 2.709125 4.841555 3.273285 2.163339 17 S 4.359406 5.019252 6.342476 2.753045 3.055538 18 O 4.964339 4.061939 5.867825 2.905209 2.478629 19 O 4.598200 5.056825 6.280367 3.169990 3.362308 11 12 13 14 15 11 C 0.000000 12 C 3.038033 0.000000 13 H 1.109462 3.420005 0.000000 14 H 1.105945 4.055378 1.773049 0.000000 15 H 3.800658 1.111949 3.906772 4.881957 0.000000 16 H 3.776547 1.112448 4.345357 4.673035 1.816376 17 S 1.825518 2.685446 2.403635 2.425947 3.543420 18 O 2.611679 1.428402 2.843955 3.604855 1.987877 19 O 2.665494 3.116045 3.576397 2.936643 4.163614 16 17 18 19 16 H 0.000000 17 S 3.087600 0.000000 18 O 2.054548 1.684289 0.000000 19 O 3.037392 1.462324 2.596458 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 2.923393 -0.870023 0.146200 2 6 0 1.690518 -1.440544 -0.164258 3 6 0 1.897277 1.317800 0.173311 4 6 0 3.028730 0.516168 0.313287 5 1 0 3.803621 -1.500704 0.259974 6 1 0 1.612966 -2.519424 -0.289614 7 1 0 1.981429 2.395032 0.315628 8 1 0 3.989925 0.964871 0.556577 9 6 0 0.542704 -0.637599 -0.312326 10 6 0 0.648255 0.752240 -0.140259 11 6 0 -0.744175 -1.295937 -0.667281 12 6 0 -0.516565 1.701774 -0.229597 13 1 0 -0.860520 -1.332234 -1.770029 14 1 0 -0.776571 -2.344325 -0.316644 15 1 0 -0.358947 2.468743 -1.019119 16 1 0 -0.686214 2.204932 0.747946 17 16 0 -2.180988 -0.392568 0.005035 18 8 0 -1.756193 1.111293 -0.623281 19 8 0 -2.072644 -0.401179 1.463314 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0974484 0.7512978 0.6292382 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 343.6253033464 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003454 0.002095 0.000562 Ang= 0.47 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) = -0.779167124972E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114330 0.000134849 0.000215698 2 6 0.000061764 0.000122145 -0.000051837 3 6 -0.000129544 -0.000193997 -0.000224606 4 6 0.000085166 0.000062240 0.000047396 5 1 0.000047494 -0.000016049 -0.000038184 6 1 0.000004877 0.000101983 -0.000008269 7 1 -0.000062598 0.000014506 0.000139162 8 1 0.000019524 0.000022711 0.000035901 9 6 -0.000654766 -0.000554356 0.000403188 10 6 -0.000351361 0.000741301 -0.000938830 11 6 0.000649446 0.000031851 -0.000028987 12 6 0.000250380 -0.000370244 0.000544321 13 1 -0.000159106 -0.000192689 -0.000040916 14 1 0.000045809 -0.000161591 -0.000026093 15 1 0.000103616 -0.000270422 -0.000240632 16 1 0.000027911 -0.000129624 0.000511734 17 16 0.000123240 -0.000752466 0.000787216 18 8 -0.000171951 0.001097945 -0.000822377 19 8 -0.000004229 0.000311905 -0.000263885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097945 RMS 0.000360892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624242 RMS 0.000186783 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= -1.25D-04 DEPred=-1.00D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 4.3826D-01 8.3873D-01 Trust test= 1.25D+00 RLast= 2.80D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00680 0.01239 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02602 0.04426 0.05707 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12159 0.12312 Eigenvalues --- 0.14756 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19668 0.21352 0.22000 0.22727 0.23090 Eigenvalues --- 0.24526 0.24665 0.31743 0.32506 0.32751 Eigenvalues --- 0.33174 0.33445 0.34823 0.34883 0.34936 Eigenvalues --- 0.35006 0.35042 0.38008 0.41463 0.41537 Eigenvalues --- 0.42749 0.44538 0.45835 0.46285 0.55647 Eigenvalues --- 0.92016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.32637164D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35384 -0.39729 0.04344 Iteration 1 RMS(Cart)= 0.03259356 RMS(Int)= 0.00072808 Iteration 2 RMS(Cart)= 0.00085642 RMS(Int)= 0.00023487 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00023487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 -0.00014 0.00016 -0.00107 -0.00085 2.63250 R2 2.64598 0.00000 -0.00006 -0.00036 -0.00031 2.64567 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00017 2.05738 R4 2.05773 -0.00010 0.00014 -0.00036 -0.00022 2.05751 R5 2.66185 -0.00035 0.00087 -0.00155 -0.00072 2.66113 R6 2.63371 -0.00017 0.00020 -0.00095 -0.00070 2.63301 R7 2.05951 -0.00004 0.00010 -0.00014 -0.00004 2.05947 R8 2.65790 0.00002 0.00029 -0.00042 -0.00020 2.65770 R9 2.05661 -0.00002 0.00004 -0.00019 -0.00015 2.05646 R10 2.65397 0.00062 0.00012 -0.00072 -0.00078 2.65319 R11 2.81275 0.00060 -0.00034 0.00090 0.00068 2.81343 R12 2.84490 0.00000 0.00124 -0.00055 0.00049 2.84540 R13 2.09658 -0.00010 0.00090 0.00018 0.00108 2.09766 R14 2.08993 0.00017 0.00033 0.00080 0.00113 2.09106 R15 3.44973 0.00004 -0.00169 -0.00136 -0.00287 3.44685 R16 2.10128 -0.00037 0.00008 -0.00053 -0.00045 2.10083 R17 2.10222 -0.00052 0.00026 -0.00060 -0.00033 2.10189 R18 2.69929 -0.00040 0.00110 -0.00267 -0.00170 2.69759 R19 3.18284 0.00051 0.00489 0.00217 0.00711 3.18995 R20 2.76339 0.00016 0.00015 0.00061 0.00077 2.76416 A1 2.09262 0.00013 -0.00008 0.00022 0.00017 2.09279 A2 2.09598 -0.00009 -0.00001 -0.00027 -0.00030 2.09568 A3 2.09458 -0.00004 0.00010 0.00005 0.00013 2.09471 A4 2.08783 0.00003 -0.00038 0.00014 -0.00018 2.08765 A5 2.10712 0.00000 0.00032 0.00018 0.00038 2.10750 A6 2.08823 -0.00003 0.00006 -0.00032 -0.00020 2.08803 A7 2.08602 0.00001 -0.00015 0.00011 0.00004 2.08606 A8 2.10836 -0.00008 0.00036 -0.00043 -0.00023 2.10813 A9 2.08878 0.00007 -0.00022 0.00033 0.00020 2.08898 A10 2.09021 0.00004 -0.00013 -0.00016 -0.00028 2.08993 A11 2.09589 0.00000 0.00017 0.00014 0.00030 2.09619 A12 2.09708 -0.00004 -0.00004 0.00003 -0.00001 2.09706 A13 2.08288 -0.00006 -0.00039 -0.00029 -0.00064 2.08224 A14 2.06856 0.00008 -0.00164 -0.00180 -0.00297 2.06559 A15 2.13164 -0.00002 0.00202 0.00206 0.00355 2.13519 A16 2.08517 -0.00004 -0.00006 0.00048 0.00059 2.08576 A17 2.03388 0.00037 -0.00125 0.00051 -0.00010 2.03379 A18 2.16368 -0.00033 0.00117 -0.00095 -0.00067 2.16301 A19 1.92002 -0.00010 -0.00058 -0.00313 -0.00360 1.91641 A20 1.94873 0.00000 -0.00076 -0.00229 -0.00295 1.94578 A21 1.95388 0.00004 0.00359 0.00613 0.00935 1.96324 A22 1.85568 -0.00004 0.00056 -0.00067 -0.00017 1.85551 A23 1.87519 0.00004 -0.00189 0.00093 -0.00093 1.87426 A24 1.90634 0.00006 -0.00114 -0.00121 -0.00216 1.90418 A25 1.94712 -0.00002 -0.00006 0.00256 0.00285 1.94997 A26 1.92957 -0.00013 -0.00038 -0.00212 -0.00230 1.92727 A27 2.01208 0.00056 -0.00211 -0.00245 -0.00576 2.00632 A28 1.91089 0.00001 0.00106 -0.00022 0.00076 1.91165 A29 1.78488 -0.00024 -0.00023 -0.00095 -0.00084 1.78404 A30 1.87215 -0.00021 0.00194 0.00340 0.00574 1.87790 A31 1.67694 0.00016 0.00281 -0.00003 0.00222 1.67916 A32 1.88183 0.00014 0.00072 0.00071 0.00136 1.88319 A33 1.93755 -0.00041 -0.00492 -0.00591 -0.01068 1.92687 A34 2.07735 -0.00015 -0.00542 -0.00899 -0.01525 2.06210 D1 -3.13769 0.00001 -0.00021 -0.00048 -0.00068 -3.13837 D2 -0.00061 0.00007 -0.00136 0.00103 -0.00032 -0.00093 D3 0.00265 -0.00003 0.00062 -0.00124 -0.00062 0.00203 D4 3.13973 0.00003 -0.00054 0.00027 -0.00026 3.13947 D5 0.00457 0.00000 0.00171 -0.00021 0.00150 0.00607 D6 3.14073 0.00001 0.00153 0.00109 0.00260 -3.13985 D7 -3.13578 0.00004 0.00088 0.00054 0.00144 -3.13434 D8 0.00039 0.00005 0.00070 0.00184 0.00254 0.00293 D9 -0.00302 -0.00007 -0.00089 -0.00148 -0.00239 -0.00541 D10 3.12351 -0.00003 -0.00247 -0.00387 -0.00632 3.11719 D11 3.13406 -0.00001 -0.00205 0.00003 -0.00203 3.13203 D12 -0.02260 0.00003 -0.00363 -0.00236 -0.00596 -0.02856 D13 3.12923 0.00008 -0.00130 0.00271 0.00139 3.13062 D14 -0.00693 0.00007 -0.00112 0.00141 0.00029 -0.00664 D15 -0.00491 -0.00006 0.00020 -0.00014 0.00005 -0.00487 D16 -3.14107 -0.00007 0.00038 -0.00144 -0.00106 3.14105 D17 0.00127 0.00006 -0.00245 -0.00032 -0.00277 -0.00150 D18 3.11182 0.00011 -0.00935 0.00111 -0.00829 3.10353 D19 -3.13286 -0.00008 -0.00095 -0.00318 -0.00411 -3.13697 D20 -0.02232 -0.00003 -0.00785 -0.00174 -0.00963 -0.03195 D21 0.00268 0.00001 0.00277 0.00112 0.00390 0.00657 D22 -3.10542 -0.00006 0.01024 -0.00046 0.00984 -3.09559 D23 -3.12328 -0.00004 0.00443 0.00363 0.00805 -3.11524 D24 0.05180 -0.00010 0.01190 0.00206 0.01399 0.06579 D25 -1.58038 0.00018 0.01145 0.02988 0.04131 -1.53907 D26 0.47561 0.00006 0.01130 0.02563 0.03700 0.51261 D27 2.61918 0.00017 0.01189 0.02685 0.03886 2.65804 D28 1.54570 0.00022 0.00981 0.02740 0.03722 1.58292 D29 -2.68149 0.00011 0.00966 0.02314 0.03290 -2.64859 D30 -0.53792 0.00021 0.01025 0.02437 0.03476 -0.50316 D31 1.05679 -0.00018 -0.02317 -0.03909 -0.06214 0.99465 D32 -1.07408 -0.00009 -0.02422 -0.03908 -0.06346 -1.13754 D33 3.08240 -0.00013 -0.02494 -0.04013 -0.06505 3.01735 D34 -2.11739 -0.00012 -0.03043 -0.03755 -0.06791 -2.18530 D35 2.03492 -0.00003 -0.03148 -0.03755 -0.06923 1.96569 D36 -0.09178 -0.00007 -0.03220 -0.03859 -0.07082 -0.16260 D37 0.91334 -0.00022 -0.01204 -0.01676 -0.02885 0.88449 D38 -1.08324 0.00012 -0.00803 -0.01053 -0.01853 -1.10178 D39 -1.19646 -0.00014 -0.01227 -0.01722 -0.02947 -1.22593 D40 3.09014 0.00020 -0.00826 -0.01099 -0.01915 3.07098 D41 3.08079 -0.00014 -0.01133 -0.01631 -0.02770 3.05309 D42 1.08420 0.00020 -0.00732 -0.01008 -0.01738 1.06682 D43 0.71433 -0.00010 0.02605 0.04282 0.06860 0.78292 D44 2.83037 0.00001 0.02467 0.04399 0.06842 2.89880 D45 -1.44299 -0.00017 0.02649 0.04463 0.07112 -1.37187 D46 -1.05563 0.00024 -0.00568 -0.01553 -0.02079 -1.07642 D47 0.89485 0.00035 -0.00489 -0.01635 -0.02115 0.87370 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.143009 0.001800 NO RMS Displacement 0.032571 0.001200 NO Predicted change in Energy=-2.704862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.869694 -1.034937 0.153235 2 6 0 -1.612255 -1.398644 0.629860 3 6 0 -1.999349 1.129863 -0.473789 4 6 0 -3.066170 0.236809 -0.398249 5 1 0 -3.698536 -1.738712 0.208275 6 1 0 -1.464103 -2.389970 1.055042 7 1 0 -2.153878 2.115153 -0.913149 8 1 0 -4.047525 0.524828 -0.770049 9 6 0 -0.529626 -0.500561 0.563413 10 6 0 -0.725682 0.771826 0.003205 11 6 0 0.782868 -0.933263 1.117187 12 6 0 0.368940 1.790798 -0.171980 13 1 0 0.836104 -0.683237 2.197383 14 1 0 0.911354 -2.029966 1.045305 15 1 0 0.109279 2.760073 0.306538 16 1 0 0.578345 1.953699 -1.252148 17 16 0 2.190544 -0.112385 0.297693 18 8 0 1.604792 1.462187 0.462403 19 8 0 2.187642 -0.512952 -1.109119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393056 0.000000 3 C 2.415992 2.785898 0.000000 4 C 1.400027 2.417764 1.393327 0.000000 5 H 1.088719 2.155446 3.403112 2.161121 0.000000 6 H 2.150594 1.088787 3.874666 3.402740 2.476660 7 H 3.401858 3.875694 1.089823 2.150715 4.300679 8 H 2.161621 3.404413 2.156122 1.088231 2.490487 9 C 2.435102 1.408209 2.427788 2.811150 3.420692 10 C 2.807791 2.426860 1.406393 2.434193 3.896501 11 C 3.778988 2.488108 3.811617 4.298919 4.643043 12 C 4.310370 3.839351 2.477239 3.777044 5.398740 13 H 4.246783 2.993893 4.296776 4.776142 5.062957 14 H 4.010261 2.634343 4.556792 4.800293 4.694308 15 H 4.826995 4.512554 2.777194 4.116681 5.894759 16 H 4.774518 4.424804 2.815858 4.118173 5.835962 17 S 5.145676 4.028161 4.437744 5.314068 6.110172 18 O 5.133443 4.308339 3.738546 4.905116 6.199648 19 O 5.238573 4.271734 4.542398 5.354440 6.155088 6 7 8 9 10 6 H 0.000000 7 H 4.964444 0.000000 8 H 4.301287 2.476996 0.000000 9 C 2.164442 3.414732 3.899379 0.000000 10 C 3.413002 2.164250 3.419587 1.404009 0.000000 11 C 2.678570 4.694634 5.387057 1.488804 2.534562 12 C 4.726991 2.649368 4.633090 2.568764 1.505719 13 H 3.083639 5.142606 5.840796 2.137392 3.061176 14 H 2.402601 5.514816 5.866256 2.155857 3.408210 15 H 5.436794 2.650554 4.840907 3.332555 2.177681 16 H 5.325616 2.757904 4.865467 3.247654 2.161764 17 S 4.372347 5.030116 6.360788 2.760546 3.061523 18 O 4.960691 4.055381 5.860569 2.901435 2.473574 19 O 4.641339 5.078793 6.330029 3.190777 3.372740 11 12 13 14 15 11 C 0.000000 12 C 3.042005 0.000000 13 H 1.110032 3.457307 0.000000 14 H 1.106541 4.046508 1.773872 0.000000 15 H 3.840782 1.111709 3.994992 4.912593 0.000000 16 H 3.740338 1.112273 4.349614 4.610723 1.816525 17 S 1.823997 2.675993 2.401917 2.423297 3.547219 18 O 2.615814 1.427501 2.864242 3.607736 1.986294 19 O 2.665799 3.081099 3.576116 2.927761 4.127514 16 17 18 19 16 H 0.000000 17 S 3.044650 0.000000 18 O 2.057878 1.688050 0.000000 19 O 2.948671 1.462730 2.590477 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 2.933764 -0.865307 0.144419 2 6 0 1.699167 -1.441899 -0.145269 3 6 0 1.902783 1.319600 0.161157 4 6 0 3.037859 0.522701 0.295000 5 1 0 3.816554 -1.492853 0.254763 6 1 0 1.623127 -2.522119 -0.258396 7 1 0 1.986039 2.398659 0.289275 8 1 0 4.001036 0.976619 0.519711 9 6 0 0.547693 -0.643995 -0.288491 10 6 0 0.651538 0.747138 -0.129732 11 6 0 -0.737982 -1.312866 -0.629353 12 6 0 -0.519158 1.691196 -0.203304 13 1 0 -0.839315 -1.393299 -1.731819 14 1 0 -0.773009 -2.347195 -0.237728 15 1 0 -0.353223 2.494838 -0.953320 16 1 0 -0.713789 2.146531 0.792658 17 16 0 -2.187671 -0.392393 -0.014458 18 8 0 -1.739186 1.103621 -0.655017 19 8 0 -2.115648 -0.363909 1.446220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1158171 0.7474219 0.6256069 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 343.5689367814 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004558 0.001817 0.000187 Ang= 0.56 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) = -0.779520677676E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 -0.000283081 0.000007159 0.000076828 2 6 0.000025750 -0.000276110 0.000169368 3 6 -0.000019434 0.000028092 -0.000215223 4 6 -0.000226957 0.000040181 0.000039311 5 1 -0.000039509 -0.000037439 -0.000032047 6 1 -0.000013200 0.000001314 0.000060128 7 1 -0.000019923 0.000014416 0.000070272 8 1 -0.000036999 -0.000003718 -0.000013627 9 6 -0.000195661 -0.000374057 0.000377486 10 6 -0.000324151 0.001058385 -0.001131540 11 6 0.000681344 -0.000175207 0.000165479 12 6 -0.000046985 -0.000127104 0.000711706 13 1 -0.000099168 -0.000235619 -0.000148626 14 1 0.000052159 -0.000095486 -0.000008101 15 1 0.000061335 -0.000233695 -0.000238550 16 1 0.000008734 0.000049672 0.000319928 17 16 0.000148267 -0.000059526 0.000878534 18 8 0.000314267 0.000316802 -0.000727712 19 8 0.000013213 0.000101941 -0.000353616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131540 RMS 0.000328832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001017078 RMS 0.000197054 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= -3.54D-05 DEPred=-2.70D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 7.3707D-01 7.0302D-01 Trust test= 1.31D+00 RLast= 2.34D-01 DXMaxT set to 7.03D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00257 0.01290 0.01614 0.01742 Eigenvalues --- 0.02016 0.02100 0.02119 0.02121 0.02138 Eigenvalues --- 0.02560 0.04120 0.05259 0.05965 0.06791 Eigenvalues --- 0.07144 0.10130 0.10856 0.12080 0.12286 Eigenvalues --- 0.14708 0.15990 0.16001 0.16003 0.16016 Eigenvalues --- 0.19523 0.21403 0.22000 0.22750 0.23110 Eigenvalues --- 0.24226 0.24678 0.31378 0.32541 0.32774 Eigenvalues --- 0.33194 0.33641 0.34845 0.34917 0.34991 Eigenvalues --- 0.35015 0.35172 0.38134 0.40739 0.41594 Eigenvalues --- 0.42684 0.44312 0.45837 0.46383 0.57655 Eigenvalues --- 0.92149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.12030854D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73428 0.91519 -0.92776 0.27829 Iteration 1 RMS(Cart)= 0.01511648 RMS(Int)= 0.00028530 Iteration 2 RMS(Cart)= 0.00015890 RMS(Int)= 0.00025081 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00038 0.00082 -0.00119 -0.00030 2.63220 R2 2.64567 0.00023 0.00038 -0.00141 -0.00091 2.64476 R3 2.05738 0.00005 0.00022 -0.00022 0.00000 2.05738 R4 2.05751 0.00002 0.00033 -0.00048 -0.00015 2.05736 R5 2.66113 0.00033 0.00195 -0.00239 -0.00049 2.66064 R6 2.63301 0.00030 0.00069 -0.00074 -0.00001 2.63300 R7 2.05947 -0.00001 0.00023 -0.00022 0.00001 2.05947 R8 2.65770 0.00022 0.00075 -0.00090 -0.00022 2.65747 R9 2.05646 0.00004 0.00015 -0.00021 -0.00006 2.05640 R10 2.65319 0.00102 0.00083 0.00040 0.00103 2.65422 R11 2.81343 0.00083 0.00038 -0.00150 -0.00103 2.81241 R12 2.84540 0.00010 0.00144 0.00000 0.00126 2.84666 R13 2.09766 -0.00020 0.00123 -0.00033 0.00090 2.09855 R14 2.09106 0.00010 0.00043 0.00079 0.00122 2.09228 R15 3.44685 0.00015 -0.00187 -0.00190 -0.00361 3.44324 R16 2.10083 -0.00032 0.00024 -0.00094 -0.00070 2.10013 R17 2.10189 -0.00030 0.00013 -0.00099 -0.00086 2.10103 R18 2.69759 0.00010 0.00193 -0.00077 0.00106 2.69864 R19 3.18995 0.00010 0.00569 0.00070 0.00645 3.19640 R20 2.76416 0.00031 -0.00001 -0.00014 -0.00014 2.76402 A1 2.09279 0.00008 -0.00010 0.00020 0.00013 2.09292 A2 2.09568 -0.00003 -0.00001 -0.00040 -0.00043 2.09526 A3 2.09471 -0.00005 0.00011 0.00020 0.00030 2.09500 A4 2.08765 0.00001 -0.00057 0.00011 -0.00039 2.08726 A5 2.10750 -0.00002 0.00037 0.00011 0.00035 2.10784 A6 2.08803 0.00001 0.00019 -0.00022 0.00004 2.08807 A7 2.08606 -0.00001 -0.00027 -0.00025 -0.00043 2.08563 A8 2.10813 0.00002 0.00053 0.00004 0.00039 2.10852 A9 2.08898 0.00000 -0.00028 0.00024 0.00005 2.08903 A10 2.08993 0.00008 -0.00013 -0.00002 -0.00013 2.08980 A11 2.09619 -0.00005 0.00026 0.00017 0.00042 2.09661 A12 2.09706 -0.00003 -0.00013 -0.00014 -0.00028 2.09678 A13 2.08224 -0.00010 -0.00063 0.00029 -0.00029 2.08195 A14 2.06559 0.00009 -0.00136 -0.00144 -0.00225 2.06334 A15 2.13519 0.00001 0.00198 0.00114 0.00250 2.13770 A16 2.08576 -0.00006 -0.00003 -0.00061 -0.00047 2.08529 A17 2.03379 0.00049 -0.00176 0.00090 -0.00016 2.03363 A18 2.16301 -0.00044 0.00157 0.00003 0.00068 2.16369 A19 1.91641 -0.00010 0.00017 -0.00178 -0.00148 1.91493 A20 1.94578 0.00005 -0.00005 -0.00280 -0.00269 1.94309 A21 1.96324 0.00006 0.00331 0.00493 0.00775 1.97099 A22 1.85551 -0.00006 0.00067 -0.00075 -0.00015 1.85536 A23 1.87426 0.00001 -0.00279 0.00234 -0.00041 1.87385 A24 1.90418 0.00004 -0.00156 -0.00207 -0.00339 1.90079 A25 1.94997 -0.00002 -0.00072 -0.00224 -0.00260 1.94737 A26 1.92727 -0.00006 -0.00037 0.00003 -0.00016 1.92711 A27 2.00632 0.00043 -0.00149 0.00727 0.00460 2.01092 A28 1.91165 -0.00006 0.00137 -0.00044 0.00086 1.91251 A29 1.78404 -0.00010 0.00034 -0.00031 0.00038 1.78443 A30 1.87790 -0.00021 0.00109 -0.00462 -0.00313 1.87477 A31 1.67916 0.00012 0.00375 0.00888 0.01195 1.69111 A32 1.88319 0.00003 0.00071 0.00095 0.00167 1.88486 A33 1.92687 -0.00027 -0.00532 -0.00690 -0.01207 1.91480 A34 2.06210 0.00013 -0.00411 0.00580 0.00082 2.06292 D1 -3.13837 -0.00002 0.00011 0.00121 0.00133 -3.13705 D2 -0.00093 0.00005 -0.00192 0.00311 0.00122 0.00028 D3 0.00203 -0.00004 0.00137 -0.00021 0.00115 0.00318 D4 3.13947 0.00002 -0.00066 0.00169 0.00105 3.14051 D5 0.00607 -0.00001 0.00249 -0.00166 0.00084 0.00691 D6 -3.13985 -0.00001 0.00193 0.00000 0.00192 -3.13793 D7 -3.13434 0.00002 0.00123 -0.00024 0.00101 -3.13332 D8 0.00293 0.00002 0.00067 0.00142 0.00209 0.00502 D9 -0.00541 -0.00003 -0.00112 -0.00175 -0.00290 -0.00831 D10 3.11719 -0.00004 -0.00229 -0.00252 -0.00480 3.11239 D11 3.13203 0.00003 -0.00315 0.00015 -0.00301 3.12902 D12 -0.02856 0.00002 -0.00432 -0.00061 -0.00491 -0.03346 D13 3.13062 0.00005 -0.00187 0.00261 0.00070 3.13132 D14 -0.00664 0.00006 -0.00131 0.00095 -0.00038 -0.00702 D15 -0.00487 -0.00004 -0.00003 -0.00114 -0.00120 -0.00606 D16 3.14105 -0.00004 0.00053 -0.00280 -0.00228 3.13878 D17 -0.00150 0.00005 -0.00299 0.00249 -0.00050 -0.00199 D18 3.10353 0.00012 -0.01075 0.01176 0.00094 3.10447 D19 -3.13697 -0.00004 -0.00115 -0.00126 -0.00240 -3.13937 D20 -0.03195 0.00002 -0.00891 0.00801 -0.00096 -0.03291 D21 0.00657 -0.00001 0.00354 -0.00104 0.00252 0.00909 D22 -3.09559 -0.00011 0.01197 -0.01106 0.00098 -3.09460 D23 -3.11524 0.00000 0.00478 -0.00021 0.00455 -3.11068 D24 0.06579 -0.00010 0.01321 -0.01023 0.00302 0.06881 D25 -1.53907 0.00017 0.00773 0.01714 0.02485 -1.51422 D26 0.51261 0.00007 0.00864 0.01337 0.02209 0.53470 D27 2.65804 0.00019 0.00899 0.01220 0.02133 2.67938 D28 1.58292 0.00016 0.00651 0.01634 0.02285 1.60577 D29 -2.64859 0.00006 0.00741 0.01257 0.02010 -2.62850 D30 -0.50316 0.00018 0.00777 0.01140 0.01934 -0.48382 D31 0.99465 -0.00015 -0.02043 0.00312 -0.01719 0.97745 D32 -1.13754 -0.00002 -0.02143 0.00521 -0.01639 -1.15393 D33 3.01735 -0.00001 -0.02149 0.00599 -0.01548 3.00187 D34 -2.18530 -0.00007 -0.02862 0.01283 -0.01571 -2.20101 D35 1.96569 0.00007 -0.02962 0.01492 -0.01490 1.95079 D36 -0.16260 0.00007 -0.02968 0.01570 -0.01399 -0.17659 D37 0.88449 -0.00024 -0.01168 -0.01558 -0.02736 0.85714 D38 -1.10178 0.00000 -0.00762 -0.01192 -0.01953 -1.12131 D39 -1.22593 -0.00015 -0.01208 -0.01796 -0.03001 -1.25594 D40 3.07098 0.00008 -0.00801 -0.01430 -0.02219 3.04879 D41 3.05309 -0.00011 -0.01057 -0.01726 -0.02791 3.02519 D42 1.06682 0.00013 -0.00650 -0.01360 -0.02009 1.04674 D43 0.78292 -0.00012 0.02114 -0.02588 -0.00505 0.77788 D44 2.89880 0.00001 0.01969 -0.02494 -0.00551 2.89329 D45 -1.37187 -0.00018 0.02179 -0.02737 -0.00559 -1.37746 D46 -1.07642 0.00022 -0.00259 0.02600 0.02386 -1.05257 D47 0.87370 0.00024 -0.00150 0.02916 0.02768 0.90139 Item Value Threshold Converged? Maximum Force 0.001017 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.073383 0.001800 NO RMS Displacement 0.015100 0.001200 NO Predicted change in Energy=-3.842737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872999 -1.032323 0.159046 2 6 0 -1.613790 -1.398272 0.628770 3 6 0 -2.002394 1.130610 -0.472069 4 6 0 -3.070458 0.239579 -0.390499 5 1 0 -3.702341 -1.735180 0.218100 6 1 0 -1.465105 -2.390542 1.051354 7 1 0 -2.158282 2.116542 -0.909516 8 1 0 -4.053575 0.530291 -0.755387 9 6 0 -0.530348 -0.501857 0.558686 10 6 0 -0.726813 0.770939 -0.001815 11 6 0 0.780763 -0.937945 1.111621 12 6 0 0.368434 1.789262 -0.182529 13 1 0 0.824237 -0.709143 2.197431 14 1 0 0.912509 -2.033379 1.019280 15 1 0 0.102356 2.762631 0.283127 16 1 0 0.583811 1.939593 -1.262877 17 16 0 2.196281 -0.104486 0.323172 18 8 0 1.604287 1.474089 0.459882 19 8 0 2.226474 -0.499802 -1.084724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392899 0.000000 3 C 2.415478 2.785337 0.000000 4 C 1.399544 2.417302 1.393323 0.000000 5 H 1.088716 2.155041 3.402779 2.160866 0.000000 6 H 2.150149 1.088708 3.874017 3.402005 2.475689 7 H 3.401175 3.875140 1.089827 2.150449 4.300162 8 H 2.161414 3.404085 2.155920 1.088198 2.490663 9 C 2.434979 1.407948 2.427823 2.811199 3.420325 10 C 2.807800 2.426899 1.406275 2.434356 3.896506 11 C 3.777073 2.485745 3.812212 4.298236 4.640278 12 C 4.311020 3.840285 2.477596 3.777663 5.399388 13 H 4.234267 2.979861 4.301252 4.771384 5.045831 14 H 4.009013 2.634017 4.553198 4.797691 4.693362 15 H 4.823879 4.514171 2.768355 4.109296 5.891540 16 H 4.775320 4.421439 2.822816 4.123684 5.836809 17 S 5.156105 4.035333 4.448229 5.325997 6.120779 18 O 5.139911 4.316827 3.740943 4.909216 6.206300 19 O 5.275905 4.300110 4.573502 5.393155 6.194704 6 7 8 9 10 6 H 0.000000 7 H 4.963800 0.000000 8 H 4.300670 2.476304 0.000000 9 C 2.164168 3.414938 3.899391 0.000000 10 C 3.413093 2.164179 3.419521 1.404553 0.000000 11 C 2.675367 4.696048 5.386303 1.488261 2.536299 12 C 4.728117 2.649512 4.633285 2.570298 1.506388 13 H 3.062953 5.151022 5.835099 2.136200 3.071332 14 H 2.404504 5.511066 5.863773 2.153960 3.405027 15 H 5.440799 2.636345 4.830488 3.336634 2.176132 16 H 5.320131 2.770424 4.873297 3.243473 2.161889 17 S 4.377447 5.041299 6.373925 2.765479 3.068626 18 O 4.970551 4.055233 5.863363 2.910462 2.478227 19 O 4.665349 5.109016 6.372486 3.209497 3.392549 11 12 13 14 15 11 C 0.000000 12 C 3.046719 0.000000 13 H 1.110506 3.480516 0.000000 14 H 1.107185 4.043877 1.774664 0.000000 15 H 3.852389 1.111341 4.029750 4.919347 0.000000 16 H 3.735941 1.111818 4.364325 4.593559 1.816403 17 S 1.822086 2.680119 2.400200 2.419352 3.550561 18 O 2.630754 1.428061 2.897250 3.618538 1.986801 19 O 2.665706 3.083194 3.575281 2.916367 4.126302 16 17 18 19 16 H 0.000000 17 S 3.048584 0.000000 18 O 2.055714 1.691462 0.000000 19 O 2.946308 1.462655 2.582474 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 2.940222 -0.865562 0.142717 2 6 0 1.703742 -1.443128 -0.136031 3 6 0 1.909627 1.318969 0.158134 4 6 0 3.045664 0.522565 0.286628 5 1 0 3.823374 -1.493161 0.249787 6 1 0 1.626987 -2.523875 -0.242706 7 1 0 1.994484 2.398575 0.280492 8 1 0 4.010569 0.977716 0.501036 9 6 0 0.551628 -0.646084 -0.276297 10 6 0 0.656301 0.746053 -0.122132 11 6 0 -0.732941 -1.318741 -0.611459 12 6 0 -0.514763 1.691026 -0.191703 13 1 0 -0.824465 -1.423970 -1.713173 14 1 0 -0.770402 -2.344759 -0.197040 15 1 0 -0.343335 2.500315 -0.933825 16 1 0 -0.712843 2.137323 0.807158 17 16 0 -2.191325 -0.393729 -0.030539 18 8 0 -1.736844 1.112606 -0.651382 19 8 0 -2.150662 -0.357492 1.431102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1232718 0.7441153 0.6217784 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 343.3555901558 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000682 0.001254 0.000386 Ang= 0.17 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) = -0.779605112361E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-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 -0.000494257 -0.000284672 0.000049608 2 6 0.000030606 -0.000428412 0.000221888 3 6 0.000121474 0.000209673 -0.000164847 4 6 -0.000329317 0.000275723 -0.000038008 5 1 -0.000090033 -0.000044830 -0.000032940 6 1 -0.000019040 -0.000050721 0.000147614 7 1 0.000013951 0.000024109 0.000004589 8 1 -0.000069146 -0.000025181 -0.000073514 9 6 -0.000314811 0.000419802 -0.000079470 10 6 0.000407520 0.000726328 -0.000741056 11 6 0.000841432 -0.000057207 0.000524803 12 6 0.000265613 -0.000653923 0.000726440 13 1 -0.000089105 -0.000282164 -0.000251294 14 1 0.000074183 -0.000080041 0.000078407 15 1 0.000220560 -0.000027628 -0.000159159 16 1 -0.000136699 0.000094916 0.000018171 17 16 0.000033054 0.002079093 0.000039679 18 8 -0.000461014 -0.001387519 0.000160469 19 8 -0.000004969 -0.000507344 -0.000431379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079093 RMS 0.000451541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001334572 RMS 0.000268897 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= -8.44D-06 DEPred=-3.84D-05 R= 2.20D-01 Trust test= 2.20D-01 RLast= 1.00D-01 DXMaxT set to 7.03D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00616 0.01480 0.01614 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02535 0.04384 0.05729 0.06370 0.06824 Eigenvalues --- 0.07162 0.10183 0.10920 0.12091 0.12313 Eigenvalues --- 0.14987 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19590 0.21497 0.22001 0.22759 0.23027 Eigenvalues --- 0.24186 0.24675 0.32165 0.32592 0.32812 Eigenvalues --- 0.33194 0.33627 0.34861 0.34920 0.34998 Eigenvalues --- 0.35023 0.35926 0.38059 0.40373 0.41650 Eigenvalues --- 0.43845 0.45142 0.45845 0.46438 0.57435 Eigenvalues --- 0.92199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.30878988D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64245 0.77093 -0.40783 -0.35822 0.35267 Iteration 1 RMS(Cart)= 0.01060585 RMS(Int)= 0.00012653 Iteration 2 RMS(Cart)= 0.00009013 RMS(Int)= 0.00010337 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63220 0.00066 0.00031 0.00070 0.00099 2.63318 R2 2.64476 0.00054 0.00092 -0.00003 0.00086 2.64561 R3 2.05738 0.00010 0.00000 0.00014 0.00014 2.05752 R4 2.05736 0.00010 -0.00001 0.00019 0.00018 2.05754 R5 2.66064 0.00067 0.00018 0.00069 0.00088 2.66152 R6 2.63300 0.00045 -0.00006 0.00072 0.00065 2.63365 R7 2.05947 0.00002 0.00004 -0.00006 -0.00003 2.05945 R8 2.65747 0.00023 0.00031 -0.00014 0.00018 2.65766 R9 2.05640 0.00008 0.00003 0.00009 0.00012 2.05652 R10 2.65422 0.00029 0.00004 0.00044 0.00055 2.65477 R11 2.81241 0.00103 0.00276 0.00018 0.00286 2.81526 R12 2.84666 -0.00061 -0.00149 0.00013 -0.00123 2.84543 R13 2.09855 -0.00031 -0.00010 -0.00066 -0.00076 2.09780 R14 2.09228 0.00008 0.00026 0.00003 0.00029 2.09257 R15 3.44324 0.00023 0.00091 -0.00011 0.00068 3.44393 R16 2.10013 -0.00014 0.00001 -0.00033 -0.00032 2.09981 R17 2.10103 -0.00003 -0.00061 0.00091 0.00030 2.10133 R18 2.69864 -0.00057 -0.00203 -0.00003 -0.00197 2.69667 R19 3.19640 -0.00133 -0.00176 -0.00078 -0.00255 3.19385 R20 2.76402 0.00055 0.00022 0.00056 0.00078 2.76480 A1 2.09292 -0.00008 0.00019 -0.00027 -0.00009 2.09283 A2 2.09526 0.00008 -0.00008 0.00036 0.00028 2.09554 A3 2.09500 0.00000 -0.00010 -0.00009 -0.00019 2.09481 A4 2.08726 0.00003 0.00020 -0.00017 0.00002 2.08728 A5 2.10784 -0.00007 -0.00015 0.00011 -0.00001 2.10784 A6 2.08807 0.00004 -0.00005 0.00006 -0.00001 2.08806 A7 2.08563 0.00000 0.00019 0.00008 0.00025 2.08587 A8 2.10852 0.00004 -0.00056 0.00037 -0.00014 2.10838 A9 2.08903 -0.00004 0.00037 -0.00045 -0.00010 2.08893 A10 2.08980 0.00002 0.00000 0.00005 0.00005 2.08984 A11 2.09661 -0.00004 0.00003 -0.00032 -0.00029 2.09632 A12 2.09678 0.00002 -0.00003 0.00027 0.00024 2.09702 A13 2.08195 -0.00001 -0.00032 0.00004 -0.00029 2.08165 A14 2.06334 0.00027 0.00109 -0.00129 -0.00035 2.06298 A15 2.13770 -0.00026 -0.00077 0.00123 0.00063 2.13833 A16 2.08529 0.00011 0.00083 -0.00026 0.00051 2.08580 A17 2.03363 0.00023 0.00092 0.00095 0.00166 2.03529 A18 2.16369 -0.00034 -0.00184 -0.00067 -0.00204 2.16165 A19 1.91493 -0.00009 -0.00048 -0.00093 -0.00145 1.91349 A20 1.94309 0.00014 0.00073 -0.00144 -0.00071 1.94237 A21 1.97099 -0.00005 -0.00026 0.00272 0.00247 1.97346 A22 1.85536 -0.00011 -0.00071 -0.00062 -0.00132 1.85403 A23 1.87385 0.00010 0.00049 0.00052 0.00104 1.87489 A24 1.90079 0.00001 0.00022 -0.00036 -0.00020 1.90059 A25 1.94737 0.00002 0.00237 0.00005 0.00224 1.94961 A26 1.92711 -0.00006 -0.00140 0.00077 -0.00068 1.92643 A27 2.01092 0.00039 -0.00253 -0.00083 -0.00283 2.00809 A28 1.91251 -0.00010 -0.00063 -0.00123 -0.00183 1.91068 A29 1.78443 -0.00015 0.00047 -0.00092 -0.00058 1.78385 A30 1.87477 -0.00012 0.00186 0.00204 0.00371 1.87848 A31 1.69111 -0.00021 -0.00476 0.00137 -0.00318 1.68793 A32 1.88486 -0.00018 -0.00047 -0.00035 -0.00086 1.88400 A33 1.91480 0.00033 0.00136 -0.00013 0.00118 1.91598 A34 2.06292 0.00042 -0.00351 -0.00123 -0.00437 2.05854 D1 -3.13705 -0.00007 -0.00021 -0.00058 -0.00079 -3.13784 D2 0.00028 -0.00001 0.00030 -0.00031 -0.00001 0.00027 D3 0.00318 -0.00007 -0.00054 -0.00101 -0.00155 0.00163 D4 3.14051 -0.00001 -0.00003 -0.00074 -0.00077 3.13975 D5 0.00691 -0.00001 -0.00009 -0.00141 -0.00150 0.00541 D6 -3.13793 -0.00002 0.00010 -0.00162 -0.00152 -3.13945 D7 -3.13332 -0.00001 0.00023 -0.00098 -0.00075 -3.13407 D8 0.00502 -0.00002 0.00042 -0.00119 -0.00077 0.00425 D9 -0.00831 0.00002 -0.00018 0.00246 0.00229 -0.00601 D10 3.11239 -0.00006 0.00006 0.00129 0.00133 3.11372 D11 3.12902 0.00008 0.00033 0.00273 0.00308 3.13210 D12 -0.03346 0.00000 0.00057 0.00156 0.00211 -0.03135 D13 3.13132 0.00003 0.00187 -0.00039 0.00148 3.13281 D14 -0.00702 0.00005 0.00168 -0.00018 0.00150 -0.00552 D15 -0.00606 0.00001 -0.00024 0.00096 0.00073 -0.00534 D16 3.13878 0.00002 -0.00043 0.00117 0.00075 3.13952 D17 -0.00199 0.00001 0.00036 0.00120 0.00156 -0.00043 D18 3.10447 0.00011 0.00357 0.00205 0.00561 3.11008 D19 -3.13937 -0.00002 -0.00175 0.00256 0.00080 -3.13857 D20 -0.03291 0.00008 0.00145 0.00340 0.00485 -0.02806 D21 0.00909 -0.00002 -0.00015 -0.00288 -0.00304 0.00605 D22 -3.09460 -0.00015 -0.00358 -0.00383 -0.00748 -3.10209 D23 -3.11068 0.00005 -0.00040 -0.00163 -0.00202 -3.11270 D24 0.06881 -0.00007 -0.00383 -0.00257 -0.00646 0.06235 D25 -1.51422 0.00015 0.00428 0.01518 0.01944 -1.49477 D26 0.53470 0.00004 0.00354 0.01296 0.01648 0.55118 D27 2.67938 0.00012 0.00418 0.01340 0.01751 2.69688 D28 1.60577 0.00007 0.00452 0.01395 0.01843 1.62421 D29 -2.62850 -0.00004 0.00378 0.01173 0.01547 -2.61302 D30 -0.48382 0.00004 0.00442 0.01217 0.01650 -0.46732 D31 0.97745 -0.00001 -0.00999 -0.00868 -0.01871 0.95874 D32 -1.15393 0.00015 -0.00984 -0.00768 -0.01745 -1.17137 D33 3.00187 0.00007 -0.00934 -0.01039 -0.01976 2.98211 D34 -2.20101 0.00011 -0.00663 -0.00778 -0.01441 -2.21542 D35 1.95079 0.00027 -0.00648 -0.00679 -0.01314 1.93765 D36 -0.17659 0.00019 -0.00598 -0.00949 -0.01545 -0.19204 D37 0.85714 -0.00003 0.00253 -0.00971 -0.00717 0.84997 D38 -1.12131 -0.00026 0.00309 -0.01003 -0.00693 -1.12824 D39 -1.25594 0.00004 0.00299 -0.01057 -0.00761 -1.26355 D40 3.04879 -0.00018 0.00355 -0.01090 -0.00737 3.04142 D41 3.02519 0.00012 0.00346 -0.00994 -0.00650 3.01868 D42 1.04674 -0.00011 0.00401 -0.01026 -0.00627 1.04047 D43 0.77788 0.00024 0.01559 0.01024 0.02607 0.80395 D44 2.89329 0.00038 0.01752 0.00923 0.02690 2.92019 D45 -1.37746 0.00015 0.01774 0.00823 0.02604 -1.35142 D46 -1.05257 -0.00017 -0.01313 -0.00085 -0.01403 -1.06660 D47 0.90139 -0.00037 -0.01540 -0.00067 -0.01604 0.88535 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.037376 0.001800 NO RMS Displacement 0.010609 0.001200 NO Predicted change in Energy=-1.703411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876518 -1.029890 0.165165 2 6 0 -1.616188 -1.397102 0.632440 3 6 0 -2.003098 1.130029 -0.475074 4 6 0 -3.072790 0.240884 -0.388552 5 1 0 -3.707324 -1.730749 0.228620 6 1 0 -1.468543 -2.387974 1.058893 7 1 0 -2.158149 2.115285 -0.914303 8 1 0 -4.056205 0.531797 -0.752671 9 6 0 -0.530604 -0.503097 0.555643 10 6 0 -0.727081 0.769276 -0.006542 11 6 0 0.782815 -0.941684 1.105183 12 6 0 0.369183 1.786006 -0.184610 13 1 0 0.821773 -0.728022 2.193836 14 1 0 0.917763 -2.035676 0.999502 15 1 0 0.098847 2.765004 0.266148 16 1 0 0.596611 1.925105 -1.264157 17 16 0 2.199206 -0.094865 0.331847 18 8 0 1.594137 1.476378 0.478712 19 8 0 2.239212 -0.480095 -1.079027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393421 0.000000 3 C 2.416199 2.786158 0.000000 4 C 1.399997 2.418080 1.393666 0.000000 5 H 1.088793 2.155746 3.403472 2.161220 0.000000 6 H 2.150706 1.088802 3.874939 3.402882 2.476578 7 H 3.401974 3.875951 1.089813 2.150898 4.300953 8 H 2.161700 3.404830 2.156430 1.088264 2.490735 9 C 2.435836 1.408416 2.428521 2.812067 3.421348 10 C 2.808302 2.427345 1.406373 2.434642 3.897086 11 C 3.779171 2.487188 3.814514 4.300628 4.642449 12 C 4.311170 3.839459 2.478385 3.778382 5.399651 13 H 4.228946 2.971410 4.307589 4.772329 5.037882 14 H 4.013015 2.638829 4.552745 4.799368 4.698794 15 H 4.823299 4.516486 2.764186 4.105983 5.890683 16 H 4.778868 4.419346 2.830775 4.131318 5.841020 17 S 5.163819 4.042698 4.450938 5.331570 6.129753 18 O 5.134826 4.311230 3.737615 4.904977 6.201104 19 O 5.293484 4.316726 4.577603 5.404991 6.215735 6 7 8 9 10 6 H 0.000000 7 H 4.964716 0.000000 8 H 4.301491 2.477131 0.000000 9 C 2.164660 3.415489 3.900327 0.000000 10 C 3.413671 2.164191 3.419967 1.404844 0.000000 11 C 2.676287 4.698154 5.388774 1.489773 2.538326 12 C 4.727118 2.651090 4.634630 2.568576 1.505736 13 H 3.047799 5.159928 5.836413 2.136162 3.079369 14 H 2.412902 5.509479 5.865354 2.154896 3.403732 15 H 5.444111 2.628617 4.825937 3.340733 2.177027 16 H 5.316397 2.783391 4.883813 3.237043 2.160948 17 S 4.386266 5.042241 6.379581 2.769224 3.069919 18 O 4.964860 4.053189 5.859599 2.904955 2.474574 19 O 4.685952 5.108807 6.384568 3.216295 3.392645 11 12 13 14 15 11 C 0.000000 12 C 3.045480 0.000000 13 H 1.110105 3.490298 0.000000 14 H 1.107339 4.038355 1.773586 0.000000 15 H 3.861518 1.111171 4.054607 4.924932 0.000000 16 H 3.723831 1.111977 4.364343 4.573300 1.815222 17 S 1.822447 2.674582 2.401085 2.419629 3.548898 18 O 2.626353 1.427017 2.897857 3.614309 1.985354 19 O 2.665507 3.071189 3.575225 2.913132 4.113554 16 17 18 19 16 H 0.000000 17 S 3.032461 0.000000 18 O 2.057669 1.690113 0.000000 19 O 2.918458 1.463069 2.582723 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 2.945230 -0.862791 0.139150 2 6 0 1.708205 -1.443283 -0.133650 3 6 0 1.909691 1.320165 0.158643 4 6 0 3.048166 0.525988 0.282989 5 1 0 3.830434 -1.488280 0.242329 6 1 0 1.633463 -2.524197 -0.241026 7 1 0 1.992638 2.400077 0.279484 8 1 0 4.013012 0.982963 0.494092 9 6 0 0.553221 -0.648534 -0.267889 10 6 0 0.656458 0.744304 -0.116450 11 6 0 -0.732893 -1.325332 -0.595424 12 6 0 -0.516785 1.685251 -0.189665 13 1 0 -0.819808 -1.449038 -1.695186 14 1 0 -0.771583 -2.344985 -0.165297 15 1 0 -0.342996 2.502533 -0.922159 16 1 0 -0.725372 2.122612 0.811184 17 16 0 -2.194177 -0.392137 -0.034077 18 8 0 -1.728861 1.103756 -0.668324 19 8 0 -2.162480 -0.341518 1.427772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1298593 0.7425835 0.6209047 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 343.3432127122 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002224 0.000521 -0.000044 Ang= 0.26 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) = -0.779874962412E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019699 0.000018082 -0.000029728 2 6 0.000023523 -0.000026335 0.000044088 3 6 0.000032585 -0.000120813 -0.000045570 4 6 0.000012850 0.000018080 0.000067309 5 1 -0.000003844 0.000008536 0.000004685 6 1 -0.000022318 0.000029113 0.000062249 7 1 0.000001577 -0.000009105 0.000008479 8 1 0.000002721 -0.000014503 -0.000028897 9 6 -0.000059754 0.000112997 0.000072670 10 6 -0.000059071 0.000268570 -0.000242965 11 6 0.000048765 -0.000205792 0.000129859 12 6 -0.000156846 -0.000086435 0.000141575 13 1 -0.000000970 -0.000138837 -0.000132191 14 1 -0.000008757 0.000000450 -0.000034021 15 1 0.000049101 0.000027095 -0.000065198 16 1 0.000002752 0.000087870 0.000015676 17 16 -0.000030579 0.001072401 0.000258017 18 8 0.000177254 -0.000726840 0.000046760 19 8 0.000010708 -0.000314535 -0.000272797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072401 RMS 0.000201326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580528 RMS 0.000092379 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= -2.70D-05 DEPred=-1.70D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 8.13D-02 DXNew= 1.1823D+00 2.4395D-01 Trust test= 1.58D+00 RLast= 8.13D-02 DXMaxT set to 7.03D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00403 0.01266 0.01614 0.01760 Eigenvalues --- 0.01997 0.02094 0.02119 0.02121 0.02132 Eigenvalues --- 0.02507 0.04357 0.05752 0.06239 0.06674 Eigenvalues --- 0.07076 0.10156 0.10980 0.12018 0.12275 Eigenvalues --- 0.14569 0.15997 0.16002 0.16003 0.16023 Eigenvalues --- 0.19494 0.21384 0.22002 0.22496 0.22775 Eigenvalues --- 0.23964 0.24659 0.31989 0.32213 0.32633 Eigenvalues --- 0.33012 0.33201 0.34156 0.34864 0.34935 Eigenvalues --- 0.34999 0.35046 0.37342 0.40530 0.41668 Eigenvalues --- 0.43818 0.45705 0.45845 0.46436 0.58672 Eigenvalues --- 0.91451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.66630483D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66105 -0.39571 -0.23191 -0.12883 0.09539 Iteration 1 RMS(Cart)= 0.01337805 RMS(Int)= 0.00010619 Iteration 2 RMS(Cart)= 0.00012207 RMS(Int)= 0.00003964 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63318 0.00002 0.00052 -0.00031 0.00021 2.63339 R2 2.64561 -0.00002 0.00035 -0.00046 -0.00012 2.64549 R3 2.05752 0.00000 0.00007 -0.00008 -0.00001 2.05751 R4 2.05754 -0.00001 0.00003 -0.00006 -0.00003 2.05751 R5 2.66152 0.00001 0.00020 -0.00026 -0.00005 2.66147 R6 2.63365 -0.00002 0.00036 -0.00034 0.00002 2.63366 R7 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R8 2.65766 -0.00006 -0.00001 -0.00042 -0.00042 2.65724 R9 2.05652 0.00000 0.00005 -0.00004 0.00001 2.05653 R10 2.65477 0.00011 0.00060 -0.00014 0.00049 2.65526 R11 2.81526 0.00014 0.00180 -0.00008 0.00167 2.81693 R12 2.84543 -0.00011 -0.00084 -0.00038 -0.00115 2.84427 R13 2.09780 -0.00016 -0.00048 -0.00017 -0.00065 2.09715 R14 2.09257 0.00000 0.00047 0.00014 0.00061 2.09318 R15 3.44393 0.00014 -0.00012 0.00003 -0.00015 3.44377 R16 2.09981 -0.00001 -0.00044 0.00022 -0.00021 2.09959 R17 2.10133 0.00000 -0.00014 0.00015 0.00001 2.10134 R18 2.69667 0.00011 -0.00141 0.00036 -0.00100 2.69568 R19 3.19385 -0.00058 -0.00114 -0.00102 -0.00215 3.19170 R20 2.76480 0.00035 0.00046 0.00039 0.00085 2.76565 A1 2.09283 0.00000 0.00001 -0.00004 -0.00004 2.09279 A2 2.09554 0.00001 0.00006 -0.00003 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00007 0.00001 2.09482 A4 2.08728 0.00000 0.00001 -0.00021 -0.00020 2.08708 A5 2.10784 -0.00002 0.00001 0.00018 0.00020 2.10804 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08587 -0.00001 0.00009 -0.00014 -0.00006 2.08581 A8 2.10838 0.00002 -0.00010 0.00019 0.00011 2.10849 A9 2.08893 -0.00001 0.00002 -0.00005 -0.00004 2.08888 A10 2.08984 0.00002 0.00002 -0.00008 -0.00006 2.08979 A11 2.09632 -0.00001 -0.00011 0.00012 0.00001 2.09633 A12 2.09702 -0.00001 0.00009 -0.00004 0.00005 2.09707 A13 2.08165 0.00000 -0.00019 -0.00020 -0.00038 2.08128 A14 2.06298 -0.00004 -0.00044 -0.00139 -0.00186 2.06112 A15 2.13833 0.00004 0.00061 0.00162 0.00225 2.14058 A16 2.08580 -0.00002 0.00026 -0.00005 0.00017 2.08597 A17 2.03529 0.00015 0.00142 0.00010 0.00142 2.03671 A18 2.16165 -0.00013 -0.00155 -0.00007 -0.00148 2.16017 A19 1.91349 -0.00002 -0.00130 0.00048 -0.00083 1.91265 A20 1.94237 0.00005 -0.00105 -0.00106 -0.00208 1.94029 A21 1.97346 -0.00005 0.00299 0.00156 0.00450 1.97796 A22 1.85403 -0.00003 -0.00109 -0.00009 -0.00119 1.85285 A23 1.87489 0.00001 0.00108 -0.00028 0.00082 1.87571 A24 1.90059 0.00004 -0.00080 -0.00069 -0.00148 1.89911 A25 1.94961 0.00003 0.00091 0.00030 0.00113 1.95074 A26 1.92643 0.00005 -0.00048 0.00079 0.00028 1.92671 A27 2.00809 0.00003 -0.00023 -0.00132 -0.00131 2.00677 A28 1.91068 -0.00008 -0.00126 -0.00048 -0.00173 1.90895 A29 1.78385 0.00002 -0.00021 0.00031 0.00004 1.78389 A30 1.87848 -0.00007 0.00124 0.00035 0.00150 1.87998 A31 1.68793 -0.00002 0.00034 0.00144 0.00180 1.68973 A32 1.88400 -0.00016 -0.00029 -0.00119 -0.00147 1.88253 A33 1.91598 0.00015 -0.00140 0.00097 -0.00045 1.91552 A34 2.05854 0.00017 -0.00162 0.00027 -0.00122 2.05732 D1 -3.13784 -0.00003 -0.00012 -0.00023 -0.00036 -3.13820 D2 0.00027 0.00000 0.00070 -0.00004 0.00066 0.00093 D3 0.00163 -0.00002 -0.00090 0.00016 -0.00074 0.00090 D4 3.13975 0.00000 -0.00008 0.00036 0.00028 3.14003 D5 0.00541 -0.00001 -0.00119 -0.00062 -0.00181 0.00359 D6 -3.13945 -0.00001 -0.00083 -0.00072 -0.00155 -3.14100 D7 -3.13407 -0.00001 -0.00042 -0.00101 -0.00144 -3.13551 D8 0.00425 -0.00002 -0.00005 -0.00112 -0.00117 0.00308 D9 -0.00601 0.00002 0.00090 0.00145 0.00235 -0.00366 D10 3.11372 0.00000 0.00009 0.00300 0.00309 3.11681 D11 3.13210 0.00005 0.00172 0.00164 0.00337 3.13547 D12 -0.03135 0.00003 0.00092 0.00320 0.00410 -0.02724 D13 3.13281 0.00001 0.00161 0.00030 0.00192 3.13473 D14 -0.00552 0.00002 0.00125 0.00040 0.00166 -0.00386 D15 -0.00534 0.00000 0.00009 -0.00015 -0.00006 -0.00539 D16 3.13952 0.00001 -0.00028 -0.00005 -0.00032 3.13920 D17 -0.00043 0.00002 0.00151 0.00156 0.00307 0.00263 D18 3.11008 0.00003 0.00645 0.00102 0.00748 3.11756 D19 -3.13857 0.00000 -0.00002 0.00111 0.00109 -3.13748 D20 -0.02806 0.00002 0.00492 0.00057 0.00550 -0.02255 D21 0.00605 -0.00003 -0.00199 -0.00219 -0.00417 0.00188 D22 -3.10209 -0.00005 -0.00737 -0.00161 -0.00897 -3.11106 D23 -3.11270 -0.00001 -0.00112 -0.00377 -0.00489 -3.11759 D24 0.06235 -0.00003 -0.00650 -0.00319 -0.00968 0.05266 D25 -1.49477 0.00006 0.01760 0.00960 0.02719 -1.46758 D26 0.55118 0.00003 0.01481 0.00915 0.02396 0.57514 D27 2.69688 0.00009 0.01518 0.00860 0.02377 2.72065 D28 1.62421 0.00004 0.01676 0.01118 0.02791 1.65212 D29 -2.61302 0.00001 0.01396 0.01073 0.02469 -2.58834 D30 -0.46732 0.00007 0.01433 0.01018 0.02449 -0.44283 D31 0.95874 0.00001 -0.01243 -0.00424 -0.01668 0.94205 D32 -1.17137 0.00005 -0.01111 -0.00439 -0.01546 -1.18683 D33 2.98211 0.00008 -0.01221 -0.00450 -0.01670 2.96541 D34 -2.21542 0.00003 -0.00722 -0.00481 -0.01203 -2.22745 D35 1.93765 0.00007 -0.00589 -0.00496 -0.01080 1.92685 D36 -0.19204 0.00010 -0.00699 -0.00508 -0.01205 -0.20409 D37 0.84997 -0.00006 -0.00956 -0.00860 -0.01817 0.83179 D38 -1.12824 -0.00017 -0.00809 -0.00991 -0.01801 -1.14626 D39 -1.26355 -0.00001 -0.01052 -0.00998 -0.02051 -1.28407 D40 3.04142 -0.00012 -0.00905 -0.01129 -0.02035 3.02107 D41 3.01868 0.00000 -0.00940 -0.00939 -0.01881 2.99987 D42 1.04047 -0.00011 -0.00794 -0.01070 -0.01865 1.02183 D43 0.80395 0.00004 0.01067 0.00572 0.01646 0.82041 D44 2.92019 0.00011 0.01152 0.00559 0.01718 2.93737 D45 -1.35142 0.00000 0.01050 0.00533 0.01585 -1.33557 D46 -1.06660 -0.00002 -0.00198 0.00056 -0.00145 -1.06805 D47 0.88535 -0.00017 -0.00253 0.00014 -0.00240 0.88294 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.057772 0.001800 NO RMS Displacement 0.013375 0.001200 NO Predicted change in Energy=-9.252774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880174 -1.026266 0.173546 2 6 0 -1.618782 -1.394272 0.637644 3 6 0 -2.004226 1.128667 -0.479581 4 6 0 -3.075414 0.242025 -0.386037 5 1 0 -3.712432 -1.724749 0.243757 6 1 0 -1.472209 -2.383167 1.068987 7 1 0 -2.158924 2.112639 -0.921717 8 1 0 -4.059227 0.533055 -0.749002 9 6 0 -0.531285 -0.503396 0.552536 10 6 0 -0.727937 0.768025 -0.012378 11 6 0 0.783774 -0.946988 1.096503 12 6 0 0.368505 1.784040 -0.188247 13 1 0 0.817506 -0.757026 2.189366 14 1 0 0.921770 -2.038594 0.968930 15 1 0 0.092947 2.767535 0.249081 16 1 0 0.607315 1.913678 -1.266519 17 16 0 2.202990 -0.083728 0.347085 18 8 0 1.585049 1.481411 0.492422 19 8 0 2.263804 -0.462279 -1.065321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393530 0.000000 3 C 2.416112 2.786033 0.000000 4 C 1.399934 2.418092 1.393675 0.000000 5 H 1.088789 2.155860 3.403406 2.161164 0.000000 6 H 2.150665 1.088785 3.874801 3.402792 2.476514 7 H 3.401843 3.875796 1.089779 2.150839 4.300845 8 H 2.161653 3.404872 2.156472 1.088269 2.490686 9 C 2.436044 1.408387 2.428673 2.812324 3.421512 10 C 2.808233 2.427275 1.406148 2.434532 3.897016 11 C 3.779240 2.486542 3.816455 4.301745 4.641978 12 C 4.310758 3.838369 2.478757 3.778559 5.399285 13 H 4.220054 2.957942 4.317555 4.773429 5.024164 14 H 4.014003 2.641837 4.548755 4.797357 4.701085 15 H 4.820590 4.516817 2.759524 4.101231 5.887406 16 H 4.783267 4.418583 2.838249 4.139102 5.846306 17 S 5.172722 4.050665 4.455776 5.339020 6.139694 18 O 5.131115 4.307572 3.735252 4.901804 6.197145 19 O 5.321033 4.340873 4.592415 5.428142 6.246833 6 7 8 9 10 6 H 0.000000 7 H 4.964550 0.000000 8 H 4.301407 2.477109 0.000000 9 C 2.164624 3.415593 3.900591 0.000000 10 C 3.413693 2.163934 3.419842 1.405102 0.000000 11 C 2.674477 4.700426 5.389905 1.490655 2.540897 12 C 4.725937 2.652141 4.635107 2.567245 1.505125 13 H 3.023636 5.174259 5.837880 2.136065 3.092224 14 H 2.420718 5.504358 5.863020 2.154433 3.400236 15 H 5.445336 2.621180 4.819712 3.343761 2.177212 16 H 5.314309 2.794736 4.893930 3.232278 2.160622 17 S 4.394957 5.045809 6.387268 2.773912 3.073277 18 O 4.961271 4.051614 5.856481 2.902058 2.472579 19 O 4.711993 5.119703 6.408703 3.229810 3.401890 11 12 13 14 15 11 C 0.000000 12 C 3.046563 0.000000 13 H 1.109763 3.508798 0.000000 14 H 1.107664 4.032083 1.772780 0.000000 15 H 3.872085 1.111057 4.088058 4.929909 0.000000 16 H 3.714623 1.111983 4.372640 4.551546 1.814025 17 S 1.822366 2.672167 2.401436 2.418618 3.548462 18 O 2.627561 1.426490 2.911931 3.613507 1.984867 19 O 2.664379 3.067144 3.573744 2.902413 4.107550 16 17 18 19 16 H 0.000000 17 S 3.023165 0.000000 18 O 2.058323 1.688974 0.000000 19 O 2.903379 1.463520 2.581705 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 2.950774 -0.861005 0.134421 2 6 0 1.712918 -1.443281 -0.131276 3 6 0 1.911976 1.320233 0.160873 4 6 0 3.052252 0.527714 0.279253 5 1 0 3.837604 -1.485141 0.231613 6 1 0 1.639570 -2.524161 -0.239768 7 1 0 1.994147 2.400284 0.280688 8 1 0 4.017392 0.985964 0.486236 9 6 0 0.555796 -0.650476 -0.258094 10 6 0 0.658565 0.742929 -0.109190 11 6 0 -0.731294 -1.332622 -0.574529 12 6 0 -0.515623 1.681403 -0.186342 13 1 0 -0.812402 -1.483971 -1.670927 14 1 0 -0.771322 -2.342020 -0.120180 15 1 0 -0.338155 2.504734 -0.910966 16 1 0 -0.733805 2.112192 0.815319 17 16 0 -2.197436 -0.390133 -0.042402 18 8 0 -1.720612 1.099278 -0.680311 19 8 0 -2.185166 -0.328668 1.419775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375719 0.7403287 0.6190198 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 343.2720918668 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001874 0.000894 0.000177 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) = -0.779992681962E-01 A.U. after 14 cycles NFock= 13 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 0.000046321 0.000002130 -0.000055281 2 6 -0.000039658 -0.000012377 0.000041683 3 6 -0.000044603 -0.000008617 0.000038928 4 6 -0.000008025 -0.000057982 -0.000001562 5 1 0.000001869 0.000006003 0.000016513 6 1 -0.000013520 -0.000000864 0.000019927 7 1 0.000005568 0.000007946 -0.000032526 8 1 0.000004645 -0.000006533 -0.000021685 9 6 0.000321285 0.000101002 0.000016888 10 6 -0.000041272 -0.000188141 0.000278760 11 6 -0.000398149 -0.000231427 -0.000017871 12 6 -0.000215825 0.000263993 -0.000385072 13 1 0.000060116 -0.000011407 -0.000018914 14 1 -0.000038084 0.000031260 -0.000089291 15 1 -0.000014729 0.000060383 0.000041163 16 1 0.000048716 0.000066430 -0.000065704 17 16 -0.000055415 0.000594459 0.000076542 18 8 0.000378877 -0.000397696 0.000218427 19 8 0.000001882 -0.000218562 -0.000060928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594459 RMS 0.000163198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381600 RMS 0.000080085 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= -1.18D-05 DEPred=-9.25D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 1.1823D+00 2.7704D-01 Trust test= 1.27D+00 RLast= 9.23D-02 DXMaxT set to 7.03D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00330 0.01355 0.01613 0.01760 Eigenvalues --- 0.01987 0.02088 0.02118 0.02122 0.02136 Eigenvalues --- 0.02579 0.04396 0.05754 0.06146 0.06765 Eigenvalues --- 0.07128 0.10238 0.11006 0.12004 0.12270 Eigenvalues --- 0.14401 0.15997 0.16002 0.16004 0.16025 Eigenvalues --- 0.19536 0.21758 0.22002 0.22567 0.22831 Eigenvalues --- 0.24256 0.24646 0.32032 0.32317 0.32715 Eigenvalues --- 0.32965 0.33203 0.34341 0.34874 0.34933 Eigenvalues --- 0.34999 0.35046 0.37835 0.41575 0.41686 Eigenvalues --- 0.44533 0.45844 0.46394 0.47472 0.62379 Eigenvalues --- 0.91227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.28588794D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55710 -0.68476 0.11356 0.09041 -0.07630 Iteration 1 RMS(Cart)= 0.01198660 RMS(Int)= 0.00009746 Iteration 2 RMS(Cart)= 0.00010441 RMS(Int)= 0.00005062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 -0.00005 -0.00007 0.00030 0.00024 2.63363 R2 2.64549 -0.00005 -0.00019 0.00024 0.00008 2.64557 R3 2.05751 0.00000 -0.00004 0.00008 0.00005 2.05756 R4 2.05751 0.00001 -0.00005 0.00013 0.00007 2.05758 R5 2.66147 0.00003 -0.00019 0.00061 0.00041 2.66188 R6 2.63366 0.00002 -0.00013 0.00037 0.00026 2.63392 R7 2.05938 0.00002 -0.00004 0.00013 0.00009 2.05947 R8 2.65724 0.00005 -0.00027 0.00037 0.00009 2.65732 R9 2.05653 0.00000 -0.00002 0.00008 0.00005 2.05659 R10 2.65526 -0.00003 0.00013 0.00002 0.00010 2.65536 R11 2.81693 -0.00032 0.00063 -0.00026 0.00037 2.81730 R12 2.84427 0.00022 -0.00047 0.00043 -0.00006 2.84422 R13 2.09715 -0.00002 -0.00019 0.00005 -0.00014 2.09700 R14 2.09318 -0.00003 0.00037 0.00013 0.00051 2.09369 R15 3.44377 0.00011 -0.00034 0.00028 -0.00005 3.44372 R16 2.09959 0.00007 -0.00010 0.00007 -0.00004 2.09956 R17 2.10134 0.00008 -0.00004 0.00015 0.00011 2.10145 R18 2.69568 0.00038 -0.00045 0.00050 0.00005 2.69572 R19 3.19170 -0.00023 -0.00042 -0.00037 -0.00077 3.19093 R20 2.76565 0.00012 0.00044 0.00018 0.00062 2.76627 A1 2.09279 0.00000 0.00000 -0.00008 -0.00008 2.09272 A2 2.09557 -0.00001 -0.00003 0.00002 -0.00002 2.09555 A3 2.09482 0.00000 0.00003 0.00006 0.00009 2.09491 A4 2.08708 -0.00002 -0.00012 -0.00019 -0.00030 2.08678 A5 2.10804 0.00001 0.00014 0.00017 0.00028 2.10832 A6 2.08807 0.00000 -0.00001 0.00002 0.00002 2.08809 A7 2.08581 -0.00001 -0.00006 -0.00005 -0.00009 2.08572 A8 2.10849 0.00002 0.00006 0.00017 0.00019 2.10868 A9 2.08888 -0.00001 0.00000 -0.00011 -0.00009 2.08879 A10 2.08979 0.00000 -0.00006 -0.00010 -0.00015 2.08963 A11 2.09633 0.00000 0.00006 0.00007 0.00013 2.09645 A12 2.09707 0.00000 0.00000 0.00003 0.00003 2.09710 A13 2.08128 0.00002 -0.00022 -0.00015 -0.00034 2.08093 A14 2.06112 -0.00013 -0.00119 -0.00085 -0.00190 2.05922 A15 2.14058 0.00011 0.00141 0.00100 0.00225 2.14284 A16 2.08597 -0.00005 0.00008 0.00000 0.00011 2.08608 A17 2.03671 -0.00002 0.00058 -0.00018 0.00054 2.03725 A18 2.16017 0.00007 -0.00062 0.00015 -0.00064 2.15952 A19 1.91265 0.00004 -0.00053 0.00050 0.00000 1.91265 A20 1.94029 0.00000 -0.00126 -0.00081 -0.00201 1.93828 A21 1.97796 -0.00005 0.00280 0.00096 0.00359 1.98155 A22 1.85285 0.00002 -0.00050 0.00029 -0.00023 1.85261 A23 1.87571 -0.00004 0.00026 -0.00041 -0.00012 1.87559 A24 1.89911 0.00004 -0.00091 -0.00056 -0.00140 1.89771 A25 1.95074 0.00005 0.00060 0.00018 0.00084 1.95158 A26 1.92671 0.00010 0.00007 0.00074 0.00085 1.92756 A27 2.00677 -0.00021 -0.00087 -0.00144 -0.00251 2.00426 A28 1.90895 -0.00003 -0.00068 0.00005 -0.00064 1.90831 A29 1.78389 0.00007 0.00003 -0.00034 -0.00024 1.78365 A30 1.87998 0.00003 0.00084 0.00077 0.00168 1.88165 A31 1.68973 0.00010 0.00141 0.00128 0.00253 1.69226 A32 1.88253 -0.00017 -0.00063 -0.00099 -0.00164 1.88089 A33 1.91552 0.00011 -0.00105 0.00051 -0.00050 1.91503 A34 2.05732 0.00000 -0.00130 -0.00048 -0.00191 2.05541 D1 -3.13820 -0.00001 -0.00017 -0.00008 -0.00025 -3.13846 D2 0.00093 -0.00002 0.00033 -0.00076 -0.00043 0.00050 D3 0.00090 0.00000 -0.00028 0.00003 -0.00025 0.00065 D4 3.14003 -0.00001 0.00022 -0.00065 -0.00042 3.13961 D5 0.00359 -0.00001 -0.00071 -0.00052 -0.00123 0.00236 D6 -3.14100 -0.00001 -0.00050 -0.00044 -0.00094 3.14125 D7 -3.13551 -0.00002 -0.00061 -0.00063 -0.00124 -3.13675 D8 0.00308 -0.00002 -0.00039 -0.00055 -0.00094 0.00214 D9 -0.00366 0.00003 0.00088 0.00139 0.00225 -0.00141 D10 3.11681 0.00003 0.00113 0.00144 0.00257 3.11938 D11 3.13547 0.00002 0.00137 0.00071 0.00208 3.13755 D12 -0.02724 0.00002 0.00163 0.00076 0.00239 -0.02485 D13 3.13473 -0.00002 0.00098 -0.00024 0.00073 3.13546 D14 -0.00386 -0.00002 0.00076 -0.00032 0.00044 -0.00343 D15 -0.00539 0.00002 -0.00010 0.00116 0.00106 -0.00434 D16 3.13920 0.00003 -0.00032 0.00109 0.00076 3.13996 D17 0.00263 -0.00001 0.00131 -0.00052 0.00078 0.00342 D18 3.11756 -0.00006 0.00281 -0.00166 0.00114 3.11870 D19 -3.13748 0.00003 0.00022 0.00088 0.00111 -3.13638 D20 -0.02255 -0.00002 0.00172 -0.00025 0.00146 -0.02109 D21 0.00188 -0.00001 -0.00168 -0.00074 -0.00241 -0.00053 D22 -3.11106 0.00004 -0.00331 0.00048 -0.00281 -3.11387 D23 -3.11759 -0.00001 -0.00191 -0.00077 -0.00268 -3.12027 D24 0.05266 0.00004 -0.00355 0.00045 -0.00309 0.04958 D25 -1.46758 -0.00002 0.01547 0.00681 0.02226 -1.44532 D26 0.57514 0.00003 0.01376 0.00699 0.02078 0.59592 D27 2.72065 0.00004 0.01367 0.00634 0.02004 2.74069 D28 1.65212 -0.00001 0.01571 0.00685 0.02255 1.67467 D29 -2.58834 0.00004 0.01400 0.00703 0.02107 -2.56727 D30 -0.44283 0.00005 0.01392 0.00638 0.02033 -0.42250 D31 0.94205 0.00007 -0.01141 -0.00446 -0.01584 0.92621 D32 -1.18683 0.00001 -0.01100 -0.00518 -0.01620 -1.20303 D33 2.96541 0.00005 -0.01153 -0.00573 -0.01724 2.94817 D34 -2.22745 0.00002 -0.00982 -0.00565 -0.01546 -2.24291 D35 1.92685 -0.00004 -0.00941 -0.00637 -0.01581 1.91104 D36 -0.20409 0.00000 -0.00994 -0.00692 -0.01686 -0.22095 D37 0.83179 0.00000 -0.01103 -0.00608 -0.01712 0.81467 D38 -1.14626 -0.00012 -0.01029 -0.00688 -0.01716 -1.16341 D39 -1.28407 0.00001 -0.01228 -0.00702 -0.01930 -1.30337 D40 3.02107 -0.00010 -0.01155 -0.00782 -0.01934 3.00174 D41 2.99987 -0.00001 -0.01137 -0.00687 -0.01827 2.98161 D42 1.02183 -0.00012 -0.01063 -0.00767 -0.01830 1.00353 D43 0.82041 -0.00002 0.01115 0.00600 0.01711 0.83751 D44 2.93737 -0.00004 0.01143 0.00523 0.01663 2.95400 D45 -1.33557 -0.00003 0.01101 0.00544 0.01645 -1.31912 D46 -1.06805 -0.00002 -0.00094 -0.00014 -0.00098 -1.06903 D47 0.88294 -0.00013 -0.00130 -0.00054 -0.00181 0.88113 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.050756 0.001800 NO RMS Displacement 0.011984 0.001200 NO Predicted change in Energy=-3.587672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883029 -1.023757 0.179686 2 6 0 -1.620699 -1.392255 0.641227 3 6 0 -2.006013 1.128757 -0.480127 4 6 0 -3.078074 0.243375 -0.382689 5 1 0 -3.716019 -1.720967 0.254106 6 1 0 -1.474582 -2.380221 1.074941 7 1 0 -2.160671 2.112098 -0.923796 8 1 0 -4.062273 0.534640 -0.744505 9 6 0 -0.531751 -0.503377 0.550377 10 6 0 -0.728919 0.767663 -0.015342 11 6 0 0.783908 -0.951458 1.089727 12 6 0 0.368238 1.782417 -0.193762 13 1 0 0.813631 -0.782295 2.186041 14 1 0 0.924599 -2.040455 0.942071 15 1 0 0.088916 2.771193 0.228975 16 1 0 0.617372 1.899652 -1.271177 17 16 0 2.205628 -0.073770 0.362201 18 8 0 1.576907 1.486960 0.503930 19 8 0 2.285880 -0.447594 -1.050832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393659 0.000000 3 C 2.416160 2.785929 0.000000 4 C 1.399975 2.418187 1.393812 0.000000 5 H 1.088813 2.155987 3.403550 2.161278 0.000000 6 H 2.150627 1.088823 3.874736 3.402811 2.476374 7 H 3.401921 3.875740 1.089827 2.150943 4.301042 8 H 2.161792 3.405063 2.156636 1.088298 2.490959 9 C 2.436537 1.408604 2.428837 2.812830 3.421968 10 C 2.808454 2.427262 1.406194 2.434821 3.897262 11 C 3.778866 2.485476 3.817773 4.302388 4.641094 12 C 4.311011 3.838179 2.479182 3.779076 5.399579 13 H 4.212963 2.946942 4.325617 4.774488 5.013104 14 H 4.014093 2.643712 4.544782 4.795025 4.702203 15 H 4.820429 4.519628 2.754841 4.098027 5.887077 16 H 4.785826 4.416209 2.846434 4.145961 5.849244 17 S 5.179789 4.056728 4.460214 5.345367 6.147427 18 O 5.128339 4.305045 3.732826 4.899127 6.194213 19 O 5.344507 4.360826 4.607703 5.449390 6.272730 6 7 8 9 10 6 H 0.000000 7 H 4.964534 0.000000 8 H 4.301504 2.477218 0.000000 9 C 2.164865 3.415740 3.901125 0.000000 10 C 3.413781 2.163957 3.420121 1.405153 0.000000 11 C 2.672519 4.702148 5.390581 1.490850 2.542676 12 C 4.725796 2.652739 4.635698 2.566823 1.505096 13 H 3.003969 5.186046 5.839251 2.136176 3.102889 14 H 2.426760 5.499460 5.860422 2.153367 3.396512 15 H 5.449518 2.612266 4.814790 3.348334 2.177769 16 H 5.310165 2.807727 4.903031 3.226932 2.161254 17 S 4.401325 5.049394 6.393867 2.777268 3.076055 18 O 4.959105 4.049529 5.853704 2.900007 2.470600 19 O 4.732339 5.132249 6.430992 3.241300 3.411466 11 12 13 14 15 11 C 0.000000 12 C 3.048639 0.000000 13 H 1.109686 3.526979 0.000000 14 H 1.107932 4.026662 1.772779 0.000000 15 H 3.883560 1.111038 4.120994 4.935467 0.000000 16 H 3.705460 1.112041 4.379922 4.529603 1.813645 17 S 1.822339 2.670304 2.401262 2.417672 3.548525 18 O 2.630188 1.426516 2.926022 3.613881 1.984684 19 O 2.663042 3.063473 3.571679 2.891705 4.101847 16 17 18 19 16 H 0.000000 17 S 3.014113 0.000000 18 O 2.059618 1.688566 0.000000 19 O 2.888258 1.463847 2.581168 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 2.955217 -0.860007 0.131295 2 6 0 1.716532 -1.443432 -0.128635 3 6 0 1.914589 1.320377 0.160399 4 6 0 3.056099 0.528882 0.275308 5 1 0 3.843011 -1.483410 0.224593 6 1 0 1.643949 -2.524443 -0.236710 7 1 0 1.996373 2.400652 0.278878 8 1 0 4.021576 0.988118 0.478651 9 6 0 0.557709 -0.651866 -0.249947 10 6 0 0.660464 0.741909 -0.104041 11 6 0 -0.729475 -1.338468 -0.557142 12 6 0 -0.514869 1.679051 -0.179356 13 1 0 -0.806200 -1.513298 -1.650281 14 1 0 -0.770681 -2.338287 -0.081563 15 1 0 -0.335058 2.510272 -0.894300 16 1 0 -0.741244 2.099590 0.824904 17 16 0 -2.199856 -0.388506 -0.050710 18 8 0 -1.713446 1.097163 -0.689028 19 8 0 -2.205506 -0.319884 1.411516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1438649 0.7384740 0.6172898 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 343.1979974748 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001259 0.000785 0.000169 Ang= 0.17 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) = -0.780043752402E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 0.000178991 0.000042719 -0.000028899 2 6 -0.000115213 0.000078801 -0.000048203 3 6 -0.000083281 -0.000094641 0.000033466 4 6 0.000120478 -0.000028435 0.000026723 5 1 0.000020315 0.000021025 0.000011958 6 1 -0.000002875 0.000018669 -0.000002945 7 1 0.000007070 -0.000010647 -0.000003670 8 1 0.000028702 -0.000010938 -0.000001720 9 6 0.000222859 0.000083129 0.000012064 10 6 -0.000072273 -0.000271431 0.000289720 11 6 -0.000423984 -0.000201097 -0.000030374 12 6 -0.000222819 0.000288897 -0.000387973 13 1 0.000048434 0.000025694 -0.000004084 14 1 -0.000024493 0.000031738 -0.000078393 15 1 -0.000045508 0.000044202 0.000050044 16 1 0.000039576 0.000014899 -0.000025903 17 16 -0.000022544 0.000380206 -0.000012906 18 8 0.000357146 -0.000286032 0.000155450 19 8 -0.000010581 -0.000126759 0.000045646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423984 RMS 0.000147086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348404 RMS 0.000078419 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= -5.11D-06 DEPred=-3.59D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 1.1823D+00 2.5535D-01 Trust test= 1.42D+00 RLast= 8.51D-02 DXMaxT set to 7.03D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00254 0.01462 0.01612 0.01727 Eigenvalues --- 0.01974 0.02078 0.02119 0.02122 0.02135 Eigenvalues --- 0.02520 0.04362 0.05490 0.05985 0.06778 Eigenvalues --- 0.07166 0.10271 0.10977 0.11888 0.12129 Eigenvalues --- 0.14064 0.15991 0.16001 0.16003 0.16024 Eigenvalues --- 0.19540 0.21670 0.22001 0.22514 0.22866 Eigenvalues --- 0.24370 0.24671 0.31758 0.32263 0.32799 Eigenvalues --- 0.32929 0.33209 0.34337 0.34871 0.34932 Eigenvalues --- 0.35001 0.35039 0.37784 0.40499 0.41582 Eigenvalues --- 0.44116 0.45355 0.45856 0.46564 0.66138 Eigenvalues --- 0.91596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.10434749D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11324 -0.80492 -0.96030 0.46192 0.19006 Iteration 1 RMS(Cart)= 0.00844876 RMS(Int)= 0.00005224 Iteration 2 RMS(Cart)= 0.00005444 RMS(Int)= 0.00002635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 -0.00023 -0.00025 -0.00014 -0.00039 2.63324 R2 2.64557 -0.00015 -0.00033 0.00009 -0.00025 2.64532 R3 2.05756 -0.00003 -0.00004 0.00001 -0.00004 2.05752 R4 2.05758 -0.00002 -0.00002 0.00003 0.00002 2.05759 R5 2.66188 -0.00009 -0.00004 0.00034 0.00030 2.66217 R6 2.63392 -0.00017 -0.00013 -0.00017 -0.00030 2.63362 R7 2.05947 -0.00001 0.00010 -0.00005 0.00005 2.05952 R8 2.65732 -0.00006 -0.00011 0.00011 0.00000 2.65733 R9 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R10 2.65536 -0.00014 -0.00030 -0.00007 -0.00035 2.65501 R11 2.81730 -0.00034 -0.00074 0.00011 -0.00063 2.81667 R12 2.84422 0.00017 0.00014 0.00001 0.00016 2.84438 R13 2.09700 0.00000 -0.00004 -0.00010 -0.00013 2.09687 R14 2.09369 -0.00002 0.00033 0.00006 0.00039 2.09408 R15 3.44372 0.00011 0.00014 0.00068 0.00081 3.44453 R16 2.09956 0.00007 0.00024 -0.00009 0.00015 2.09970 R17 2.10145 0.00004 0.00009 -0.00018 -0.00009 2.10136 R18 2.69572 0.00035 0.00083 0.00020 0.00104 2.69676 R19 3.19093 -0.00014 -0.00109 -0.00065 -0.00175 3.18918 R20 2.76627 -0.00001 0.00047 -0.00013 0.00034 2.76661 A1 2.09272 0.00002 -0.00006 0.00002 -0.00004 2.09267 A2 2.09555 -0.00001 -0.00011 0.00006 -0.00005 2.09551 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.08678 0.00000 -0.00034 0.00007 -0.00027 2.08651 A5 2.10832 0.00001 0.00031 0.00001 0.00033 2.10865 A6 2.08809 -0.00001 0.00003 -0.00008 -0.00006 2.08803 A7 2.08572 0.00000 -0.00020 0.00011 -0.00010 2.08561 A8 2.10868 0.00000 0.00026 -0.00003 0.00025 2.10893 A9 2.08879 -0.00001 -0.00006 -0.00008 -0.00014 2.08865 A10 2.08963 0.00000 -0.00019 0.00004 -0.00016 2.08947 A11 2.09645 0.00000 0.00025 -0.00009 0.00017 2.09662 A12 2.09710 0.00000 -0.00006 0.00005 -0.00001 2.09709 A13 2.08093 0.00000 -0.00025 -0.00013 -0.00040 2.08054 A14 2.05922 -0.00010 -0.00203 0.00015 -0.00195 2.05727 A15 2.14284 0.00010 0.00231 -0.00001 0.00237 2.14521 A16 2.08608 -0.00003 -0.00006 0.00010 0.00002 2.08611 A17 2.03725 -0.00007 -0.00001 -0.00039 -0.00047 2.03679 A18 2.15952 0.00011 0.00003 0.00030 0.00042 2.15995 A19 1.91265 0.00003 0.00096 0.00001 0.00097 1.91362 A20 1.93828 0.00000 -0.00191 0.00015 -0.00179 1.93649 A21 1.98155 -0.00005 0.00230 -0.00012 0.00224 1.98379 A22 1.85261 0.00003 0.00027 0.00024 0.00052 1.85313 A23 1.87559 -0.00003 -0.00048 -0.00001 -0.00051 1.87508 A24 1.89771 0.00002 -0.00124 -0.00024 -0.00151 1.89620 A25 1.95158 0.00002 0.00032 -0.00022 0.00007 1.95166 A26 1.92756 0.00007 0.00150 -0.00013 0.00134 1.92890 A27 2.00426 -0.00020 -0.00222 0.00008 -0.00203 2.00223 A28 1.90831 0.00000 -0.00022 0.00038 0.00016 1.90847 A29 1.78365 0.00008 0.00005 -0.00006 -0.00006 1.78359 A30 1.88165 0.00003 0.00050 -0.00002 0.00047 1.88212 A31 1.69226 0.00008 0.00318 0.00043 0.00367 1.69593 A32 1.88089 -0.00014 -0.00203 -0.00058 -0.00261 1.87828 A33 1.91503 0.00007 0.00083 0.00042 0.00125 1.91628 A34 2.05541 -0.00002 0.00019 0.00056 0.00087 2.05628 D1 -3.13846 0.00000 -0.00013 -0.00015 -0.00027 -3.13873 D2 0.00050 -0.00001 -0.00050 -0.00012 -0.00062 -0.00012 D3 0.00065 0.00001 0.00029 -0.00021 0.00008 0.00073 D4 3.13961 0.00000 -0.00008 -0.00018 -0.00027 3.13934 D5 0.00236 0.00000 -0.00111 0.00027 -0.00085 0.00151 D6 3.14125 0.00000 -0.00090 -0.00001 -0.00091 3.14034 D7 -3.13675 -0.00001 -0.00152 0.00033 -0.00120 -3.13794 D8 0.00214 -0.00001 -0.00131 0.00005 -0.00126 0.00088 D9 -0.00141 0.00001 0.00229 -0.00031 0.00198 0.00057 D10 3.11938 0.00002 0.00385 -0.00032 0.00353 3.12291 D11 3.13755 0.00000 0.00192 -0.00029 0.00163 3.13918 D12 -0.02485 0.00001 0.00348 -0.00030 0.00318 -0.02167 D13 3.13546 -0.00002 0.00031 0.00014 0.00044 3.13590 D14 -0.00343 -0.00001 0.00009 0.00042 0.00050 -0.00292 D15 -0.00434 0.00001 0.00091 0.00003 0.00094 -0.00340 D16 3.13996 0.00002 0.00070 0.00030 0.00100 3.14096 D17 0.00342 -0.00001 0.00089 -0.00047 0.00043 0.00385 D18 3.11870 -0.00005 -0.00027 -0.00003 -0.00030 3.11840 D19 -3.13638 0.00002 0.00150 -0.00058 0.00093 -3.13545 D20 -0.02109 -0.00003 0.00034 -0.00014 0.00020 -0.02090 D21 -0.00053 0.00000 -0.00247 0.00060 -0.00187 -0.00240 D22 -3.11387 0.00005 -0.00120 0.00014 -0.00107 -3.11494 D23 -3.12027 -0.00001 -0.00404 0.00061 -0.00345 -3.12372 D24 0.04958 0.00004 -0.00278 0.00015 -0.00265 0.04693 D25 -1.44532 -0.00003 0.01577 -0.00006 0.01572 -1.42960 D26 0.59592 0.00003 0.01557 0.00032 0.01588 0.61180 D27 2.74069 0.00002 0.01417 0.00002 0.01418 2.75488 D28 1.67467 -0.00002 0.01735 -0.00007 0.01730 1.69197 D29 -2.56727 0.00003 0.01716 0.00031 0.01746 -2.54981 D30 -0.42250 0.00003 0.01575 0.00001 0.01576 -0.40673 D31 0.92621 0.00005 -0.00731 0.00040 -0.00693 0.91928 D32 -1.20303 -0.00001 -0.00831 0.00016 -0.00814 -1.21116 D33 2.94817 0.00004 -0.00852 0.00023 -0.00831 2.93986 D34 -2.24291 0.00001 -0.00854 0.00086 -0.00770 -2.25061 D35 1.91104 -0.00006 -0.00953 0.00062 -0.00891 1.90213 D36 -0.22095 0.00000 -0.00975 0.00068 -0.00909 -0.23004 D37 0.81467 0.00000 -0.01479 -0.00052 -0.01529 0.79938 D38 -1.16341 -0.00007 -0.01642 -0.00099 -0.01740 -1.18081 D39 -1.30337 0.00001 -0.01715 -0.00044 -0.01758 -1.32095 D40 3.00174 -0.00006 -0.01878 -0.00091 -0.01969 2.98204 D41 2.98161 -0.00001 -0.01659 -0.00060 -0.01717 2.96444 D42 1.00353 -0.00009 -0.01822 -0.00106 -0.01928 0.98424 D43 0.83751 -0.00005 0.00808 -0.00129 0.00679 0.84431 D44 2.95400 -0.00007 0.00732 -0.00156 0.00576 2.95976 D45 -1.31912 -0.00002 0.00729 -0.00117 0.00610 -1.31302 D46 -1.06903 0.00001 0.00308 0.00114 0.00416 -1.06487 D47 0.88113 -0.00008 0.00244 0.00081 0.00324 0.88437 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.040239 0.001800 NO RMS Displacement 0.008450 0.001200 NO Predicted change in Energy=-1.649910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884494 -1.021937 0.183862 2 6 0 -1.621946 -1.390125 0.644422 3 6 0 -2.007315 1.128768 -0.480271 4 6 0 -3.079533 0.244064 -0.380723 5 1 0 -3.717780 -1.718459 0.261080 6 1 0 -1.476121 -2.377276 1.080105 7 1 0 -2.162024 2.111507 -0.925318 8 1 0 -4.063751 0.535004 -0.742658 9 6 0 -0.532086 -0.502500 0.549890 10 6 0 -0.729761 0.767944 -0.016538 11 6 0 0.783447 -0.954813 1.085075 12 6 0 0.367097 1.782594 -0.198077 13 1 0 0.811638 -0.801985 2.183753 14 1 0 0.925655 -2.041440 0.920778 15 1 0 0.085538 2.773968 0.217228 16 1 0 0.621519 1.893067 -1.274922 17 16 0 2.207229 -0.066618 0.373432 18 8 0 1.572413 1.491257 0.508213 19 8 0 2.303323 -0.442412 -1.038277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393451 0.000000 3 C 2.415791 2.785366 0.000000 4 C 1.399840 2.417861 1.393651 0.000000 5 H 1.088794 2.155754 3.403233 2.161196 0.000000 6 H 2.150281 1.088831 3.874182 3.402406 2.475859 7 H 3.401575 3.875202 1.089852 2.150756 4.300762 8 H 2.161747 3.404779 2.156463 1.088269 2.491041 9 C 2.436722 1.408762 2.428697 2.812985 3.422078 10 C 2.808328 2.426957 1.406196 2.434853 3.897118 11 C 3.777629 2.483865 3.818373 4.302148 4.639307 12 C 4.310929 3.838260 2.478901 3.778847 5.399483 13 H 4.208246 2.939011 4.332589 4.776187 5.005220 14 H 4.012439 2.644022 4.540426 4.791550 4.701170 15 H 4.819865 4.520804 2.751949 4.095807 5.886345 16 H 4.787215 4.415469 2.850682 4.149288 5.850807 17 S 5.184035 4.060504 4.463198 5.349311 6.151986 18 O 5.126926 4.304050 3.731347 4.897581 6.192697 19 O 5.361242 4.374628 4.621859 5.466147 6.290493 6 7 8 9 10 6 H 0.000000 7 H 4.964006 0.000000 8 H 4.301124 2.476952 0.000000 9 C 2.164975 3.415548 3.901250 0.000000 10 C 3.413515 2.163890 3.420088 1.404970 0.000000 11 C 2.670032 4.703169 5.390314 1.490516 2.543863 12 C 4.726068 2.652077 4.635241 2.567029 1.505180 13 H 2.988883 5.195904 5.841305 2.136538 3.111569 14 H 2.430370 5.494433 5.856556 2.151953 3.392874 15 H 5.451482 2.606876 4.811542 3.350727 2.177956 16 H 5.308679 2.813903 4.907076 3.224823 2.162265 17 S 4.405178 5.051866 6.397874 2.779384 3.078064 18 O 4.958444 4.047931 5.851961 2.899262 2.469525 19 O 4.745043 5.145345 6.448439 3.250450 3.421770 11 12 13 14 15 11 C 0.000000 12 C 3.051758 0.000000 13 H 1.109615 3.542708 0.000000 14 H 1.108139 4.023314 1.773233 0.000000 15 H 3.891536 1.111116 4.145104 4.938515 0.000000 16 H 3.702192 1.111993 4.388836 4.515965 1.813774 17 S 1.822768 2.670635 2.401188 2.417011 3.548930 18 O 2.634103 1.427064 2.940267 3.615032 1.985150 19 O 2.661052 3.066848 3.568738 2.879714 4.103653 16 17 18 19 16 H 0.000000 17 S 3.011961 0.000000 18 O 2.060393 1.687641 0.000000 19 O 2.887720 1.464027 2.581654 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 2.957610 -0.860235 0.129159 2 6 0 1.718507 -1.443453 -0.128102 3 6 0 1.917122 1.319774 0.160674 4 6 0 3.058759 0.528458 0.273570 5 1 0 3.845631 -1.483681 0.219744 6 1 0 1.646002 -2.524423 -0.236725 7 1 0 1.999141 2.400069 0.279049 8 1 0 4.024448 0.987714 0.475702 9 6 0 0.558895 -0.652196 -0.245677 10 6 0 0.662339 0.741472 -0.101000 11 6 0 -0.727910 -1.341974 -0.545636 12 6 0 -0.512656 1.679378 -0.173718 13 1 0 -0.802632 -1.534468 -1.635869 14 1 0 -0.769943 -2.333898 -0.053403 15 1 0 -0.331193 2.514488 -0.883817 16 1 0 -0.742925 2.094354 0.831916 17 16 0 -2.201340 -0.386328 -0.057550 18 8 0 -1.708919 1.098298 -0.691221 19 8 0 -2.221466 -0.319078 1.404794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1474865 0.7372054 0.6159220 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 343.1299507372 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000274 0.000590 0.000228 Ang= 0.08 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) = -0.780079493755E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070470 -0.000060167 0.000049734 2 6 -0.000087833 0.000006881 -0.000025276 3 6 -0.000089712 0.000016931 -0.000027053 4 6 0.000029667 0.000075538 -0.000037268 5 1 -0.000004324 0.000003098 -0.000005704 6 1 0.000017617 0.000002419 -0.000005179 7 1 0.000004900 0.000001863 0.000009074 8 1 -0.000002432 -0.000006150 0.000008106 9 6 0.000053806 0.000054906 -0.000037183 10 6 0.000066045 -0.000151889 0.000119142 11 6 -0.000094241 -0.000021283 0.000035978 12 6 0.000010145 0.000074306 -0.000094813 13 1 -0.000005264 0.000015809 -0.000012699 14 1 0.000016954 0.000014100 -0.000021844 15 1 -0.000004488 -0.000009501 0.000017849 16 1 -0.000000127 -0.000031824 0.000022708 17 16 -0.000018993 0.000125965 -0.000086717 18 8 0.000050923 -0.000110529 0.000013017 19 8 -0.000013114 -0.000000472 0.000078127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151889 RMS 0.000052923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117657 RMS 0.000024216 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 10 11 12 13 14 15 16 DE= -3.57D-06 DEPred=-1.65D-06 R= 2.17D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 1.1823D+00 1.9256D-01 Trust test= 2.17D+00 RLast= 6.42D-02 DXMaxT set to 7.03D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00306 0.01385 0.01612 0.01711 Eigenvalues --- 0.01971 0.02081 0.02117 0.02122 0.02130 Eigenvalues --- 0.02468 0.04306 0.05225 0.05974 0.06741 Eigenvalues --- 0.07131 0.10220 0.10961 0.11668 0.12045 Eigenvalues --- 0.13694 0.16001 0.16002 0.16012 0.16025 Eigenvalues --- 0.19563 0.21340 0.22002 0.22527 0.22775 Eigenvalues --- 0.23979 0.24715 0.31242 0.32268 0.32777 Eigenvalues --- 0.32807 0.33214 0.34335 0.34868 0.34931 Eigenvalues --- 0.34999 0.35040 0.37287 0.38405 0.41706 Eigenvalues --- 0.43121 0.45382 0.45878 0.46732 0.59908 Eigenvalues --- 0.91836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.05061466D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06512 0.10876 -0.29806 0.16307 -0.03890 Iteration 1 RMS(Cart)= 0.00261146 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 0.00003 -0.00019 -0.00016 2.63308 R2 2.64532 0.00005 0.00005 0.00008 0.00012 2.64544 R3 2.05752 0.00000 0.00001 -0.00001 0.00000 2.05752 R4 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R5 2.66217 0.00001 0.00013 -0.00002 0.00011 2.66228 R6 2.63362 -0.00005 0.00005 -0.00017 -0.00012 2.63349 R7 2.05952 0.00000 0.00003 -0.00003 -0.00001 2.05952 R8 2.65733 0.00006 0.00008 0.00008 0.00015 2.65748 R9 2.05653 0.00000 0.00001 -0.00002 -0.00001 2.05652 R10 2.65501 -0.00010 -0.00004 -0.00020 -0.00025 2.65476 R11 2.81667 -0.00006 -0.00007 -0.00004 -0.00011 2.81656 R12 2.84438 0.00003 0.00010 0.00001 0.00010 2.84448 R13 2.09687 -0.00001 0.00002 -0.00005 -0.00003 2.09683 R14 2.09408 -0.00001 0.00005 0.00001 0.00006 2.09414 R15 3.44453 0.00003 0.00009 0.00009 0.00018 3.44471 R16 2.09970 0.00000 0.00002 -0.00003 -0.00001 2.09969 R17 2.10136 -0.00003 0.00002 -0.00012 -0.00009 2.10127 R18 2.69676 0.00000 0.00012 -0.00003 0.00009 2.69685 R19 3.18918 -0.00012 -0.00008 -0.00018 -0.00025 3.18892 R20 2.76661 -0.00008 0.00005 -0.00004 0.00002 2.76663 A1 2.09267 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09551 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00005 2.09495 A4 2.08651 0.00002 -0.00004 0.00011 0.00007 2.08658 A5 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00012 2.08791 A7 2.08561 0.00001 -0.00001 0.00008 0.00008 2.08569 A8 2.10893 -0.00002 0.00003 -0.00008 -0.00005 2.10888 A9 2.08865 0.00000 -0.00002 0.00000 -0.00003 2.08862 A10 2.08947 -0.00001 -0.00003 -0.00001 -0.00004 2.08943 A11 2.09662 0.00000 0.00002 -0.00005 -0.00003 2.09659 A12 2.09709 0.00001 0.00001 0.00007 0.00007 2.09716 A13 2.08054 0.00000 -0.00005 -0.00004 -0.00009 2.08045 A14 2.05727 0.00001 -0.00024 -0.00003 -0.00027 2.05700 A15 2.14521 -0.00001 0.00029 0.00007 0.00036 2.14557 A16 2.08611 0.00002 0.00002 0.00009 0.00011 2.08622 A17 2.03679 -0.00005 -0.00005 -0.00009 -0.00013 2.03666 A18 2.15995 0.00003 0.00002 -0.00001 0.00000 2.15995 A19 1.91362 0.00000 0.00011 -0.00016 -0.00005 1.91357 A20 1.93649 0.00001 -0.00024 0.00000 -0.00023 1.93626 A21 1.98379 0.00000 0.00031 0.00027 0.00057 1.98437 A22 1.85313 0.00001 0.00009 0.00015 0.00024 1.85337 A23 1.87508 0.00000 -0.00012 0.00004 -0.00008 1.87500 A24 1.89620 -0.00002 -0.00017 -0.00030 -0.00047 1.89574 A25 1.95166 0.00000 0.00010 0.00010 0.00020 1.95185 A26 1.92890 -0.00001 0.00017 -0.00018 -0.00001 1.92889 A27 2.00223 -0.00002 -0.00052 -0.00028 -0.00081 2.00142 A28 1.90847 0.00002 0.00004 0.00024 0.00028 1.90875 A29 1.78359 0.00000 -0.00007 0.00006 -0.00001 1.78358 A30 1.88212 0.00001 0.00028 0.00011 0.00040 1.88251 A31 1.69593 0.00002 0.00033 0.00018 0.00051 1.69644 A32 1.87828 -0.00003 -0.00031 -0.00019 -0.00049 1.87779 A33 1.91628 0.00002 0.00010 -0.00018 -0.00008 1.91620 A34 2.05628 -0.00001 -0.00029 -0.00040 -0.00071 2.05557 D1 -3.13873 0.00000 -0.00005 -0.00005 -0.00010 -3.13883 D2 -0.00012 0.00000 -0.00020 0.00008 -0.00012 -0.00024 D3 0.00073 0.00000 -0.00001 -0.00006 -0.00007 0.00067 D4 3.13934 0.00000 -0.00016 0.00007 -0.00009 3.13925 D5 0.00151 0.00000 -0.00010 0.00015 0.00005 0.00156 D6 3.14034 0.00000 -0.00009 0.00023 0.00014 3.14048 D7 -3.13794 0.00000 -0.00014 0.00016 0.00001 -3.13793 D8 0.00088 0.00000 -0.00013 0.00023 0.00010 0.00098 D9 0.00057 -0.00001 0.00032 -0.00028 0.00004 0.00061 D10 3.12291 -0.00001 0.00035 -0.00055 -0.00020 3.12271 D11 3.13918 -0.00001 0.00017 -0.00015 0.00002 3.13919 D12 -0.02167 -0.00001 0.00020 -0.00042 -0.00022 -0.02189 D13 3.13590 0.00000 -0.00003 0.00022 0.00019 3.13609 D14 -0.00292 0.00000 -0.00004 0.00014 0.00010 -0.00282 D15 -0.00340 0.00000 0.00028 -0.00017 0.00011 -0.00329 D16 3.14096 0.00000 0.00027 -0.00025 0.00002 3.14098 D17 0.00385 0.00000 -0.00016 -0.00003 -0.00019 0.00366 D18 3.11840 -0.00001 -0.00053 -0.00032 -0.00085 3.11755 D19 -3.13545 0.00000 0.00015 -0.00042 -0.00027 -3.13572 D20 -0.02090 -0.00001 -0.00023 -0.00071 -0.00094 -0.02183 D21 -0.00240 0.00001 -0.00014 0.00026 0.00012 -0.00228 D22 -3.11494 0.00002 0.00027 0.00056 0.00083 -3.11411 D23 -3.12372 0.00001 -0.00016 0.00054 0.00037 -3.12335 D24 0.04693 0.00002 0.00024 0.00084 0.00109 0.04802 D25 -1.42960 0.00000 0.00227 0.00154 0.00382 -1.42578 D26 0.61180 0.00002 0.00231 0.00163 0.00394 0.61574 D27 2.75488 0.00000 0.00214 0.00143 0.00357 2.75845 D28 1.69197 -0.00001 0.00230 0.00127 0.00357 1.69554 D29 -2.54981 0.00001 0.00234 0.00135 0.00369 -2.54612 D30 -0.40673 0.00000 0.00216 0.00116 0.00332 -0.40341 D31 0.91928 0.00001 -0.00186 -0.00223 -0.00409 0.91519 D32 -1.21116 -0.00001 -0.00211 -0.00247 -0.00458 -1.21574 D33 2.93986 0.00000 -0.00223 -0.00227 -0.00450 2.93536 D34 -2.25061 0.00000 -0.00226 -0.00253 -0.00478 -2.25539 D35 1.90213 -0.00002 -0.00250 -0.00277 -0.00527 1.89686 D36 -0.23004 -0.00001 -0.00263 -0.00257 -0.00519 -0.23523 D37 0.79938 0.00001 -0.00199 -0.00125 -0.00325 0.79613 D38 -1.18081 -0.00001 -0.00215 -0.00108 -0.00323 -1.18404 D39 -1.32095 0.00002 -0.00225 -0.00124 -0.00349 -1.32444 D40 2.98204 0.00000 -0.00240 -0.00107 -0.00347 2.97857 D41 2.96444 0.00001 -0.00221 -0.00129 -0.00350 2.96094 D42 0.98424 -0.00001 -0.00237 -0.00112 -0.00348 0.98076 D43 0.84431 0.00000 0.00239 0.00211 0.00449 0.84880 D44 2.95976 -0.00001 0.00218 0.00212 0.00430 2.96406 D45 -1.31302 0.00001 0.00230 0.00246 0.00476 -1.30826 D46 -1.06487 0.00001 -0.00027 -0.00027 -0.00053 -1.06540 D47 0.88437 -0.00001 -0.00043 -0.00044 -0.00087 0.88350 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010871 0.001800 NO RMS Displacement 0.002611 0.001200 NO Predicted change in Energy=-1.967751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884887 -1.021581 0.184674 2 6 0 -1.622209 -1.390018 0.644425 3 6 0 -2.007832 1.129108 -0.479568 4 6 0 -3.080098 0.244616 -0.379569 5 1 0 -3.718259 -1.717966 0.262224 6 1 0 -1.476224 -2.377229 1.079920 7 1 0 -2.162588 2.112048 -0.924145 8 1 0 -4.064521 0.535764 -0.740762 9 6 0 -0.532160 -0.502588 0.549364 10 6 0 -0.729990 0.767830 -0.016736 11 6 0 0.783300 -0.955486 1.084070 12 6 0 0.367141 1.781990 -0.199791 13 1 0 0.810398 -0.806337 2.183264 14 1 0 0.926472 -2.041438 0.915978 15 1 0 0.084917 2.774851 0.211476 16 1 0 0.623871 1.888361 -1.276450 17 16 0 2.207592 -0.064378 0.376859 18 8 0 1.570559 1.492536 0.510599 19 8 0 2.307566 -0.439474 -1.034775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.415762 2.785329 0.000000 4 C 1.399905 2.417857 1.393585 0.000000 5 H 1.088795 2.155702 3.403181 2.161221 0.000000 6 H 2.150250 1.088831 3.874146 3.402439 2.475878 7 H 3.401592 3.875163 1.089849 2.150742 4.300766 8 H 2.161780 3.404741 2.156443 1.088263 2.491019 9 C 2.436735 1.408820 2.428732 2.813044 3.422107 10 C 2.808227 2.426829 1.406277 2.434832 3.897018 11 C 3.777417 2.483663 3.818496 4.302131 4.639055 12 C 4.310860 3.838209 2.478916 3.778795 5.399411 13 H 4.206641 2.937055 4.333479 4.775832 5.003019 14 H 4.012651 2.644591 4.539828 4.791355 4.701654 15 H 4.820099 4.521930 2.750565 4.094965 5.886605 16 H 4.786860 4.413887 2.852603 4.150382 5.850401 17 S 5.185221 4.061562 4.464042 5.350451 6.153308 18 O 5.126208 4.303579 3.730602 4.896766 6.191979 19 O 5.365396 4.377942 4.625080 5.470301 6.295023 6 7 8 9 10 6 H 0.000000 7 H 4.963968 0.000000 8 H 4.301127 2.477024 0.000000 9 C 2.164953 3.415531 3.901304 0.000000 10 C 3.413344 2.163943 3.420112 1.404838 0.000000 11 C 2.669610 4.703292 5.390288 1.490457 2.543942 12 C 4.725966 2.652010 4.635230 2.566958 1.505232 13 H 2.985584 5.197269 5.840890 2.136435 3.113004 14 H 2.431580 5.493613 5.856344 2.151760 3.392021 15 H 5.453007 2.603886 4.810208 3.352098 2.178138 16 H 5.306424 2.817536 4.908920 3.222831 2.162269 17 S 4.406140 5.052516 6.399113 2.779933 3.078453 18 O 4.958033 4.047057 5.851106 2.898871 2.468969 19 O 4.748041 5.148280 6.452986 3.252311 3.423556 11 12 13 14 15 11 C 0.000000 12 C 3.052091 0.000000 13 H 1.109597 3.546105 0.000000 14 H 1.108172 4.021988 1.773404 0.000000 15 H 3.894172 1.111110 4.152008 4.939754 0.000000 16 H 3.699316 1.111944 4.389283 4.510169 1.813907 17 S 1.822863 2.669992 2.401198 2.416751 3.548848 18 O 2.634664 1.427114 2.942867 3.614989 1.985180 19 O 2.660669 3.065510 3.568175 2.877351 4.101853 16 17 18 19 16 H 0.000000 17 S 3.009118 0.000000 18 O 2.060689 1.687506 0.000000 19 O 2.883063 1.464036 2.581477 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 2.958303 -0.860107 0.128766 2 6 0 1.719097 -1.443547 -0.127042 3 6 0 1.917716 1.319827 0.159965 4 6 0 3.059492 0.528742 0.272269 5 1 0 3.846484 -1.483390 0.218916 6 1 0 1.646526 -2.524574 -0.235061 7 1 0 1.999671 2.400223 0.277428 8 1 0 4.025359 0.988158 0.473149 9 6 0 0.559206 -0.652494 -0.243941 10 6 0 0.662692 0.741122 -0.100093 11 6 0 -0.727483 -1.342918 -0.542618 12 6 0 -0.512611 1.678853 -0.171150 13 1 0 -0.801143 -1.539367 -1.632200 14 1 0 -0.770151 -2.332947 -0.046567 15 1 0 -0.330812 2.516432 -0.878239 16 1 0 -0.744546 2.090032 0.835606 17 16 0 -2.201756 -0.385891 -0.059455 18 8 0 -1.707378 1.098138 -0.692642 19 8 0 -2.225343 -0.317784 1.402806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489595 0.7369099 0.6156134 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 343.1235165713 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 0.000152 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081820525E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.000034551 -0.000042584 0.000031776 2 6 -0.000068299 -0.000013422 -0.000009179 3 6 -0.000059330 0.000010217 -0.000008714 4 6 0.000017460 0.000054396 -0.000022221 5 1 -0.000006041 0.000002858 -0.000005969 6 1 0.000011747 -0.000002279 -0.000004185 7 1 0.000006282 -0.000001588 0.000004363 8 1 -0.000003928 -0.000006445 0.000005826 9 6 0.000023746 0.000033317 -0.000013368 10 6 0.000035094 -0.000048071 0.000016216 11 6 -0.000018116 -0.000014922 0.000026110 12 6 -0.000005999 0.000040438 -0.000007025 13 1 -0.000005144 0.000006418 -0.000007359 14 1 0.000010058 0.000005520 -0.000005204 15 1 0.000000211 -0.000015489 0.000001852 16 1 0.000000670 -0.000014338 0.000008497 17 16 -0.000002614 0.000052303 -0.000028275 18 8 0.000033583 -0.000056445 -0.000020485 19 8 -0.000003931 0.000010113 0.000037345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068299 RMS 0.000025131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059072 RMS 0.000011985 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= -2.33D-07 DEPred=-1.97D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.88D-02 DXMaxT set to 7.03D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00286 0.01149 0.01611 0.01778 Eigenvalues --- 0.01984 0.02079 0.02118 0.02123 0.02132 Eigenvalues --- 0.02472 0.04341 0.05185 0.05998 0.06583 Eigenvalues --- 0.07002 0.10130 0.10953 0.11470 0.12007 Eigenvalues --- 0.12758 0.15898 0.16001 0.16003 0.16038 Eigenvalues --- 0.19642 0.21295 0.22000 0.22181 0.22663 Eigenvalues --- 0.23292 0.24599 0.29296 0.32234 0.32670 Eigenvalues --- 0.32824 0.33217 0.34148 0.34872 0.34931 Eigenvalues --- 0.34998 0.35047 0.37131 0.38259 0.41600 Eigenvalues --- 0.43065 0.43867 0.45854 0.46296 0.59880 Eigenvalues --- 0.90834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.03763924D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32300 -0.26321 -0.17762 0.13137 -0.01354 Iteration 1 RMS(Cart)= 0.00037488 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 -0.00010 -0.00002 -0.00012 2.63296 R2 2.64544 0.00004 0.00001 0.00012 0.00013 2.64557 R3 2.05752 0.00000 -0.00001 0.00002 0.00001 2.05753 R4 2.05759 0.00000 -0.00001 0.00001 0.00001 2.05760 R5 2.66228 0.00004 0.00000 0.00012 0.00013 2.66241 R6 2.63349 -0.00002 -0.00009 0.00000 -0.00009 2.63340 R7 2.05952 0.00000 -0.00001 0.00000 -0.00001 2.05950 R8 2.65748 0.00004 0.00003 0.00012 0.00015 2.65763 R9 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R10 2.65476 -0.00002 -0.00011 -0.00002 -0.00012 2.65464 R11 2.81656 0.00001 -0.00009 0.00002 -0.00007 2.81648 R12 2.84448 0.00001 0.00003 0.00004 0.00007 2.84455 R13 2.09683 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R14 2.09414 0.00000 -0.00001 -0.00001 -0.00002 2.09412 R15 3.44471 0.00002 0.00011 0.00009 0.00020 3.44491 R16 2.09969 -0.00001 0.00001 -0.00005 -0.00004 2.09965 R17 2.10127 -0.00001 -0.00005 -0.00001 -0.00006 2.10121 R18 2.69685 0.00000 0.00007 0.00001 0.00009 2.69694 R19 3.18892 -0.00006 -0.00013 -0.00023 -0.00036 3.18856 R20 2.76663 -0.00004 -0.00004 -0.00003 -0.00007 2.76656 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00002 -0.00006 -0.00008 2.09487 A4 2.08658 0.00001 0.00004 0.00007 0.00011 2.08669 A5 2.10870 0.00000 0.00001 0.00000 0.00000 2.10870 A6 2.08791 -0.00001 -0.00005 -0.00007 -0.00011 2.08779 A7 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A8 2.10888 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A9 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A10 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08943 A11 2.09659 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A12 2.09716 0.00001 0.00002 0.00006 0.00008 2.09725 A13 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A14 2.05700 0.00001 0.00000 0.00002 0.00001 2.05701 A15 2.14557 -0.00001 0.00002 -0.00003 0.00001 2.14557 A16 2.08622 0.00001 0.00003 0.00001 0.00003 2.08625 A17 2.03666 -0.00001 -0.00011 -0.00003 -0.00016 2.03650 A18 2.15995 0.00000 0.00008 0.00003 0.00012 2.16007 A19 1.91357 -0.00001 0.00003 -0.00004 -0.00001 1.91356 A20 1.93626 0.00001 0.00003 0.00004 0.00006 1.93632 A21 1.98437 0.00000 -0.00004 0.00002 -0.00001 1.98436 A22 1.85337 0.00000 0.00012 0.00004 0.00016 1.85353 A23 1.87500 0.00000 -0.00003 0.00004 0.00001 1.87501 A24 1.89574 -0.00001 -0.00009 -0.00011 -0.00021 1.89553 A25 1.95185 0.00000 -0.00002 -0.00003 -0.00005 1.95180 A26 1.92889 -0.00001 -0.00002 -0.00002 -0.00004 1.92885 A27 2.00142 0.00000 -0.00011 0.00012 0.00003 2.00145 A28 1.90875 0.00001 0.00015 0.00008 0.00023 1.90898 A29 1.78358 0.00000 0.00002 -0.00005 -0.00003 1.78354 A30 1.88251 0.00000 -0.00002 -0.00009 -0.00012 1.88240 A31 1.69644 0.00000 0.00011 0.00014 0.00026 1.69670 A32 1.87779 -0.00001 -0.00014 -0.00005 -0.00019 1.87760 A33 1.91620 0.00000 0.00010 0.00006 0.00016 1.91636 A34 2.05557 0.00001 0.00003 0.00026 0.00030 2.05586 D1 -3.13883 0.00000 -0.00002 0.00005 0.00002 -3.13880 D2 -0.00024 0.00000 -0.00002 -0.00003 -0.00005 -0.00029 D3 0.00067 0.00000 0.00000 0.00002 0.00002 0.00069 D4 3.13925 0.00000 0.00001 -0.00006 -0.00005 3.13920 D5 0.00156 0.00000 0.00009 0.00006 0.00014 0.00171 D6 3.14048 0.00000 0.00008 0.00008 0.00016 3.14063 D7 -3.13793 0.00000 0.00006 0.00009 0.00015 -3.13778 D8 0.00098 0.00000 0.00005 0.00010 0.00016 0.00114 D9 0.00061 -0.00001 -0.00010 -0.00011 -0.00021 0.00040 D10 3.12271 -0.00001 -0.00011 -0.00026 -0.00037 3.12234 D11 3.13919 -0.00001 -0.00010 -0.00019 -0.00028 3.13891 D12 -0.02189 -0.00001 -0.00011 -0.00034 -0.00044 -0.02233 D13 3.13609 0.00000 0.00003 -0.00008 -0.00005 3.13604 D14 -0.00282 0.00000 0.00003 -0.00010 -0.00006 -0.00288 D15 -0.00329 0.00000 -0.00004 0.00006 0.00002 -0.00327 D16 3.14098 0.00000 -0.00003 0.00004 0.00001 3.14099 D17 0.00366 0.00000 -0.00009 -0.00020 -0.00029 0.00337 D18 3.11755 0.00000 -0.00033 0.00001 -0.00032 3.11723 D19 -3.13572 0.00000 -0.00015 -0.00006 -0.00021 -3.13593 D20 -0.02183 0.00000 -0.00039 0.00015 -0.00024 -0.02207 D21 -0.00228 0.00001 0.00015 0.00022 0.00037 -0.00191 D22 -3.11411 0.00001 0.00041 0.00000 0.00041 -3.11369 D23 -3.12335 0.00001 0.00016 0.00038 0.00054 -3.12280 D24 0.04802 0.00001 0.00043 0.00016 0.00058 0.04860 D25 -1.42578 0.00000 -0.00008 0.00000 -0.00008 -1.42587 D26 0.61574 0.00001 0.00010 0.00005 0.00015 0.61589 D27 2.75845 0.00000 -0.00004 -0.00004 -0.00008 2.75837 D28 1.69554 0.00000 -0.00009 -0.00016 -0.00025 1.69529 D29 -2.54612 0.00000 0.00009 -0.00011 -0.00002 -2.54614 D30 -0.40341 0.00000 -0.00005 -0.00020 -0.00025 -0.40366 D31 0.91519 0.00000 -0.00009 0.00012 0.00003 0.91522 D32 -1.21574 -0.00001 -0.00027 0.00007 -0.00020 -1.21594 D33 2.93536 0.00000 -0.00015 0.00012 -0.00003 2.93532 D34 -2.25539 0.00000 -0.00035 0.00034 -0.00001 -2.25540 D35 1.89686 0.00000 -0.00052 0.00028 -0.00023 1.89663 D36 -0.23523 0.00000 -0.00040 0.00033 -0.00007 -0.23530 D37 0.79613 0.00000 -0.00019 -0.00011 -0.00030 0.79584 D38 -1.18404 0.00000 -0.00031 -0.00021 -0.00052 -1.18456 D39 -1.32444 0.00000 -0.00018 -0.00010 -0.00028 -1.32472 D40 2.97857 0.00000 -0.00030 -0.00021 -0.00051 2.97806 D41 2.96094 0.00000 -0.00026 -0.00012 -0.00037 2.96057 D42 0.98076 0.00000 -0.00037 -0.00022 -0.00060 0.98016 D43 0.84880 -0.00001 0.00006 -0.00066 -0.00060 0.84821 D44 2.96406 -0.00001 0.00001 -0.00067 -0.00067 2.96339 D45 -1.30826 0.00000 0.00018 -0.00065 -0.00047 -1.30874 D46 -1.06540 0.00001 0.00017 0.00055 0.00072 -1.06468 D47 0.88350 0.00001 0.00009 0.00058 0.00067 0.88417 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-5.840994D-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(1,4) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0888 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4088 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3936 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0898 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0883 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4048 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4905 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5052 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1096 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1082 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8229 -DE/DX = 0.0 ! ! R16 R(12,15) 1.1111 -DE/DX = 0.0 ! ! R17 R(12,16) 1.1119 -DE/DX = 0.0 ! ! R18 R(12,18) 1.4271 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6875 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.9024 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0657 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.0317 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.5521 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.8195 -DE/DX = 0.0 ! ! A6 A(6,2,9) 119.6282 -DE/DX = 0.0 ! ! A7 A(4,3,7) 119.5012 -DE/DX = 0.0 ! ! A8 A(4,3,10) 120.8297 -DE/DX = 0.0 ! ! A9 A(7,3,10) 119.6689 -DE/DX = 0.0 ! ! A10 A(1,4,3) 119.7157 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.1255 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.1586 -DE/DX = 0.0 ! ! A13 A(2,9,10) 119.2007 -DE/DX = 0.0 ! ! A14 A(2,9,11) 117.8574 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.9319 -DE/DX = 0.0 ! ! A16 A(3,10,9) 119.5317 -DE/DX = 0.0 ! ! A17 A(3,10,12) 116.692 -DE/DX = 0.0 ! ! A18 A(9,10,12) 123.7558 -DE/DX = 0.0 ! ! A19 A(9,11,13) 109.6394 -DE/DX = 0.0 ! ! A20 A(9,11,14) 110.9395 -DE/DX = 0.0 ! ! A21 A(9,11,17) 113.6958 -DE/DX = 0.0 ! ! A22 A(13,11,14) 106.1904 -DE/DX = 0.0 ! ! A23 A(13,11,17) 107.4298 -DE/DX = 0.0 ! ! A24 A(14,11,17) 108.6177 -DE/DX = 0.0 ! ! A25 A(10,12,15) 111.833 -DE/DX = 0.0 ! ! A26 A(10,12,16) 110.5174 -DE/DX = 0.0 ! ! A27 A(10,12,18) 114.6729 -DE/DX = 0.0 ! ! A28 A(15,12,16) 109.3634 -DE/DX = 0.0 ! ! A29 A(15,12,18) 102.1914 -DE/DX = 0.0 ! ! A30 A(16,12,18) 107.8601 -DE/DX = 0.0 ! ! A31 A(11,17,18) 97.1988 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.5892 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.79 -DE/DX = 0.0 ! ! A34 A(12,18,17) 117.7753 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.8414 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -0.0136 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0382 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 179.8661 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0895 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 179.936 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.7901 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0564 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 0.0348 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 178.9182 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) 179.8626 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) -1.2541 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 179.6848 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) -0.1616 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) -0.1886 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) 179.9649 -DE/DX = 0.0 ! ! D17 D(4,3,10,9) 0.2097 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) 178.6224 -DE/DX = 0.0 ! ! D19 D(7,3,10,9) -179.6635 -DE/DX = 0.0 ! ! D20 D(7,3,10,12) -1.2508 -DE/DX = 0.0 ! ! D21 D(2,9,10,3) -0.1309 -DE/DX = 0.0 ! ! D22 D(2,9,10,12) -178.4251 -DE/DX = 0.0 ! ! D23 D(11,9,10,3) -178.9546 -DE/DX = 0.0 ! ! D24 D(11,9,10,12) 2.7511 -DE/DX = 0.0 ! ! D25 D(2,9,11,13) -81.6915 -DE/DX = 0.0 ! ! D26 D(2,9,11,14) 35.2796 -DE/DX = 0.0 ! ! D27 D(2,9,11,17) 158.0476 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 97.1472 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) -145.8818 -DE/DX = 0.0 ! ! D30 D(10,9,11,17) -23.1138 -DE/DX = 0.0 ! ! D31 D(3,10,12,15) 52.4366 -DE/DX = 0.0 ! ! D32 D(3,10,12,16) -69.6568 -DE/DX = 0.0 ! ! D33 D(3,10,12,18) 168.1835 -DE/DX = 0.0 ! ! D34 D(9,10,12,15) -129.2245 -DE/DX = 0.0 ! ! D35 D(9,10,12,16) 108.682 -DE/DX = 0.0 ! ! D36 D(9,10,12,18) -13.4777 -DE/DX = 0.0 ! ! D37 D(9,11,17,18) 45.6151 -DE/DX = 0.0 ! ! D38 D(9,11,17,19) -67.8408 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -75.8847 -DE/DX = 0.0 ! ! D40 D(13,11,17,19) 170.6594 -DE/DX = 0.0 ! ! D41 D(14,11,17,18) 169.6494 -DE/DX = 0.0 ! ! D42 D(14,11,17,19) 56.1935 -DE/DX = 0.0 ! ! D43 D(10,12,18,17) 48.6327 -DE/DX = 0.0 ! ! D44 D(15,12,18,17) 169.828 -DE/DX = 0.0 ! ! D45 D(16,12,18,17) -74.958 -DE/DX = 0.0 ! ! D46 D(11,17,18,12) -61.0427 -DE/DX = 0.0 ! ! D47 D(19,17,18,12) 50.6211 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884887 -1.021581 0.184674 2 6 0 -1.622209 -1.390018 0.644425 3 6 0 -2.007832 1.129108 -0.479568 4 6 0 -3.080098 0.244616 -0.379569 5 1 0 -3.718259 -1.717966 0.262224 6 1 0 -1.476224 -2.377229 1.079920 7 1 0 -2.162588 2.112048 -0.924145 8 1 0 -4.064521 0.535764 -0.740762 9 6 0 -0.532160 -0.502588 0.549364 10 6 0 -0.729990 0.767830 -0.016736 11 6 0 0.783300 -0.955486 1.084070 12 6 0 0.367141 1.781990 -0.199791 13 1 0 0.810398 -0.806337 2.183264 14 1 0 0.926472 -2.041438 0.915978 15 1 0 0.084917 2.774851 0.211476 16 1 0 0.623871 1.888361 -1.276450 17 16 0 2.207592 -0.064378 0.376859 18 8 0 1.570559 1.492536 0.510599 19 8 0 2.307566 -0.439474 -1.034775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.415762 2.785329 0.000000 4 C 1.399905 2.417857 1.393585 0.000000 5 H 1.088795 2.155702 3.403181 2.161221 0.000000 6 H 2.150250 1.088831 3.874146 3.402439 2.475878 7 H 3.401592 3.875163 1.089849 2.150742 4.300766 8 H 2.161780 3.404741 2.156443 1.088263 2.491019 9 C 2.436735 1.408820 2.428732 2.813044 3.422107 10 C 2.808227 2.426829 1.406277 2.434832 3.897018 11 C 3.777417 2.483663 3.818496 4.302131 4.639055 12 C 4.310860 3.838209 2.478916 3.778795 5.399411 13 H 4.206641 2.937055 4.333479 4.775832 5.003019 14 H 4.012651 2.644591 4.539828 4.791355 4.701654 15 H 4.820099 4.521930 2.750565 4.094965 5.886605 16 H 4.786860 4.413887 2.852603 4.150382 5.850401 17 S 5.185221 4.061562 4.464042 5.350451 6.153308 18 O 5.126208 4.303579 3.730602 4.896766 6.191979 19 O 5.365396 4.377942 4.625080 5.470301 6.295023 6 7 8 9 10 6 H 0.000000 7 H 4.963968 0.000000 8 H 4.301127 2.477024 0.000000 9 C 2.164953 3.415531 3.901304 0.000000 10 C 3.413344 2.163943 3.420112 1.404838 0.000000 11 C 2.669610 4.703292 5.390288 1.490457 2.543942 12 C 4.725966 2.652010 4.635230 2.566958 1.505232 13 H 2.985584 5.197269 5.840890 2.136435 3.113004 14 H 2.431580 5.493613 5.856344 2.151760 3.392021 15 H 5.453007 2.603886 4.810208 3.352098 2.178138 16 H 5.306424 2.817536 4.908920 3.222831 2.162269 17 S 4.406140 5.052516 6.399113 2.779933 3.078453 18 O 4.958033 4.047057 5.851106 2.898871 2.468969 19 O 4.748041 5.148280 6.452986 3.252311 3.423556 11 12 13 14 15 11 C 0.000000 12 C 3.052091 0.000000 13 H 1.109597 3.546105 0.000000 14 H 1.108172 4.021988 1.773404 0.000000 15 H 3.894172 1.111110 4.152008 4.939754 0.000000 16 H 3.699316 1.111944 4.389283 4.510169 1.813907 17 S 1.822863 2.669992 2.401198 2.416751 3.548848 18 O 2.634664 1.427114 2.942867 3.614989 1.985180 19 O 2.660669 3.065510 3.568175 2.877351 4.101853 16 17 18 19 16 H 0.000000 17 S 3.009118 0.000000 18 O 2.060689 1.687506 0.000000 19 O 2.883063 1.464036 2.581477 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 2.958303 -0.860107 0.128766 2 6 0 1.719097 -1.443547 -0.127042 3 6 0 1.917716 1.319827 0.159965 4 6 0 3.059492 0.528742 0.272269 5 1 0 3.846484 -1.483390 0.218916 6 1 0 1.646526 -2.524574 -0.235061 7 1 0 1.999671 2.400223 0.277428 8 1 0 4.025359 0.988158 0.473149 9 6 0 0.559206 -0.652494 -0.243941 10 6 0 0.662692 0.741122 -0.100093 11 6 0 -0.727483 -1.342918 -0.542618 12 6 0 -0.512611 1.678853 -0.171150 13 1 0 -0.801143 -1.539367 -1.632200 14 1 0 -0.770151 -2.332947 -0.046567 15 1 0 -0.330812 2.516432 -0.878239 16 1 0 -0.744546 2.090032 0.835606 17 16 0 -2.201756 -0.385891 -0.059455 18 8 0 -1.707378 1.098138 -0.692642 19 8 0 -2.225343 -0.317784 1.402806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489595 0.7369099 0.6156134 ********************************************************************** 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 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 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 4.201292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158012 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854405 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847935 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852356 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.896928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.092752 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.019480 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.805153 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807096 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844764 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852888 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784116 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572229 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.691596 Mulliken charges: 1 1 C -0.119033 2 C -0.201292 3 C -0.142168 4 C -0.158012 5 H 0.145595 6 H 0.152065 7 H 0.147644 8 H 0.149182 9 C 0.103072 10 C -0.092752 11 C -0.606978 12 C -0.019480 13 H 0.194847 14 H 0.192904 15 H 0.155236 16 H 0.147112 17 S 1.215884 18 O -0.572229 19 O -0.691596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049227 3 C 0.005476 4 C -0.008830 9 C 0.103072 10 C -0.092752 11 C -0.219227 12 C 0.282867 17 S 1.215884 18 O -0.572229 19 O -0.691596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235165713D+02 E-N=-6.145780609138D+02 KE=-3.440770423437D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C8H8O2S1|AR3015|21-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.884887146,-1.0215812176,0.1846738144|C,-1.6222 092692,-1.3900178235,0.6444245531|C,-2.0078318504,1.1291076956,-0.4795 678717|C,-3.0800978198,0.2446160674,-0.3795693875|H,-3.7182587215,-1.7 179657885,0.2622243084|H,-1.4762242231,-2.3772287119,1.0799199531|H,-2 .1625879577,2.1120481572,-0.9241453095|H,-4.0645208739,0.5357643762,-0 .7407615335|C,-0.5321599949,-0.5025884783,0.5493636247|C,-0.7299897542 ,0.7678300584,-0.0167362996|C,0.7832998255,-0.9554861988,1.0840701413| C,0.3671411235,1.7819895582,-0.1997913627|H,0.8103984427,-0.8063365438 ,2.1832635206|H,0.9264715039,-2.0414378638,0.9159775392|H,0.0849168685 ,2.7748508225,0.2114757171|H,0.6238707084,1.888360737,-1.2764499436|S, 2.2075917423,-0.0643781956,0.3768585501|O,1.5705591199,1.4925355383,0. 5105990249|O,2.3075662761,-0.4394741889,-1.0347750388||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.966e-009|RMSF=2.513e-005|Dipo le=-0.5965869,-0.0792595,1.091619|PG=C01 [X(C8H8O2S1)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 18:24:15 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.884887146,-1.0215812176,0.1846738144 C,0,-1.6222092692,-1.3900178235,0.6444245531 C,0,-2.0078318504,1.1291076956,-0.4795678717 C,0,-3.0800978198,0.2446160674,-0.3795693875 H,0,-3.7182587215,-1.7179657885,0.2622243084 H,0,-1.4762242231,-2.3772287119,1.0799199531 H,0,-2.1625879577,2.1120481572,-0.9241453095 H,0,-4.0645208739,0.5357643762,-0.7407615335 C,0,-0.5321599949,-0.5025884783,0.5493636247 C,0,-0.7299897542,0.7678300584,-0.0167362996 C,0,0.7832998255,-0.9554861988,1.0840701413 C,0,0.3671411235,1.7819895582,-0.1997913627 H,0,0.8103984427,-0.8063365438,2.1832635206 H,0,0.9264715039,-2.0414378638,0.9159775392 H,0,0.0849168685,2.7748508225,0.2114757171 H,0,0.6238707084,1.888360737,-1.2764499436 S,0,2.2075917423,-0.0643781956,0.3768585501 O,0,1.5705591199,1.4925355383,0.5105990249 O,0,2.3075662761,-0.4394741889,-1.0347750388 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(1,4) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0888 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4088 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3936 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4048 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4905 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5052 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1082 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.8229 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.4271 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.9024 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0657 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.0317 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.5521 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.8195 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 119.6282 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 119.5012 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 120.8297 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 119.6689 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 119.7157 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.1255 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.1586 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 119.2007 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 117.8574 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.9319 calculate D2E/DX2 analytically ! ! A16 A(3,10,9) 119.5317 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 116.692 calculate D2E/DX2 analytically ! ! A18 A(9,10,12) 123.7558 calculate D2E/DX2 analytically ! ! A19 A(9,11,13) 109.6394 calculate D2E/DX2 analytically ! ! A20 A(9,11,14) 110.9395 calculate D2E/DX2 analytically ! ! A21 A(9,11,17) 113.6958 calculate D2E/DX2 analytically ! ! A22 A(13,11,14) 106.1904 calculate D2E/DX2 analytically ! ! A23 A(13,11,17) 107.4298 calculate D2E/DX2 analytically ! ! A24 A(14,11,17) 108.6177 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 111.833 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 110.5174 calculate D2E/DX2 analytically ! ! A27 A(10,12,18) 114.6729 calculate D2E/DX2 analytically ! ! A28 A(15,12,16) 109.3634 calculate D2E/DX2 analytically ! ! A29 A(15,12,18) 102.1914 calculate D2E/DX2 analytically ! ! A30 A(16,12,18) 107.8601 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 97.1988 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 107.5892 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.79 calculate D2E/DX2 analytically ! ! A34 A(12,18,17) 117.7753 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.8414 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -0.0136 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0382 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 179.8661 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0895 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 179.936 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.7901 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0564 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) 0.0348 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 178.9182 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) 179.8626 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) -1.2541 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 179.6848 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) -0.1616 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) -0.1886 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) 179.9649 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,9) 0.2097 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) 178.6224 calculate D2E/DX2 analytically ! ! D19 D(7,3,10,9) -179.6635 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,12) -1.2508 calculate D2E/DX2 analytically ! ! D21 D(2,9,10,3) -0.1309 calculate D2E/DX2 analytically ! ! D22 D(2,9,10,12) -178.4251 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,3) -178.9546 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,12) 2.7511 calculate D2E/DX2 analytically ! ! D25 D(2,9,11,13) -81.6915 calculate D2E/DX2 analytically ! ! D26 D(2,9,11,14) 35.2796 calculate D2E/DX2 analytically ! ! D27 D(2,9,11,17) 158.0476 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 97.1472 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) -145.8818 calculate D2E/DX2 analytically ! ! D30 D(10,9,11,17) -23.1138 calculate D2E/DX2 analytically ! ! D31 D(3,10,12,15) 52.4366 calculate D2E/DX2 analytically ! ! D32 D(3,10,12,16) -69.6568 calculate D2E/DX2 analytically ! ! D33 D(3,10,12,18) 168.1835 calculate D2E/DX2 analytically ! ! D34 D(9,10,12,15) -129.2245 calculate D2E/DX2 analytically ! ! D35 D(9,10,12,16) 108.682 calculate D2E/DX2 analytically ! ! D36 D(9,10,12,18) -13.4777 calculate D2E/DX2 analytically ! ! D37 D(9,11,17,18) 45.6151 calculate D2E/DX2 analytically ! ! D38 D(9,11,17,19) -67.8408 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) -75.8847 calculate D2E/DX2 analytically ! ! D40 D(13,11,17,19) 170.6594 calculate D2E/DX2 analytically ! ! D41 D(14,11,17,18) 169.6494 calculate D2E/DX2 analytically ! ! D42 D(14,11,17,19) 56.1935 calculate D2E/DX2 analytically ! ! D43 D(10,12,18,17) 48.6327 calculate D2E/DX2 analytically ! ! D44 D(15,12,18,17) 169.828 calculate D2E/DX2 analytically ! ! D45 D(16,12,18,17) -74.958 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,12) -61.0427 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,12) 50.6211 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 -2.884887 -1.021581 0.184674 2 6 0 -1.622209 -1.390018 0.644425 3 6 0 -2.007832 1.129108 -0.479568 4 6 0 -3.080098 0.244616 -0.379569 5 1 0 -3.718259 -1.717966 0.262224 6 1 0 -1.476224 -2.377229 1.079920 7 1 0 -2.162588 2.112048 -0.924145 8 1 0 -4.064521 0.535764 -0.740762 9 6 0 -0.532160 -0.502588 0.549364 10 6 0 -0.729990 0.767830 -0.016736 11 6 0 0.783300 -0.955486 1.084070 12 6 0 0.367141 1.781990 -0.199791 13 1 0 0.810398 -0.806337 2.183264 14 1 0 0.926472 -2.041438 0.915978 15 1 0 0.084917 2.774851 0.211476 16 1 0 0.623871 1.888361 -1.276450 17 16 0 2.207592 -0.064378 0.376859 18 8 0 1.570559 1.492536 0.510599 19 8 0 2.307566 -0.439474 -1.034775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393367 0.000000 3 C 2.415762 2.785329 0.000000 4 C 1.399905 2.417857 1.393585 0.000000 5 H 1.088795 2.155702 3.403181 2.161221 0.000000 6 H 2.150250 1.088831 3.874146 3.402439 2.475878 7 H 3.401592 3.875163 1.089849 2.150742 4.300766 8 H 2.161780 3.404741 2.156443 1.088263 2.491019 9 C 2.436735 1.408820 2.428732 2.813044 3.422107 10 C 2.808227 2.426829 1.406277 2.434832 3.897018 11 C 3.777417 2.483663 3.818496 4.302131 4.639055 12 C 4.310860 3.838209 2.478916 3.778795 5.399411 13 H 4.206641 2.937055 4.333479 4.775832 5.003019 14 H 4.012651 2.644591 4.539828 4.791355 4.701654 15 H 4.820099 4.521930 2.750565 4.094965 5.886605 16 H 4.786860 4.413887 2.852603 4.150382 5.850401 17 S 5.185221 4.061562 4.464042 5.350451 6.153308 18 O 5.126208 4.303579 3.730602 4.896766 6.191979 19 O 5.365396 4.377942 4.625080 5.470301 6.295023 6 7 8 9 10 6 H 0.000000 7 H 4.963968 0.000000 8 H 4.301127 2.477024 0.000000 9 C 2.164953 3.415531 3.901304 0.000000 10 C 3.413344 2.163943 3.420112 1.404838 0.000000 11 C 2.669610 4.703292 5.390288 1.490457 2.543942 12 C 4.725966 2.652010 4.635230 2.566958 1.505232 13 H 2.985584 5.197269 5.840890 2.136435 3.113004 14 H 2.431580 5.493613 5.856344 2.151760 3.392021 15 H 5.453007 2.603886 4.810208 3.352098 2.178138 16 H 5.306424 2.817536 4.908920 3.222831 2.162269 17 S 4.406140 5.052516 6.399113 2.779933 3.078453 18 O 4.958033 4.047057 5.851106 2.898871 2.468969 19 O 4.748041 5.148280 6.452986 3.252311 3.423556 11 12 13 14 15 11 C 0.000000 12 C 3.052091 0.000000 13 H 1.109597 3.546105 0.000000 14 H 1.108172 4.021988 1.773404 0.000000 15 H 3.894172 1.111110 4.152008 4.939754 0.000000 16 H 3.699316 1.111944 4.389283 4.510169 1.813907 17 S 1.822863 2.669992 2.401198 2.416751 3.548848 18 O 2.634664 1.427114 2.942867 3.614989 1.985180 19 O 2.660669 3.065510 3.568175 2.877351 4.101853 16 17 18 19 16 H 0.000000 17 S 3.009118 0.000000 18 O 2.060689 1.687506 0.000000 19 O 2.883063 1.464036 2.581477 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 2.958303 -0.860107 0.128766 2 6 0 1.719097 -1.443547 -0.127042 3 6 0 1.917716 1.319827 0.159965 4 6 0 3.059492 0.528742 0.272269 5 1 0 3.846484 -1.483390 0.218916 6 1 0 1.646526 -2.524574 -0.235061 7 1 0 1.999671 2.400223 0.277428 8 1 0 4.025359 0.988158 0.473149 9 6 0 0.559206 -0.652494 -0.243941 10 6 0 0.662692 0.741122 -0.100093 11 6 0 -0.727483 -1.342918 -0.542618 12 6 0 -0.512611 1.678853 -0.171150 13 1 0 -0.801143 -1.539367 -1.632200 14 1 0 -0.770151 -2.332947 -0.046567 15 1 0 -0.330812 2.516432 -0.878239 16 1 0 -0.744546 2.090032 0.835606 17 16 0 -2.201756 -0.385891 -0.059455 18 8 0 -1.707378 1.098138 -0.692642 19 8 0 -2.225343 -0.317784 1.402806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489595 0.7369099 0.6156134 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 343.1235165713 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\endo_product.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) = -0.780081820525E-01 A.U. after 2 cycles NFock= 1 Conv=0.74D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-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 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53535 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32891 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 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 4.201292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158012 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854405 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847935 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852356 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.092752 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606978 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.019480 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.805153 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807096 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844764 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852888 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784116 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572229 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.691596 Mulliken charges: 1 1 C -0.119033 2 C -0.201292 3 C -0.142168 4 C -0.158012 5 H 0.145595 6 H 0.152065 7 H 0.147644 8 H 0.149182 9 C 0.103073 10 C -0.092752 11 C -0.606978 12 C -0.019480 13 H 0.194847 14 H 0.192904 15 H 0.155236 16 H 0.147112 17 S 1.215884 18 O -0.572229 19 O -0.691596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049227 3 C 0.005476 4 C -0.008830 9 C 0.103073 10 C -0.092752 11 C -0.219227 12 C 0.282867 17 S 1.215884 18 O -0.572229 19 O -0.691596 APT charges: 1 1 C -0.133487 2 C -0.242760 3 C -0.124428 4 C -0.241835 5 H 0.180702 6 H 0.178507 7 H 0.170479 8 H 0.188373 9 C 0.192382 10 C -0.109764 11 C -0.813891 12 C 0.083818 13 H 0.200806 14 H 0.217878 15 H 0.131764 16 H 0.113398 17 S 1.564303 18 O -0.781052 19 O -0.775177 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047215 2 C -0.064254 3 C 0.046051 4 C -0.053462 9 C 0.192382 10 C -0.109764 11 C -0.395207 12 C 0.328980 17 S 1.564303 18 O -0.781052 19 O -0.775177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9276 Z= -2.6641 Tot= 3.1684 N-N= 3.431235165713D+02 E-N=-6.145780609188D+02 KE=-3.440770423379D+01 Exact polarizability: 119.843 -0.605 102.519 1.171 0.691 50.095 Approx polarizability: 87.923 0.831 93.836 2.988 0.626 44.299 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 --- -0.6489 -0.1287 -0.0926 0.7932 0.9990 2.7466 Low frequencies --- 28.0336 97.3012 141.4344 Diagonal vibrational polarizability: 183.4748670 48.6233410 58.5397092 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 -- 28.0329 97.3011 141.4344 Red. masses -- 4.1177 5.3535 2.9742 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7003 9.0376 11.4371 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 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 4 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 5 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 6 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.20 7 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 8 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 9 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 10 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 11 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 12 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 13 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 14 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 15 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 16 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 17 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 18 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 19 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.5559 254.8544 294.4475 Red. masses -- 3.1009 3.3824 7.3298 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3686 3.3204 19.5480 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 0.16 -0.06 -0.01 -0.01 0.12 0.07 -0.01 4 6 0.02 0.01 -0.15 -0.06 0.01 0.01 0.02 -0.07 0.02 5 1 0.05 0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 0.01 6 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 -0.12 7 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 0.24 0.06 -0.05 8 1 0.06 0.02 -0.38 -0.07 0.01 0.03 0.07 -0.19 0.06 9 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 -0.08 0.19 0.01 10 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 0.06 0.19 0.02 11 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 -0.04 0.08 0.09 12 6 0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 0.07 0.02 13 1 0.11 0.22 -0.09 0.03 -0.61 0.26 -0.04 -0.01 0.10 14 1 -0.07 -0.05 -0.22 -0.05 0.09 0.61 0.06 0.11 0.17 15 1 0.11 -0.15 -0.27 0.04 0.05 0.02 -0.09 0.23 0.21 16 1 -0.05 0.27 -0.20 0.03 0.06 0.02 -0.29 -0.16 0.05 17 16 0.00 0.01 -0.02 0.04 0.07 -0.08 -0.03 0.03 0.07 18 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.32 19 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 0.03 -0.28 0.09 7 8 9 A A A Frequencies -- 339.0016 393.0369 410.0777 Red. masses -- 5.8893 9.0082 2.4849 Frc consts -- 0.3988 0.8199 0.2462 IR Inten -- 20.3658 26.3151 12.1398 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 -0.11 -0.02 -0.02 0.20 -0.03 -0.02 0.00 -0.01 0.15 4 6 -0.02 0.14 0.01 0.20 -0.05 0.11 0.03 0.00 -0.03 5 1 0.16 0.24 0.04 0.17 -0.08 -0.13 0.02 0.00 -0.12 6 1 0.32 -0.06 0.03 0.10 0.06 -0.08 -0.09 -0.04 0.55 7 1 -0.28 -0.01 -0.05 0.25 -0.03 -0.11 -0.06 -0.05 0.54 8 1 -0.08 0.26 0.02 0.18 -0.07 0.24 0.03 -0.01 -0.05 9 6 0.03 -0.22 -0.02 0.09 0.05 0.13 0.03 0.03 -0.18 10 6 -0.01 -0.21 -0.03 0.12 0.04 0.00 0.05 0.03 -0.20 11 6 -0.10 0.00 -0.05 -0.02 0.20 0.10 0.00 0.00 0.00 12 6 0.07 -0.13 0.01 -0.09 -0.17 -0.05 -0.01 -0.02 0.00 13 1 -0.18 0.19 -0.08 0.12 0.14 0.10 -0.11 -0.19 0.05 14 1 -0.26 -0.04 -0.18 -0.07 0.24 0.19 0.06 0.08 0.18 15 1 0.20 -0.02 0.18 -0.16 -0.14 -0.03 -0.12 0.14 0.17 16 1 0.04 -0.27 0.07 -0.09 -0.24 -0.01 0.05 -0.26 0.12 17 16 -0.07 0.19 0.06 -0.31 0.01 -0.07 -0.01 0.00 0.01 18 8 0.10 0.02 -0.16 -0.25 -0.01 -0.01 -0.02 0.00 0.00 19 8 -0.02 -0.16 0.08 0.22 -0.02 -0.04 -0.01 0.00 0.01 10 11 12 A A A Frequencies -- 437.0808 454.8313 568.7197 Red. masses -- 6.2500 2.7002 6.2562 Frc consts -- 0.7035 0.3291 1.1922 IR Inten -- 21.6881 1.4231 1.5909 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 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 4 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 5 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 6 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 7 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 8 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.13 9 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 10 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 11 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 12 6 0.21 -0.03 0.02 -0.06 -0.01 -0.01 -0.08 0.16 0.02 13 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 14 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 15 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 16 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 17 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 18 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 19 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.8541 639.2008 663.1218 Red. masses -- 6.2060 3.4261 5.8116 Frc consts -- 1.3778 0.8247 1.5057 IR Inten -- 36.0183 26.4039 68.1305 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 -0.18 -0.07 -0.07 0.06 0.05 -0.07 -0.02 -0.07 0.05 4 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 5 1 0.28 0.02 0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 6 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 7 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 8 1 -0.30 0.09 0.10 0.02 -0.06 0.20 0.04 0.04 -0.13 9 6 0.14 0.03 -0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 10 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 11 6 0.08 0.08 0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 12 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 13 1 0.05 0.06 0.02 -0.11 -0.34 0.00 0.12 0.21 -0.04 14 1 0.12 0.12 0.07 0.05 0.15 0.23 -0.17 -0.11 -0.20 15 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 16 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 17 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 18 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 19 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 16 17 18 A A A Frequencies -- 747.0176 792.7561 828.0737 Red. masses -- 4.9325 1.2669 4.6034 Frc consts -- 1.6217 0.4691 1.8598 IR Inten -- 22.7597 47.7784 13.0747 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 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 4 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 5 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 6 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 7 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 8 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 9 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 10 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 11 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 12 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 13 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 14 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 15 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 16 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 17 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 18 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 19 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8650 873.4666 897.5150 Red. masses -- 1.9678 2.7183 1.4063 Frc consts -- 0.8473 1.2219 0.6674 IR Inten -- 41.3232 16.6382 10.1620 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 0.02 0.10 0.05 -0.06 -0.15 0.02 0.02 0.01 -0.09 4 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 -0.03 5 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 0.05 0.02 -0.43 6 1 0.00 -0.02 0.20 -0.19 0.07 0.25 0.06 0.06 -0.51 7 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 -0.09 -0.05 0.53 8 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 -0.03 -0.02 0.18 9 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 0.01 0.01 -0.05 10 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 11 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 0.02 -0.02 0.05 12 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 0.06 13 1 -0.38 0.47 0.03 0.22 0.38 0.02 -0.12 0.18 0.01 14 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 0.12 -0.10 -0.11 15 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 0.11 -0.19 -0.12 16 1 -0.04 0.00 0.00 0.12 -0.08 0.01 -0.04 0.19 -0.05 17 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 18 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 19 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 943.8704 971.1850 984.4315 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2869 8.7473 0.4748 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 -0.02 -0.02 0.05 0.00 0.00 0.10 -0.01 0.00 0.11 4 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 5 1 -0.04 -0.01 0.19 -0.08 -0.05 0.47 0.09 0.04 -0.52 6 1 0.08 0.04 -0.47 0.06 0.04 -0.41 -0.04 -0.02 0.25 7 1 0.03 0.01 -0.29 0.08 0.05 -0.43 0.08 0.05 -0.43 8 1 -0.09 -0.03 0.50 0.02 -0.02 -0.01 -0.09 -0.06 0.58 9 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 10 6 -0.02 -0.01 0.08 0.02 0.01 -0.12 0.01 0.00 -0.06 11 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 0.03 -0.11 -0.05 -0.04 0.13 -0.02 -0.01 0.05 13 1 -0.17 0.10 0.02 -0.04 0.01 0.00 0.06 -0.02 -0.01 14 1 0.15 -0.04 -0.05 0.01 -0.01 0.00 -0.06 0.00 0.00 15 1 -0.12 0.29 0.22 0.10 -0.33 -0.25 0.03 -0.12 -0.09 16 1 0.05 -0.35 0.08 -0.01 0.38 -0.08 0.01 0.14 -0.03 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.03 0.01 0.02 -0.03 0.00 0.01 -0.01 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1058.0362 1070.2476 1092.8934 Red. masses -- 2.3512 5.3007 1.7020 Frc consts -- 1.5507 3.5773 1.1978 IR Inten -- 96.2382 123.8659 39.5438 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 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 4 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 5 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 6 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 7 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 8 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 9 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 10 6 -0.05 -0.05 -0.03 0.12 0.16 0.03 -0.03 -0.05 0.00 11 6 0.00 0.01 -0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 12 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 13 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 14 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 15 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 16 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 17 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 18 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 -0.01 0.00 19 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.6152 1151.5142 1155.3860 Red. masses -- 5.7574 1.2212 1.3543 Frc consts -- 4.2143 0.9541 1.0652 IR Inten -- 37.0754 4.8386 4.0750 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 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 4 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 5 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 6 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 7 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 8 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 9 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 10 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 11 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 12 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 13 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 14 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 15 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 16 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 17 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 19 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5000 1204.4532 1234.9953 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0890 0.9897 1.0351 IR Inten -- 22.2268 39.4322 44.1207 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 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 4 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 5 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 6 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 7 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.27 -0.01 0.04 8 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 9 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 10 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 11 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 12 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 13 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 14 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 15 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 16 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 17 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 18 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7031 1245.3286 1275.7715 Red. masses -- 1.1664 1.2193 1.4381 Frc consts -- 1.0613 1.1141 1.3791 IR Inten -- 19.1014 4.0892 45.8966 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 4 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 5 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 6 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 7 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 8 1 0.04 -0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 9 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.06 -0.01 0.01 10 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 11 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 12 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 13 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 14 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 15 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 16 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1394 1304.3036 1347.7591 Red. masses -- 2.0715 1.3131 4.2126 Frc consts -- 2.0063 1.3162 4.5084 IR Inten -- 32.7043 16.5607 1.8418 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 -0.03 -0.05 -0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 4 6 0.01 -0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 5 1 -0.06 -0.10 -0.02 -0.17 -0.21 -0.05 -0.32 -0.16 -0.07 6 1 0.60 -0.10 0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 7 1 -0.65 0.02 -0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 8 1 0.08 -0.15 0.00 0.09 -0.18 0.00 -0.24 0.11 -0.03 9 6 0.06 0.13 0.02 0.04 -0.01 0.00 0.24 0.05 0.05 10 6 -0.05 0.16 0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 11 6 -0.09 -0.07 -0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 12 6 0.14 -0.07 0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 13 1 0.00 0.10 -0.04 0.12 0.02 -0.02 0.07 0.00 -0.04 14 1 -0.09 0.01 0.09 0.18 0.00 0.04 0.13 -0.03 0.03 15 1 -0.09 -0.04 -0.02 -0.52 -0.05 -0.20 0.14 0.07 0.09 16 1 -0.06 0.01 -0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 17 16 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 -0.03 0.00 -0.02 0.00 0.03 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.9076 1535.4702 1645.0455 Red. masses -- 4.6877 4.9086 10.4024 Frc consts -- 6.0326 6.8185 16.5859 IR Inten -- 18.4588 35.5779 0.9540 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 0.06 0.18 0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 4 6 0.17 -0.17 0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 5 1 0.22 0.47 0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 6 1 0.05 0.14 0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 7 1 -0.09 0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 8 1 -0.17 0.52 0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 9 6 0.24 -0.11 0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 10 6 -0.26 -0.05 -0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 11 6 -0.08 0.00 -0.01 0.07 0.05 0.02 0.00 -0.03 0.00 12 6 0.07 -0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 13 1 0.03 -0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 14 1 0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 15 1 -0.07 -0.02 -0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 16 1 -0.06 -0.04 0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6038 2647.8670 2663.4562 Red. masses -- 10.6797 1.0840 1.0861 Frc consts -- 17.0811 4.4779 4.5394 IR Inten -- 16.6850 51.2349 102.3077 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 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 12 6 0.00 0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 13 1 -0.06 -0.02 0.03 0.00 0.00 -0.01 0.06 0.16 0.71 14 1 -0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 15 1 -0.14 0.02 -0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 16 1 -0.10 0.01 -0.02 -0.17 0.34 0.73 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5650 2732.0754 2747.7524 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5857 102.8484 26.3385 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 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 5 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 6 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 7 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 8 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 12 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 14 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 15 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 16 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4847 2757.7689 2767.2985 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0392 205.8665 130.6698 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 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 4 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 5 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 6 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 7 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 8 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 14 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 15 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.820952449.066452931.61441 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14896 0.73691 0.61561 Zero-point vibrational energy 355785.4 (Joules/Mol) 85.03475 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.33 139.99 203.49 324.52 366.68 (Kelvin) 423.64 487.75 565.49 590.01 628.86 654.40 818.26 883.20 919.67 954.08 1074.79 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.28 1539.85 1572.43 1603.68 1656.77 1662.34 1672.58 1732.94 1776.88 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.38 2209.20 2366.85 2370.53 3809.69 3832.11 3901.33 3930.84 3953.40 3960.21 3967.81 3981.52 Zero-point correction= 0.135512 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 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= 0.021705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.882 Vibration 1 0.593 1.984 5.964 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 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 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136597D-45 -45.864560 -105.607051 Total V=0 0.292598D+17 16.466271 37.914990 Vib (Bot) 0.181524D-59 -59.741067 -137.558891 Vib (Bot) 1 0.738657D+01 0.868443 1.999664 Vib (Bot) 2 0.211029D+01 0.324342 0.746825 Vib (Bot) 3 0.143711D+01 0.157490 0.362634 Vib (Bot) 4 0.874897D+00 -0.058043 -0.133649 Vib (Bot) 5 0.764041D+00 -0.116883 -0.269134 Vib (Bot) 6 0.647881D+00 -0.188505 -0.434049 Vib (Bot) 7 0.548086D+00 -0.261151 -0.601323 Vib (Bot) 8 0.455784D+00 -0.341241 -0.785736 Vib (Bot) 9 0.431411D+00 -0.365109 -0.840695 Vib (Bot) 10 0.396430D+00 -0.401833 -0.925255 Vib (Bot) 11 0.375553D+00 -0.425329 -0.979356 Vib (Bot) 12 0.270960D+00 -0.567096 -1.305786 Vib (Bot) 13 0.239777D+00 -0.620192 -1.428044 Vib (V=0) 0.388833D+03 2.589763 5.963150 Vib (V=0) 1 0.790348D+01 0.897818 2.067303 Vib (V=0) 2 0.266871D+01 0.426302 0.981597 Vib (V=0) 3 0.202161D+01 0.305696 0.703892 Vib (V=0) 4 0.150769D+01 0.178313 0.410580 Vib (V=0) 5 0.141310D+01 0.150174 0.345789 Vib (V=0) 6 0.131838D+01 0.120041 0.276405 Vib (V=0) 7 0.124189D+01 0.094083 0.216633 Vib (V=0) 8 0.117656D+01 0.070616 0.162599 Vib (V=0) 9 0.116039D+01 0.064604 0.148756 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051281 0.118078 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105452D+01 0.023055 0.053086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879009D+06 5.943993 13.686551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034551 -0.000042583 0.000031775 2 6 -0.000068299 -0.000013422 -0.000009179 3 6 -0.000059329 0.000010217 -0.000008713 4 6 0.000017459 0.000054395 -0.000022221 5 1 -0.000006042 0.000002858 -0.000005969 6 1 0.000011747 -0.000002279 -0.000004185 7 1 0.000006282 -0.000001587 0.000004363 8 1 -0.000003928 -0.000006445 0.000005826 9 6 0.000023746 0.000033316 -0.000013368 10 6 0.000035094 -0.000048070 0.000016215 11 6 -0.000018116 -0.000014921 0.000026110 12 6 -0.000006000 0.000040439 -0.000007026 13 1 -0.000005144 0.000006418 -0.000007359 14 1 0.000010058 0.000005520 -0.000005204 15 1 0.000000210 -0.000015489 0.000001852 16 1 0.000000671 -0.000014338 0.000008497 17 16 -0.000002613 0.000052303 -0.000028275 18 8 0.000033583 -0.000056445 -0.000020486 19 8 -0.000003932 0.000010114 0.000037346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068299 RMS 0.000025130 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059073 RMS 0.000011985 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 0.03737 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10665 0.10921 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16007 Eigenvalues --- 0.16695 0.19256 0.20705 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35817 0.37867 0.40882 Eigenvalues --- 0.48194 0.49692 0.52486 0.53149 0.53979 Eigenvalues --- 0.68857 Angle between quadratic step and forces= 70.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071499 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 0.00000 -0.00019 -0.00019 2.63290 R2 2.64544 0.00004 0.00000 0.00021 0.00021 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R5 2.66228 0.00004 0.00000 0.00020 0.00020 2.66248 R6 2.63349 -0.00002 0.00000 -0.00017 -0.00017 2.63332 R7 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05949 R8 2.65748 0.00004 0.00000 0.00021 0.00021 2.65769 R9 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R10 2.65476 -0.00002 0.00000 -0.00018 -0.00018 2.65458 R11 2.81656 0.00001 0.00000 -0.00003 -0.00003 2.81652 R12 2.84448 0.00001 0.00000 0.00003 0.00003 2.84451 R13 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R14 2.09414 0.00000 0.00000 -0.00005 -0.00005 2.09409 R15 3.44471 0.00002 0.00000 0.00019 0.00019 3.44490 R16 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R17 2.10127 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R18 2.69685 0.00000 0.00000 0.00005 0.00005 2.69690 R19 3.18892 -0.00006 0.00000 -0.00045 -0.00045 3.18848 R20 2.76663 -0.00004 0.00000 -0.00009 -0.00009 2.76654 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00015 0.00015 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.08658 0.00001 0.00000 0.00019 0.00019 2.08676 A5 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A6 2.08791 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08569 0.00001 0.00000 0.00015 0.00015 2.08584 A8 2.10888 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A9 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A10 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A11 2.09659 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A12 2.09716 0.00001 0.00000 0.00015 0.00015 2.09731 A13 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A14 2.05700 0.00001 0.00000 0.00008 0.00008 2.05707 A15 2.14557 -0.00001 0.00000 -0.00008 -0.00008 2.14548 A16 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A17 2.03666 -0.00001 0.00000 -0.00015 -0.00015 2.03651 A18 2.15995 0.00000 0.00000 0.00012 0.00012 2.16006 A19 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A20 1.93626 0.00001 0.00000 0.00019 0.00019 1.93645 A21 1.98437 0.00000 0.00000 -0.00012 -0.00012 1.98425 A22 1.85337 0.00000 0.00000 0.00014 0.00014 1.85352 A23 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A24 1.89574 -0.00001 0.00000 -0.00015 -0.00015 1.89559 A25 1.95185 0.00000 0.00000 -0.00002 -0.00002 1.95183 A26 1.92889 -0.00001 0.00000 -0.00014 -0.00014 1.92875 A27 2.00142 0.00000 0.00000 0.00015 0.00015 2.00157 A28 1.90875 0.00001 0.00000 0.00022 0.00022 1.90897 A29 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A30 1.88251 0.00000 0.00000 -0.00018 -0.00018 1.88234 A31 1.69644 0.00000 0.00000 0.00015 0.00015 1.69659 A32 1.87779 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A33 1.91620 0.00000 0.00000 0.00019 0.00019 1.91639 A34 2.05557 0.00001 0.00000 0.00046 0.00046 2.05603 D1 -3.13883 0.00000 0.00000 0.00005 0.00005 -3.13877 D2 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D3 0.00067 0.00000 0.00000 0.00003 0.00003 0.00070 D4 3.13925 0.00000 0.00000 -0.00002 -0.00002 3.13924 D5 0.00156 0.00000 0.00000 0.00029 0.00029 0.00185 D6 3.14048 0.00000 0.00000 0.00031 0.00031 3.14078 D7 -3.13793 0.00000 0.00000 0.00031 0.00031 -3.13762 D8 0.00098 0.00000 0.00000 0.00032 0.00032 0.00131 D9 0.00061 -0.00001 0.00000 -0.00047 -0.00047 0.00014 D10 3.12271 -0.00001 0.00000 -0.00076 -0.00076 3.12195 D11 3.13919 -0.00001 0.00000 -0.00052 -0.00052 3.13867 D12 -0.02189 -0.00001 0.00000 -0.00081 -0.00081 -0.02270 D13 3.13609 0.00000 0.00000 -0.00013 -0.00013 3.13596 D14 -0.00282 0.00000 0.00000 -0.00015 -0.00015 -0.00297 D15 -0.00329 0.00000 0.00000 -0.00011 -0.00011 -0.00340 D16 3.14098 0.00000 0.00000 -0.00012 -0.00012 3.14086 D17 0.00366 0.00000 0.00000 -0.00036 -0.00036 0.00330 D18 3.11755 0.00000 0.00000 -0.00041 -0.00041 3.11714 D19 -3.13572 0.00000 0.00000 -0.00034 -0.00034 -3.13606 D20 -0.02183 0.00000 0.00000 -0.00039 -0.00039 -0.02222 D21 -0.00228 0.00001 0.00000 0.00064 0.00064 -0.00164 D22 -3.11411 0.00001 0.00000 0.00070 0.00070 -3.11340 D23 -3.12335 0.00001 0.00000 0.00095 0.00095 -3.12240 D24 0.04802 0.00001 0.00000 0.00100 0.00100 0.04902 D25 -1.42578 0.00000 0.00000 -0.00101 -0.00101 -1.42680 D26 0.61574 0.00001 0.00000 -0.00077 -0.00077 0.61497 D27 2.75845 0.00000 0.00000 -0.00091 -0.00091 2.75754 D28 1.69554 0.00000 0.00000 -0.00131 -0.00131 1.69423 D29 -2.54612 0.00000 0.00000 -0.00107 -0.00107 -2.54719 D30 -0.40341 0.00000 0.00000 -0.00121 -0.00121 -0.40462 D31 0.91519 0.00000 0.00000 0.00037 0.00037 0.91556 D32 -1.21574 -0.00001 0.00000 0.00021 0.00021 -1.21553 D33 2.93536 0.00000 0.00000 0.00045 0.00045 2.93580 D34 -2.25539 0.00000 0.00000 0.00032 0.00032 -2.25508 D35 1.89686 0.00000 0.00000 0.00016 0.00016 1.89701 D36 -0.23523 0.00000 0.00000 0.00039 0.00039 -0.23484 D37 0.79613 0.00000 0.00000 0.00033 0.00033 0.79646 D38 -1.18404 0.00000 0.00000 0.00010 0.00010 -1.18395 D39 -1.32444 0.00000 0.00000 0.00049 0.00049 -1.32395 D40 2.97857 0.00000 0.00000 0.00026 0.00026 2.97883 D41 2.96094 0.00000 0.00000 0.00038 0.00038 2.96132 D42 0.98076 0.00000 0.00000 0.00015 0.00015 0.98091 D43 0.84880 -0.00001 0.00000 -0.00123 -0.00123 0.84757 D44 2.96406 -0.00001 0.00000 -0.00118 -0.00118 2.96288 D45 -1.30826 0.00000 0.00000 -0.00101 -0.00101 -1.30928 D46 -1.06540 0.00001 0.00000 0.00085 0.00085 -1.06454 D47 0.88350 0.00001 0.00000 0.00085 0.00085 0.88435 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002663 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-8.885307D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C8H8O2S1|AR3015|21-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.884887146,-1.0215812176,0.1846738144|C,-1 .6222092692,-1.3900178235,0.6444245531|C,-2.0078318504,1.1291076956,-0 .4795678717|C,-3.0800978198,0.2446160674,-0.3795693875|H,-3.7182587215 ,-1.7179657885,0.2622243084|H,-1.4762242231,-2.3772287119,1.0799199531 |H,-2.1625879577,2.1120481572,-0.9241453095|H,-4.0645208739,0.53576437 62,-0.7407615335|C,-0.5321599949,-0.5025884783,0.5493636247|C,-0.72998 97542,0.7678300584,-0.0167362996|C,0.7832998255,-0.9554861988,1.084070 1413|C,0.3671411235,1.7819895582,-0.1997913627|H,0.8103984427,-0.80633 65438,2.1832635206|H,0.9264715039,-2.0414378638,0.9159775392|H,0.08491 68685,2.7748508225,0.2114757171|H,0.6238707084,1.888360737,-1.27644994 36|S,2.2075917423,-0.0643781956,0.3768585501|O,1.5705591199,1.49253553 83,0.5105990249|O,2.3075662761,-0.4394741889,-1.0347750388||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=7.378e-010|RMSF=2.513e-005 |ZeroPoint=0.1355115|Thermal=0.1450111|Dipole=-0.5965869,-0.0792595,1. 091619|DipoleDeriv=-0.2131811,-0.115148,0.0308278,-0.0192927,-0.082448 1,-0.0138416,-0.019441,-0.04373,-0.1048328,-0.2435856,0.1071048,-0.029 9303,0.000218,-0.2492775,0.0140748,-0.0122326,0.0408923,-0.2354177,-0. 0235499,0.0373967,0.0168704,0.0098972,-0.2007688,0.0248887,0.0193883,0 .0289651,-0.1489656,-0.3212333,0.0067792,-0.0285739,-0.0522092,-0.2184 11,0.0030659,-0.0084768,0.01592,-0.1858611,0.226038,0.1026999,-0.02675 61,0.1201518,0.1793649,0.0114826,-0.0274878,0.013305,0.1367033,0.09051 06,-0.0183017,-0.0087461,-0.0003741,0.2678697,-0.0534201,-0.0131357,-0 .0495002,0.17714,0.0940447,-0.0453393,0.0037903,-0.053698,0.2477003,-0 .0510658,0.0113576,-0.0541799,0.1696931,0.2922612,-0.0548992,0.0495932 ,-0.0694068,0.1070128,0.0050369,0.0637568,0.0065603,0.1658459,0.443214 1,-0.1207133,0.0774658,-0.3427033,-0.0232677,0.0151059,0.2765353,0.051 4745,0.1571988,-0.2059958,0.0522801,-0.076237,0.2397702,-0.0139037,0.0 342789,-0.1566756,-0.0036112,-0.1093926,-0.9367729,-0.1280003,0.113084 7,0.1460556,-0.6514123,0.0941287,-0.041747,0.0508993,-0.8534884,0.5565 277,-0.0046316,0.1584688,0.0780043,-0.2937233,-0.0766373,0.326664,-0.1 403778,-0.011349,0.1183723,-0.0179768,0.0062804,-0.0631421,0.1656207,0 .0211711,-0.0069558,-0.0439817,0.318424,0.1554997,-0.0316499,0.0119838 ,0.002405,0.3025008,-0.0514917,0.0499377,0.0188351,0.1956338,0.0216133 ,0.0468954,-0.0329869,-0.0017197,0.2430504,0.0323615,-0.0664561,0.0954 523,0.1306279,0.0341071,0.001397,-0.0331165,0.0050806,0.118863,-0.0086 04,-0.0634254,-0.0722225,0.187223,1.7352521,-0.1182861,-0.0180368,-0.2 387907,1.5544708,0.1001386,-0.9349713,0.2593665,1.4031867,-0.9900625,0 .3597758,-0.0444984,0.0566957,-0.7976833,-0.0342708,-0.1312387,0.06826 57,-0.5554092,-0.833076,-0.0594368,-0.1694938,0.1830278,-0.6555143,-0. 0663558,0.734691,-0.2422625,-0.8369402|Polar=119.3078248,3.3547691,97. 6312162,4.26797,-15.4778548,55.5187489|HyperPolar=-95.6905852,45.23130 81,65.5131087,-108.2666503,-72.2288909,0.1686863,7.6198892,-32.7439609 ,38.6206028,92.3914795|PG=C01 [X(C8H8O2S1)]|NImag=0||0.61449849,0.0187 4894,0.56708089,0.10852313,-0.16869321,0.23688794,-0.28990710,-0.00650 657,-0.05262766,0.63921930,0.11299770,-0.10777249,0.04559877,0.0298522 1,0.53697112,-0.10175962,0.01638146,-0.09567049,0.11027887,-0.15385341 ,0.22934673,0.07115075,-0.10534923,0.05894793,-0.10894891,-0.02177455, -0.01672955,0.63227154,-0.00622935,-0.06749899,0.02851646,-0.02379454, -0.01299853,-0.00148474,0.06677947,0.55175585,0.01887212,0.00404104,0. 00931939,-0.01680074,-0.00146422,-0.00654022,0.09223510,-0.15271175,0. 22670932,-0.09857849,0.08601374,-0.04337792,0.02580944,0.03881630,-0.0 1108545,-0.23585312,-0.17804443,0.03116754,0.60284998,-0.03509225,-0.2 7199367,0.07567919,0.13757497,-0.00117265,0.03650014,-0.05890386,-0.18 565778,0.03609086,0.05710342,0.58296121,0.00612796,0.10523559,-0.10675 142,-0.05147958,0.01272622,-0.01117182,-0.01780958,0.00649021,-0.07133 619,0.08985520,-0.16699875,0.23050691,-0.14288281,-0.09010576,0.011715 85,-0.03850799,-0.01447426,-0.00491430,0.00013866,0.00009307,-0.001301 49,0.00231441,-0.00665066,0.00190238,0.18076031,-0.08995375,-0.1110855 7,0.00589674,-0.00114633,0.00543702,-0.00018712,0.00032492,-0.00179533 ,0.00293160,-0.02001852,-0.03189222,0.01038757,0.10951195,0.13914321,0 .01169415,0.00586323,-0.04144745,-0.01039921,-0.00354082,0.00439275,-0 .00138366,0.00286855,0.00368246,0.00731871,0.01368710,0.00196210,-0.00 580527,-0.01999722,0.03030944,-0.01275056,0.02662315,-0.01531883,-0.03 744155,0.02285365,-0.00821611,0.00017310,-0.00011252,0.00006275,-0.002 50136,0.00000550,-0.00198716,-0.00057763,0.00072519,-0.00010602,0.0584 6354,0.01403299,-0.01361915,0.01131898,0.02283799,-0.18754059,0.064697 70,-0.00030452,0.00054896,-0.00023502,0.00042360,0.00101906,0.00191213 ,0.00043744,0.00050819,-0.00064435,-0.02353685,0.22982762,-0.01020714, 0.01436895,-0.00270908,-0.00825068,0.06469927,-0.06956256,0.00014292,- 0.00022164,0.00018495,-0.00215872,0.00186305,0.00428814,0.00001184,-0. 00057598,-0.00110684,0.01807695,-0.08956375,0.06383067,-0.00182506,-0. 00188865,-0.00105190,0.00019871,0.00001555,0.00001976,-0.03798031,0.02 457542,-0.00921475,-0.00089472,-0.02359705,0.00809423,0.00012025,-0.00 030020,0.00023478,-0.00004153,0.00009782,0.00014934,0.05934424,-0.0022 1025,-0.00027860,0.00188225,-0.00009117,0.00059057,-0.00027427,0.02435 850,-0.18525400,0.06526600,-0.01072092,-0.03036589,0.01227874,-0.00000 023,-0.00035532,-0.00001014,0.00009829,-0.00030912,-0.00018608,-0.0250 5671,0.22713524,-0.00092759,0.00193910,0.00453283,0.00010323,-0.000195 48,0.00021124,-0.00902323,0.06529640,-0.07110405,0.00273778,0.00909827 ,0.00277520,0.00011862,-0.00006987,-0.00029985,0.00015269,-0.00018371, -0.00070407,0.01926661,-0.09033243,0.06537485,-0.00809907,0.01258232,- 0.00843675,0.00051815,-0.00016601,-0.00109653,-0.03745835,-0.00520486, -0.00832646,-0.18618410,0.04558129,-0.05428292,0.00075715,0.00022339,0 .00037101,-0.00002515,0.00014767,0.00000524,-0.00017813,-0.00049525,0. 00047899,0.23189047,0.02571428,-0.01703577,0.01554082,-0.00042371,-0.0 0201984,0.00281407,-0.01834075,0.00353953,-0.00379100,0.04551637,-0.04 846635,0.01407852,0.00049826,-0.00069007,-0.00006198,0.00044114,-0.000 13812,0.00004494,-0.00077643,-0.00005979,-0.00070441,-0.05043379,0.065 33339,-0.01385248,0.01231716,-0.00289179,-0.00094734,0.00285908,0.0037 3991,-0.00298386,-0.00057572,0.00484293,-0.05420062,0.01409483,-0.0605 1026,0.00026162,-0.00013033,-0.00102377,-0.00011078,-0.00002999,-0.000 30825,0.00059967,-0.00063723,-0.00091142,0.07183044,-0.02951411,0.0531 6584,-0.08463145,0.01884220,-0.02980371,-0.20612545,-0.15807806,0.0305 0592,0.02506569,0.03714096,-0.00976976,-0.02132938,-0.03753715,0.01095 989,-0.00204774,-0.00000696,-0.00188190,-0.00096537,-0.01154934,0.0030 7980,-0.00233208,0.00057821,-0.00208512,0.00005645,-0.00003439,-0.0000 8038,0.64199749,-0.07965003,0.07943376,-0.05019876,-0.04567309,-0.1732 9418,0.03243981,0.13426505,0.00118632,0.03457584,-0.03609148,-0.094094 03,0.02832786,0.00093533,0.00058234,0.00238906,-0.02418848,-0.02866360 ,0.00819885,-0.00046013,0.00040465,0.00187673,0.00025604,0.00010865,0. 00017876,0.02100754,0.59422812,0.01053570,-0.02577311,0.01776059,-0.01 509168,0.00538456,-0.07063309,-0.04970231,0.01058320,-0.01193878,0.010 30268,0.02773411,-0.01211226,-0.00232966,0.00204481,0.00428987,0.00804 422,0.01117731,0.00337987,-0.00169631,0.00222428,0.00397644,-0.0001994 0,0.00008169,0.00020223,0.11423132,-0.17292614,0.26437794,-0.04739961, 0.04575299,-0.02948460,0.07006555,-0.00671100,0.01813047,-0.25903151,0 .10589300,-0.09099036,-0.08439098,-0.08223878,0.01162808,0.00039206,0. 00022721,-0.00003300,-0.00178872,-0.00191821,-0.00094450,-0.01296561,0 .01337242,-0.01027301,-0.00106684,-0.00184777,-0.00087092,-0.09252361, -0.03265659,0.00622234,0.63427634,0.04320689,-0.05627660,0.03248867,-0 .10145737,-0.06343857,0.00314683,-0.00498983,-0.10332779,0.01463566,0. 01554180,0.07749481,-0.02574111,-0.00003520,0.00020496,-0.00002826,-0. 00157154,-0.00064300,0.00195168,0.02641650,-0.01166452,0.01372966,-0.0 0248824,-0.00060255,0.00187789,0.08008610,-0.26220391,0.10071892,0.049 95877,0.60855409,-0.02868312,0.03288959,-0.02345496,0.05731602,0.02647 528,0.00794687,-0.04613525,0.04211566,-0.09281163,-0.02814275,-0.04974 521,0.01883291,0.00010233,0.00010492,0.00023455,-0.00103331,0.00188305 ,0.00411522,-0.01546239,0.01045959,-0.00235935,-0.00058306,0.00207545, 0.00450777,-0.04048921,0.07296373,-0.10374536,0.09278490,-0.17655628,0 .25684948,-0.00061803,-0.00353005,0.00006771,-0.04981069,-0.00494273,- 0.01305702,0.00138733,0.00074117,-0.00170031,-0.00036860,0.00080365,-0 .00045736,-0.00026642,0.00056644,-0.00014175,-0.00137903,-0.00017958,0 .00017765,-0.00027297,-0.00042796,0.00022836,0.00043339,-0.00001888,0. 00039174,-0.20243989,0.05216178,-0.05880506,-0.01335446,0.01674218,-0. 01054134,0.42928862,-0.00173976,-0.00057060,0.00179818,-0.01287052,0.0 0710599,-0.00375906,-0.00148130,-0.00160315,0.00282136,0.00067631,0.00 076912,-0.00015251,-0.00033633,-0.00003015,-0.00024109,-0.00031713,-0. 00130109,-0.00026342,0.00053185,-0.00011955,-0.00003921,-0.00010296,-0 .00004278,-0.00038322,0.05583735,-0.07396524,0.01831718,0.02628759,-0. 01578721,0.01576043,-0.04488995,0.39665658,-0.00031068,0.00151840,0.00 433574,-0.00943402,-0.00202625,0.00519346,-0.00014541,0.00270910,0.004 23251,-0.00071667,-0.00000752,0.00004955,0.00021767,-0.00007198,-0.000 41420,0.00009435,-0.00020119,-0.00190238,-0.00007782,-0.00021577,-0.00 041063,0.00046508,-0.00040004,-0.00065733,-0.06087143,0.01764838,-0.08 295212,-0.01469694,0.01326712,-0.00465437,0.04893997,0.00079007,0.3835 6430,0.00107729,-0.00054197,0.00040099,-0.00098983,0.00096516,-0.00171 016,-0.04522918,-0.01623037,-0.00529446,-0.00062871,0.00224249,-0.0023 4695,-0.00035233,-0.00017458,0.00018519,0.00026416,-0.00008660,0.00023 487,-0.00271585,0.00082767,-0.00054006,-0.00042302,-0.00010076,0.00003 218,0.00498048,-0.01306872,0.00562053,-0.13451259,-0.08510807,0.020557 25,-0.00460161,-0.00285515,-0.00031930,0.45787421,-0.00020556,-0.00030 730,0.00010719,0.00078062,-0.00072385,0.00286139,-0.01159158,0.0041399 1,-0.00244104,0.00138208,0.00115850,0.00170526,0.00011758,-0.00006108, -0.00030021,-0.00030665,-0.00032332,-0.00013355,0.00072477,0.00001013, -0.00043782,0.00012130,0.00012021,-0.00012604,-0.01968760,-0.03370958, 0.01145553,-0.07914785,-0.13870675,0.01706460,-0.00318468,0.00014819,0 .00118938,0.02123767,0.44668612,0.00047370,0.00021872,0.00004817,-0.00 237375,0.00283945,0.00390947,-0.00642184,-0.00309978,0.00483606,-0.002 11625,0.00193167,0.00356205,-0.00002020,-0.00044135,-0.00069799,0.0003 3098,-0.00009061,-0.00025984,-0.00069397,-0.00036682,-0.00135208,-0.00 008954,-0.00017168,-0.00022359,0.00925773,0.01213883,0.00169540,0.0181 5032,0.01396926,-0.06254264,-0.00342826,-0.00066036,-0.00221227,0.0203 2112,-0.00535831,0.39966768,0.00015479,0.00004974,0.00066920,-0.001525 31,-0.00001384,-0.00012492,-0.00041168,0.00022196,0.00071531,-0.000008 90,0.00022714,-0.00005702,-0.00000833,-0.00006109,-0.00006755,-0.00012 795,-0.00016897,-0.00039466,-0.00000094,0.00003190,-0.00007511,0.00003 337,-0.00005329,-0.00011349,-0.00885183,0.00141142,-0.02765297,-0.0006 1619,0.00010429,-0.00035377,-0.03087662,-0.00013398,-0.00249811,0.0003 0283,0.00012929,0.00016500,0.04471303,0.00021460,-0.00018658,-0.000114 12,-0.00023217,-0.00026563,0.00022114,-0.00016338,-0.00020593,-0.00019 711,-0.00001334,0.00010625,-0.00006836,0.00002393,0.00002272,0.0000120 3,-0.00032371,0.00014189,-0.00010189,-0.00000995,0.00001786,0.00005379 ,0.00002704,0.00000019,0.00004773,0.00366864,0.00475856,0.00744360,0.0 0066234,-0.00041765,0.00010916,0.00038602,-0.03503418,-0.02336562,0.00 012595,-0.00024137,0.00023005,0.00078905,0.03693659,-0.00005470,0.0002 4882,0.00018658,0.00011495,0.00000207,-0.00037030,-0.00012961,0.000012 09,0.00022094,0.00015093,-0.00002507,0.00001061,-0.00004299,-0.0000662 1,0.00004188,-0.00002991,-0.00016524,0.00011110,0.00000883,0.00005023, -0.00000973,-0.00007003,0.00001400,-0.00005026,-0.01911832,0.00308231, -0.02170739,0.00013202,-0.00008105,0.00003022,-0.00481706,-0.02575781, -0.20825603,-0.00020291,-0.00003995,-0.00041321,0.00820402,0.02519251, 0.25803107,0.00029338,-0.00010030,-0.00008977,-0.00277504,0.00060089,- 0.00046475,0.00004803,0.00008698,-0.00059007,0.00001360,0.00004718,-0. 00000377,-0.00001644,-0.00004191,0.00003742,-0.00104993,-0.00030732,0. 00012708,-0.00007919,0.00007494,-0.00002450,-0.00004231,0.00001994,0.0 0003539,-0.01154200,0.02836802,-0.00137105,-0.00208983,0.00056478,-0.0 0080353,-0.03573961,0.01890627,0.00325473,-0.00002376,0.00051690,0.000 35738,0.00410872,0.00089330,0.00035899,0.05277573,-0.00016243,-0.00010 134,0.00023593,0.00030372,-0.00008263,-0.00018678,0.00009682,-0.000035 99,0.00016109,-0.00020591,-0.00004805,-0.00001479,0.00001348,0.0000892 3,-0.00002868,-0.00011788,0.00045489,-0.00014740,0.00001037,-0.0000225 7,0.00000328,0.00008956,-0.00003853,0.00000492,0.01854187,-0.01753674, 0.00362626,0.00009648,0.00009063,-0.00010249,0.02378980,-0.20592618,-0 .02834634,0.00015809,0.00026512,0.00017978,0.00167752,-0.00813300,-0.0 0959712,-0.02984708,0.25382189,0.00010211,-0.00016352,-0.00009787,-0.0 0020306,0.00025592,-0.00003816,-0.00022326,0.00010250,-0.00032998,0.00 019774,0.00012300,-0.00002508,-0.00002087,-0.00000179,0.00004308,0.000 07123,-0.00001715,0.00046792,-0.00004065,0.00002927,-0.00000068,-0.000 06580,0.00003303,0.00001957,-0.00560722,0.00949753,0.00390835,-0.00083 196,-0.00009406,-0.00008120,0.00356408,-0.02768206,-0.03737449,0.00025 102,-0.00039419,0.00016636,0.00199646,-0.02139540,-0.00894977,-0.00265 251,0.02910210,0.03838272,0.00001247,-0.00014081,0.00006595,-0.0000844 4,-0.00015223,0.00070629,-0.00143215,-0.00126466,-0.00013690,0.0000837 4,0.00028687,0.00005819,0.00004924,0.00000954,-0.00005786,-0.00007104, -0.00003218,-0.00003792,-0.00047337,-0.00021246,-0.00035236,0.00001812 ,-0.00002751,-0.00002335,-0.00165639,-0.00055239,-0.00034248,0.0016825 9,-0.01933396,-0.00430699,0.00114228,-0.00035472,-0.00007474,-0.039652 01,0.03578840,0.01629579,-0.00010433,-0.00001393,0.00000629,-0.0001478 5,-0.00004286,0.00002951,0.06592497,0.00028697,-0.00003224,0.00007535, -0.00029927,-0.00009649,0.00048890,-0.00060174,-0.00065133,-0.00028769 ,0.00006514,0.00026132,0.00038429,-0.00006223,-0.00009131,-0.00005769, -0.00001934,-0.00005829,0.00000063,-0.00026890,0.00021732,-0.00029412, -0.00004193,0.00005262,-0.00004397,-0.00086689,-0.00025388,-0.00022550 ,-0.00932716,-0.03234537,-0.00699942,-0.00007303,0.00052535,-0.0003643 6,0.03721394,-0.16868570,-0.05896915,-0.00000266,-0.00003537,0.0000785 5,0.00002066,-0.00006241,0.00001844,-0.05177282,0.22006750,-0.00013820 ,0.00008776,-0.00007064,0.00023532,0.00013144,-0.00015047,-0.00045577, -0.00008839,-0.00002324,0.00009624,-0.00024297,-0.00014571,-0.00000294 ,0.00001787,0.00003194,0.00000308,0.00000968,0.00003124,-0.00039616,-0 .00003202,0.00011551,-0.00002118,0.00003268,0.00001877,0.00033204,0.00 009214,-0.00006222,-0.00107432,0.00022050,0.00443983,0.00095228,-0.000 35890,-0.00019691,0.01807339,-0.06318230,-0.05893166,-0.00010187,0.000 08531,0.00013384,-0.00010270,-0.00007179,0.00004049,-0.01520269,0.0687 0271,0.06350061,0.00017684,-0.00033520,0.00018661,-0.00021802,-0.00047 871,-0.00065772,-0.00162646,-0.00063170,0.00012776,0.00037213,0.000342 79,-0.00036370,0.00000377,0.00005464,0.00006992,-0.00003722,-0.0000179 7,0.00002837,-0.00045581,-0.00000993,0.00016128,-0.00001134,0.00002591 ,0.00003207,-0.00073910,-0.00002443,0.00007286,-0.01072885,-0.01207008 ,0.02043236,0.00000365,0.00021253,0.00005217,-0.04084764,-0.00299277,0 .04779845,0.00003471,0.00003364,-0.00002710,-0.00003544,-0.00001740,0. 00001717,0.00165724,0.00234868,0.00767981,0.06200054,0.00007867,0.0000 1211,-0.00000740,0.00019732,-0.00048838,-0.00043610,-0.00021189,-0.000 45009,0.00036491,0.00004288,-0.00019588,-0.00053812,-0.00003879,0.0000 2181,0.00009449,-0.00005448,0.00000655,0.00005147,0.00002900,0.0002186 0,0.00016601,-0.00002637,0.00000798,0.00003496,-0.00133341,-0.00026002 ,-0.00019763,-0.01486222,-0.00665352,0.01957716,0.00022300,0.00024783, -0.00017817,-0.00174186,-0.03429523,0.01180618,0.00000559,-0.00003128, 0.00007159,-0.00000759,-0.00003478,0.00002834,0.00587860,-0.00063537,- 0.01829419,0.00721878,0.04124594,-0.00015876,-0.00017391,0.00003816,0. 00006836,-0.00001150,0.00001393,-0.00024032,-0.00000693,-0.00022894,0. 00003125,0.00022142,0.00010086,0.00009153,0.00006899,-0.00001811,-0.00 002470,0.00003403,-0.00000707,0.00011146,-0.00013619,0.00015216,0.0000 3848,-0.00003336,0.00005156,-0.00018747,-0.00026594,0.00001706,0.01413 486,0.01053166,-0.00965467,0.00009198,-0.00024651,-0.00003598,0.040902 79,0.01377453,-0.19013027,0.00002996,0.00006604,-0.00006658,-0.0000079 4,0.00003394,0.00001356,0.00612411,-0.00605529,-0.01353384,-0.04317065 ,-0.02629292,0.24338143,-0.00003530,-0.00029301,-0.00032744,-0.0011069 2,0.00168397,-0.00078387,0.00008506,-0.00059251,0.00001831,0.00081425, -0.00004987,0.00016205,-0.00040577,-0.00029319,0.00002152,0.00010130,- 0.00030070,0.00034489,0.00014472,0.00049410,-0.00014715,-0.00052765,0. 00018763,-0.00016240,-0.03463756,-0.00999217,0.00565288,-0.00017359,0. 00086191,0.00048290,-0.11288646,-0.02959382,0.00784022,-0.02162842,0.0 3373012,0.00131384,-0.00242359,-0.00450789,0.01352409,-0.00158327,-0.0 1344724,0.00385500,-0.00460782,0.00182261,-0.00365902,0.00053074,0.001 51803,-0.00093789,0.27437226,-0.00062553,0.00001588,-0.00021465,0.0023 6985,-0.00072435,0.00058873,-0.00105213,-0.00138503,0.00035135,0.00003 200,-0.00061066,0.00016091,0.00021382,0.00015236,0.00007594,-0.0005534 1,0.00023993,0.00010031,0.00028992,0.00017304,0.00008666,-0.00018302,- 0.00001444,0.00000275,-0.01163945,0.00477909,-0.00234614,-0.00055056,- 0.00018982,-0.00052626,-0.03165164,-0.04669960,0.00579141,0.04080325,- 0.02443964,0.01071278,-0.00290147,0.00361762,0.00774656,-0.01799169,-0 .02173974,0.01032461,0.00143080,-0.00090301,0.00046219,-0.00172376,-0. 00068658,0.00078481,-0.02207318,0.25468442,-0.00019764,-0.00033835,-0. 00022668,-0.00226718,0.00017826,-0.00124937,0.00043224,0.00008990,-0.0 0037826,-0.00060953,0.00001928,-0.00032148,0.00003947,0.00024883,0.000 07120,0.00017693,0.00043763,0.00032263,-0.00007462,-0.00014770,0.00036 691,0.00029593,-0.00006113,0.00027076,0.00631813,-0.00283397,0.0076318 6,-0.00222684,0.00018915,-0.00068997,0.01640961,0.00898678,-0.04318252 ,0.00120782,0.01378460,0.00760939,0.01929264,0.01196393,-0.02048499,0. 00138557,0.00773142,0.00527822,-0.00332819,0.00013416,-0.00194961,-0.0 0282070,0.00289458,0.00093894,-0.03604135,0.07063505,0.48981716,-0.000 58156,0.00011219,-0.00011149,0.00152479,-0.00070313,0.00058683,-0.0023 6512,-0.00363438,0.00082141,-0.00127975,-0.00015857,-0.00001829,0.0003 7105,0.00025781,-0.00000547,-0.00025658,0.00030967,-0.00015268,0.00038 018,-0.00041119,0.00022836,0.00010399,-0.00027296,0.00014505,-0.003060 84,0.00360789,-0.00285769,-0.04540158,-0.00684559,-0.01537994,0.016577 41,-0.00972680,0.00245046,-0.17165222,0.02349471,-0.09886268,-0.001035 52,0.00071404,0.00075213,-0.00202314,-0.00145385,0.00074561,-0.0230482 3,0.02187091,-0.00668087,-0.01046173,0.00406838,-0.01664512,-0.0565233 5,0.04235060,-0.01007502,0.29249150,0.00035701,0.00011372,-0.00000415, -0.00140457,0.00035165,-0.00013711,-0.00110744,-0.00044568,-0.00011290 ,-0.00062982,0.00053756,-0.00015772,-0.00006522,-0.00004004,-0.0000601 8,0.00023691,0.00008990,-0.00002818,-0.00027592,-0.00033104,0.00002030 ,0.00016191,-0.00006429,0.00007046,0.00475314,-0.00207017,0.00144880,- 0.01312403,0.00589693,-0.00735343,-0.00618421,-0.02876839,0.00306025,0 .01872030,-0.05158064,0.01587894,-0.00004943,-0.00024222,-0.00189366,- 0.00245635,-0.00010937,0.00165710,0.03111807,-0.01763292,0.01262363,0. 00865407,0.00130254,0.00743388,0.03507961,-0.12409436,-0.01244489,-0.0 8052585,0.23379314,-0.00019947,-0.00006393,0.00003281,0.00061761,-0.00 027418,0.00016179,-0.00016596,-0.00071142,0.00057522,-0.00012051,-0.00 005401,0.00005873,0.00012295,0.00007700,-0.00001956,-0.00007991,0.0000 7139,-0.00012413,0.00023783,-0.00003284,-0.00008633,0.00002134,-0.0000 7578,-0.00002651,-0.00127236,0.00096228,-0.00115607,-0.01078305,-0.003 69050,0.00210369,0.00517991,0.00647884,0.00391109,-0.09378735,0.013921 59,-0.09959183,-0.00074724,-0.00106628,0.00001217,0.00000099,0.0000294 7,-0.00025019,-0.00098884,0.00306820,0.00558758,-0.03011333,0.01132176 ,-0.02926132,-0.01263812,-0.00441411,-0.02931876,0.13429767,-0.0070568 5,0.14678668,-0.00005246,0.00006423,0.00005452,0.00010133,-0.00029157, 0.00036946,0.00001288,0.00020576,0.00010481,-0.00023776,0.00001582,0.0 0001705,0.00015889,0.00009555,-0.00005099,0.00001106,0.00011507,-0.000 23252,0.00002762,-0.00020024,-0.00002778,0.00020485,-0.00007339,0.0000 1768,0.00078561,0.00034784,-0.00063368,-0.00037073,0.00041567,0.000239 33,0.00378170,0.00195144,0.02583034,-0.00124289,-0.00090743,-0.0004579 5,-0.00335621,-0.00227473,0.00124069,-0.00009173,0.00051671,-0.0011844 9,0.00070747,-0.00029239,0.00046364,0.00038183,-0.00098386,-0.00025175 ,-0.03951084,0.00345659,0.01208443,0.00624188,0.00674065,0.01041786,0. 03244791,0.00023604,0.00009548,0.00009670,-0.00002508,0.00016166,0.000 17857,0.00003896,0.00013817,0.00000055,0.00011410,0.00019626,-0.000017 46,-0.00007645,-0.00012006,-0.00002016,0.00011805,-0.00024063,-0.00005 742,-0.00005747,-0.00000700,-0.00001294,-0.00004832,0.00001037,-0.0000 4767,0.00028121,0.00057567,-0.00077413,0.00013922,0.00001067,-0.000193 24,-0.00033141,0.00439312,0.00920211,-0.00238721,0.00054603,-0.0007493 3,-0.00126327,-0.00080809,0.00112743,0.00065210,-0.00085018,-0.0014234 4,-0.00061165,0.00035935,-0.00019548,-0.00058942,0.00066878,0.00027325 ,0.00576538,-0.04217174,-0.10147041,0.00694636,-0.01670837,-0.01848966 ,-0.00890161,0.05374929,0.00016364,0.00009258,0.00017846,0.00113472,0. 00021586,0.00047151,-0.00021175,0.00011450,0.00008455,0.00067135,0.000 03587,0.00022909,-0.00014638,-0.00023648,-0.00003144,-0.00010607,-0.00 041132,-0.00004801,-0.00001394,0.00018110,-0.00026667,-0.00033502,0.00 009844,-0.00021558,-0.00351509,0.00185526,-0.00293646,0.00102653,-0.00 053731,0.00093814,0.01694643,0.00459158,-0.01903839,-0.00358556,-0.003 45097,-0.00514073,0.00111494,0.00088361,0.00153014,0.00055306,-0.00261 311,-0.00117334,0.00156588,0.00034572,0.00116476,0.00049465,-0.0004667 5,-0.00177124,0.02148098,-0.10032666,-0.41450007,0.01076098,-0.0129409 3,0.00060379,-0.04800041,0.11257272,0.43991888||-0.00003455,0.00004258 ,-0.00003178,0.00006830,0.00001342,0.00000918,0.00005933,-0.00001022,0 .00000871,-0.00001746,-0.00005440,0.00002222,0.00000604,-0.00000286,0. 00000597,-0.00001175,0.00000228,0.00000418,-0.00000628,0.00000159,-0.0 0000436,0.00000393,0.00000644,-0.00000583,-0.00002375,-0.00003332,0.00 001337,-0.00003509,0.00004807,-0.00001622,0.00001812,0.00001492,-0.000 02611,0.00000600,-0.00004044,0.00000703,0.00000514,-0.00000642,0.00000 736,-0.00001006,-0.00000552,0.00000520,-0.00000021,0.00001549,-0.00000 185,-0.00000067,0.00001434,-0.00000850,0.00000261,-0.00005230,0.000028 28,-0.00003358,0.00005645,0.00002049,0.00000393,-0.00001011,-0.0000373 5|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 18:24:20 2017.