Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9460. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc produ ct pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.81784 -1.07089 0.06501 C -1.58622 -1.39153 0.6365 C -0.53584 -0.45912 0.62365 C -0.72854 0.80045 0.02492 C -1.96897 1.10919 -0.554 C -3.01067 0.18098 -0.53065 H 0.88972 -1.87875 1.42354 H -3.62857 -1.79801 0.07707 H -1.43669 -2.3705 1.08808 C 0.78853 -0.8019 1.20241 C 0.3572 1.83627 0.00152 H -2.12085 2.07773 -1.02937 H -3.97004 0.42758 -0.98163 H 0.32938 2.4595 0.9212 O 1.80766 -0.98005 -1.24774 O 1.70083 1.33599 -0.04355 S 2.08516 -0.29041 0.00735 H 0.96167 -0.27014 2.15662 H 0.28663 2.49414 -0.89054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.104 estimate D2E/DX2 ! ! R14 R(10,17) 1.836 estimate D2E/DX2 ! ! R15 R(10,18) 1.106 estimate D2E/DX2 ! ! R16 R(11,14) 1.1113 estimate D2E/DX2 ! ! R17 R(11,16) 1.4345 estimate D2E/DX2 ! ! R18 R(11,19) 1.1107 estimate D2E/DX2 ! ! R19 R(15,17) 1.4587 estimate D2E/DX2 ! ! R20 R(16,17) 1.672 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0998 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9468 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9523 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2569 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8652 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8766 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6983 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.664 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6163 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5563 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6745 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7653 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4393 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9205 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6397 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9471 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0236 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.6353 estimate D2E/DX2 ! ! A20 A(3,10,17) 108.1654 estimate D2E/DX2 ! ! A21 A(3,10,18) 111.3941 estimate D2E/DX2 ! ! A22 A(7,10,17) 109.7173 estimate D2E/DX2 ! ! A23 A(7,10,18) 106.3686 estimate D2E/DX2 ! ! A24 A(17,10,18) 108.4853 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.8583 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.9401 estimate D2E/DX2 ! ! A27 A(4,11,19) 112.0477 estimate D2E/DX2 ! ! A28 A(14,11,16) 104.184 estimate D2E/DX2 ! ! A29 A(14,11,19) 109.3237 estimate D2E/DX2 ! ! A30 A(16,11,19) 103.9376 estimate D2E/DX2 ! ! A31 A(11,16,17) 123.6151 estimate D2E/DX2 ! ! A32 A(10,17,15) 107.0962 estimate D2E/DX2 ! ! A33 A(10,17,16) 97.381 estimate D2E/DX2 ! ! A34 A(15,17,16) 112.9522 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.2666 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9492 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.3634 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.6192 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.5687 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.6255 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.2731 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.9602 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0714 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.2092 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.2593 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.4601 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 11.8163 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 133.2511 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -107.6095 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -166.498 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -45.0632 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 74.0762 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.4522 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.2769 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.8494 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 1.4215 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -87.5685 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 30.9177 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 149.9949 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 91.7176 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -149.7962 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -30.7189 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9934 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.2812 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.2768 estimate D2E/DX2 ! ! D37 D(3,10,17,15) -57.5416 estimate D2E/DX2 ! ! D38 D(3,10,17,16) 59.2819 estimate D2E/DX2 ! ! D39 D(7,10,17,15) 65.6796 estimate D2E/DX2 ! ! D40 D(7,10,17,16) -177.4969 estimate D2E/DX2 ! ! D41 D(18,10,17,15) -178.5052 estimate D2E/DX2 ! ! D42 D(18,10,17,16) -61.6817 estimate D2E/DX2 ! ! D43 D(4,11,16,17) -3.1767 estimate D2E/DX2 ! ! D44 D(14,11,16,17) 118.9195 estimate D2E/DX2 ! ! D45 D(19,11,16,17) -126.5998 estimate D2E/DX2 ! ! D46 D(11,16,17,10) -37.4199 estimate D2E/DX2 ! ! D47 D(11,16,17,15) 74.7143 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 -2.817843 -1.070886 0.065012 2 6 0 -1.586218 -1.391528 0.636502 3 6 0 -0.535835 -0.459124 0.623651 4 6 0 -0.728539 0.800448 0.024918 5 6 0 -1.968972 1.109189 -0.554004 6 6 0 -3.010671 0.180975 -0.530650 7 1 0 0.889718 -1.878754 1.423537 8 1 0 -3.628571 -1.798005 0.077069 9 1 0 -1.436689 -2.370497 1.088077 10 6 0 0.788526 -0.801897 1.202408 11 6 0 0.357199 1.836267 0.001520 12 1 0 -2.120851 2.077734 -1.029366 13 1 0 -3.970035 0.427584 -0.981628 14 1 0 0.329378 2.459504 0.921195 15 8 0 1.807663 -0.980052 -1.247741 16 8 0 1.700829 1.335991 -0.043545 17 16 0 2.085162 -0.290411 0.007354 18 1 0 0.961665 -0.270142 2.156620 19 1 0 0.286628 2.494144 -0.890539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395103 0.000000 3 C 2.427734 1.404581 0.000000 4 C 2.805118 2.431955 1.407884 0.000000 5 C 2.420019 2.795960 2.429065 1.403263 0.000000 6 C 1.399697 2.421585 2.804809 2.429100 1.395444 7 H 4.030416 2.643307 2.165033 3.428267 4.583730 8 H 1.089095 2.156245 3.414143 3.894209 3.406508 9 H 2.154817 1.088421 2.163464 3.418578 3.884324 10 C 3.791032 2.511439 1.485391 2.501095 3.786955 11 C 4.305399 3.820829 2.540350 1.500765 2.499664 12 H 3.405476 3.885451 3.417658 2.163679 1.089548 13 H 2.160651 3.407359 3.893187 3.414595 2.156780 14 H 4.806423 4.310569 3.058679 2.162167 3.046633 15 O 4.809041 3.903602 3.043921 3.349950 4.371404 16 O 5.120863 4.325101 2.944530 2.488639 3.712068 17 S 4.965070 3.884240 2.697760 3.017813 4.325506 18 H 4.393256 3.171746 2.151329 2.923543 4.223585 19 H 4.822889 4.575790 3.419212 2.176518 2.668162 6 7 8 9 10 6 C 0.000000 7 H 4.824351 0.000000 8 H 2.160436 4.715340 0.000000 9 H 3.407008 2.401357 2.480772 0.000000 10 C 4.289921 1.103974 4.665765 2.724915 0.000000 11 C 3.790217 4.013364 5.394442 4.700585 2.930543 12 H 2.153646 5.543830 4.303344 4.973771 4.662356 13 H 1.088382 5.892471 2.488108 4.304739 5.378247 14 H 4.295984 4.403046 5.874035 5.145459 3.305546 15 O 5.007848 2.964121 5.654804 4.232635 2.659626 16 O 4.875404 3.625578 6.183768 4.986245 2.637283 17 S 5.145791 2.440798 5.909691 4.230621 1.836038 18 H 4.817092 1.769243 5.265849 3.362347 1.106011 19 H 4.043816 4.984065 5.889617 5.527158 3.936523 11 12 13 14 15 11 C 0.000000 12 H 2.694766 0.000000 13 H 4.655741 2.478862 0.000000 14 H 1.111306 3.155005 5.121951 0.000000 15 O 3.405312 4.983068 5.952651 4.326679 0.000000 16 O 1.434451 4.015876 5.819270 2.018386 2.612577 17 S 2.740192 4.936947 6.177298 3.388202 1.458723 18 H 3.073564 5.016466 5.887027 3.062194 3.579016 19 H 1.110654 2.447167 4.732668 1.812569 3.809354 16 17 18 19 16 O 0.000000 17 S 1.671971 0.000000 18 H 2.822544 2.425284 0.000000 19 H 2.014617 3.434339 4.169188 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 2.823501 -0.914107 0.155653 2 6 0 1.609062 -1.421613 -0.306828 3 6 0 0.509660 -0.567341 -0.492255 4 6 0 0.635840 0.804694 -0.202885 5 6 0 1.859746 1.302810 0.269428 6 6 0 2.950212 0.449733 0.443809 7 1 0 -0.839573 -2.205432 -0.920741 8 1 0 3.672461 -1.581202 0.298409 9 1 0 1.511287 -2.484798 -0.518336 10 6 0 -0.796202 -1.102849 -0.955225 11 6 0 -0.504442 1.760039 -0.401302 12 1 0 1.960519 2.361481 0.506443 13 1 0 3.896381 0.843331 0.810445 14 1 0 -0.513790 2.154720 -1.440118 15 8 0 -1.795385 -0.763333 1.486080 16 8 0 -1.818760 1.214507 -0.220719 17 16 0 -2.114408 -0.397440 0.110500 18 1 0 -1.001370 -0.815474 -2.003358 19 1 0 -0.466498 2.608830 0.314007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721611 0.7881364 0.6593587 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 344.5160332446 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) = -0.772094589524E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-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 -0.80821 -0.78448 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60552 -0.57989 -0.56726 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111314 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164440 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810779 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846206 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010970 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860743 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.675160 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585867 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777247 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.853555 Mulliken charges: 1 1 C -0.111158 2 C -0.194254 3 C 0.100501 4 C -0.111314 5 C -0.125212 6 C -0.164440 7 H 0.189221 8 H 0.145570 9 H 0.153794 10 C -0.609074 11 C -0.010970 12 H 0.147115 13 H 0.149909 14 H 0.139257 15 O -0.675160 16 O -0.585867 17 S 1.222753 18 H 0.192885 19 H 0.146445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034412 2 C -0.040460 3 C 0.100501 4 C -0.111314 5 C 0.021903 6 C -0.014531 10 C -0.226968 11 C 0.274732 15 O -0.675160 16 O -0.585867 17 S 1.222753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6186 Y= 0.1594 Z= -3.7737 Tot= 3.8274 N-N= 3.445160332446D+02 E-N=-6.173540830638D+02 KE=-3.445377307970D+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 -0.000059315 0.000033873 0.000099144 2 6 -0.000041923 0.000025832 0.000033651 3 6 -0.000020830 -0.000042834 -0.000045444 4 6 0.000026215 -0.000000494 -0.000070677 5 6 -0.000027648 -0.000038867 -0.000017586 6 6 -0.000033887 0.000035167 0.000063732 7 1 -0.000001957 0.000006283 -0.000017961 8 1 0.000002720 0.000013942 0.000014324 9 1 -0.000003455 0.000005819 0.000004204 10 6 -0.000013986 -0.000083729 -0.000066049 11 6 0.000134793 0.000024837 -0.000184581 12 1 -0.000001965 -0.000005641 -0.000002825 13 1 0.000000943 0.000005037 0.000010980 14 1 0.000021155 -0.000099471 -0.000211405 15 8 0.000108713 0.000198023 -0.000022975 16 8 -0.000217334 0.000118250 0.000248909 17 16 0.000074102 -0.000019763 0.000052731 18 1 -0.000004880 -0.000022243 -0.000015787 19 1 0.000058539 -0.000154021 0.000127617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248909 RMS 0.000082205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262819 RMS 0.000093637 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 0.04492 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21048 0.21783 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39569 0.40418 Eigenvalues --- 0.41478 0.44352 0.45262 0.45801 0.46253 Eigenvalues --- 0.92147 RFO step: Lambda=-2.13213280D-05 EMin= 1.07650536D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00688788 RMS(Int)= 0.00002374 Iteration 2 RMS(Cart)= 0.00002885 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 2.63636 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64494 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65439 R5 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05681 R6 2.66052 -0.00002 0.00000 0.00021 0.00021 2.66073 R7 2.80698 0.00007 0.00000 0.00040 0.00040 2.80738 R8 2.65178 0.00003 0.00000 0.00012 0.00012 2.65190 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83609 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63694 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R14 3.46961 0.00010 0.00000 0.00050 0.00051 3.47012 R15 2.09006 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R16 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R17 2.71072 -0.00023 0.00000 -0.00075 -0.00075 2.70997 R18 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R19 2.75659 -0.00009 0.00000 -0.00010 -0.00010 2.75649 R20 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09604 A2 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09361 A4 2.09888 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09224 0.00000 0.00000 -0.00014 -0.00014 2.09210 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10598 0.00008 0.00000 -0.00063 -0.00063 2.10535 A9 2.08770 -0.00007 0.00000 0.00100 0.00099 2.08869 A10 2.08665 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12362 -0.00007 0.00000 0.00072 0.00070 2.12433 A12 2.07285 0.00007 0.00000 -0.00060 -0.00060 2.07224 A13 2.10206 0.00001 0.00000 0.00028 0.00028 2.10234 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A19 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96574 A20 1.88784 0.00022 0.00000 0.00291 0.00290 1.89074 A21 1.94419 -0.00007 0.00000 -0.00113 -0.00113 1.94307 A22 1.91493 0.00005 0.00000 0.00035 0.00036 1.91528 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.89343 -0.00018 0.00000 -0.00164 -0.00164 1.89179 A25 1.93484 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A26 2.02354 0.00023 0.00000 0.00176 0.00175 2.02528 A27 1.95560 0.00004 0.00000 0.00049 0.00049 1.95609 A28 1.81835 -0.00017 0.00000 -0.00132 -0.00132 1.81704 A29 1.90806 0.00001 0.00000 -0.00019 -0.00020 1.90786 A30 1.81405 -0.00003 0.00000 0.00006 0.00007 1.81412 A31 2.15749 0.00002 0.00000 0.00045 0.00044 2.15793 A32 1.86918 0.00026 0.00000 0.00175 0.00175 1.87093 A33 1.69962 -0.00009 0.00000 0.00057 0.00056 1.70018 A34 1.97139 -0.00016 0.00000 -0.00119 -0.00119 1.97020 D1 0.00557 0.00007 0.00000 0.00246 0.00246 0.00803 D2 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12948 D3 3.14071 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00634 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00083 -0.00083 0.00024 D6 3.13495 -0.00002 0.00000 -0.00033 -0.00033 3.13462 D7 -3.13407 0.00000 0.00000 -0.00045 -0.00045 -3.13451 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 -3.11760 -0.00008 0.00000 -0.00620 -0.00620 -3.12380 D11 3.12891 0.00002 0.00000 0.00179 0.00179 3.13070 D12 0.01676 -0.00002 0.00000 -0.00305 -0.00305 0.01371 D13 -0.00125 -0.00003 0.00000 -0.00135 -0.00135 -0.00259 D14 3.12779 -0.00008 0.00000 -0.00624 -0.00624 3.12155 D15 3.11121 0.00001 0.00000 0.00341 0.00341 3.11462 D16 -0.04294 -0.00004 0.00000 -0.00148 -0.00148 -0.04441 D17 0.20623 0.00006 0.00000 0.00929 0.00929 0.21553 D18 2.32567 0.00024 0.00000 0.01167 0.01167 2.33734 D19 -1.87814 0.00011 0.00000 0.01082 0.01082 -1.86732 D20 -2.90594 0.00002 0.00000 0.00448 0.00448 -2.90146 D21 -0.78650 0.00020 0.00000 0.00686 0.00686 -0.77964 D22 1.29287 0.00007 0.00000 0.00601 0.00601 1.29889 D23 0.00789 0.00008 0.00000 0.00298 0.00298 0.01087 D24 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12963 D25 -3.12151 0.00013 0.00000 0.00772 0.00772 -3.11380 D26 0.02481 0.00005 0.00000 0.00408 0.00408 0.02889 D27 -1.52836 -0.00003 0.00000 -0.00559 -0.00559 -1.53395 D28 0.53962 -0.00017 0.00000 -0.00679 -0.00679 0.53283 D29 2.61791 -0.00001 0.00000 -0.00503 -0.00503 2.61288 D30 1.60077 -0.00009 0.00000 -0.01044 -0.01044 1.59034 D31 -2.61444 -0.00022 0.00000 -0.01163 -0.01164 -2.62607 D32 -0.53615 -0.00006 0.00000 -0.00988 -0.00988 -0.54602 D33 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D34 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D35 3.12905 0.00002 0.00000 0.00173 0.00173 3.13077 D36 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D37 -1.00429 -0.00001 0.00000 -0.00426 -0.00426 -1.00855 D38 1.03466 -0.00014 0.00000 -0.00479 -0.00479 1.02987 D39 1.14633 0.00010 0.00000 -0.00231 -0.00231 1.14402 D40 -3.09791 -0.00003 0.00000 -0.00284 -0.00284 -3.10075 D41 -3.11550 0.00006 0.00000 -0.00365 -0.00365 -3.11915 D42 -1.07655 -0.00007 0.00000 -0.00418 -0.00418 -1.08073 D43 -0.05544 0.00021 0.00000 0.00859 0.00859 -0.04686 D44 2.07554 0.00010 0.00000 0.00753 0.00753 2.08307 D45 -2.20958 0.00004 0.00000 0.00683 0.00683 -2.20275 D46 -0.65310 -0.00001 0.00000 -0.00280 -0.00280 -0.65590 D47 1.30401 0.00019 0.00000 -0.00090 -0.00090 1.30311 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036021 0.001800 NO RMS Displacement 0.006887 0.001200 NO Predicted change in Energy=-1.069331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821003 -1.068984 0.069271 2 6 0 -1.587570 -1.392001 0.635479 3 6 0 -0.535291 -0.461707 0.618711 4 6 0 -0.727683 0.797906 0.019697 5 6 0 -1.969063 1.107710 -0.556776 6 6 0 -3.013055 0.182286 -0.527748 7 1 0 0.889953 -1.883240 1.416006 8 1 0 -3.633592 -1.793900 0.086204 9 1 0 -1.438968 -2.370347 1.088693 10 6 0 0.788243 -0.805559 1.199254 11 6 0 0.356620 1.835316 -0.001551 12 1 0 -2.120964 2.076420 -1.031782 13 1 0 -3.973705 0.430780 -0.974922 14 1 0 0.321639 2.461536 0.915394 15 8 0 1.826724 -0.970994 -1.245690 16 8 0 1.701785 1.339418 -0.035084 17 16 0 2.091286 -0.285607 0.014456 18 1 0 0.956751 -0.278356 2.156769 19 1 0 0.290436 2.489866 -0.895991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395094 0.000000 3 C 2.427993 1.404643 0.000000 4 C 2.805303 2.431931 1.407997 0.000000 5 C 2.419862 2.795633 2.429102 1.403325 0.000000 6 C 1.399639 2.421463 2.805068 2.429322 1.395411 7 H 4.030869 2.643607 2.165123 3.428553 4.583844 8 H 1.089078 2.156254 3.414348 3.894379 3.406379 9 H 2.154713 1.088415 2.163429 3.418553 3.883999 10 C 3.791163 2.511224 1.485600 2.502097 3.787740 11 C 4.305492 3.821159 2.540972 1.500794 2.499297 12 H 3.405281 3.885127 3.417685 2.163662 1.089543 13 H 2.160637 3.407281 3.893442 3.414777 2.156773 14 H 4.801739 4.309661 3.060669 2.161253 3.040961 15 O 4.831159 3.920899 3.051963 3.354879 4.382193 16 O 5.125125 4.327836 2.945506 2.489690 3.714967 17 S 4.974663 3.891499 2.700934 3.020036 4.330597 18 H 4.387957 3.166718 2.150681 2.926216 4.224321 19 H 4.824748 4.576155 3.418761 2.176644 2.670348 6 7 8 9 10 6 C 0.000000 7 H 4.824733 0.000000 8 H 2.160396 4.715805 0.000000 9 H 3.406841 2.401724 2.480655 0.000000 10 C 4.290483 1.103958 4.665654 2.724198 0.000000 11 C 3.790000 4.015168 5.394506 4.701103 2.932993 12 H 2.153514 5.544023 4.303174 4.973456 4.663347 13 H 1.088376 5.892910 2.488145 4.304615 5.378822 14 H 4.289268 4.410292 5.868572 5.145567 3.312431 15 O 5.026824 2.965529 5.680332 4.251150 2.661497 16 O 4.879692 3.626329 6.188589 4.988944 2.638006 17 S 5.154339 2.441307 5.920669 4.238257 1.836306 18 H 4.814373 1.768854 5.258837 3.355098 1.105971 19 H 4.046428 4.982852 5.891804 5.527339 3.936710 11 12 13 14 15 11 C 0.000000 12 H 2.694054 0.000000 13 H 4.655307 2.478712 0.000000 14 H 1.110929 3.147398 5.113437 0.000000 15 O 3.403596 4.991666 5.973547 4.326410 0.000000 16 O 1.434053 4.018705 5.824097 2.016770 2.611356 17 S 2.740007 4.941339 6.186776 3.389710 1.458669 18 H 3.079953 5.018382 5.883856 3.074311 3.579571 19 H 1.110333 2.450352 4.735922 1.811874 3.802634 16 17 18 19 16 O 0.000000 17 S 1.671787 0.000000 18 H 2.824268 2.424197 0.000000 19 H 2.014100 3.431505 4.174491 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 2.829126 -0.912884 0.154403 2 6 0 1.613082 -1.423004 -0.300902 3 6 0 0.511681 -0.570698 -0.483959 4 6 0 0.637261 0.802175 -0.197766 5 6 0 1.861998 1.302274 0.270466 6 6 0 2.954814 0.451405 0.440604 7 1 0 -0.836799 -2.211407 -0.905187 8 1 0 3.679989 -1.578316 0.293409 9 1 0 1.516416 -2.486467 -0.511493 10 6 0 -0.793245 -1.109096 -0.946887 11 6 0 -0.501945 1.757865 -0.400875 12 1 0 1.962563 2.361637 0.504437 13 1 0 3.902111 0.847156 0.801950 14 1 0 -0.504554 2.153855 -1.438828 15 8 0 -1.812161 -0.753600 1.486012 16 8 0 -1.817917 1.213948 -0.230933 17 16 0 -2.118354 -0.395854 0.105440 18 1 0 -0.993785 -0.829339 -1.997930 19 1 0 -0.468285 2.605544 0.315467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767942 0.7856417 0.6573897 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 344.4165272228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001478 0.000729 0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772256553991E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 0.000002418 -0.000041303 -0.000033001 2 6 -0.000027324 0.000082766 0.000169718 3 6 0.000059658 0.000052703 -0.000009026 4 6 0.000050575 -0.000150505 0.000101685 5 6 -0.000023340 0.000087345 0.000164282 6 6 -0.000006397 0.000004362 -0.000017752 7 1 0.000010457 -0.000004193 -0.000103526 8 1 -0.000001872 0.000008252 0.000021116 9 1 0.000019895 -0.000027777 -0.000050349 10 6 -0.000011986 0.000057367 -0.000310395 11 6 0.000099639 -0.000059083 -0.000287862 12 1 0.000027916 -0.000022060 -0.000076603 13 1 0.000002603 0.000002606 -0.000003997 14 1 -0.000040197 0.000079645 0.000000308 15 8 -0.000010240 0.000130256 0.000042645 16 8 -0.000088621 0.000007572 0.000295966 17 16 -0.000024499 -0.000133866 0.000083088 18 1 -0.000006931 0.000012624 0.000061829 19 1 -0.000031753 -0.000086712 -0.000048125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310395 RMS 0.000093438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178207 RMS 0.000057037 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1251D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00374 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09340 0.10253 0.12377 0.12479 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21106 0.21693 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32656 Eigenvalues --- 0.33033 0.33246 0.34527 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37597 0.39524 0.40648 Eigenvalues --- 0.41477 0.44350 0.45288 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44083468D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08354 -1.08354 Iteration 1 RMS(Cart)= 0.01383689 RMS(Int)= 0.00010889 Iteration 2 RMS(Cart)= 0.00012934 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002390 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 2.63629 R2 2.64494 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65439 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05681 0.00001 -0.00001 0.00004 0.00003 2.05683 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65190 -0.00002 0.00013 -0.00004 0.00008 2.65198 R9 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83604 R10 2.63694 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08606 R14 3.47012 -0.00018 0.00055 -0.00171 -0.00116 3.46896 R15 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R16 2.09935 0.00005 -0.00077 0.00040 -0.00038 2.09898 R17 2.70997 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R18 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R19 2.75649 -0.00010 -0.00011 -0.00020 -0.00031 2.75617 R20 3.15922 -0.00002 -0.00038 -0.00041 -0.00077 3.15844 A1 2.09604 -0.00002 -0.00010 -0.00020 -0.00030 2.09574 A2 2.09352 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09361 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09156 A6 2.09210 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10535 -0.00001 -0.00068 -0.00153 -0.00216 2.10319 A9 2.08869 -0.00002 0.00108 0.00168 0.00268 2.09137 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08623 A11 2.12433 0.00003 0.00076 0.00185 0.00252 2.12685 A12 2.07224 -0.00005 -0.00065 -0.00175 -0.00235 2.06989 A13 2.10234 -0.00001 0.00031 0.00028 0.00057 2.10291 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08768 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00013 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00003 0.00007 2.09493 A19 1.96574 -0.00005 -0.00013 -0.00122 -0.00133 1.96440 A20 1.89074 0.00015 0.00315 0.00352 0.00661 1.89736 A21 1.94307 -0.00004 -0.00122 -0.00053 -0.00174 1.94133 A22 1.91528 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.89179 -0.00007 -0.00177 -0.00066 -0.00243 1.88936 A25 1.93394 -0.00006 -0.00098 -0.00101 -0.00198 1.93196 A26 2.02528 0.00004 0.00190 0.00148 0.00327 2.02856 A27 1.95609 -0.00003 0.00053 -0.00083 -0.00028 1.95581 A28 1.81704 -0.00004 -0.00143 -0.00016 -0.00156 1.81548 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A30 1.81412 0.00006 0.00007 0.00063 0.00074 1.81486 A31 2.15793 -0.00002 0.00048 0.00031 0.00068 2.15862 A32 1.87093 0.00005 0.00190 0.00050 0.00240 1.87333 A33 1.70018 -0.00002 0.00061 0.00036 0.00090 1.70108 A34 1.97020 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 D1 0.00803 0.00000 0.00267 -0.00100 0.00167 0.00971 D2 -3.12948 0.00004 -0.00074 0.00320 0.00246 -3.12702 D3 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D4 0.00527 0.00003 -0.00116 0.00316 0.00200 0.00727 D5 0.00024 -0.00001 -0.00090 -0.00055 -0.00145 -0.00121 D6 3.13462 -0.00002 -0.00036 -0.00107 -0.00143 3.13319 D7 -3.13451 0.00000 -0.00049 -0.00051 -0.00099 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 -0.00682 0.00001 -0.00147 0.00204 0.00056 -0.00625 D10 -3.12380 0.00004 -0.00671 0.00195 -0.00475 -3.12855 D11 3.13070 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D12 0.01371 0.00000 -0.00330 -0.00225 -0.00554 0.00818 D13 -0.00259 -0.00002 -0.00146 -0.00154 -0.00300 -0.00559 D14 3.12155 -0.00001 -0.00676 -0.00115 -0.00791 3.11365 D15 3.11462 -0.00004 0.00370 -0.00149 0.00221 3.11684 D16 -0.04441 -0.00003 -0.00160 -0.00110 -0.00270 -0.04711 D17 0.21553 0.00005 0.01007 0.00924 0.01932 0.23485 D18 2.33734 0.00008 0.01265 0.00908 0.02174 2.35908 D19 -1.86732 0.00005 0.01173 0.01017 0.02190 -1.84542 D20 -2.90146 0.00007 0.00485 0.00918 0.01404 -2.88742 D21 -0.77964 0.00010 0.00743 0.00901 0.01646 -0.76318 D22 1.29889 0.00008 0.00651 0.01011 0.01662 1.31550 D23 0.01087 0.00001 0.00323 0.00000 0.00324 0.01411 D24 -3.12963 0.00005 -0.00071 0.00448 0.00378 -3.12584 D25 -3.11380 0.00000 0.00836 -0.00041 0.00794 -3.10586 D26 0.02889 0.00004 0.00442 0.00407 0.00848 0.03737 D27 -1.53395 -0.00008 -0.00606 -0.01347 -0.01952 -1.55347 D28 0.53283 -0.00014 -0.00735 -0.01342 -0.02079 0.51203 D29 2.61288 -0.00005 -0.00545 -0.01213 -0.01760 2.59527 D30 1.59034 -0.00007 -0.01131 -0.01307 -0.02437 1.56597 D31 -2.62607 -0.00013 -0.01261 -0.01302 -0.02564 -2.65171 D32 -0.54602 -0.00003 -0.01070 -0.01173 -0.02245 -0.56847 D33 -0.00973 0.00000 -0.00206 0.00104 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D35 3.13077 -0.00004 0.00187 -0.00342 -0.00156 3.12921 D36 -0.00361 -0.00003 0.00132 -0.00290 -0.00158 -0.00519 D37 -1.00855 0.00004 -0.00462 -0.00302 -0.00764 -1.01619 D38 1.02987 -0.00007 -0.00519 -0.00489 -0.01011 1.01976 D39 1.14402 0.00006 -0.00250 -0.00316 -0.00566 1.13836 D40 -3.10075 -0.00006 -0.00308 -0.00503 -0.00812 -3.10887 D41 -3.11915 0.00005 -0.00395 -0.00406 -0.00800 -3.12715 D42 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09119 D43 -0.04686 0.00015 0.00930 0.01793 0.02724 -0.01962 D44 2.08307 0.00008 0.00816 0.01742 0.02557 2.10863 D45 -2.20275 0.00012 0.00740 0.01759 0.02499 -2.17776 D46 -0.65590 0.00000 -0.00303 -0.00871 -0.01171 -0.66761 D47 1.30311 0.00001 -0.00098 -0.00859 -0.00956 1.29354 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058125 0.001800 NO RMS Displacement 0.013832 0.001200 NO Predicted change in Energy=-1.617779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826049 -1.065391 0.077517 2 6 0 -1.590415 -1.391419 0.637090 3 6 0 -0.534738 -0.465071 0.613196 4 6 0 -0.726493 0.794500 0.013995 5 6 0 -1.969323 1.106223 -0.558408 6 6 0 -3.016580 0.184820 -0.522030 7 1 0 0.889529 -1.894148 1.395628 8 1 0 -3.641206 -1.787184 0.101254 9 1 0 -1.442399 -2.369888 1.090268 10 6 0 0.787688 -0.813797 1.193021 11 6 0 0.355534 1.834228 -0.008039 12 1 0 -2.119642 2.073604 -1.036675 13 1 0 -3.978400 0.435643 -0.965358 14 1 0 0.304879 2.472705 0.899432 15 8 0 1.857483 -0.949847 -1.242022 16 8 0 1.703174 1.345991 -0.014312 17 16 0 2.101306 -0.276705 0.028671 18 1 0 0.949618 -0.299812 2.159002 19 1 0 0.298578 2.476089 -0.911839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395066 0.000000 3 C 2.428466 1.404687 0.000000 4 C 2.805595 2.431635 1.407953 0.000000 5 C 2.419563 2.794817 2.428921 1.403369 0.000000 6 C 1.399566 2.421164 2.805466 2.429719 1.395369 7 H 4.028620 2.641636 2.164023 3.427720 4.581868 8 H 1.089050 2.156268 3.414705 3.894645 3.406193 9 H 2.154499 1.088430 2.163278 3.418221 3.883185 10 C 3.790350 2.509598 1.485469 2.503890 3.788812 11 C 4.305529 3.822004 2.542694 1.500768 2.497571 12 H 3.404955 3.884322 3.417436 2.163534 1.089569 13 H 2.160695 3.407120 3.893832 3.415086 2.156775 14 H 4.795454 4.311893 3.068781 2.159653 3.027304 15 O 4.867238 3.951462 3.065871 3.361139 4.397635 16 O 5.131964 4.331913 2.946517 2.491631 3.720318 17 S 4.990314 3.904045 2.706636 3.023928 4.339029 18 H 4.378853 3.155881 2.149450 2.933926 4.228649 19 H 4.825370 4.574396 3.416222 2.176162 2.672980 6 7 8 9 10 6 C 0.000000 7 H 4.822573 0.000000 8 H 2.160426 4.713216 0.000000 9 H 3.406477 2.399471 2.480412 0.000000 10 C 4.290815 1.103893 4.664176 2.721262 0.000000 11 C 3.788917 4.019480 5.394488 4.702492 2.939616 12 H 2.153338 5.542045 4.302990 4.972642 4.664890 13 H 1.088370 5.890578 2.488437 4.304405 5.379154 14 H 4.276338 4.433670 5.861342 5.151709 3.334726 15 O 5.055922 2.964092 5.721984 4.283143 2.663158 16 O 4.886940 3.626079 6.196171 4.992243 2.638267 17 S 5.168079 2.439897 5.938287 4.250441 1.835694 18 H 4.811811 1.768688 5.246166 3.339034 1.106128 19 H 4.048721 4.977208 5.892686 5.524756 3.936117 11 12 13 14 15 11 C 0.000000 12 H 2.691077 0.000000 13 H 4.653546 2.478504 0.000000 14 H 1.110730 3.128274 5.096425 0.000000 15 O 3.395532 5.000095 6.004470 4.325537 0.000000 16 O 1.433369 4.023502 5.832110 2.014855 2.608056 17 S 2.739545 4.947254 6.201480 3.397739 1.458503 18 H 3.098892 5.026511 5.881146 3.112725 3.579627 19 H 1.109993 2.454662 4.739074 1.811285 3.778392 16 17 18 19 16 O 0.000000 17 S 1.671377 0.000000 18 H 2.828394 2.421824 0.000000 19 H 2.013844 3.422319 4.190412 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 2.838503 -0.910051 0.152948 2 6 0 1.620623 -1.424824 -0.292010 3 6 0 0.515327 -0.576599 -0.470839 4 6 0 0.639354 0.797748 -0.191339 5 6 0 1.865262 1.302084 0.269353 6 6 0 2.961828 0.455236 0.435027 7 1 0 -0.830640 -2.224146 -0.867014 8 1 0 3.692312 -1.572583 0.287442 9 1 0 1.525268 -2.489475 -0.497205 10 6 0 -0.788033 -1.122796 -0.928594 11 6 0 -0.498543 1.754093 -0.398458 12 1 0 1.963632 2.362078 0.501510 13 1 0 3.910022 0.854914 0.789617 14 1 0 -0.486965 2.159884 -1.432345 15 8 0 -1.838949 -0.731500 1.486953 16 8 0 -1.817014 1.210822 -0.253409 17 16 0 -2.124759 -0.394154 0.097083 18 1 0 -0.982042 -0.862913 -1.986111 19 1 0 -0.473657 2.594787 0.325904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9853183 0.7816614 0.6542693 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 344.2771805201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003192 0.001193 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) = -0.772488436766E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.000034845 -0.000078468 -0.000082304 2 6 -0.000044012 -0.000061932 0.000016949 3 6 0.000015533 0.000243870 -0.000055133 4 6 0.000109453 -0.000338673 0.000338389 5 6 -0.000060904 0.000117974 0.000029297 6 6 0.000019166 -0.000000683 -0.000065341 7 1 0.000041350 -0.000140685 -0.000087124 8 1 -0.000006380 0.000005865 0.000021810 9 1 -0.000009480 -0.000020741 0.000010308 10 6 0.000189581 0.000197526 -0.000252262 11 6 0.000064069 -0.000062490 -0.000391309 12 1 -0.000008375 0.000018376 -0.000010534 13 1 -0.000000845 0.000004836 0.000004354 14 1 0.000010910 0.000234740 0.000174587 15 8 -0.000152898 -0.000113071 -0.000054354 16 8 0.000060462 0.000057986 0.000518084 17 16 -0.000102942 -0.000117370 0.000013060 18 1 -0.000031182 0.000032247 0.000137299 19 1 -0.000128349 0.000020693 -0.000265778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518084 RMS 0.000145760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307419 RMS 0.000085294 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 2.6958D-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 --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07859 0.09401 0.10323 0.12366 0.12504 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21220 0.21714 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25803 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34986 Eigenvalues --- 0.35000 0.35612 0.38699 0.39703 0.40806 Eigenvalues --- 0.41477 0.44526 0.45347 0.45805 0.46263 Eigenvalues --- 0.92347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.46984351D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78808 -0.76238 -0.02569 Iteration 1 RMS(Cart)= 0.01695829 RMS(Int)= 0.00019119 Iteration 2 RMS(Cart)= 0.00022116 RMS(Int)= 0.00006098 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05683 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66045 R7 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80732 R8 2.65198 0.00008 0.00007 0.00044 0.00050 2.65248 R9 2.83604 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05911 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.08606 0.00013 -0.00010 0.00060 0.00050 2.08656 R14 3.46896 -0.00031 -0.00090 -0.00149 -0.00235 3.46661 R15 2.09028 0.00013 0.00023 0.00048 0.00071 2.09099 R16 2.09898 0.00028 -0.00031 0.00058 0.00026 2.09924 R17 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70722 R18 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R19 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 R20 3.15844 0.00013 -0.00062 0.00002 -0.00058 3.15786 A1 2.09574 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09984 -0.00002 0.00053 0.00027 0.00076 2.10061 A5 2.09156 0.00000 -0.00026 -0.00026 -0.00051 2.09105 A6 2.09177 0.00002 -0.00026 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10319 -0.00005 -0.00172 -0.00112 -0.00272 2.10047 A9 2.09137 0.00002 0.00214 0.00128 0.00326 2.09464 A10 2.08623 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A11 2.12685 0.00016 0.00201 0.00213 0.00393 2.13078 A12 2.06989 -0.00017 -0.00187 -0.00190 -0.00362 2.06627 A13 2.10291 -0.00002 0.00046 0.00027 0.00068 2.10360 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08768 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09493 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.96440 0.00001 -0.00105 -0.00062 -0.00164 1.96276 A20 1.89736 -0.00007 0.00529 0.00139 0.00659 1.90395 A21 1.94133 0.00001 -0.00140 -0.00030 -0.00169 1.93964 A22 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.88936 0.00009 -0.00195 0.00039 -0.00156 1.88780 A25 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A26 2.02856 -0.00015 0.00263 0.00084 0.00318 2.03174 A27 1.95581 -0.00010 -0.00021 -0.00094 -0.00109 1.95472 A28 1.81548 0.00001 -0.00126 -0.00132 -0.00251 1.81298 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90759 A30 1.81486 0.00016 0.00058 0.00126 0.00195 1.81681 A31 2.15862 -0.00008 0.00055 -0.00060 -0.00036 2.15826 A32 1.87333 -0.00019 0.00194 -0.00009 0.00186 1.87519 A33 1.70108 0.00011 0.00072 -0.00005 0.00051 1.70159 A34 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96364 D1 0.00971 -0.00003 0.00138 0.00088 0.00227 0.01198 D2 -3.12702 0.00000 0.00192 -0.00104 0.00089 -3.12613 D3 -3.13919 0.00000 0.00101 0.00200 0.00302 -3.13617 D4 0.00727 0.00002 0.00155 0.00008 0.00163 0.00891 D5 -0.00121 0.00001 -0.00116 -0.00010 -0.00126 -0.00248 D6 3.13319 0.00001 -0.00113 0.00068 -0.00045 3.13274 D7 -3.13551 -0.00001 -0.00079 -0.00122 -0.00201 -3.13751 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00120 -0.00230 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00034 -0.00659 D10 -3.12855 0.00007 -0.00390 -0.00034 -0.00423 -3.13278 D11 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D12 0.00818 0.00004 -0.00444 0.00158 -0.00285 0.00533 D13 -0.00559 0.00001 -0.00240 -0.00019 -0.00258 -0.00817 D14 3.11365 0.00008 -0.00639 0.00092 -0.00546 3.10819 D15 3.11684 -0.00004 0.00183 -0.00061 0.00123 3.11807 D16 -0.04711 0.00002 -0.00216 0.00050 -0.00165 -0.04876 D17 0.23485 0.00004 0.01547 0.00679 0.02228 0.25712 D18 2.35908 -0.00008 0.01743 0.00602 0.02349 2.38258 D19 -1.84542 0.00000 0.01754 0.00719 0.02472 -1.82070 D20 -2.88742 0.00009 0.01118 0.00721 0.01841 -2.86901 D21 -0.76318 -0.00003 0.01315 0.00643 0.01963 -0.74355 D22 1.31550 0.00005 0.01325 0.00760 0.02085 1.33635 D23 0.01411 -0.00003 0.00263 0.00097 0.00361 0.01772 D24 -3.12584 0.00001 0.00296 -0.00063 0.00234 -3.12350 D25 -3.10586 -0.00010 0.00646 -0.00015 0.00629 -3.09957 D26 0.03737 -0.00005 0.00679 -0.00175 0.00502 0.04239 D27 -1.55347 -0.00006 -0.01553 -0.01345 -0.02896 -1.58243 D28 0.51203 -0.00009 -0.01656 -0.01458 -0.03119 0.48084 D29 2.59527 -0.00007 -0.01400 -0.01302 -0.02708 2.56820 D30 1.56597 0.00000 -0.01947 -0.01234 -0.03177 1.53420 D31 -2.65171 -0.00002 -0.02050 -0.01347 -0.03400 -2.68571 D32 -0.56847 -0.00001 -0.01794 -0.01191 -0.02989 -0.59836 D33 -0.01075 0.00002 -0.00085 -0.00083 -0.00169 -0.01244 D34 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D35 3.12921 -0.00002 -0.00118 0.00077 -0.00043 3.12879 D36 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D37 -1.01619 0.00003 -0.00613 -0.00056 -0.00671 -1.02291 D38 1.01976 0.00004 -0.00809 -0.00139 -0.00954 1.01023 D39 1.13836 -0.00004 -0.00452 -0.00111 -0.00562 1.13274 D40 -3.10887 -0.00003 -0.00647 -0.00193 -0.00844 -3.11731 D41 -3.12715 0.00000 -0.00640 -0.00124 -0.00761 -3.13476 D42 -1.09119 0.00001 -0.00835 -0.00207 -0.01043 -1.10163 D43 -0.01962 0.00008 0.02169 0.02062 0.04231 0.02270 D44 2.10863 0.00011 0.02034 0.02018 0.04048 2.14912 D45 -2.17776 0.00019 0.01987 0.02034 0.04022 -2.13754 D46 -0.66761 -0.00007 -0.00930 -0.01266 -0.02190 -0.68950 D47 1.29354 -0.00022 -0.00756 -0.01301 -0.02058 1.27297 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056229 0.001800 NO RMS Displacement 0.016945 0.001200 NO Predicted change in Energy=-1.451214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831011 -1.061893 0.085803 2 6 0 -1.593155 -1.391359 0.638310 3 6 0 -0.533967 -0.468767 0.608186 4 6 0 -0.724880 0.790889 0.009134 5 6 0 -1.969279 1.104692 -0.559353 6 6 0 -3.019949 0.187587 -0.515651 7 1 0 0.889836 -1.907844 1.370509 8 1 0 -3.649108 -1.780008 0.117179 9 1 0 -1.446373 -2.369721 1.092248 10 6 0 0.787467 -0.823928 1.186617 11 6 0 0.354787 1.833482 -0.016523 12 1 0 -2.118473 2.071380 -1.039512 13 1 0 -3.983220 0.441483 -0.954022 14 1 0 0.284710 2.490957 0.876139 15 8 0 1.887238 -0.922578 -1.237602 16 8 0 1.704423 1.354078 0.014978 17 16 0 2.111212 -0.266433 0.045521 18 1 0 0.942028 -0.327096 2.163151 19 1 0 0.310260 2.455619 -0.934722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395026 0.000000 3 C 2.429216 1.404978 0.000000 4 C 2.806148 2.431454 1.407850 0.000000 5 C 2.419277 2.793946 2.428793 1.403631 0.000000 6 C 1.399516 2.420834 2.806050 2.430374 1.395314 7 H 4.026264 2.639719 2.163168 3.426924 4.579768 8 H 1.089016 2.156286 3.415339 3.895163 3.406026 9 H 2.154197 1.088484 2.163430 3.418062 3.882366 10 C 3.789696 2.507983 1.485567 2.506251 3.790466 11 C 4.306156 3.823988 2.545681 1.501113 2.495412 12 H 3.404621 3.883504 3.417296 2.163658 1.089632 13 H 2.160778 3.406940 3.894406 3.415632 2.156750 14 H 4.791147 4.319180 3.082531 2.158981 3.010454 15 O 4.902314 3.981449 3.078167 3.363552 4.409373 16 O 5.139269 4.335895 2.947040 2.493737 3.726678 17 S 5.005991 3.916528 2.711919 3.026990 4.346983 18 H 4.369339 3.144034 2.148616 2.944190 4.235298 19 H 4.825137 4.571287 3.412524 2.175708 2.676230 6 7 8 9 10 6 C 0.000000 7 H 4.820254 0.000000 8 H 2.160496 4.710540 0.000000 9 H 3.406069 2.397631 2.480032 0.000000 10 C 4.291538 1.104160 4.662722 2.718165 0.000000 11 C 3.787736 4.025873 5.395031 4.705366 2.948998 12 H 2.153083 5.540067 4.302786 4.971870 4.667220 13 H 1.088358 5.888078 2.488800 4.304147 5.379875 14 H 4.261850 4.467665 5.855944 5.164257 3.367140 15 O 5.082732 2.961049 5.763831 4.316873 2.663845 16 O 4.895095 3.625072 6.204291 4.995469 2.637661 17 S 5.181685 2.437536 5.956284 4.263317 1.834449 18 H 4.810212 1.769115 5.232158 3.320183 1.106504 19 H 4.050912 4.968884 5.892676 5.520714 3.934875 11 12 13 14 15 11 C 0.000000 12 H 2.687028 0.000000 13 H 4.651331 2.478135 0.000000 14 H 1.110869 3.101782 5.075930 0.000000 15 O 3.381613 5.004872 6.033520 4.322988 0.000000 16 O 1.432598 4.030012 5.841325 2.012382 2.604906 17 S 2.738343 4.953070 6.216296 3.410167 1.458456 18 H 3.124728 5.037499 5.879248 3.167000 3.579546 19 H 1.110012 2.461172 4.742478 1.811386 3.740429 16 17 18 19 16 O 0.000000 17 S 1.671067 0.000000 18 H 2.832356 2.419717 0.000000 19 H 2.014699 3.407913 4.211823 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 2.848470 -0.906034 0.151088 2 6 0 1.628737 -1.426604 -0.281760 3 6 0 0.518819 -0.583164 -0.456837 4 6 0 0.640504 0.792865 -0.185212 5 6 0 1.867740 1.302512 0.266817 6 6 0 2.968776 0.460619 0.427551 7 1 0 -0.824300 -2.239428 -0.820316 8 1 0 3.706025 -1.564813 0.279792 9 1 0 1.535777 -2.492511 -0.481758 10 6 0 -0.783016 -1.139454 -0.907036 11 6 0 -0.496725 1.750318 -0.393377 12 1 0 1.963903 2.363627 0.495036 13 1 0 3.918127 0.865357 0.773157 14 1 0 -0.468611 2.173481 -1.420106 15 8 0 -1.863535 -0.704310 1.488627 16 8 0 -1.816962 1.205342 -0.282418 17 16 0 -2.130818 -0.393414 0.088984 18 1 0 -0.970420 -0.904435 -1.971929 19 1 0 -0.483272 2.578751 0.345301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945688 0.7778457 0.6512456 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 344.1461695647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003846 0.001096 0.000056 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772719189113E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112280 -0.000102513 -0.000061162 2 6 -0.000050324 -0.000030402 0.000018210 3 6 -0.000020120 0.000324814 -0.000177650 4 6 0.000192599 -0.000410885 0.000452208 5 6 -0.000102823 0.000143577 0.000082669 6 6 0.000085529 0.000039489 -0.000100679 7 1 0.000017196 -0.000144730 -0.000040821 8 1 0.000005546 -0.000013220 -0.000024088 9 1 0.000002573 -0.000005546 0.000002693 10 6 0.000199905 0.000212850 -0.000076112 11 6 -0.000101261 -0.000079224 -0.000460323 12 1 -0.000006997 0.000016614 0.000017576 13 1 0.000004454 -0.000008895 -0.000019667 14 1 0.000041627 0.000284717 0.000195271 15 8 -0.000238491 -0.000332235 -0.000193631 16 8 0.000167986 0.000135777 0.000737646 17 16 -0.000046366 -0.000052271 -0.000112530 18 1 -0.000069317 0.000004621 0.000093886 19 1 -0.000193997 0.000017461 -0.000333497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737646 RMS 0.000190875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370841 RMS 0.000127236 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 3.6884D-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 --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10396 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21485 0.21770 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26310 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34994 Eigenvalues --- 0.35000 0.35607 0.39245 0.40263 0.41467 Eigenvalues --- 0.41983 0.44737 0.45346 0.45805 0.46628 Eigenvalues --- 0.93408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15637408D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92294 -0.24600 -0.95320 0.27627 Iteration 1 RMS(Cart)= 0.03153560 RMS(Int)= 0.00071918 Iteration 2 RMS(Cart)= 0.00082049 RMS(Int)= 0.00025879 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025879 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 2.63591 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64467 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00032 0.00080 2.65583 R5 2.05694 0.00001 0.00012 0.00002 0.00013 2.05707 R6 2.66045 -0.00028 -0.00030 -0.00039 -0.00086 2.65959 R7 2.80732 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65248 0.00005 0.00048 0.00043 0.00085 2.65333 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00038 2.63638 R11 2.05911 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.08656 0.00014 0.00039 0.00067 0.00105 2.08761 R14 3.46661 -0.00025 -0.00309 -0.00111 -0.00403 3.46258 R15 2.09099 0.00008 0.00088 0.00023 0.00111 2.09210 R16 2.09924 0.00032 0.00018 0.00029 0.00048 2.09972 R17 2.70722 0.00020 -0.00201 -0.00049 -0.00264 2.70458 R18 2.09762 0.00029 -0.00023 0.00039 0.00015 2.09777 R19 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75627 R20 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00065 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09401 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10061 -0.00002 0.00107 0.00035 0.00130 2.10191 A5 2.09105 0.00001 -0.00065 -0.00019 -0.00078 2.09027 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10047 -0.00012 -0.00380 -0.00160 -0.00491 2.09556 A9 2.09464 0.00007 0.00455 0.00176 0.00574 2.10038 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A11 2.13078 0.00024 0.00514 0.00293 0.00724 2.13803 A12 2.06627 -0.00026 -0.00476 -0.00265 -0.00676 2.05951 A13 2.10360 -0.00003 0.00094 0.00034 0.00112 2.10472 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.96276 0.00004 -0.00238 -0.00068 -0.00292 1.95985 A20 1.90395 -0.00021 0.00975 0.00155 0.01100 1.91494 A21 1.93964 0.00003 -0.00243 -0.00087 -0.00329 1.93635 A22 1.91243 -0.00004 -0.00248 -0.00041 -0.00271 1.90972 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00034 1.85514 A24 1.88780 0.00021 -0.00263 0.00046 -0.00217 1.88563 A25 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A26 2.03174 -0.00023 0.00467 0.00122 0.00465 2.03639 A27 1.95472 -0.00017 -0.00133 -0.00147 -0.00255 1.95217 A28 1.81298 0.00003 -0.00300 -0.00225 -0.00493 1.80804 A29 1.90759 0.00002 -0.00014 0.00022 0.00000 1.90758 A30 1.81681 0.00021 0.00228 0.00208 0.00483 1.82164 A31 2.15826 -0.00015 0.00001 -0.00137 -0.00269 2.15557 A32 1.87519 -0.00033 0.00286 0.00010 0.00300 1.87820 A33 1.70159 0.00014 0.00092 -0.00078 -0.00053 1.70105 A34 1.96364 0.00014 -0.00493 -0.00030 -0.00513 1.95850 D1 0.01198 -0.00008 0.00255 -0.00012 0.00245 0.01443 D2 -3.12613 0.00000 0.00268 -0.00095 0.00175 -3.12438 D3 -3.13617 -0.00006 0.00303 -0.00007 0.00297 -3.13320 D4 0.00891 0.00001 0.00316 -0.00090 0.00227 0.01118 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00446 D6 3.13274 0.00001 -0.00129 0.00012 -0.00119 3.13155 D7 -3.13751 0.00000 -0.00240 -0.00013 -0.00251 -3.14002 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00401 D9 -0.00659 0.00005 0.00045 0.00014 0.00056 -0.00603 D10 -3.13278 0.00011 -0.00541 -0.00060 -0.00596 -3.13873 D11 3.13152 -0.00002 0.00032 0.00096 0.00126 3.13278 D12 0.00533 0.00003 -0.00553 0.00023 -0.00526 0.00007 D13 -0.00817 0.00004 -0.00404 0.00005 -0.00399 -0.01216 D14 3.10819 0.00012 -0.00867 0.00125 -0.00735 3.10083 D15 3.11807 -0.00002 0.00169 0.00075 0.00245 3.12052 D16 -0.04876 0.00006 -0.00294 0.00196 -0.00091 -0.04967 D17 0.25712 -0.00001 0.03107 0.00880 0.03992 0.29704 D18 2.38258 -0.00019 0.03318 0.00891 0.04225 2.42483 D19 -1.82070 -0.00004 0.03464 0.00992 0.04454 -1.77616 D20 -2.86901 0.00005 0.02526 0.00807 0.03341 -2.83560 D21 -0.74355 -0.00013 0.02737 0.00819 0.03574 -0.70781 D22 1.33635 0.00002 0.02883 0.00920 0.03803 1.37438 D23 0.01772 -0.00009 0.00470 -0.00024 0.00448 0.02221 D24 -3.12350 0.00000 0.00490 -0.00099 0.00394 -3.11956 D25 -3.09957 -0.00018 0.00905 -0.00148 0.00750 -3.09207 D26 0.04239 -0.00009 0.00925 -0.00222 0.00696 0.04935 D27 -1.58243 -0.00005 -0.03840 -0.02020 -0.05854 -1.64098 D28 0.48084 -0.00004 -0.04099 -0.02215 -0.06331 0.41754 D29 2.56820 -0.00007 -0.03551 -0.01962 -0.05537 2.51282 D30 1.53420 0.00004 -0.04294 -0.01898 -0.06178 1.47242 D31 -2.68571 0.00004 -0.04552 -0.02093 -0.06654 -2.75225 D32 -0.59836 0.00002 -0.04005 -0.01839 -0.05861 -0.65697 D33 -0.01244 0.00007 -0.00173 0.00026 -0.00149 -0.01393 D34 3.13553 0.00007 -0.00235 0.00006 -0.00229 3.13324 D35 3.12879 -0.00003 -0.00193 0.00100 -0.00095 3.12783 D36 -0.00643 -0.00002 -0.00255 0.00080 -0.00175 -0.00818 D37 -1.02291 0.00000 -0.01019 -0.00059 -0.01084 -1.03375 D38 1.01023 0.00012 -0.01432 -0.00121 -0.01576 0.99447 D39 1.13274 -0.00011 -0.00838 -0.00068 -0.00903 1.12371 D40 -3.11731 0.00000 -0.01250 -0.00131 -0.01394 -3.13125 D41 -3.13476 -0.00003 -0.01143 -0.00072 -0.01205 3.13637 D42 -1.10163 0.00008 -0.01556 -0.00134 -0.01697 -1.11860 D43 0.02270 0.00006 0.05512 0.03097 0.08606 0.10875 D44 2.14912 0.00014 0.05259 0.03031 0.08271 2.23183 D45 -2.13754 0.00026 0.05215 0.03048 0.08264 -2.05490 D46 -0.68950 -0.00012 -0.02736 -0.01927 -0.04638 -0.73589 D47 1.27297 -0.00037 -0.02522 -0.01964 -0.04487 1.22809 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108278 0.001800 NO RMS Displacement 0.031464 0.001200 NO Predicted change in Energy=-2.514234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839141 -1.055770 0.100295 2 6 0 -1.597834 -1.391073 0.641015 3 6 0 -0.532667 -0.475162 0.599971 4 6 0 -0.722133 0.784691 0.001943 5 6 0 -1.969524 1.102902 -0.558590 6 6 0 -3.025583 0.192928 -0.503512 7 1 0 0.890855 -1.931782 1.324521 8 1 0 -3.661635 -1.768148 0.143101 9 1 0 -1.452825 -2.369594 1.095350 10 6 0 0.787209 -0.842129 1.175138 11 6 0 0.353919 1.831374 -0.032609 12 1 0 -2.116802 2.068655 -1.041412 13 1 0 -3.991002 0.451951 -0.934036 14 1 0 0.248486 2.526285 0.827957 15 8 0 1.936781 -0.870671 -1.228974 16 8 0 1.704139 1.368503 0.072276 17 16 0 2.127356 -0.247724 0.076015 18 1 0 0.928350 -0.377454 2.170027 19 1 0 0.334595 2.412757 -0.978086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394866 0.000000 3 C 2.430351 1.405403 0.000000 4 C 2.806901 2.430887 1.407396 0.000000 5 C 2.418724 2.792331 2.428396 1.404079 0.000000 6 C 1.399497 2.420221 2.806893 2.431367 1.395115 7 H 4.022312 2.636876 2.161742 3.424933 4.575716 8 H 1.088950 2.156243 3.416283 3.895842 3.405662 9 H 2.153634 1.088554 2.163554 3.417449 3.880814 10 C 3.788316 2.505005 1.485783 2.510187 3.793221 11 C 4.306843 3.827175 2.550745 1.501542 2.491127 12 H 3.404013 3.881959 3.416815 2.163852 1.089719 13 H 2.160983 3.406579 3.895228 3.416471 2.156634 14 H 4.784773 4.334690 3.109801 2.158136 2.977935 15 O 4.960912 4.032514 3.098328 3.365294 4.427597 16 O 5.149687 4.340707 2.946330 2.496513 3.736888 17 S 5.031861 3.937450 2.720658 3.031659 4.360200 18 H 4.351769 3.122004 2.146904 2.962307 4.246702 19 H 4.823504 4.563430 3.403305 2.174335 2.683405 6 7 8 9 10 6 C 0.000000 7 H 4.816075 0.000000 8 H 2.160669 4.706134 0.000000 9 H 3.405355 2.395211 2.479387 0.000000 10 C 4.292620 1.104718 4.659917 2.712428 0.000000 11 C 3.785140 4.036266 5.395564 4.710069 2.965470 12 H 2.152573 5.535985 4.302399 4.970379 4.671085 13 H 1.088338 5.883518 2.489487 4.303703 5.380944 14 H 4.235196 4.531399 5.848096 5.189951 3.428844 15 O 5.126655 2.956391 5.833551 4.374777 2.664973 16 O 4.907522 3.622351 6.215716 4.998646 2.635139 17 S 5.204114 2.433876 5.985701 4.284749 1.832316 18 H 4.806946 1.769809 5.206768 3.285354 1.107090 19 H 4.055078 4.948378 5.891255 5.510435 3.928806 11 12 13 14 15 11 C 0.000000 12 H 2.679263 0.000000 13 H 4.646904 2.477476 0.000000 14 H 1.111122 3.049352 5.037930 0.000000 15 O 3.352281 5.010624 6.080701 4.315161 0.000000 16 O 1.431203 4.041052 5.855541 2.007596 2.600245 17 S 2.734873 4.962574 6.240517 3.433759 1.458553 18 H 3.171829 5.056654 5.875640 3.270332 3.579581 19 H 1.110093 2.476240 4.749473 1.811655 3.662082 16 17 18 19 16 O 0.000000 17 S 1.670724 0.000000 18 H 2.837389 2.416471 0.000000 19 H 2.017270 3.376875 4.248346 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 2.865126 -0.898588 0.147542 2 6 0 1.642636 -1.429243 -0.264253 3 6 0 0.524570 -0.594412 -0.432008 4 6 0 0.641883 0.784280 -0.174695 5 6 0 1.871607 1.303774 0.260442 6 6 0 2.980130 0.470618 0.413321 7 1 0 -0.813542 -2.264903 -0.735398 8 1 0 3.728702 -1.550990 0.267620 9 1 0 1.553734 -2.497380 -0.454333 10 6 0 -0.774670 -1.168796 -0.867454 11 6 0 -0.494965 1.743170 -0.381418 12 1 0 1.963736 2.366904 0.481249 13 1 0 3.931087 0.884156 0.743694 14 1 0 -0.437354 2.202966 -1.391300 15 8 0 -1.904210 -0.654056 1.490779 16 8 0 -1.815550 1.193235 -0.337042 17 16 0 -2.140729 -0.392776 0.075445 18 1 0 -0.950228 -0.979263 -1.943979 19 1 0 -0.504300 2.544669 0.386578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113383 0.7716911 0.6464044 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 343.9583241008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 0.001811 -0.000003 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) = -0.773087400494E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 0.000187857 -0.000134818 -0.000060007 2 6 -0.000089515 -0.000106047 -0.000053755 3 6 0.000009361 0.000397168 -0.000248517 4 6 0.000219324 -0.000414323 0.000647332 5 6 -0.000200368 0.000165575 0.000038347 6 6 0.000143588 0.000068055 -0.000149574 7 1 -0.000014682 -0.000105541 0.000012604 8 1 0.000006634 -0.000029849 -0.000068984 9 1 0.000005115 0.000013322 0.000028260 10 6 0.000206877 0.000072425 0.000188127 11 6 -0.000303090 0.000028051 -0.000636890 12 1 -0.000017111 0.000036716 0.000086938 13 1 -0.000000147 -0.000025461 -0.000031037 14 1 0.000091125 0.000378318 0.000217263 15 8 -0.000342235 -0.000616758 -0.000388275 16 8 0.000353095 0.000333933 0.001083049 17 16 0.000080967 -0.000043127 -0.000263315 18 1 -0.000083847 -0.000021046 0.000036609 19 1 -0.000252948 0.000003407 -0.000438177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083049 RMS 0.000273497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655529 RMS 0.000199067 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.68D-05 DEPred=-2.51D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2031D-01 7.2558D-01 Trust test= 1.46D+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 0.06146 0.06704 0.07186 Eigenvalues --- 0.08799 0.09673 0.10480 0.12383 0.12517 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17560 Eigenvalues --- 0.21597 0.21999 0.22249 0.22765 0.23695 Eigenvalues --- 0.24582 0.26292 0.31468 0.32516 0.32997 Eigenvalues --- 0.33137 0.33389 0.34861 0.34913 0.34988 Eigenvalues --- 0.35000 0.35191 0.39261 0.40627 0.41460 Eigenvalues --- 0.43621 0.44828 0.45440 0.45815 0.47096 Eigenvalues --- 0.94764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.42828844D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.81420 9.22289 -2.67786 -2.76613 1.03530 Iteration 1 RMS(Cart)= 0.05457357 RMS(Int)= 0.00243332 Iteration 2 RMS(Cart)= 0.00272167 RMS(Int)= 0.00101462 Iteration 3 RMS(Cart)= 0.00000567 RMS(Int)= 0.00101462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64467 0.00007 -0.00037 0.00006 0.00012 2.64479 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65583 0.00004 -0.00143 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00013 -0.00003 -0.00016 2.05691 R6 2.65959 -0.00021 0.00291 -0.00199 0.00019 2.65979 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65333 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83750 0.00003 -0.00118 -0.00089 -0.00277 2.83474 R10 2.63638 -0.00011 0.00127 -0.00045 0.00100 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05670 R13 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08636 R14 3.46258 -0.00015 0.00650 -0.00196 0.00525 3.46782 R15 2.09210 0.00001 -0.00162 0.00055 -0.00107 2.09103 R16 2.09972 0.00040 -0.00106 0.00055 -0.00051 2.09920 R17 2.70458 0.00047 0.00480 -0.00171 0.00258 2.70716 R18 2.09777 0.00038 -0.00106 0.00082 -0.00024 2.09754 R19 2.75627 0.00066 -0.00170 0.00041 -0.00129 2.75497 R20 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09444 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10191 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09027 0.00003 0.00110 -0.00017 0.00117 2.09144 A6 2.09100 0.00000 0.00095 0.00007 0.00126 2.09226 A7 2.08721 0.00005 0.00108 0.00010 0.00137 2.08858 A8 2.09556 -0.00022 0.00853 -0.00027 0.01021 2.10577 A9 2.10038 0.00017 -0.00963 0.00018 -0.01167 2.08871 A10 2.08531 -0.00001 0.00074 0.00025 0.00166 2.08696 A11 2.13803 0.00035 -0.01389 0.00206 -0.01505 2.12298 A12 2.05951 -0.00034 0.01317 -0.00238 0.01331 2.07282 A13 2.10472 -0.00003 -0.00167 0.00001 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00118 2.09303 A15 2.08661 0.00003 0.00104 -0.00024 0.00112 2.08773 A16 2.09228 0.00001 0.00090 -0.00020 0.00075 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.95985 0.00008 0.00463 -0.00061 0.00454 1.96439 A20 1.91494 -0.00040 -0.01545 0.00036 -0.01616 1.89878 A21 1.93635 0.00007 0.00652 -0.00109 0.00545 1.94180 A22 1.90972 -0.00001 0.00288 -0.00100 0.00256 1.91228 A23 1.85514 -0.00005 0.00096 0.00024 0.00100 1.85614 A24 1.88563 0.00034 0.00105 0.00219 0.00319 1.88882 A25 1.92851 0.00028 0.00034 0.00033 0.00176 1.93027 A26 2.03639 -0.00035 -0.00450 -0.00017 -0.00950 2.02689 A27 1.95217 -0.00024 0.00650 -0.00150 0.00601 1.95818 A28 1.80804 0.00004 0.01137 -0.00171 0.01083 1.81888 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90751 A30 1.82164 0.00029 -0.01345 0.00258 -0.00898 1.81266 A31 2.15557 -0.00026 0.01211 -0.00191 0.00488 2.16044 A32 1.87820 -0.00053 -0.00391 0.00017 -0.00354 1.87466 A33 1.70105 0.00024 0.00579 -0.00202 0.00119 1.70224 A34 1.95850 0.00028 0.00574 -0.00043 0.00568 1.96419 D1 0.01443 -0.00013 -0.00143 0.00003 -0.00131 0.01312 D2 -3.12438 -0.00003 0.00047 -0.00058 -0.00001 -3.12439 D3 -3.13320 -0.00011 -0.00106 -0.00059 -0.00162 -3.13481 D4 0.01118 0.00000 0.00085 -0.00120 -0.00032 0.01086 D5 -0.00446 0.00004 0.00236 -0.00087 0.00149 -0.00297 D6 3.13155 0.00003 0.00160 -0.00066 0.00088 3.13243 D7 -3.14002 0.00002 0.00199 -0.00025 0.00180 -3.13822 D8 -0.00401 0.00001 0.00122 -0.00004 0.00118 -0.00283 D9 -0.00603 0.00008 -0.00180 0.00063 -0.00126 -0.00728 D10 -3.13873 0.00015 0.00823 -0.00167 0.00679 -3.13195 D11 3.13278 -0.00003 -0.00370 0.00124 -0.00256 3.13022 D12 0.00007 0.00005 0.00633 -0.00106 0.00549 0.00556 D13 -0.01216 0.00006 0.00402 -0.00044 0.00359 -0.00857 D14 3.10083 0.00020 0.00409 -0.00372 0.00073 3.10156 D15 3.12052 -0.00001 -0.00609 0.00186 -0.00426 3.11626 D16 -0.04967 0.00012 -0.00603 -0.00142 -0.00712 -0.05679 D17 0.29704 -0.00008 -0.07016 0.00956 -0.06040 0.23665 D18 2.42483 -0.00032 -0.07426 0.00813 -0.06546 2.35937 D19 -1.77616 -0.00011 -0.07876 0.01039 -0.06845 -1.84462 D20 -2.83560 0.00000 -0.06002 0.00725 -0.05242 -2.88802 D21 -0.70781 -0.00024 -0.06411 0.00581 -0.05748 -0.76529 D22 1.37438 -0.00003 -0.06862 0.00808 -0.06048 1.31390 D23 0.02221 -0.00016 -0.00315 -0.00040 -0.00345 0.01876 D24 -3.11956 -0.00003 -0.00145 -0.00075 -0.00208 -3.12164 D25 -3.09207 -0.00030 -0.00262 0.00266 -0.00021 -3.09227 D26 0.04935 -0.00017 -0.00092 0.00231 0.00116 0.05051 D27 -1.64098 -0.00005 0.12613 -0.01142 0.11492 -1.52606 D28 0.41754 -0.00003 0.13830 -0.01353 0.12392 0.54146 D29 2.51282 -0.00010 0.12196 -0.01140 0.10957 2.62239 D30 1.47242 0.00009 0.12595 -0.01461 0.11190 1.58432 D31 -2.75225 0.00011 0.13812 -0.01672 0.12090 -2.63135 D32 -0.65697 0.00004 0.12177 -0.01459 0.10655 -0.55042 D33 -0.01393 0.00010 -0.00008 0.00107 0.00090 -0.01303 D34 3.13324 0.00011 0.00069 0.00085 0.00151 3.13475 D35 3.12783 -0.00002 -0.00177 0.00141 -0.00046 3.12737 D36 -0.00818 -0.00001 -0.00101 0.00120 0.00015 -0.00803 D37 -1.03375 -0.00004 0.01377 0.00325 0.01677 -1.01698 D38 0.99447 0.00021 0.02129 0.00198 0.02239 1.01686 D39 1.12371 -0.00021 0.01127 0.00206 0.01350 1.13721 D40 -3.13125 0.00004 0.01879 0.00080 0.01912 -3.11213 D41 3.13637 -0.00009 0.01439 0.00301 0.01780 -3.12902 D42 -1.11860 0.00016 0.02190 0.00175 0.02342 -1.09517 D43 0.10875 0.00002 -0.18950 0.02354 -0.16588 -0.05712 D44 2.23183 0.00020 -0.18326 0.02260 -0.16135 2.07048 D45 -2.05490 0.00034 -0.18435 0.02358 -0.16069 -2.21559 D46 -0.73589 -0.00019 0.10939 -0.01724 0.09302 -0.64287 D47 1.22809 -0.00058 0.10969 -0.01818 0.09141 1.31950 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195361 0.001800 NO RMS Displacement 0.054776 0.001200 NO Predicted change in Energy=-1.652353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827779 -1.064062 0.079873 2 6 0 -1.591262 -1.390604 0.637982 3 6 0 -0.535022 -0.465383 0.610264 4 6 0 -0.726236 0.792344 0.008090 5 6 0 -1.967533 1.103161 -0.566920 6 6 0 -3.016659 0.183698 -0.525261 7 1 0 0.892233 -1.888555 1.397577 8 1 0 -3.644816 -1.783466 0.110139 9 1 0 -1.443947 -2.368209 1.093342 10 6 0 0.787995 -0.809017 1.191001 11 6 0 0.354587 1.832517 -0.001751 12 1 0 -2.115969 2.068001 -1.051034 13 1 0 -3.978614 0.434881 -0.968057 14 1 0 0.309390 2.451750 0.919387 15 8 0 1.861574 -0.956223 -1.242036 16 8 0 1.700752 1.343411 -0.031105 17 16 0 2.101531 -0.276748 0.025290 18 1 0 0.949915 -0.290380 2.154947 19 1 0 0.292405 2.493423 -0.891338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395381 0.000000 3 C 2.428264 1.404438 0.000000 4 C 2.804974 2.431110 1.407499 0.000000 5 C 2.419757 2.795037 2.428617 1.402877 0.000000 6 C 1.399560 2.421429 2.805218 2.429188 1.395641 7 H 4.031702 2.644369 2.163871 3.425979 4.581252 8 H 1.089040 2.156396 3.414424 3.894011 3.406510 9 H 2.154741 1.088470 2.163390 3.417890 3.883429 10 C 3.791237 2.510964 1.485164 2.501305 3.786772 11 C 4.303985 3.818913 2.538958 1.500078 2.498723 12 H 3.405208 3.884590 3.417212 2.163424 1.089640 13 H 2.160882 3.407522 3.893572 3.414471 2.156840 14 H 4.786183 4.295970 3.052582 2.157919 3.035157 15 O 4.873306 3.955406 3.068487 3.364084 4.399875 16 O 5.129897 4.331267 2.946485 2.489073 3.714988 17 S 4.992087 3.905481 2.707247 3.023163 4.337296 18 H 4.378983 3.157413 2.149816 2.931001 4.226349 19 H 4.830579 4.579595 3.419645 2.177216 2.673086 6 7 8 9 10 6 C 0.000000 7 H 4.824000 0.000000 8 H 2.160567 4.717346 0.000000 9 H 3.406689 2.404239 2.480410 0.000000 10 C 4.290272 1.104057 4.665579 2.724368 0.000000 11 C 3.789191 4.011677 5.392873 4.698942 2.930563 12 H 2.153666 5.540696 4.303428 4.972919 4.662291 13 H 1.088356 5.892345 2.488975 4.304790 5.378604 14 H 4.277110 4.405295 5.850444 5.131906 3.306878 15 O 5.060667 2.962503 5.730013 4.286510 2.663440 16 O 4.882939 3.624974 6.194547 4.992959 2.638108 17 S 5.168267 2.437928 5.941204 4.252688 1.835094 18 H 4.810611 1.769491 5.246151 3.342896 1.106524 19 H 4.052005 4.980026 5.898851 5.530763 3.935461 11 12 13 14 15 11 C 0.000000 12 H 2.694457 0.000000 13 H 4.654435 2.478591 0.000000 14 H 1.110851 3.148363 5.100705 0.000000 15 O 3.403878 5.000326 6.009828 4.323807 0.000000 16 O 1.432567 4.016547 5.827393 2.016864 2.603946 17 S 2.738894 4.944049 6.201719 3.384654 1.457868 18 H 3.084227 5.023935 5.879589 3.075087 3.579660 19 H 1.109968 2.450868 4.741844 1.811284 3.805961 16 17 18 19 16 O 0.000000 17 S 1.669946 0.000000 18 H 2.830522 2.421125 0.000000 19 H 2.011460 3.433219 4.178724 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 2.839774 -0.909752 0.151103 2 6 0 1.621306 -1.424831 -0.292876 3 6 0 0.515933 -0.576680 -0.469617 4 6 0 0.639674 0.796816 -0.188105 5 6 0 1.863832 1.300942 0.275960 6 6 0 2.961741 0.454666 0.437905 7 1 0 -0.833473 -2.219849 -0.871406 8 1 0 3.694993 -1.571538 0.280134 9 1 0 1.526474 -2.489316 -0.499382 10 6 0 -0.788037 -1.118289 -0.930089 11 6 0 -0.496614 1.750854 -0.409232 12 1 0 1.960575 2.359985 0.513413 13 1 0 3.909839 0.854669 0.792344 14 1 0 -0.488403 2.133347 -1.452123 15 8 0 -1.844231 -0.735659 1.484856 16 8 0 -1.813783 1.212872 -0.242233 17 16 0 -2.125142 -0.392534 0.096068 18 1 0 -0.981239 -0.854458 -1.987189 19 1 0 -0.468022 2.607638 0.295843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871279 0.7813347 0.6543253 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 344.3133893489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011133 -0.002684 0.000092 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) = -0.772026275274E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194480 -0.000040326 -0.000045620 2 6 -0.000174766 -0.000196649 -0.000045495 3 6 0.000010669 -0.000126205 0.000178967 4 6 -0.000228679 0.000104189 0.000507750 5 6 -0.000387938 0.000122104 -0.000160758 6 6 0.000121236 0.000000253 -0.000082430 7 1 -0.000055392 -0.000117799 0.000021084 8 1 0.000014147 -0.000006872 -0.000049721 9 1 -0.000003942 0.000028575 0.000021756 10 6 0.000284130 -0.000278538 0.000177059 11 6 -0.000167376 0.000374982 -0.000641973 12 1 -0.000016631 0.000012040 0.000069102 13 1 0.000009758 -0.000036308 -0.000021909 14 1 0.000084952 0.000263777 0.000139928 15 8 -0.000238667 -0.000536516 -0.000418304 16 8 0.000682869 0.000672887 0.000607258 17 16 0.000179973 -0.000183260 0.000020728 18 1 -0.000125458 -0.000098985 -0.000001062 19 1 -0.000183366 0.000042650 -0.000276360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682869 RMS 0.000251357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908682 RMS 0.000208151 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=-6.42D-01 Trust test=-6.42D-01 RLast= 4.49D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00750 0.01447 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05935 0.06457 0.07112 Eigenvalues --- 0.07611 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14629 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23491 Eigenvalues --- 0.24445 0.24731 0.32348 0.32503 0.32886 Eigenvalues --- 0.33135 0.33205 0.34309 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37446 0.39723 0.41453 Eigenvalues --- 0.43782 0.45086 0.45795 0.46230 0.57823 Eigenvalues --- 0.92255 Eigenvalue 1 is 6.05D-05 Eigenvector: D43 D44 D45 D28 D31 1 -0.37894 -0.37381 -0.37097 0.27488 0.26483 D27 D30 D29 D32 D46 1 0.25745 0.24740 0.24437 0.23432 0.22848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94329584D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.135D+01 DidBck=T Rises=F En-DIIS coefs: 0.32520 0.00000 0.00000 0.00000 0.67480 Iteration 1 RMS(Cart)= 0.11445950 RMS(Int)= 0.24399504 Iteration 2 RMS(Cart)= 0.09677994 RMS(Int)= 0.17418814 Iteration 3 RMS(Cart)= 0.06957426 RMS(Int)= 0.11006235 Iteration 4 RMS(Cart)= 0.06655347 RMS(Int)= 0.05555817 Iteration 5 RMS(Cart)= 0.03826349 RMS(Int)= 0.03362700 Iteration 6 RMS(Cart)= 0.00711950 RMS(Int)= 0.03320433 Iteration 7 RMS(Cart)= 0.00023790 RMS(Int)= 0.03320394 Iteration 8 RMS(Cart)= 0.00001040 RMS(Int)= 0.03320394 Iteration 9 RMS(Cart)= 0.00000071 RMS(Int)= 0.03320394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00037 -0.00866 -0.00053 2.63636 R2 2.64479 0.00003 0.00010 -0.00048 0.01242 2.65721 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01344 0.00953 2.66353 R5 2.05691 -0.00002 -0.00007 0.00095 0.00088 2.05778 R6 2.65979 0.00056 0.00064 -0.00387 -0.01114 2.64864 R7 2.80655 0.00011 0.00056 0.00526 0.03838 2.84494 R8 2.65105 0.00033 0.00057 0.01704 0.00913 2.66019 R9 2.83474 0.00059 0.00091 0.01980 -0.00654 2.82819 R10 2.63738 -0.00007 -0.00029 -0.00860 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00041 2.05954 R12 2.05670 -0.00001 0.00003 0.00008 0.00010 2.05680 R13 2.08636 0.00011 -0.00013 0.00576 0.00563 2.09200 R14 3.46782 0.00014 0.00155 -0.03626 -0.00855 3.45927 R15 2.09103 -0.00007 -0.00070 0.00427 0.00356 2.09459 R16 2.09920 0.00026 0.00010 0.00283 0.00293 2.10213 R17 2.70716 0.00073 0.00190 -0.00974 -0.03729 2.66987 R18 2.09754 0.00026 0.00047 0.00228 0.00274 2.10028 R19 2.75497 0.00065 0.00102 0.01323 0.01425 2.76922 R20 3.15574 0.00091 0.00235 0.01823 0.00780 3.16354 A1 2.09574 0.00012 0.00021 -0.00808 -0.00165 2.09409 A2 2.09338 -0.00005 0.00009 0.00598 0.00296 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A4 2.09947 -0.00002 -0.00019 0.01723 0.00589 2.10536 A5 2.09144 0.00002 0.00030 -0.00681 -0.00095 2.09050 A6 2.09226 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08858 -0.00001 0.00020 -0.00737 -0.00935 2.07923 A8 2.10577 -0.00018 -0.00028 -0.07540 -0.02864 2.07713 A9 2.08871 0.00019 -0.00001 0.08341 0.03784 2.12655 A10 2.08696 -0.00014 -0.00032 -0.01459 0.00983 2.09679 A11 2.12298 0.00025 0.00091 0.11953 0.01453 2.13751 A12 2.07282 -0.00010 -0.00039 -0.10401 -0.02405 2.04877 A13 2.10242 -0.00005 -0.00005 0.01826 -0.00150 2.10092 A14 2.09303 0.00002 -0.00009 -0.01046 -0.00072 2.09232 A15 2.08773 0.00003 0.00015 -0.00779 0.00220 2.08992 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00049 2.09501 A18 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A19 1.96439 0.00007 0.00091 -0.02684 -0.01192 1.95247 A20 1.89878 -0.00032 -0.00542 0.08505 0.05952 1.95830 A21 1.94180 -0.00001 0.00086 -0.03067 -0.03399 1.90781 A22 1.91228 0.00009 0.00203 -0.00921 0.00165 1.91393 A23 1.85614 -0.00005 -0.00012 -0.00583 -0.00871 1.84742 A24 1.88882 0.00024 0.00200 -0.01503 -0.00966 1.87916 A25 1.93027 0.00020 0.00247 -0.00358 0.05617 1.98644 A26 2.02689 -0.00027 -0.00108 0.08315 -0.08351 1.94339 A27 1.95818 -0.00013 -0.00141 -0.05638 -0.04083 1.91736 A28 1.81888 -0.00001 -0.00124 -0.08507 -0.02992 1.78896 A29 1.90751 -0.00002 0.00024 0.00030 -0.00781 1.89969 A30 1.81266 0.00024 0.00099 0.06079 0.11152 1.92418 A31 2.16044 -0.00031 -0.00169 -0.02447 -0.18458 1.97586 A32 1.87466 -0.00040 -0.00252 0.01477 0.00174 1.87640 A33 1.70224 0.00044 -0.00139 -0.01958 -0.11221 1.59004 A34 1.96419 0.00011 0.00406 -0.02159 -0.00656 1.95762 D1 0.01312 -0.00007 -0.00343 -0.01209 -0.01588 -0.00276 D2 -3.12439 0.00000 -0.00343 -0.01872 -0.02352 3.13527 D3 -3.13481 -0.00007 -0.00377 -0.00961 -0.01302 3.13535 D4 0.01086 0.00000 -0.00377 -0.01624 -0.02066 -0.00980 D5 -0.00297 0.00002 0.00216 0.00203 0.00489 0.00192 D6 3.13243 0.00000 0.00148 0.00521 0.00709 3.13952 D7 -3.13822 0.00002 0.00250 -0.00047 0.00202 -3.13620 D8 -0.00283 0.00000 0.00182 0.00271 0.00423 0.00140 D9 -0.00728 0.00005 0.00031 0.01083 0.01020 0.00292 D10 -3.13195 0.00016 0.00550 -0.03352 -0.03108 3.12016 D11 3.13022 -0.00002 0.00032 0.01747 0.01784 -3.13512 D12 0.00556 0.00008 0.00550 -0.02688 -0.02344 -0.01788 D13 -0.00857 0.00003 0.00403 0.00061 0.00632 -0.00225 D14 3.10156 0.00022 0.01349 0.03402 0.05402 -3.12761 D15 3.11626 -0.00008 -0.00110 0.04297 0.04816 -3.11877 D16 -0.05679 0.00011 0.00835 0.07639 0.09585 0.03906 D17 0.23665 -0.00007 -0.01425 0.35294 0.34164 0.57828 D18 2.35937 -0.00013 -0.01487 0.38299 0.37851 2.73788 D19 -1.84462 -0.00004 -0.01532 0.39988 0.38259 -1.46203 D20 -2.88802 0.00004 -0.00907 0.30946 0.29966 -2.58835 D21 -0.76529 -0.00002 -0.00968 0.33952 0.33653 -0.42876 D22 1.31390 0.00007 -0.01014 0.35640 0.34061 1.65452 D23 0.01876 -0.00008 -0.00532 -0.01058 -0.01731 0.00145 D24 -3.12164 0.00001 -0.00539 -0.01989 -0.02571 3.13583 D25 -3.09227 -0.00028 -0.01452 -0.04703 -0.06329 3.12762 D26 0.05051 -0.00018 -0.01459 -0.05634 -0.07169 -0.02118 D27 -1.52606 -0.00010 -0.00532 -0.82350 -0.81376 -2.33982 D28 0.54146 -0.00015 -0.00582 -0.88019 -0.86985 -0.32839 D29 2.62239 -0.00013 -0.00642 -0.78170 -0.81405 1.80834 D30 1.58432 0.00009 0.00406 -0.78883 -0.76674 0.81758 D31 -2.63135 0.00004 0.00356 -0.84551 -0.82282 2.82901 D32 -0.55042 0.00006 0.00296 -0.74702 -0.76703 -1.31744 D33 -0.01303 0.00006 0.00223 0.00931 0.01177 -0.00126 D34 3.13475 0.00008 0.00292 0.00614 0.00958 -3.13886 D35 3.12737 -0.00003 0.00229 0.01858 0.02016 -3.13565 D36 -0.00803 -0.00002 0.00298 0.01541 0.01796 0.00994 D37 -1.01698 -0.00012 0.00569 -0.05068 -0.04993 -1.06691 D38 1.01686 0.00006 0.00878 -0.07791 -0.09957 0.91729 D39 1.13721 -0.00019 0.00459 -0.03457 -0.02314 1.11407 D40 -3.11213 -0.00001 0.00768 -0.06179 -0.07279 3.09827 D41 -3.12902 -0.00007 0.00666 -0.05472 -0.03787 3.11630 D42 -1.09517 0.00011 0.00974 -0.08194 -0.08751 -1.18269 D43 -0.05712 0.00007 0.00693 1.21320 1.16450 1.10737 D44 2.07048 0.00015 0.00850 1.19629 1.16711 -3.04560 D45 -2.21559 0.00022 0.00866 1.18751 1.19017 -1.02542 D46 -0.64287 -0.00011 -0.00879 -0.73143 -0.67877 -1.32164 D47 1.31950 -0.00030 -0.01106 -0.73142 -0.73110 0.58841 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460935 0.001800 NO RMS Displacement 0.347987 0.001200 NO Predicted change in Energy=-8.104756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885171 -1.022854 0.178896 2 6 0 -1.624234 -1.397499 0.643641 3 6 0 -0.531255 -0.512803 0.546968 4 6 0 -0.726817 0.753868 -0.020298 5 6 0 -2.000250 1.129946 -0.487822 6 6 0 -3.075208 0.249181 -0.389459 7 1 0 0.966180 -2.033403 0.970056 8 1 0 -3.722223 -1.715044 0.252460 9 1 0 -1.482167 -2.381179 1.088574 10 6 0 0.806913 -0.943968 1.085355 11 6 0 0.383925 1.744794 -0.175783 12 1 0 -2.148826 2.117925 -0.923270 13 1 0 -4.058145 0.541635 -0.754074 14 1 0 0.115086 2.775052 0.146294 15 8 0 2.159672 -0.325150 -1.128173 16 8 0 1.472313 1.434269 0.669847 17 16 0 2.191438 -0.033424 0.307554 18 1 0 0.844427 -0.746228 2.175337 19 1 0 0.716887 1.775421 -1.235712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395101 0.000000 3 C 2.436504 1.409481 0.000000 4 C 2.802662 2.423747 1.401603 0.000000 5 C 2.421187 2.794561 2.434617 1.407710 0.000000 6 C 1.406134 2.425731 2.815885 2.430212 1.393182 7 H 4.059562 2.687223 2.175670 3.408214 4.575139 8 H 1.088667 2.157641 3.422631 3.891322 3.406931 9 H 2.154294 1.088933 2.165271 3.410083 3.883482 10 C 3.802548 2.512226 1.505475 2.541149 3.828337 11 C 4.297983 3.818136 2.540997 1.496615 2.481874 12 H 3.409028 3.884406 3.420361 2.167515 1.089859 13 H 2.166547 3.411417 3.904293 3.417780 2.156833 14 H 4.840112 4.547831 3.374653 2.195845 2.753747 15 O 5.257915 4.313607 3.175279 3.274674 4.453348 16 O 5.026545 4.196213 2.796510 2.403210 3.673078 17 S 5.173730 4.066080 2.774919 3.040317 4.422251 18 H 4.239364 2.977337 2.144429 3.088675 4.324886 19 H 4.775592 4.368093 3.157811 2.145946 2.891161 6 7 8 9 10 6 C 0.000000 7 H 4.836453 0.000000 8 H 2.165380 4.753674 0.000000 9 H 3.411913 2.475761 2.482071 0.000000 10 C 4.320826 1.107037 4.669191 2.702863 0.000000 11 C 3.774667 3.990833 5.386495 4.701547 2.999805 12 H 2.152985 5.524624 4.306922 4.973318 4.705970 13 H 1.088412 5.903159 2.493703 4.309740 5.409187 14 H 4.104269 4.952190 5.907383 5.479582 3.897636 15 O 5.317850 2.957215 6.199568 4.733309 2.666946 16 O 4.817313 3.517250 6.088973 4.843751 2.504279 17 S 5.320079 2.437229 6.148355 4.429144 1.830567 18 H 4.788795 1.767582 5.048798 3.044201 1.108409 19 H 4.174390 4.408481 5.839837 5.245518 3.576386 11 12 13 14 15 11 C 0.000000 12 H 2.666981 0.000000 13 H 4.638318 2.481696 0.000000 14 H 1.112402 2.588644 4.818160 0.000000 15 O 2.888771 4.957193 6.289079 3.926303 0.000000 16 O 1.412836 4.014730 5.780165 1.978351 2.607853 17 S 2.581236 4.998112 6.365142 3.496395 1.465410 18 H 3.456157 5.173424 5.854508 4.128967 3.580553 19 H 1.111419 2.902970 4.955313 1.808691 2.550607 16 17 18 19 16 O 0.000000 17 S 1.674073 0.000000 18 H 2.723107 2.410631 0.000000 19 H 2.078030 2.797837 4.243848 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 2.950298 -0.833872 0.132935 2 6 0 1.719523 -1.441630 -0.116328 3 6 0 0.547653 -0.667679 -0.236161 4 6 0 0.633463 0.725142 -0.105105 5 6 0 1.876608 1.336191 0.145608 6 6 0 3.030112 0.563894 0.263677 7 1 0 -0.803693 -2.365093 -0.074339 8 1 0 3.849231 -1.440292 0.229729 9 1 0 1.662506 -2.523838 -0.222858 10 6 0 -0.756510 -1.358671 -0.533052 11 6 0 -0.564859 1.616564 -0.201272 12 1 0 1.939394 2.420014 0.241418 13 1 0 3.989566 1.038782 0.460070 14 1 0 -0.408912 2.510956 -0.844063 15 8 0 -2.098209 -0.188503 1.452685 16 8 0 -1.641555 0.963552 -0.841903 17 16 0 -2.200897 -0.369584 0.002136 18 1 0 -0.845446 -1.519707 -1.626088 19 1 0 -0.867908 1.952502 0.813892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709335 0.7488336 0.6344476 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 344.9032453881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997183 0.073972 0.012305 -0.001779 Ang= 8.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741393592457E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-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 0.001623538 0.003626960 -0.001391842 2 6 0.000103770 0.001007569 -0.000139274 3 6 0.006065637 -0.005814779 0.003642395 4 6 -0.009190666 0.001285581 -0.000803862 5 6 -0.000190955 -0.001981338 0.001282432 6 6 0.000837249 -0.004201288 0.001436222 7 1 -0.001392967 0.001217315 -0.000931934 8 1 0.000226615 0.000302129 0.000093410 9 1 -0.000107843 0.000211942 -0.000445161 10 6 -0.006441183 -0.004958631 -0.003255925 11 6 -0.007639784 0.009628687 -0.003711116 12 1 0.000312186 -0.000549114 -0.000099544 13 1 0.000255428 -0.000260800 0.000312593 14 1 -0.001894558 -0.001098882 -0.000216393 15 8 0.000720710 0.003117137 -0.000166597 16 8 0.012272129 0.013948486 -0.000954529 17 16 0.002868846 -0.017451716 0.006916379 18 1 0.000082550 0.000599659 -0.000136984 19 1 0.001489296 0.001371082 -0.001430268 ------------------------------------------------------------------- Cartesian Forces: Max 0.017451716 RMS 0.004570383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013950645 RMS 0.002958716 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= 3.17D-03 DEPred=-8.10D-03 R=-3.91D-01 Trust test=-3.91D-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 -0.51927. Iteration 1 RMS(Cart)= 0.09267081 RMS(Int)= 0.06899580 Iteration 2 RMS(Cart)= 0.06295171 RMS(Int)= 0.01324567 Iteration 3 RMS(Cart)= 0.01305852 RMS(Int)= 0.00614956 Iteration 4 RMS(Cart)= 0.00022098 RMS(Int)= 0.00614671 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00614671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 -0.00266 -0.00023 0.00000 -0.00169 2.63467 R2 2.65721 -0.00501 -0.00651 0.00000 -0.00877 2.64844 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00231 -0.00400 0.00000 -0.00323 2.66030 R5 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64864 0.00674 0.00568 0.00000 0.00733 2.65597 R7 2.84494 -0.00605 -0.01932 0.00000 -0.02446 2.82047 R8 2.66019 -0.00147 -0.00356 0.00000 -0.00212 2.65807 R9 2.82819 0.00991 0.00483 0.00000 0.00921 2.83740 R10 2.63273 -0.00041 0.00190 0.00000 0.00111 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.09200 -0.00130 -0.00228 0.00000 -0.00228 2.08972 R14 3.45927 0.00130 0.00172 0.00000 -0.00211 3.45716 R15 2.09459 -0.00002 -0.00129 0.00000 -0.00129 2.09330 R16 2.10213 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R17 2.66987 0.01392 0.01802 0.00000 0.02321 2.69308 R18 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R19 2.76922 -0.00047 -0.00673 0.00000 -0.00673 2.76249 R20 3.16354 0.01395 -0.00329 0.00000 -0.00234 3.16120 A1 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09275 -0.00054 0.00087 0.00000 0.00139 2.09415 A4 2.10536 0.00061 -0.00180 0.00000 0.00026 2.10563 A5 2.09050 -0.00044 -0.00011 0.00000 -0.00114 2.08935 A6 2.08732 -0.00017 0.00191 0.00000 0.00088 2.08820 A7 2.07923 -0.00059 0.00414 0.00000 0.00427 2.08350 A8 2.07713 -0.00436 0.00957 0.00000 0.00092 2.07805 A9 2.12655 0.00495 -0.01359 0.00000 -0.00494 2.12162 A10 2.09679 -0.00251 -0.00596 0.00000 -0.01011 2.08668 A11 2.13751 0.00020 0.00027 0.00000 0.01862 2.15613 A12 2.04877 0.00230 0.00558 0.00000 -0.00843 2.04034 A13 2.10092 0.00063 0.00197 0.00000 0.00538 2.10630 A14 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A15 2.08992 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08997 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09501 -0.00065 0.00040 0.00000 0.00058 2.09559 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00143 2.09677 A19 1.95247 -0.00092 0.00383 0.00000 0.00154 1.95402 A20 1.95830 0.00144 -0.02251 0.00000 -0.01896 1.93934 A21 1.90781 -0.00092 0.01482 0.00000 0.01536 1.92317 A22 1.91393 0.00049 -0.00219 0.00000 -0.00466 1.90927 A23 1.84742 0.00078 0.00400 0.00000 0.00443 1.85186 A24 1.87916 -0.00093 0.00336 0.00000 0.00375 1.88290 A25 1.98644 0.00106 -0.03008 0.00000 -0.03829 1.94815 A26 1.94339 -0.00357 0.04829 0.00000 0.07950 2.02289 A27 1.91736 0.00012 0.01808 0.00000 0.01170 1.92905 A28 1.78896 0.00215 0.00991 0.00000 -0.00041 1.78855 A29 1.89969 -0.00030 0.00410 0.00000 0.00611 1.90581 A30 1.92418 0.00070 -0.05325 0.00000 -0.06276 1.86142 A31 1.97586 0.00051 0.09332 0.00000 0.12683 2.10269 A32 1.87640 0.00013 0.00093 0.00000 0.00201 1.87841 A33 1.59004 0.00322 0.05765 0.00000 0.07441 1.66445 A34 1.95762 -0.00411 0.00046 0.00000 -0.00134 1.95628 D1 -0.00276 0.00007 0.00893 0.00000 0.00886 0.00610 D2 3.13527 0.00022 0.01222 0.00000 0.01258 -3.13533 D3 3.13535 0.00003 0.00760 0.00000 0.00739 -3.14044 D4 -0.00980 0.00018 0.01089 0.00000 0.01111 0.00131 D5 0.00192 -0.00004 -0.00331 0.00000 -0.00359 -0.00168 D6 3.13952 -0.00008 -0.00414 0.00000 -0.00412 3.13539 D7 -3.13620 0.00000 -0.00198 0.00000 -0.00212 -3.13833 D8 0.00140 -0.00004 -0.00281 0.00000 -0.00265 -0.00125 D9 0.00292 0.00001 -0.00465 0.00000 -0.00410 -0.00118 D10 3.12016 0.00016 0.01262 0.00000 0.01349 3.13365 D11 -3.13512 -0.00014 -0.00794 0.00000 -0.00781 3.14026 D12 -0.01788 0.00001 0.00933 0.00000 0.00978 -0.00811 D13 -0.00225 -0.00013 -0.00515 0.00000 -0.00581 -0.00806 D14 -3.12761 0.00081 -0.02843 0.00000 -0.03047 3.12510 D15 -3.11877 -0.00015 -0.02279 0.00000 -0.02395 3.14047 D16 0.03906 0.00079 -0.04607 0.00000 -0.04860 -0.00955 D17 0.57828 -0.00027 -0.14604 0.00000 -0.14705 0.43123 D18 2.73788 0.00076 -0.16256 0.00000 -0.16604 2.57184 D19 -1.46203 -0.00010 -0.16312 0.00000 -0.16330 -1.62533 D20 -2.58835 -0.00020 -0.12839 0.00000 -0.12893 -2.71728 D21 -0.42876 0.00083 -0.14491 0.00000 -0.14792 -0.57668 D22 1.65452 -0.00003 -0.14547 0.00000 -0.14518 1.50933 D23 0.00145 0.00016 0.01078 0.00000 0.01111 0.01256 D24 3.13583 0.00044 0.01443 0.00000 0.01433 -3.13302 D25 3.12762 -0.00075 0.03297 0.00000 0.03441 -3.12115 D26 -0.02118 -0.00047 0.03663 0.00000 0.03763 0.01645 D27 -2.33982 -0.00124 0.36289 0.00000 0.35985 -1.97997 D28 -0.32839 -0.00025 0.38734 0.00000 0.38690 0.05851 D29 1.80834 -0.00169 0.36582 0.00000 0.37014 2.17848 D30 0.81758 -0.00028 0.34004 0.00000 0.33582 1.15340 D31 2.82901 0.00071 0.36449 0.00000 0.36287 -3.09130 D32 -1.31744 -0.00073 0.34297 0.00000 0.34611 -0.97133 D33 -0.00126 -0.00008 -0.00658 0.00000 -0.00642 -0.00768 D34 -3.13886 -0.00004 -0.00576 0.00000 -0.00589 3.13844 D35 -3.13565 -0.00036 -0.01023 0.00000 -0.00963 3.13790 D36 0.00994 -0.00031 -0.00941 0.00000 -0.00911 0.00083 D37 -1.06691 0.00043 0.01722 0.00000 0.01843 -1.04848 D38 0.91729 -0.00277 0.04008 0.00000 0.04521 0.96250 D39 1.11407 0.00064 0.00501 0.00000 0.00368 1.11776 D40 3.09827 -0.00256 0.02787 0.00000 0.03047 3.12874 D41 3.11630 0.00131 0.01042 0.00000 0.00852 3.12483 D42 -1.18269 -0.00189 0.03328 0.00000 0.03531 -1.14738 D43 1.10737 -0.00572 -0.51856 0.00000 -0.51382 0.59355 D44 -3.04560 -0.00499 -0.52227 0.00000 -0.51820 2.71939 D45 -1.02542 -0.00393 -0.53459 0.00000 -0.53673 -1.56214 D46 -1.32164 0.00471 0.30416 0.00000 0.29495 -1.02669 D47 0.58841 0.00558 0.33217 0.00000 0.33075 0.91915 Item Value Threshold Converged? Maximum Force 0.013951 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.711814 0.001800 NO RMS Displacement 0.158655 0.001200 NO Predicted change in Energy=-3.807088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860031 -1.040481 0.139608 2 6 0 -1.609262 -1.394292 0.643794 3 6 0 -0.528299 -0.494878 0.577506 4 6 0 -0.718510 0.769889 -0.005209 5 6 0 -1.981181 1.113374 -0.521126 6 6 0 -3.047278 0.218676 -0.446610 7 1 0 0.909557 -2.005845 1.155710 8 1 0 -3.689928 -1.742995 0.196712 9 1 0 -1.466503 -2.375648 1.093133 10 6 0 0.792649 -0.906363 1.137347 11 6 0 0.361925 1.807632 -0.106294 12 1 0 -2.130395 2.090085 -0.980914 13 1 0 -4.021315 0.494814 -0.846054 14 1 0 0.136754 2.696049 0.522969 15 8 0 2.058054 -0.630466 -1.192040 16 8 0 1.648383 1.414885 0.364593 17 16 0 2.170225 -0.164753 0.189095 18 1 0 0.883711 -0.570090 2.188860 19 1 0 0.493987 2.130946 -1.160689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394206 0.000000 3 C 2.434422 1.407771 0.000000 4 C 2.807940 2.428646 1.405479 0.000000 5 C 2.418271 2.789937 2.429883 1.406588 0.000000 6 C 1.401496 2.420442 2.811268 2.433482 1.393772 7 H 4.021715 2.642065 2.164434 3.420970 4.571397 8 H 1.088814 2.156536 3.420336 3.896753 3.404989 9 H 2.152627 1.088736 2.164116 3.414712 3.878660 10 C 3.788871 2.500169 1.492530 2.529596 3.811036 11 C 4.307344 3.834126 2.561568 1.501488 2.478754 12 H 3.404171 3.879708 3.417223 2.165257 1.089787 13 H 2.162693 3.406812 3.899638 3.419241 2.156465 14 H 4.805137 4.449051 3.259951 2.172680 2.842647 15 O 5.111649 4.171680 3.136701 3.328493 4.450451 16 O 5.138603 4.310647 2.903527 2.480918 3.748219 17 S 5.106155 4.000379 2.746248 3.042384 4.401385 18 H 4.293752 3.046547 2.143803 3.029290 4.287853 19 H 4.795640 4.484096 3.310792 2.158184 2.751536 6 7 8 9 10 6 C 0.000000 7 H 4.813779 0.000000 8 H 2.162178 4.705745 0.000000 9 H 3.405904 2.405480 2.479403 0.000000 10 C 4.303449 1.105833 4.655990 2.695277 0.000000 11 C 3.776673 4.054030 5.395949 4.720339 3.016278 12 H 2.151355 5.530200 4.302493 4.968420 4.691472 13 H 1.088373 5.879954 2.490977 4.304308 5.391792 14 H 4.149159 4.806807 5.869842 5.349545 3.712819 15 O 5.228874 2.953412 6.017113 4.548645 2.665222 16 O 4.913064 3.587914 6.204672 4.959983 2.591838 17 S 5.270055 2.431717 6.068962 4.350992 1.829449 18 H 4.797972 1.769028 5.124698 3.159772 1.107724 19 H 4.087450 4.759354 5.861322 5.406721 3.820395 11 12 13 14 15 11 C 0.000000 12 H 2.656388 0.000000 13 H 4.635033 2.477632 0.000000 14 H 1.111737 2.787260 4.899918 0.000000 15 O 3.162281 4.998907 6.192309 4.206941 0.000000 16 O 1.425118 4.067609 5.870066 1.987835 2.602767 17 S 2.692119 4.994852 6.312031 3.525715 1.461849 18 H 3.345677 5.119456 5.865493 3.741765 3.579555 19 H 1.110730 2.630849 4.812887 1.811536 3.173750 16 17 18 19 16 O 0.000000 17 S 1.672835 0.000000 18 H 2.802286 2.412152 0.000000 19 H 2.042513 3.146733 4.320529 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 2.910549 -0.871299 0.138553 2 6 0 1.681608 -1.436774 -0.198720 3 6 0 0.536499 -0.630824 -0.343599 4 6 0 0.640010 0.756475 -0.143454 5 6 0 1.881814 1.316162 0.207491 6 6 0 3.011596 0.511408 0.343733 7 1 0 -0.791940 -2.337794 -0.422840 8 1 0 3.790498 -1.503288 0.247157 9 1 0 1.606157 -2.512091 -0.351515 10 6 0 -0.758998 -1.271911 -0.715540 11 6 0 -0.514510 1.704662 -0.293433 12 1 0 1.964243 2.390401 0.371356 13 1 0 3.968710 0.954261 0.612751 14 1 0 -0.369130 2.394356 -1.153169 15 8 0 -1.999834 -0.441376 1.492162 16 8 0 -1.775461 1.108801 -0.586540 17 16 0 -2.171959 -0.390157 0.041385 18 1 0 -0.894291 -1.250818 -1.814769 19 1 0 -0.651956 2.300695 0.633700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0761948 0.7571541 0.6364368 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 343.8977861884 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027595 0.004449 -0.000677 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999400 -0.034138 -0.005761 0.000996 Ang= -3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776520281802E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 0.000529641 0.000884198 -0.000443460 2 6 0.000024571 0.000319399 -0.000126211 3 6 0.001825465 -0.001038541 0.000610388 4 6 -0.001917275 -0.000577907 0.002069756 5 6 0.000025589 -0.000354060 0.000570460 6 6 0.000332828 -0.001155478 0.000252410 7 1 -0.000370173 0.000264034 -0.000349644 8 1 0.000068013 0.000079786 0.000028377 9 1 -0.000031438 0.000015071 -0.000134937 10 6 -0.002005613 -0.000652985 -0.001299524 11 6 -0.000707510 0.001535137 -0.002170420 12 1 0.000105018 -0.000119778 -0.000073845 13 1 0.000077084 -0.000059439 0.000080904 14 1 -0.000286495 -0.000195764 0.000246758 15 8 0.000209077 0.000607678 -0.000109616 16 8 0.002231282 0.003884067 0.000238648 17 16 -0.000533375 -0.004149257 0.001276324 18 1 0.000069350 0.000291230 0.000070241 19 1 0.000353960 0.000422611 -0.000736610 ------------------------------------------------------------------- Cartesian Forces: Max 0.004149257 RMS 0.001118640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003595694 RMS 0.000722856 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 0.01723 Eigenvalues --- 0.02012 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02517 0.04399 0.05873 0.06565 0.07097 Eigenvalues --- 0.07569 0.09838 0.10703 0.12176 0.12357 Eigenvalues --- 0.15452 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21732 0.22001 0.22685 0.23073 Eigenvalues --- 0.24280 0.24713 0.32493 0.32548 0.32891 Eigenvalues --- 0.33161 0.33229 0.34857 0.34902 0.34919 Eigenvalues --- 0.34998 0.35005 0.38369 0.39557 0.41448 Eigenvalues --- 0.43924 0.45746 0.46105 0.46436 0.50174 Eigenvalues --- 0.91977 RFO step: Lambda=-1.85694126D-04 EMin= 2.76322304D-04 Quartic linear search produced a step of -0.10307. Iteration 1 RMS(Cart)= 0.01824415 RMS(Int)= 0.00053285 Iteration 2 RMS(Cart)= 0.00028328 RMS(Int)= 0.00048684 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00048684 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 2.64844 -0.00140 -0.00039 -0.00147 -0.00204 2.64641 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00080 2.65950 R5 2.05741 -0.00007 -0.00004 -0.00004 -0.00007 2.05734 R6 2.65597 0.00040 0.00037 -0.00256 -0.00209 2.65389 R7 2.82047 -0.00284 -0.00131 -0.00425 -0.00600 2.81448 R8 2.65807 -0.00048 -0.00049 -0.00049 -0.00086 2.65720 R9 2.83740 0.00248 0.00001 0.00321 0.00356 2.84096 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.08972 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R14 3.45716 -0.00033 0.00056 -0.00262 -0.00239 3.45477 R15 2.09330 0.00016 -0.00012 0.00079 0.00067 2.09397 R16 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10102 R17 2.69308 0.00235 0.00119 0.00110 0.00272 2.69580 R18 2.09898 0.00086 -0.00012 0.00235 0.00222 2.10120 R19 2.76249 -0.00011 -0.00064 0.00106 0.00042 2.76292 R20 3.16120 0.00360 -0.00041 0.00730 0.00702 3.16822 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 2.09415 -0.00005 0.00003 0.00007 0.00014 2.09429 A4 2.10563 0.00008 -0.00038 0.00077 0.00054 2.10617 A5 2.08935 -0.00009 0.00009 -0.00042 -0.00041 2.08895 A6 2.08820 0.00001 0.00029 -0.00034 -0.00013 2.08807 A7 2.08350 0.00015 0.00038 0.00001 0.00042 2.08392 A8 2.07805 -0.00100 0.00180 -0.00552 -0.00437 2.07368 A9 2.12162 0.00085 -0.00219 0.00548 0.00392 2.12553 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08550 A11 2.15613 0.00081 -0.00187 0.00429 0.00378 2.15991 A12 2.04034 -0.00012 0.00198 -0.00345 -0.00261 2.03773 A13 2.10630 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08950 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09559 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09714 A19 1.95402 -0.00040 0.00060 -0.00325 -0.00284 1.95118 A20 1.93934 0.00004 -0.00251 0.00629 0.00404 1.94338 A21 1.92317 0.00011 0.00136 -0.00281 -0.00139 1.92178 A22 1.90927 0.00027 0.00005 0.00033 0.00022 1.90949 A23 1.85186 0.00023 0.00034 0.00163 0.00200 1.85386 A24 1.88290 -0.00024 0.00028 -0.00243 -0.00215 1.88076 A25 1.94815 -0.00011 -0.00202 0.00199 -0.00073 1.94742 A26 2.02289 -0.00096 0.00139 -0.00825 -0.00439 2.01850 A27 1.92905 0.00050 0.00238 -0.00053 0.00139 1.93045 A28 1.78855 0.00003 0.00201 -0.00392 -0.00272 1.78584 A29 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A30 1.86142 0.00054 -0.00410 0.00966 0.00478 1.86620 A31 2.10269 -0.00162 0.00545 -0.01727 -0.00911 2.09358 A32 1.87841 0.00017 -0.00002 0.00120 0.00125 1.87966 A33 1.66445 0.00129 0.00377 -0.00109 0.00404 1.66849 A34 1.95628 -0.00078 0.00023 -0.00446 -0.00439 1.95190 D1 0.00610 0.00001 0.00086 -0.00340 -0.00255 0.00355 D2 -3.13533 0.00015 0.00113 -0.00274 -0.00160 -3.13693 D3 -3.14044 -0.00003 0.00075 -0.00205 -0.00132 3.14142 D4 0.00131 0.00010 0.00102 -0.00140 -0.00037 0.00094 D5 -0.00168 -0.00003 -0.00029 0.00156 0.00126 -0.00042 D6 3.13539 -0.00005 -0.00040 0.00131 0.00092 3.13631 D7 -3.13833 0.00001 -0.00017 0.00021 0.00003 -3.13830 D8 -0.00125 -0.00001 -0.00028 -0.00003 -0.00031 -0.00156 D9 -0.00118 0.00003 -0.00050 0.00109 0.00061 -0.00056 D10 3.13365 0.00030 0.00111 -0.00405 -0.00289 3.13075 D11 3.14026 -0.00010 -0.00077 0.00043 -0.00034 3.13992 D12 -0.00811 0.00016 0.00084 -0.00471 -0.00385 -0.01195 D13 -0.00806 -0.00005 -0.00042 0.00303 0.00258 -0.00548 D14 3.12510 0.00048 -0.00250 0.02375 0.02114 -3.13694 D15 3.14047 -0.00032 -0.00206 0.00835 0.00623 -3.13648 D16 -0.00955 0.00021 -0.00414 0.02907 0.02479 0.01524 D17 0.43123 -0.00003 -0.01383 0.02553 0.01164 0.44288 D18 2.57184 0.00007 -0.01515 0.02819 0.01283 2.58467 D19 -1.62533 -0.00013 -0.01555 0.02736 0.01183 -1.61351 D20 -2.71728 0.00024 -0.01219 0.02025 0.00804 -2.70925 D21 -0.57668 0.00034 -0.01352 0.02291 0.00922 -0.56746 D22 1.50933 0.00014 -0.01391 0.02209 0.00822 1.51755 D23 0.01256 0.00003 0.00099 -0.00489 -0.00389 0.00867 D24 -3.13302 0.00021 0.00139 0.00114 0.00251 -3.13051 D25 -3.12115 -0.00047 0.00300 -0.02430 -0.02120 3.14083 D26 0.01645 -0.00029 0.00339 -0.01826 -0.01480 0.00165 D27 -1.97997 -0.00035 0.03494 -0.08137 -0.04666 -2.02664 D28 0.05851 -0.00106 0.03700 -0.09071 -0.05375 0.00477 D29 2.17848 -0.00066 0.03446 -0.08431 -0.04950 2.12898 D30 1.15340 0.00016 0.03288 -0.06115 -0.02857 1.12483 D31 -3.09130 -0.00054 0.03495 -0.07049 -0.03565 -3.12695 D32 -0.97133 -0.00014 0.03240 -0.06409 -0.03140 -1.00274 D33 -0.00768 0.00000 -0.00064 0.00260 0.00197 -0.00572 D34 3.13844 0.00003 -0.00054 0.00284 0.00230 3.14074 D35 3.13790 -0.00018 -0.00104 -0.00342 -0.00442 3.13347 D36 0.00083 -0.00015 -0.00093 -0.00317 -0.00408 -0.00326 D37 -1.04848 0.00028 0.00152 -0.01260 -0.01100 -1.05948 D38 0.96250 -0.00001 0.00330 -0.01754 -0.01382 0.94868 D39 1.11776 -0.00001 0.00061 -0.01219 -0.01168 1.10608 D40 3.12874 -0.00030 0.00239 -0.01713 -0.01450 3.11424 D41 3.12483 0.00027 0.00119 -0.01140 -0.01036 3.11447 D42 -1.14738 -0.00002 0.00297 -0.01634 -0.01318 -1.16055 D43 0.59355 -0.00019 -0.04997 0.09262 0.04305 0.63660 D44 2.71939 -0.00084 -0.05025 0.08769 0.03780 2.75719 D45 -1.56214 -0.00059 -0.05079 0.09137 0.04050 -1.52164 D46 -1.02669 0.00044 0.02997 -0.04118 -0.01192 -1.03862 D47 0.91915 0.00103 0.03184 -0.04152 -0.00978 0.90937 Item Value Threshold Converged? Maximum Force 0.003596 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.086214 0.001800 NO RMS Displacement 0.018227 0.001200 NO Predicted change in Energy=-9.214613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859675 -1.040780 0.140197 2 6 0 -1.608055 -1.395344 0.639425 3 6 0 -0.528347 -0.494889 0.575897 4 6 0 -0.720317 0.772288 0.001719 5 6 0 -1.985309 1.117814 -0.505838 6 6 0 -3.049937 0.221549 -0.435558 7 1 0 0.903406 -2.011156 1.136194 8 1 0 -3.688308 -1.744877 0.194115 9 1 0 -1.463163 -2.379275 1.082309 10 6 0 0.787784 -0.911719 1.134679 11 6 0 0.363945 1.806327 -0.121809 12 1 0 -2.135747 2.096170 -0.961518 13 1 0 -4.025232 0.499089 -0.830647 14 1 0 0.133465 2.714083 0.477347 15 8 0 2.081780 -0.611601 -1.176261 16 8 0 1.642076 1.424349 0.383701 17 16 0 2.172508 -0.156593 0.210244 18 1 0 0.871933 -0.590225 2.191750 19 1 0 0.509735 2.095332 -1.185556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393376 0.000000 3 C 2.433705 1.407346 0.000000 4 C 2.807711 2.427627 1.404376 0.000000 5 C 2.416900 2.787455 2.427694 1.406131 0.000000 6 C 1.400417 2.418461 2.809758 2.433444 1.393435 7 H 4.011785 2.633143 2.159378 3.416296 4.564142 8 H 1.088712 2.155906 3.419588 3.896422 3.403695 9 H 2.151601 1.088697 2.163618 3.413480 3.876142 10 C 3.782803 2.493834 1.489357 2.528606 3.807931 11 C 4.308873 3.836529 2.564873 1.503370 2.478007 12 H 3.402691 3.877131 3.414816 2.164238 1.089705 13 H 2.161541 3.404810 3.898021 3.419054 2.156295 14 H 4.813684 4.466156 3.277989 2.173876 2.829122 15 O 5.131787 4.186389 3.145861 3.339841 4.470073 16 O 5.138280 4.310384 2.903645 2.480322 3.747421 17 S 5.109751 4.001419 2.746409 3.045446 4.407303 18 H 4.282145 3.034513 2.140292 3.031161 4.284647 19 H 4.790172 4.472182 3.299936 2.161735 2.764562 6 7 8 9 10 6 C 0.000000 7 H 4.804612 0.000000 8 H 2.161212 4.694918 0.000000 9 H 3.403829 2.395635 2.478430 0.000000 10 C 4.298608 1.105501 4.649108 2.687606 0.000000 11 C 3.776843 4.055462 5.397371 4.723081 3.024265 12 H 2.150949 5.523312 4.301113 4.965803 4.689186 13 H 1.088267 5.870372 2.489787 4.302159 5.386836 14 H 4.144896 4.832678 5.879498 5.371918 3.742548 15 O 5.251409 2.948689 6.037894 4.559872 2.665509 16 O 4.912525 3.593686 6.204267 4.959650 2.598268 17 S 5.275791 2.430516 6.072237 4.349588 1.828184 18 H 4.789862 1.770377 5.110730 3.143921 1.108079 19 H 4.092044 4.733788 5.854423 5.390515 3.808301 11 12 13 14 15 11 C 0.000000 12 H 2.652843 0.000000 13 H 4.634241 2.477488 0.000000 14 H 1.111814 2.757076 4.889970 0.000000 15 O 3.147889 5.016540 6.216806 4.194106 0.000000 16 O 1.426558 4.066067 5.869338 1.986981 2.602290 17 S 2.689649 5.000902 6.318651 3.531264 1.462073 18 H 3.369580 5.119175 5.856937 3.795124 3.578782 19 H 1.111907 2.654952 4.820776 1.813747 3.130320 16 17 18 19 16 O 0.000000 17 S 1.676551 0.000000 18 H 2.814368 2.409543 0.000000 19 H 2.048166 3.127976 4.330081 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 2.912726 -0.870965 0.141797 2 6 0 1.683014 -1.437003 -0.188211 3 6 0 0.538170 -0.631734 -0.334831 4 6 0 0.642309 0.755807 -0.144675 5 6 0 1.886210 1.316456 0.195305 6 6 0 3.015568 0.512260 0.334884 7 1 0 -0.782217 -2.339413 -0.392502 8 1 0 3.792260 -1.502904 0.253000 9 1 0 1.606365 -2.513276 -0.333197 10 6 0 -0.752162 -1.278558 -0.702044 11 6 0 -0.516279 1.705489 -0.270762 12 1 0 1.969066 2.391369 0.353901 13 1 0 3.973811 0.956240 0.597517 14 1 0 -0.368395 2.422075 -1.107879 15 8 0 -2.020969 -0.431533 1.483732 16 8 0 -1.770413 1.109613 -0.598095 17 16 0 -2.173270 -0.391661 0.030160 18 1 0 -0.881239 -1.273512 -1.802568 19 1 0 -0.663605 2.270850 0.675281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0823192 0.7560547 0.6346681 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 343.8670277878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000974 0.000912 0.000076 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) = -0.777929397153E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 -0.000112508 0.000214613 -0.000174404 2 6 -0.000183943 -0.000350791 0.000160582 3 6 0.000731865 -0.000685037 0.000561829 4 6 -0.000923699 0.000629892 0.000426709 5 6 -0.000106687 0.000102382 -0.000059497 6 6 -0.000172733 -0.000362648 -0.000013763 7 1 0.000032254 -0.000105262 -0.000173043 8 1 -0.000013981 -0.000036176 0.000005843 9 1 -0.000023822 -0.000089132 -0.000086295 10 6 -0.000163537 -0.000511601 -0.000619623 11 6 -0.000379581 0.000757049 -0.001044192 12 1 -0.000023896 0.000041869 0.000024432 13 1 -0.000013656 0.000038743 0.000031979 14 1 -0.000243415 -0.000152917 0.000000991 15 8 0.000063707 0.000625298 -0.000075693 16 8 0.001147350 0.002960129 -0.000399337 17 16 0.000029151 -0.003189872 0.001153746 18 1 0.000136706 0.000131235 0.000222865 19 1 0.000220426 -0.000017774 0.000056872 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189872 RMS 0.000702416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002630346 RMS 0.000419584 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.41D-04 DEPred=-9.21D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 2.6081D-01 4.2028D-01 Trust test= 1.53D+00 RLast= 1.40D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01154 0.01615 0.01729 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04464 0.05922 0.06306 0.06741 Eigenvalues --- 0.07102 0.09930 0.10725 0.12134 0.12337 Eigenvalues --- 0.14933 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19909 0.21148 0.22000 0.22703 0.22969 Eigenvalues --- 0.24434 0.24701 0.31916 0.32502 0.32654 Eigenvalues --- 0.33169 0.33298 0.33796 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37185 0.39714 0.41567 Eigenvalues --- 0.42613 0.44731 0.45814 0.46177 0.54897 Eigenvalues --- 0.91976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.58039207D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98196 -0.98196 Iteration 1 RMS(Cart)= 0.03779709 RMS(Int)= 0.00092783 Iteration 2 RMS(Cart)= 0.00111408 RMS(Int)= 0.00029816 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00029816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64641 -0.00011 -0.00200 0.00142 -0.00046 2.64594 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05755 R4 2.65950 0.00048 -0.00079 0.00318 0.00234 2.66184 R5 2.05734 0.00004 -0.00007 0.00046 0.00039 2.05773 R6 2.65389 0.00133 -0.00205 0.00245 0.00014 2.65403 R7 2.81448 -0.00014 -0.00589 0.00391 -0.00182 2.81266 R8 2.65720 0.00029 -0.00085 0.00161 0.00069 2.65789 R9 2.84096 0.00128 0.00349 0.00079 0.00398 2.84494 R10 2.63321 0.00029 -0.00062 0.00108 0.00051 2.63372 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.08909 0.00011 -0.00062 0.00145 0.00084 2.08993 R14 3.45477 -0.00019 -0.00235 -0.00298 -0.00507 3.44970 R15 2.09397 0.00026 0.00066 0.00195 0.00261 2.09657 R16 2.10102 -0.00007 0.00014 0.00010 0.00024 2.10127 R17 2.69580 0.00132 0.00267 0.00109 0.00360 2.69940 R18 2.10120 -0.00003 0.00218 -0.00118 0.00100 2.10220 R19 2.76292 -0.00013 0.00042 0.00002 0.00044 2.76336 R20 3.16822 0.00263 0.00690 0.00763 0.01462 3.18284 A1 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00031 0.00000 2.09597 A3 2.09429 -0.00006 0.00014 0.00017 0.00030 2.09459 A4 2.10617 0.00002 0.00053 0.00057 0.00095 2.10711 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00112 2.08782 A6 2.08807 0.00005 -0.00013 0.00023 0.00017 2.08824 A7 2.08392 -0.00015 0.00042 -0.00151 -0.00103 2.08290 A8 2.07368 -0.00019 -0.00429 -0.00141 -0.00511 2.06858 A9 2.12553 0.00034 0.00385 0.00290 0.00608 2.13161 A10 2.08550 -0.00026 -0.00117 0.00061 -0.00037 2.08512 A11 2.15991 0.00020 0.00372 0.00138 0.00382 2.16373 A12 2.03773 0.00005 -0.00256 -0.00202 -0.00385 2.03389 A13 2.10724 0.00010 0.00092 0.00041 0.00114 2.10838 A14 2.08950 -0.00004 -0.00086 0.00006 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00047 -0.00044 2.08600 A16 2.09061 0.00014 -0.00021 -0.00020 -0.00039 2.09022 A17 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09589 A18 2.09714 -0.00009 0.00036 -0.00042 -0.00007 2.09706 A19 1.95118 -0.00003 -0.00279 0.00025 -0.00244 1.94873 A20 1.94338 0.00000 0.00397 0.00686 0.01045 1.95382 A21 1.92178 0.00011 -0.00136 -0.00045 -0.00168 1.92010 A22 1.90949 0.00007 0.00022 -0.00368 -0.00321 1.90628 A23 1.85386 0.00007 0.00196 -0.00007 0.00184 1.85569 A24 1.88076 -0.00022 -0.00211 -0.00342 -0.00555 1.87521 A25 1.94742 -0.00012 -0.00071 -0.00026 -0.00051 1.94691 A26 2.01850 -0.00016 -0.00431 -0.00021 -0.00603 2.01247 A27 1.93045 0.00011 0.00137 -0.00238 -0.00079 1.92965 A28 1.78584 -0.00002 -0.00267 0.00139 -0.00089 1.78494 A29 1.90766 0.00006 0.00181 0.00152 0.00324 1.91090 A30 1.86620 0.00013 0.00469 0.00035 0.00559 1.87180 A31 2.09358 -0.00079 -0.00895 -0.00570 -0.01564 2.07794 A32 1.87966 0.00018 0.00123 0.00094 0.00218 1.88184 A33 1.66849 0.00082 0.00397 0.00556 0.00886 1.67735 A34 1.95190 -0.00078 -0.00431 -0.01030 -0.01442 1.93747 D1 0.00355 0.00003 -0.00250 -0.00162 -0.00411 -0.00055 D2 -3.13693 0.00010 -0.00157 0.00086 -0.00069 -3.13762 D3 3.14142 -0.00001 -0.00130 -0.00036 -0.00165 3.13977 D4 0.00094 0.00007 -0.00036 0.00212 0.00176 0.00271 D5 -0.00042 0.00001 0.00123 0.00373 0.00496 0.00454 D6 3.13631 -0.00001 0.00090 0.00349 0.00439 3.14070 D7 -3.13830 0.00004 0.00003 0.00247 0.00251 -3.13579 D8 -0.00156 0.00003 -0.00030 0.00224 0.00194 0.00037 D9 -0.00056 -0.00003 0.00060 -0.00305 -0.00248 -0.00304 D10 3.13075 0.00016 -0.00284 -0.00442 -0.00720 3.12355 D11 3.13992 -0.00010 -0.00033 -0.00553 -0.00589 3.13403 D12 -0.01195 0.00009 -0.00378 -0.00690 -0.01062 -0.02257 D13 -0.00548 -0.00001 0.00254 0.00556 0.00812 0.00264 D14 -3.13694 0.00025 0.02076 0.01026 0.03120 -3.10575 D15 -3.13648 -0.00020 0.00612 0.00701 0.01309 -3.12339 D16 0.01524 0.00006 0.02434 0.01170 0.03617 0.05141 D17 0.44288 0.00006 0.01143 0.02063 0.03216 0.47503 D18 2.58467 0.00012 0.01260 0.02103 0.03383 2.61849 D19 -1.61351 -0.00008 0.01162 0.02085 0.03247 -1.58103 D20 -2.70925 0.00026 0.00789 0.01920 0.02725 -2.68200 D21 -0.56746 0.00032 0.00905 0.01959 0.02891 -0.53854 D22 1.51755 0.00012 0.00807 0.01942 0.02756 1.54512 D23 0.00867 0.00005 -0.00382 -0.00350 -0.00733 0.00135 D24 -3.13051 0.00004 0.00246 -0.00476 -0.00231 -3.13282 D25 3.14083 -0.00019 -0.02082 -0.00785 -0.02868 3.11216 D26 0.00165 -0.00020 -0.01453 -0.00912 -0.02366 -0.02201 D27 -2.02664 -0.00035 -0.04582 -0.04295 -0.08873 -2.11537 D28 0.00477 -0.00057 -0.05278 -0.04147 -0.09433 -0.08957 D29 2.12898 -0.00043 -0.04860 -0.04305 -0.09197 2.03702 D30 1.12483 -0.00009 -0.02805 -0.03839 -0.06629 1.05854 D31 -3.12695 -0.00032 -0.03501 -0.03691 -0.07189 3.08434 D32 -1.00274 -0.00017 -0.03084 -0.03849 -0.06953 -1.07226 D33 -0.00572 -0.00005 0.00193 -0.00116 0.00076 -0.00496 D34 3.14074 -0.00003 0.00226 -0.00093 0.00133 -3.14112 D35 3.13347 -0.00005 -0.00434 0.00010 -0.00426 3.12922 D36 -0.00326 -0.00003 -0.00401 0.00033 -0.00368 -0.00694 D37 -1.05948 0.00023 -0.01081 -0.01299 -0.02379 -1.08327 D38 0.94868 -0.00023 -0.01357 -0.02167 -0.03528 0.91340 D39 1.10608 0.00023 -0.01147 -0.01055 -0.02198 1.08409 D40 3.11424 -0.00023 -0.01424 -0.01923 -0.03348 3.08076 D41 3.11447 0.00024 -0.01017 -0.01438 -0.02443 3.09003 D42 -1.16055 -0.00023 -0.01294 -0.02306 -0.03593 -1.19648 D43 0.63660 -0.00027 0.04227 0.03295 0.07479 0.71140 D44 2.75719 -0.00051 0.03712 0.03348 0.07025 2.82744 D45 -1.52164 -0.00041 0.03977 0.03592 0.07562 -1.44602 D46 -1.03862 0.00033 -0.01171 -0.00390 -0.01521 -1.05383 D47 0.90937 0.00071 -0.00960 -0.00297 -0.01254 0.89683 Item Value Threshold Converged? Maximum Force 0.002630 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.175868 0.001800 NO RMS Displacement 0.037709 0.001200 NO Predicted change in Energy=-1.000423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864515 -1.039166 0.143958 2 6 0 -1.609724 -1.398274 0.632228 3 6 0 -0.528728 -0.497266 0.571022 4 6 0 -0.723632 0.774147 0.007104 5 6 0 -1.994016 1.126277 -0.483159 6 6 0 -3.059174 0.230123 -0.414162 7 1 0 0.905165 -2.022112 1.092605 8 1 0 -3.692455 -1.744447 0.194981 9 1 0 -1.462417 -2.387887 1.061970 10 6 0 0.784035 -0.923395 1.128141 11 6 0 0.366549 1.800216 -0.151479 12 1 0 -2.147042 2.108955 -0.928906 13 1 0 -4.037665 0.513472 -0.797165 14 1 0 0.121034 2.743137 0.384281 15 8 0 2.139478 -0.566224 -1.139010 16 8 0 1.626699 1.445557 0.420137 17 16 0 2.182404 -0.136122 0.257952 18 1 0 0.853844 -0.636412 2.197564 19 1 0 0.542705 2.019959 -1.227673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393508 0.000000 3 C 2.435557 1.408586 0.000000 4 C 2.808952 2.428034 1.404451 0.000000 5 C 2.416649 2.786597 2.427809 1.406495 0.000000 6 C 1.400173 2.418163 2.811199 2.434786 1.393706 7 H 4.009563 2.631689 2.157140 3.413262 4.560771 8 H 1.088811 2.156105 3.421408 3.897759 3.403767 9 H 2.151202 1.088904 2.165007 3.414236 3.875483 10 C 3.780732 2.490285 1.488393 2.532081 3.809857 11 C 4.311514 3.840597 2.569426 1.505477 2.477191 12 H 3.402422 3.876404 3.414837 2.164237 1.089846 13 H 2.161638 3.404825 3.899508 3.420177 2.156532 14 H 4.824632 4.495362 3.310177 2.175465 2.800022 15 O 5.187449 4.229197 3.169904 3.362674 4.514474 16 O 5.140149 4.313559 2.905717 2.479001 3.745325 17 S 5.128340 4.014143 2.752939 3.055579 4.425537 18 H 4.266814 3.016600 2.139277 3.045690 4.289949 19 H 4.780039 4.447078 3.274094 2.163408 2.790685 6 7 8 9 10 6 C 0.000000 7 H 4.801967 0.000000 8 H 2.161255 4.692647 0.000000 9 H 3.403318 2.395866 2.477651 0.000000 10 C 4.298786 1.105945 4.645845 2.682474 0.000000 11 C 3.777536 4.055618 5.400017 4.728401 3.038055 12 H 2.151036 5.519800 4.301178 4.965268 4.692313 13 H 1.088311 5.867877 2.490326 4.301879 5.387038 14 H 4.131159 4.881002 5.892109 5.412392 3.799520 15 O 5.309007 2.936536 6.097474 4.597436 2.665478 16 O 4.912306 3.605212 6.206466 4.964865 2.612142 17 S 5.297170 2.425890 6.091358 4.359084 1.825503 18 H 4.783692 1.773058 5.089884 3.118061 1.109459 19 H 4.103517 4.674762 5.842199 5.356500 3.777755 11 12 13 14 15 11 C 0.000000 12 H 2.649124 0.000000 13 H 4.633543 2.477372 0.000000 14 H 1.111943 2.696445 4.864359 0.000000 15 O 3.117456 5.057171 6.280103 4.164902 0.000000 16 O 1.428463 4.062159 5.868187 1.987971 2.596372 17 S 2.685957 5.019274 6.342279 3.543352 1.462305 18 H 3.419447 5.130027 5.849572 3.904659 3.576383 19 H 1.112435 2.707753 4.840933 1.816367 3.040705 16 17 18 19 16 O 0.000000 17 S 1.684287 0.000000 18 H 2.844495 2.403634 0.000000 19 H 2.054326 3.089398 4.345730 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 2.923229 -0.870212 0.146222 2 6 0 1.690355 -1.440533 -0.164614 3 6 0 0.542667 -0.637429 -0.312768 4 6 0 0.648316 0.752391 -0.140374 5 6 0 1.897330 1.317702 0.173655 6 6 0 3.028673 0.515907 0.313673 7 1 0 -0.776572 -2.344132 -0.318134 8 1 0 3.803367 -1.501020 0.260016 9 1 0 1.612713 -2.519382 -0.290190 10 6 0 -0.744193 -1.295508 -0.668069 11 6 0 -0.516296 1.702170 -0.230159 12 1 0 1.981585 2.394886 0.316274 13 1 0 3.989859 0.964457 0.557281 14 1 0 -0.358817 2.467916 -1.020887 15 8 0 -2.072354 -0.402381 1.463382 16 8 0 -1.756744 1.111958 -0.621879 17 16 0 -2.180875 -0.392627 0.005143 18 1 0 -0.860723 -1.331039 -1.770819 19 1 0 -0.685105 2.206809 0.746752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0970333 0.7513233 0.6292304 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 343.6197121965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003222 0.002047 0.000567 Ang= 0.44 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) = -0.779170231044E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 0.000114107 0.000123814 0.000219071 2 6 0.000063396 0.000124292 -0.000054671 3 6 -0.000676641 -0.000529485 0.000386339 4 6 -0.000319924 0.000723998 -0.000920741 5 6 -0.000127150 -0.000189326 -0.000224415 6 6 0.000087221 0.000074482 0.000042183 7 1 0.000047716 -0.000164506 -0.000022286 8 1 0.000047384 -0.000016285 -0.000038378 9 1 0.000005423 0.000102292 -0.000007133 10 6 0.000664570 0.000047314 -0.000019869 11 6 0.000272974 -0.000400814 0.000540137 12 1 -0.000062690 0.000015456 0.000138471 13 1 0.000019149 0.000023129 0.000035111 14 1 0.000111266 -0.000264598 -0.000237781 15 8 -0.000006582 0.000296356 -0.000263932 16 8 -0.000220639 0.001054672 -0.000791013 17 16 0.000118971 -0.000693420 0.000752851 18 1 -0.000160704 -0.000193870 -0.000040049 19 1 0.000022151 -0.000133501 0.000506105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054672 RMS 0.000353015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606844 RMS 0.000183733 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 4.3863D-01 8.0820D-01 Trust test= 1.24D+00 RLast= 2.69D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00693 0.01250 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02600 0.04428 0.05731 0.05953 0.06788 Eigenvalues --- 0.07118 0.10055 0.10782 0.12162 0.12314 Eigenvalues --- 0.14766 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19678 0.21361 0.22000 0.22727 0.23096 Eigenvalues --- 0.24520 0.24667 0.31799 0.32507 0.32752 Eigenvalues --- 0.33173 0.33441 0.34846 0.34893 0.34943 Eigenvalues --- 0.35007 0.35051 0.38016 0.41497 0.41541 Eigenvalues --- 0.42896 0.44536 0.45835 0.46291 0.55676 Eigenvalues --- 0.92018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.84264285D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29881 -0.26450 -0.03432 Iteration 1 RMS(Cart)= 0.03896357 RMS(Int)= 0.00110010 Iteration 2 RMS(Cart)= 0.00129017 RMS(Int)= 0.00033748 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00033748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00002 -0.00094 -0.00083 2.63252 R2 2.64594 0.00001 -0.00021 -0.00001 -0.00007 2.64588 R3 2.05755 -0.00003 0.00005 -0.00023 -0.00018 2.05737 R4 2.66184 -0.00035 0.00067 -0.00117 -0.00056 2.66129 R5 2.05773 -0.00010 0.00011 -0.00031 -0.00019 2.05754 R6 2.65403 0.00059 -0.00003 -0.00095 -0.00121 2.65282 R7 2.81266 0.00061 -0.00075 0.00178 0.00125 2.81391 R8 2.65789 0.00001 0.00018 -0.00023 -0.00015 2.65774 R9 2.84494 -0.00004 0.00131 -0.00068 0.00034 2.84527 R10 2.63372 -0.00018 0.00013 -0.00093 -0.00074 2.63298 R11 2.05951 -0.00003 0.00007 -0.00011 -0.00004 2.05947 R12 2.05661 -0.00002 0.00002 -0.00017 -0.00015 2.05646 R13 2.08993 0.00017 0.00023 0.00090 0.00113 2.09107 R14 3.44970 0.00003 -0.00160 -0.00145 -0.00278 3.44692 R15 2.09657 -0.00010 0.00080 0.00036 0.00117 2.09774 R16 2.10127 -0.00036 0.00008 -0.00046 -0.00038 2.10088 R17 2.69940 -0.00045 0.00117 -0.00329 -0.00234 2.69706 R18 2.10220 -0.00051 0.00037 -0.00047 -0.00010 2.10210 R19 2.76336 0.00017 0.00015 0.00090 0.00105 2.76440 R20 3.18284 0.00046 0.00461 0.00293 0.00759 3.19043 A1 2.09262 0.00013 -0.00010 0.00021 0.00016 2.09278 A2 2.09597 -0.00009 0.00001 -0.00022 -0.00023 2.09574 A3 2.09459 -0.00004 0.00009 0.00001 0.00008 2.09466 A4 2.10711 0.00000 0.00030 0.00024 0.00039 2.10750 A5 2.08782 0.00003 -0.00035 0.00011 -0.00016 2.08766 A6 2.08824 -0.00003 0.00005 -0.00035 -0.00023 2.08801 A7 2.08290 -0.00006 -0.00029 -0.00052 -0.00077 2.08212 A8 2.06858 0.00009 -0.00168 -0.00215 -0.00319 2.06539 A9 2.13161 -0.00004 0.00195 0.00263 0.00389 2.13550 A10 2.08512 -0.00003 -0.00015 0.00081 0.00091 2.08603 A11 2.16373 -0.00032 0.00127 -0.00120 -0.00120 2.16253 A12 2.03389 0.00035 -0.00124 0.00037 0.00003 2.03392 A13 2.10838 -0.00008 0.00037 -0.00052 -0.00038 2.10801 A14 2.08878 0.00007 -0.00025 0.00034 0.00020 2.08898 A15 2.08600 0.00001 -0.00013 0.00020 0.00018 2.08618 A16 2.09022 0.00004 -0.00012 -0.00022 -0.00032 2.08989 A17 2.09589 0.00000 0.00013 0.00014 0.00026 2.09615 A18 2.09706 -0.00004 -0.00001 0.00008 0.00007 2.09713 A19 1.94873 0.00001 -0.00083 -0.00237 -0.00307 1.94566 A20 1.95382 0.00003 0.00326 0.00725 0.01005 1.96387 A21 1.92010 -0.00010 -0.00055 -0.00373 -0.00416 1.91594 A22 1.90628 0.00006 -0.00095 -0.00120 -0.00190 1.90438 A23 1.85569 -0.00005 0.00062 -0.00074 -0.00018 1.85551 A24 1.87521 0.00005 -0.00173 0.00047 -0.00122 1.87398 A25 1.94691 -0.00002 -0.00018 0.00399 0.00432 1.95124 A26 2.01247 0.00057 -0.00195 -0.00532 -0.00901 2.00346 A27 1.92965 -0.00013 -0.00019 -0.00287 -0.00277 1.92689 A28 1.78494 -0.00025 -0.00036 -0.00127 -0.00111 1.78383 A29 1.91090 0.00001 0.00103 -0.00021 0.00071 1.91161 A30 1.87180 -0.00021 0.00184 0.00605 0.00846 1.88026 A31 2.07794 -0.00015 -0.00499 -0.01385 -0.02013 2.05781 A32 1.88184 0.00013 0.00069 0.00070 0.00128 1.88312 A33 1.67735 0.00015 0.00279 -0.00227 -0.00029 1.67706 A34 1.93747 -0.00039 -0.00446 -0.00633 -0.01059 1.92688 D1 -0.00055 0.00007 -0.00131 0.00040 -0.00090 -0.00145 D2 -3.13762 0.00001 -0.00026 -0.00099 -0.00124 -3.13887 D3 3.13977 0.00003 -0.00054 -0.00017 -0.00070 3.13907 D4 0.00271 -0.00003 0.00051 -0.00156 -0.00105 0.00166 D5 0.00454 0.00000 0.00153 0.00021 0.00174 0.00629 D6 3.14070 0.00001 0.00134 0.00145 0.00278 -3.13970 D7 -3.13579 0.00004 0.00075 0.00078 0.00155 -3.13424 D8 0.00037 0.00005 0.00057 0.00202 0.00259 0.00296 D9 -0.00304 -0.00007 -0.00072 -0.00138 -0.00213 -0.00517 D10 3.12355 -0.00003 -0.00225 -0.00453 -0.00676 3.11679 D11 3.13403 -0.00001 -0.00177 0.00001 -0.00178 3.13225 D12 -0.02257 0.00003 -0.00330 -0.00314 -0.00641 -0.02898 D13 0.00264 0.00001 0.00251 0.00174 0.00427 0.00690 D14 -3.10575 -0.00006 0.01005 0.00258 0.01272 -3.09303 D15 -3.12339 -0.00004 0.00412 0.00505 0.00916 -3.11423 D16 0.05141 -0.00010 0.01166 0.00590 0.01761 0.06902 D17 0.47503 0.00006 0.01001 0.03232 0.04242 0.51746 D18 2.61849 0.00016 0.01055 0.03432 0.04504 2.66353 D19 -1.58103 0.00018 0.01011 0.03710 0.04719 -1.53384 D20 -2.68200 0.00010 0.00842 0.02905 0.03759 -2.64441 D21 -0.53854 0.00021 0.00896 0.03105 0.04021 -0.49833 D22 1.54512 0.00022 0.00852 0.03383 0.04236 1.58748 D23 0.00135 0.00006 -0.00232 -0.00115 -0.00347 -0.00212 D24 -3.13282 -0.00008 -0.00060 -0.00381 -0.00440 -3.13722 D25 3.11216 0.00011 -0.00930 -0.00197 -0.01133 3.10082 D26 -0.02201 -0.00003 -0.00758 -0.00462 -0.01226 -0.03427 D27 -2.11537 -0.00012 -0.02812 -0.05621 -0.08420 -2.19957 D28 -0.08957 -0.00007 -0.03003 -0.05854 -0.08859 -0.17816 D29 2.03702 -0.00003 -0.02918 -0.05668 -0.08614 1.95087 D30 1.05854 -0.00017 -0.02079 -0.05539 -0.07600 0.98254 D31 3.08434 -0.00013 -0.02271 -0.05773 -0.08039 3.00395 D32 -1.07226 -0.00008 -0.02185 -0.05586 -0.07794 -1.15020 D33 -0.00496 -0.00006 0.00029 0.00017 0.00045 -0.00451 D34 -3.14112 -0.00007 0.00048 -0.00107 -0.00060 3.14147 D35 3.12922 0.00008 -0.00142 0.00282 0.00137 3.13059 D36 -0.00694 0.00007 -0.00124 0.00158 0.00033 -0.00661 D37 -1.08327 0.00012 -0.00749 -0.01192 -0.01938 -1.10265 D38 0.91340 -0.00021 -0.01102 -0.01950 -0.03062 0.88278 D39 1.08409 0.00019 -0.00697 -0.01079 -0.01771 1.06639 D40 3.08076 -0.00014 -0.01050 -0.01837 -0.02895 3.05181 D41 3.09003 0.00019 -0.00766 -0.01202 -0.01953 3.07050 D42 -1.19648 -0.00014 -0.01119 -0.01960 -0.03078 -1.22726 D43 0.71140 -0.00009 0.02383 0.06695 0.09038 0.80177 D44 2.82744 0.00002 0.02229 0.06813 0.09009 2.91753 D45 -1.44602 -0.00015 0.02399 0.06966 0.09367 -1.35236 D46 -1.05383 0.00022 -0.00495 -0.02861 -0.03298 -1.08681 D47 0.89683 0.00033 -0.00408 -0.03057 -0.03450 0.86233 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.174646 0.001800 NO RMS Displacement 0.038970 0.001200 NO Predicted change in Energy=-2.816849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870548 -1.034269 0.154318 2 6 0 -1.612786 -1.398785 0.629503 3 6 0 -0.529759 -0.501097 0.562461 4 6 0 -0.725998 0.771568 0.003445 5 6 0 -2.000082 1.130885 -0.471538 6 6 0 -3.067163 0.238185 -0.395764 7 1 0 0.912802 -2.031040 1.038509 8 1 0 -3.699589 -1.737798 0.209443 9 1 0 -1.464628 -2.390423 1.053995 10 6 0 0.783061 -0.934817 1.115341 11 6 0 0.369830 1.788591 -0.174934 12 1 0 -2.154549 2.116685 -0.909780 13 1 0 -4.048804 0.526863 -0.766295 14 1 0 0.108538 2.763164 0.291862 15 8 0 2.191191 -0.502673 -1.106654 16 8 0 1.599193 1.463563 0.473134 17 16 0 2.191078 -0.108303 0.302044 18 1 0 0.834551 -0.689785 2.196810 19 1 0 0.586207 1.940026 -1.255510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393069 0.000000 3 C 2.435189 1.408291 0.000000 4 C 2.807651 2.426679 1.403810 0.000000 5 C 2.416050 2.785951 2.427832 1.406417 0.000000 6 C 1.400138 2.417862 2.811255 2.434116 1.393312 7 H 4.011120 2.635455 2.155999 3.407585 4.556633 8 H 1.088715 2.155488 3.420799 3.896356 3.403145 9 H 2.150624 1.088802 2.164518 3.412831 3.874735 10 C 3.779195 2.488249 1.489055 2.534821 3.811980 11 C 4.310104 3.838913 2.568206 1.505654 2.477304 12 H 3.401981 3.875749 3.414706 2.164273 1.089825 13 H 2.161700 3.404491 3.899483 3.419564 2.156151 14 H 4.828496 4.516501 3.337072 2.178553 2.773697 15 O 5.243458 4.276389 3.192103 3.371351 4.542979 16 O 5.130243 4.305147 2.898328 2.471028 3.736022 17 S 5.147747 4.030130 2.761351 3.061481 4.438450 18 H 4.244786 2.991420 2.137298 3.062959 4.297682 19 H 4.773175 4.420012 3.241833 2.161515 2.821031 6 7 8 9 10 6 C 0.000000 7 H 4.800692 0.000000 8 H 2.161191 4.695475 0.000000 9 H 3.402866 2.404489 2.476739 0.000000 10 C 4.299255 1.106545 4.643229 2.678555 0.000000 11 C 3.776963 4.044360 5.398457 4.726485 3.041795 12 H 2.150777 5.514354 4.300796 4.964517 4.694926 13 H 1.088231 5.866662 2.490523 4.301392 5.387391 14 H 4.115025 4.918203 5.896379 5.441981 3.848138 15 O 5.357661 2.927783 6.161082 4.647260 2.665867 16 O 4.902185 3.605972 6.196396 4.957581 2.613566 17 S 5.315646 2.423487 6.112592 4.374665 1.824031 18 H 4.775557 1.773909 5.060275 3.079679 1.110076 19 H 4.120988 4.597668 5.834426 5.319072 3.731542 11 12 13 14 15 11 C 0.000000 12 H 2.649554 0.000000 13 H 4.633141 2.477161 0.000000 14 H 1.111740 2.642620 4.837792 0.000000 15 O 3.071701 5.077918 6.333509 4.118129 0.000000 16 O 1.427224 4.053344 5.857769 1.985919 2.590805 17 S 2.672575 5.030265 6.362461 3.547168 1.462859 18 H 3.461717 5.144113 5.840153 4.009835 3.576082 19 H 1.112383 2.768119 4.870287 1.816614 2.926586 16 17 18 19 16 O 0.000000 17 S 1.688301 0.000000 18 H 2.862279 2.401755 0.000000 19 H 2.059458 3.032695 4.346964 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 2.935073 -0.864061 0.144286 2 6 0 1.700421 -1.441981 -0.142566 3 6 0 0.548054 -0.645094 -0.285066 4 6 0 0.651316 0.746160 -0.128752 5 6 0 1.902657 1.320249 0.158609 6 6 0 3.038496 0.524405 0.292102 7 1 0 -0.773011 -2.347933 -0.226287 8 1 0 3.818465 -1.490781 0.254466 9 1 0 1.624978 -2.522435 -0.254001 10 6 0 -0.737652 -1.315724 -0.623447 11 6 0 -0.520926 1.688468 -0.198738 12 1 0 1.985230 2.399616 0.284568 13 1 0 4.001740 0.979345 0.514448 14 1 0 -0.354415 2.500181 -0.939928 15 8 0 -2.119087 -0.356062 1.444772 16 8 0 -1.735070 1.099698 -0.663679 17 16 0 -2.188481 -0.392042 -0.015997 18 1 0 -0.837466 -1.402138 -1.725643 19 1 0 -0.721204 2.133196 0.801013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1188746 0.7471543 0.6255191 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 343.5982904751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005686 0.002024 0.000135 Ang= 0.69 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) = -0.779410429110E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 -0.000253688 0.000074484 0.000070809 2 6 0.000025466 -0.000261003 0.000171656 3 6 -0.000138231 -0.000555396 0.000502667 4 6 -0.000507089 0.001185069 -0.001315991 5 6 -0.000046784 -0.000020063 -0.000225499 6 6 -0.000215477 -0.000017064 0.000071119 7 1 0.000039835 -0.000084114 -0.000023369 8 1 -0.000033664 -0.000033664 -0.000030670 9 1 -0.000013688 0.000012699 0.000050170 10 6 0.000622580 -0.000261066 0.000121058 11 6 -0.000198894 0.000052826 0.000793226 12 1 -0.000023129 0.000006698 0.000080108 13 1 -0.000032380 -0.000004697 -0.000005266 14 1 0.000022932 -0.000276154 -0.000262994 15 8 0.000022343 0.000191542 -0.000356772 16 8 0.000596200 0.000510160 -0.000952184 17 16 0.000190427 -0.000350382 0.001093956 18 1 -0.000099106 -0.000237105 -0.000156233 19 1 0.000042350 0.000067231 0.000374207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315991 RMS 0.000393872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240799 RMS 0.000227192 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= -2.40D-05 DEPred=-2.82D-05 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 7.3768D-01 8.7272D-01 Trust test= 8.53D-01 RLast= 2.91D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00371 0.01236 0.01617 0.01754 Eigenvalues --- 0.02016 0.02096 0.02119 0.02121 0.02137 Eigenvalues --- 0.02591 0.04170 0.05147 0.05973 0.06785 Eigenvalues --- 0.07139 0.10141 0.10879 0.12077 0.12270 Eigenvalues --- 0.14596 0.15990 0.16001 0.16003 0.16013 Eigenvalues --- 0.19424 0.21361 0.22000 0.22748 0.23115 Eigenvalues --- 0.24412 0.24702 0.31224 0.32527 0.32769 Eigenvalues --- 0.33193 0.33620 0.34772 0.34901 0.34930 Eigenvalues --- 0.35002 0.35052 0.38099 0.41072 0.41600 Eigenvalues --- 0.42871 0.44429 0.45834 0.46339 0.56913 Eigenvalues --- 0.92101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.61775895D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45392 1.19198 -0.86876 0.22285 Iteration 1 RMS(Cart)= 0.00943921 RMS(Int)= 0.00021016 Iteration 2 RMS(Cart)= 0.00006973 RMS(Int)= 0.00020045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00034 0.00097 -0.00131 -0.00029 2.63223 R2 2.64588 0.00017 0.00019 -0.00112 -0.00083 2.64505 R3 2.05737 0.00005 0.00026 -0.00027 0.00000 2.05737 R4 2.66129 0.00028 0.00200 -0.00239 -0.00043 2.66085 R5 2.05754 0.00001 0.00037 -0.00050 -0.00013 2.05741 R6 2.65282 0.00124 0.00122 -0.00013 0.00091 2.65373 R7 2.81391 0.00081 -0.00052 -0.00075 -0.00119 2.81271 R8 2.65774 0.00022 0.00072 -0.00084 -0.00018 2.65756 R9 2.84527 0.00027 0.00160 -0.00030 0.00113 2.84641 R10 2.63298 0.00029 0.00088 -0.00094 -0.00003 2.63295 R11 2.05947 -0.00002 0.00023 -0.00022 0.00001 2.05948 R12 2.05646 0.00003 0.00018 -0.00023 -0.00005 2.05641 R13 2.09107 0.00009 0.00006 0.00082 0.00089 2.09195 R14 3.44692 0.00018 -0.00122 -0.00172 -0.00279 3.44413 R15 2.09774 -0.00021 0.00090 -0.00017 0.00072 2.09846 R16 2.10088 -0.00036 0.00034 -0.00084 -0.00050 2.10038 R17 2.69706 0.00033 0.00300 -0.00163 0.00127 2.69834 R18 2.10210 -0.00035 0.00020 -0.00092 -0.00072 2.10138 R19 2.76440 0.00029 -0.00038 0.00013 -0.00026 2.76415 R20 3.19043 0.00031 0.00373 0.00121 0.00500 3.19543 A1 2.09278 0.00011 -0.00017 0.00025 0.00011 2.09289 A2 2.09574 -0.00005 0.00005 -0.00040 -0.00036 2.09538 A3 2.09466 -0.00007 0.00012 0.00015 0.00025 2.09492 A4 2.10750 -0.00001 0.00028 0.00009 0.00026 2.10777 A5 2.08766 0.00000 -0.00055 0.00018 -0.00031 2.08735 A6 2.08801 0.00001 0.00026 -0.00027 0.00005 2.08806 A7 2.08212 -0.00012 -0.00033 0.00013 -0.00016 2.08197 A8 2.06539 0.00003 -0.00058 -0.00146 -0.00161 2.06378 A9 2.13550 0.00009 0.00093 0.00131 0.00175 2.13725 A10 2.08603 -0.00010 -0.00047 -0.00018 -0.00052 2.08552 A11 2.16253 -0.00049 0.00228 -0.00058 0.00091 2.16344 A12 2.03392 0.00060 -0.00192 0.00101 -0.00035 2.03357 A13 2.10801 0.00002 0.00073 -0.00022 0.00037 2.10838 A14 2.08898 0.00000 -0.00038 0.00034 0.00003 2.08902 A15 2.08618 -0.00002 -0.00037 -0.00010 -0.00040 2.08578 A16 2.08989 0.00010 -0.00003 -0.00007 -0.00009 2.08981 A17 2.09615 -0.00007 0.00019 0.00017 0.00035 2.09650 A18 2.09713 -0.00004 -0.00016 -0.00009 -0.00026 2.09687 A19 1.94566 0.00004 0.00073 -0.00273 -0.00189 1.94377 A20 1.96387 0.00009 0.00036 0.00535 0.00535 1.96922 A21 1.91594 -0.00011 0.00150 -0.00236 -0.00076 1.91518 A22 1.90438 0.00004 -0.00108 -0.00174 -0.00264 1.90174 A23 1.85551 -0.00005 0.00084 -0.00074 0.00005 1.85556 A24 1.87398 -0.00001 -0.00244 0.00206 -0.00036 1.87362 A25 1.95124 -0.00002 -0.00253 -0.00042 -0.00264 1.94859 A26 2.00346 0.00042 0.00200 0.00374 0.00478 2.00823 A27 1.92689 -0.00006 0.00069 -0.00074 0.00009 1.92697 A28 1.78383 -0.00005 0.00064 -0.00049 0.00042 1.78425 A29 1.91161 -0.00007 0.00129 -0.00037 0.00086 1.91246 A30 1.88026 -0.00024 -0.00207 -0.00184 -0.00358 1.87667 A31 2.05781 0.00014 0.00292 0.00042 0.00267 2.06048 A32 1.88312 0.00005 0.00043 0.00086 0.00131 1.88444 A33 1.67706 0.00018 0.00498 0.00576 0.01023 1.68729 A34 1.92688 -0.00037 -0.00256 -0.00675 -0.00919 1.91770 D1 -0.00145 0.00005 -0.00159 0.00258 0.00100 -0.00045 D2 -3.13887 -0.00001 0.00059 0.00064 0.00124 -3.13763 D3 3.13907 0.00003 -0.00039 0.00131 0.00093 3.14000 D4 0.00166 -0.00004 0.00179 -0.00063 0.00116 0.00282 D5 0.00629 -0.00001 0.00197 -0.00122 0.00076 0.00705 D6 -3.13970 -0.00001 0.00111 0.00045 0.00155 -3.13814 D7 -3.13424 0.00002 0.00077 0.00005 0.00084 -3.13340 D8 0.00296 0.00002 -0.00009 0.00172 0.00163 0.00459 D9 -0.00517 -0.00004 -0.00058 -0.00186 -0.00245 -0.00762 D10 3.11679 -0.00005 -0.00032 -0.00310 -0.00340 3.11339 D11 3.13225 0.00002 -0.00276 0.00008 -0.00269 3.12955 D12 -0.02898 0.00002 -0.00250 -0.00116 -0.00363 -0.03262 D13 0.00690 -0.00002 0.00234 -0.00021 0.00214 0.00904 D14 -3.09303 -0.00012 0.00849 -0.00771 0.00086 -3.09218 D15 -3.11423 -0.00001 0.00206 0.00112 0.00316 -3.11107 D16 0.06902 -0.00011 0.00822 -0.00638 0.00188 0.07090 D17 0.51746 0.00007 -0.00499 0.01807 0.01315 0.53061 D18 2.66353 0.00022 -0.00561 0.01770 0.01222 2.67575 D19 -1.53384 0.00018 -0.00743 0.02215 0.01472 -1.51912 D20 -2.64441 0.00006 -0.00472 0.01678 0.01215 -2.63226 D21 -0.49833 0.00021 -0.00534 0.01641 0.01122 -0.48711 D22 1.58748 0.00017 -0.00716 0.02086 0.01372 1.60120 D23 -0.00212 0.00006 -0.00197 0.00155 -0.00041 -0.00254 D24 -3.13722 -0.00005 0.00035 -0.00217 -0.00181 -3.13902 D25 3.10082 0.00013 -0.00761 0.00848 0.00081 3.10163 D26 -0.03427 0.00002 -0.00529 0.00475 -0.00059 -0.03485 D27 -2.19957 -0.00010 -0.00093 -0.00452 -0.00540 -2.20497 D28 -0.17816 0.00010 -0.00058 -0.00295 -0.00354 -0.18170 D29 1.95087 0.00004 -0.00133 -0.00323 -0.00473 1.94614 D30 0.98254 -0.00018 0.00505 -0.01179 -0.00664 0.97589 D31 3.00395 0.00002 0.00541 -0.01022 -0.00479 2.99916 D32 -1.15020 -0.00004 0.00465 -0.01050 -0.00598 -1.15618 D33 -0.00451 -0.00005 -0.00019 -0.00084 -0.00105 -0.00557 D34 3.14147 -0.00005 0.00067 -0.00252 -0.00185 3.13963 D35 3.13059 0.00006 -0.00251 0.00288 0.00034 3.13093 D36 -0.00661 0.00006 -0.00165 0.00121 -0.00045 -0.00707 D37 -1.10265 0.00002 -0.00233 -0.01157 -0.01389 -1.11654 D38 0.88278 -0.00029 -0.00299 -0.01635 -0.01939 0.86339 D39 1.06639 0.00016 -0.00192 -0.01261 -0.01453 1.05186 D40 3.05181 -0.00016 -0.00258 -0.01740 -0.02002 3.03179 D41 3.07050 0.00012 -0.00280 -0.01328 -0.01599 3.05451 D42 -1.22726 -0.00020 -0.00346 -0.01806 -0.02148 -1.24874 D43 0.80177 -0.00022 -0.01064 -0.00231 -0.01323 0.78855 D44 2.91753 -0.00006 -0.01224 -0.00116 -0.01363 2.90390 D45 -1.35236 -0.00026 -0.01133 -0.00252 -0.01388 -1.36624 D46 -1.08681 0.00032 0.01084 0.01207 0.02324 -1.06356 D47 0.86233 0.00036 0.01292 0.01380 0.02673 0.88905 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.050360 0.001800 NO RMS Displacement 0.009432 0.001200 NO Predicted change in Energy=-4.503202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872419 -1.032768 0.157607 2 6 0 -1.613567 -1.398555 0.628464 3 6 0 -0.530258 -0.501700 0.559674 4 6 0 -0.726735 0.771266 0.000222 5 6 0 -2.002081 1.131262 -0.470563 6 6 0 -3.069838 0.239722 -0.390981 7 1 0 0.912577 -2.033050 1.023237 8 1 0 -3.701607 -1.735929 0.215130 9 1 0 -1.464919 -2.390975 1.050781 10 6 0 0.781199 -0.937488 1.112464 11 6 0 0.369062 1.788587 -0.181670 12 1 0 -2.157669 2.117454 -0.907541 13 1 0 -4.052654 0.530169 -0.756905 14 1 0 0.104069 2.763796 0.281063 15 8 0 2.217841 -0.498705 -1.089756 16 8 0 1.601948 1.471866 0.465304 17 16 0 2.194910 -0.104910 0.318776 18 1 0 0.826574 -0.705187 2.197404 19 1 0 0.586112 1.935683 -1.262320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392916 0.000000 3 C 2.435038 1.408062 0.000000 4 C 2.807716 2.426784 1.404292 0.000000 5 C 2.415597 2.785458 2.427801 1.406322 0.000000 6 C 1.399698 2.417425 2.811213 2.434277 1.393298 7 H 4.009498 2.634356 2.154459 3.405598 4.554068 8 H 1.088713 2.155128 3.420451 3.896418 3.402843 9 H 2.150242 1.088736 2.164287 3.412969 3.874168 10 C 3.777533 2.486311 1.488424 2.535900 3.812131 11 C 4.310726 3.839923 2.569783 1.506253 2.477470 12 H 3.401368 3.875265 3.414844 2.164215 1.089831 13 H 2.161495 3.404169 3.899412 3.419518 2.155958 14 H 4.825828 4.516207 3.338182 2.176989 2.768750 15 O 5.268006 4.294379 3.205101 3.386946 4.565953 16 O 5.136909 4.313406 2.906918 2.475865 3.739102 17 S 5.154098 4.034095 2.764420 3.066786 4.445888 18 H 4.236818 2.982720 2.136482 3.069250 4.300219 19 H 4.773818 4.419366 3.241417 2.161816 2.823600 6 7 8 9 10 6 C 0.000000 7 H 4.798451 0.000000 8 H 2.160949 4.693826 0.000000 9 H 3.402206 2.404445 2.475918 0.000000 10 C 4.298448 1.107014 4.640934 2.676094 0.000000 11 C 3.777410 4.043775 5.399075 4.727701 3.045673 12 H 2.150526 5.511896 4.300313 4.963956 4.695746 13 H 1.088204 5.864513 2.490639 4.300835 5.386529 14 H 4.110508 4.920796 5.893644 5.442963 3.853470 15 O 5.384524 2.919361 6.186543 4.661041 2.665753 16 O 4.906830 3.615379 6.203243 4.966890 2.626296 17 S 5.323542 2.420407 6.118813 4.376788 1.822555 18 H 4.772275 1.774623 5.049382 3.067176 1.110458 19 H 4.123286 4.591426 5.835077 5.317625 3.732662 11 12 13 14 15 11 C 0.000000 12 H 2.649417 0.000000 13 H 4.633151 2.476517 0.000000 14 H 1.111474 2.635526 4.831647 0.000000 15 O 3.078036 5.101233 6.363056 4.122024 0.000000 16 O 1.427898 4.054159 5.861323 1.986622 2.584702 17 S 2.677592 5.038621 6.371223 3.550002 1.462724 18 H 3.476811 5.149144 5.836173 4.028426 3.575426 19 H 1.112004 2.772588 4.873302 1.816637 2.935738 16 17 18 19 16 O 0.000000 17 S 1.690946 0.000000 18 H 2.888068 2.400400 0.000000 19 H 2.057117 3.041729 4.359094 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 2.938958 -0.865040 0.143487 2 6 0 1.702962 -1.442881 -0.136921 3 6 0 0.550724 -0.645984 -0.278135 4 6 0 0.655001 0.745930 -0.124069 5 6 0 1.907909 1.319419 0.157132 6 6 0 3.043922 0.523292 0.287265 7 1 0 -0.770958 -2.345752 -0.203046 8 1 0 3.822170 -1.492339 0.251781 9 1 0 1.626547 -2.523636 -0.244038 10 6 0 -0.734009 -1.318432 -0.613811 11 6 0 -0.516727 1.690007 -0.191674 12 1 0 1.992148 2.399053 0.279721 13 1 0 4.008442 0.978571 0.503160 14 1 0 -0.346583 2.502375 -0.930921 15 8 0 -2.143037 -0.355929 1.434229 16 8 0 -1.735653 1.108987 -0.655924 17 16 0 -2.190670 -0.393349 -0.027239 18 1 0 -0.827559 -1.419487 -1.715697 19 1 0 -0.716407 2.132464 0.808782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1225868 0.7449038 0.6227312 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 343.4239831413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 0.000823 0.000313 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779647762685E-01 A.U. after 15 cycles NFock= 14 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 -0.000449243 -0.000192285 0.000070029 2 6 0.000039908 -0.000390881 0.000215850 3 6 -0.000297705 0.000127928 0.000088696 4 6 0.000157757 0.000907806 -0.001006856 5 6 0.000076782 0.000150163 -0.000193014 6 6 -0.000314029 0.000208384 -0.000005334 7 1 0.000066291 -0.000082023 0.000058995 8 1 -0.000077661 -0.000043754 -0.000035462 9 1 -0.000016687 -0.000030869 0.000126825 10 6 0.000835021 -0.000095259 0.000445443 11 6 0.000156199 -0.000482455 0.000848043 12 1 0.000003582 0.000018330 0.000029342 13 1 -0.000062203 -0.000021261 -0.000055808 14 1 0.000179183 -0.000115800 -0.000206012 15 8 0.000002198 -0.000313954 -0.000423878 16 8 -0.000179113 -0.000939271 -0.000209646 17 16 0.000078077 0.001492638 0.000356191 18 1 -0.000105743 -0.000289437 -0.000243896 19 1 -0.000092613 0.000092000 0.000140494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492638 RMS 0.000384697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027469 RMS 0.000234802 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.37D-05 DEPred=-4.50D-05 R= 5.27D-01 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 1.2406D+00 2.1800D-01 Trust test= 5.27D-01 RLast= 7.27D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00674 0.01487 0.01617 0.01752 Eigenvalues --- 0.02018 0.02105 0.02119 0.02121 0.02138 Eigenvalues --- 0.02544 0.04419 0.05724 0.06327 0.06815 Eigenvalues --- 0.07162 0.10171 0.10928 0.12084 0.12298 Eigenvalues --- 0.14938 0.15990 0.16001 0.16003 0.16018 Eigenvalues --- 0.19540 0.21484 0.22001 0.22758 0.23075 Eigenvalues --- 0.24260 0.24686 0.32175 0.32587 0.32806 Eigenvalues --- 0.33196 0.33648 0.34862 0.34918 0.34998 Eigenvalues --- 0.35020 0.35877 0.38136 0.40520 0.41653 Eigenvalues --- 0.43898 0.45273 0.45842 0.46427 0.57719 Eigenvalues --- 0.92232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.16763280D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06845 0.17696 -0.29186 -0.29819 0.34465 Iteration 1 RMS(Cart)= 0.01030093 RMS(Int)= 0.00017584 Iteration 2 RMS(Cart)= 0.00006894 RMS(Int)= 0.00016698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63223 0.00060 0.00031 0.00067 0.00093 2.63316 R2 2.64505 0.00046 0.00065 -0.00005 0.00054 2.64558 R3 2.05737 0.00009 0.00001 0.00014 0.00015 2.05752 R4 2.66085 0.00057 0.00000 0.00065 0.00068 2.66153 R5 2.05741 0.00008 -0.00005 0.00018 0.00013 2.05754 R6 2.65373 0.00058 0.00048 0.00047 0.00107 2.65480 R7 2.81271 0.00103 0.00238 0.00014 0.00239 2.81510 R8 2.65756 0.00024 0.00022 -0.00014 0.00011 2.65768 R9 2.84641 -0.00039 -0.00125 0.00017 -0.00089 2.84551 R10 2.63295 0.00042 0.00001 0.00070 0.00069 2.63364 R11 2.05948 0.00000 0.00003 -0.00007 -0.00003 2.05945 R12 2.05641 0.00007 0.00002 0.00009 0.00011 2.05652 R13 2.09195 0.00008 0.00052 0.00003 0.00054 2.09250 R14 3.44413 0.00023 0.00019 -0.00009 -0.00009 3.44404 R15 2.09846 -0.00030 -0.00002 -0.00065 -0.00067 2.09779 R16 2.10038 -0.00023 -0.00019 -0.00034 -0.00053 2.09985 R17 2.69834 -0.00036 -0.00159 -0.00001 -0.00147 2.69686 R18 2.10138 -0.00014 -0.00089 0.00087 -0.00001 2.10137 R19 2.76415 0.00049 0.00007 0.00054 0.00061 2.76476 R20 3.19543 -0.00096 -0.00090 -0.00077 -0.00169 3.19374 A1 2.09289 -0.00002 0.00022 -0.00026 -0.00006 2.09283 A2 2.09538 0.00005 -0.00020 0.00035 0.00017 2.09554 A3 2.09492 -0.00002 -0.00003 -0.00009 -0.00011 2.09481 A4 2.10777 -0.00006 -0.00012 0.00011 0.00006 2.10783 A5 2.08735 0.00003 0.00013 -0.00016 -0.00006 2.08729 A6 2.08806 0.00003 -0.00001 0.00005 0.00000 2.08806 A7 2.08197 -0.00004 -0.00030 0.00005 -0.00027 2.08169 A8 2.06378 0.00022 0.00085 -0.00128 -0.00072 2.06307 A9 2.13725 -0.00018 -0.00056 0.00121 0.00097 2.13822 A10 2.08552 0.00005 0.00061 -0.00028 0.00022 2.08574 A11 2.16344 -0.00042 -0.00171 -0.00065 -0.00165 2.16180 A12 2.03357 0.00037 0.00106 0.00097 0.00163 2.03519 A13 2.10838 0.00003 -0.00044 0.00036 0.00002 2.10840 A14 2.08902 -0.00003 0.00039 -0.00044 -0.00010 2.08892 A15 2.08578 0.00000 0.00006 0.00007 0.00008 2.08586 A16 2.08981 0.00004 0.00001 0.00005 0.00005 2.08986 A17 2.09650 -0.00005 0.00012 -0.00032 -0.00020 2.09631 A18 2.09687 0.00001 -0.00012 0.00027 0.00015 2.09702 A19 1.94377 0.00011 0.00021 -0.00144 -0.00125 1.94253 A20 1.96922 0.00000 0.00095 0.00270 0.00377 1.97299 A21 1.91518 -0.00011 -0.00052 -0.00094 -0.00152 1.91366 A22 1.90174 0.00002 -0.00058 -0.00035 -0.00103 1.90071 A23 1.85556 -0.00010 -0.00082 -0.00061 -0.00142 1.85414 A24 1.87362 0.00008 0.00067 0.00052 0.00122 1.87484 A25 1.94859 0.00001 0.00115 0.00002 0.00089 1.94948 A26 2.00823 0.00044 -0.00009 -0.00075 0.00004 2.00827 A27 1.92697 -0.00007 -0.00112 0.00079 -0.00044 1.92653 A28 1.78425 -0.00013 0.00073 -0.00087 -0.00036 1.78389 A29 1.91246 -0.00010 -0.00055 -0.00121 -0.00171 1.91075 A30 1.87667 -0.00018 -0.00008 0.00190 0.00152 1.87819 A31 2.06048 0.00037 -0.00089 -0.00115 -0.00145 2.05903 A32 1.88444 -0.00011 -0.00013 -0.00035 -0.00049 1.88395 A33 1.68729 -0.00012 -0.00118 0.00145 0.00062 1.68791 A34 1.91770 0.00014 -0.00104 -0.00018 -0.00132 1.91638 D1 -0.00045 0.00001 0.00092 -0.00028 0.00063 0.00018 D2 -3.13763 -0.00006 0.00036 -0.00057 -0.00022 -3.13785 D3 3.14000 0.00000 0.00042 -0.00070 -0.00028 3.13972 D4 0.00282 -0.00006 -0.00013 -0.00099 -0.00113 0.00169 D5 0.00705 -0.00001 -0.00018 -0.00139 -0.00157 0.00548 D6 -3.13814 -0.00002 0.00027 -0.00157 -0.00130 -3.13944 D7 -3.13340 0.00000 0.00031 -0.00096 -0.00066 -3.13406 D8 0.00459 -0.00001 0.00076 -0.00115 -0.00038 0.00421 D9 -0.00762 0.00000 -0.00079 0.00238 0.00161 -0.00601 D10 3.11339 -0.00007 -0.00056 0.00115 0.00056 3.11395 D11 3.12955 0.00007 -0.00023 0.00268 0.00246 3.13202 D12 -0.03262 0.00000 0.00000 0.00145 0.00141 -0.03120 D13 0.00904 -0.00002 -0.00007 -0.00281 -0.00289 0.00615 D14 -3.09218 -0.00016 -0.00556 -0.00396 -0.00960 -3.10178 D15 -3.11107 0.00005 -0.00029 -0.00149 -0.00177 -3.11284 D16 0.07090 -0.00009 -0.00577 -0.00265 -0.00848 0.06242 D17 0.53061 0.00005 0.00580 0.01276 0.01852 0.54913 D18 2.67575 0.00016 0.00590 0.01321 0.01901 2.69476 D19 -1.51912 0.00018 0.00700 0.01498 0.02197 -1.49716 D20 -2.63226 -0.00002 0.00602 0.01147 0.01742 -2.61484 D21 -0.48711 0.00009 0.00612 0.01192 0.01791 -0.46920 D22 1.60120 0.00011 0.00722 0.01369 0.02087 1.62206 D23 -0.00254 0.00002 0.00080 0.00118 0.00198 -0.00056 D24 -3.13902 -0.00003 -0.00196 0.00246 0.00050 -3.13852 D25 3.10163 0.00013 0.00591 0.00221 0.00814 3.10977 D26 -0.03485 0.00008 0.00315 0.00349 0.00666 -0.02820 D27 -2.20497 0.00006 -0.00083 -0.00734 -0.00819 -2.21316 D28 -0.18170 0.00019 0.00092 -0.00895 -0.00800 -0.18970 D29 1.94614 0.00023 -0.00013 -0.00636 -0.00631 1.93983 D30 0.97589 -0.00007 -0.00618 -0.00843 -0.01469 0.96120 D31 2.99916 0.00006 -0.00443 -0.01004 -0.01450 2.98466 D32 -1.15618 0.00010 -0.00548 -0.00745 -0.01281 -1.16899 D33 -0.00557 -0.00001 -0.00068 0.00093 0.00026 -0.00530 D34 3.13963 0.00000 -0.00113 0.00112 -0.00001 3.13961 D35 3.13093 0.00005 0.00208 -0.00034 0.00174 3.13267 D36 -0.00707 0.00006 0.00163 -0.00016 0.00147 -0.00560 D37 -1.11654 -0.00018 -0.00081 -0.00985 -0.01067 -1.12721 D38 0.86339 -0.00011 -0.00244 -0.00955 -0.01198 0.85140 D39 1.05186 -0.00003 -0.00029 -0.01008 -0.01040 1.04146 D40 3.03179 0.00004 -0.00192 -0.00978 -0.01172 3.02008 D41 3.05451 -0.00010 -0.00118 -0.01070 -0.01194 3.04257 D42 -1.24874 -0.00002 -0.00281 -0.01040 -0.01326 -1.26200 D43 0.78855 0.00012 0.00296 0.00958 0.01285 0.80139 D44 2.90390 0.00027 0.00488 0.00861 0.01371 2.91762 D45 -1.36624 0.00004 0.00457 0.00760 0.01222 -1.35401 D46 -1.06356 -0.00003 -0.00169 -0.00052 -0.00237 -1.06594 D47 0.88905 -0.00016 -0.00268 -0.00031 -0.00300 0.88605 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.040644 0.001800 NO RMS Displacement 0.010297 0.001200 NO Predicted change in Energy=-9.365518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876270 -1.030029 0.164536 2 6 0 -1.616095 -1.397134 0.632276 3 6 0 -0.530606 -0.502961 0.556036 4 6 0 -0.726989 0.769483 -0.006058 5 6 0 -2.002916 1.130135 -0.474941 6 6 0 -3.072505 0.240819 -0.388988 7 1 0 0.917151 -2.035591 1.001729 8 1 0 -3.707007 -1.731013 0.227528 9 1 0 -1.468466 -2.388071 1.058587 10 6 0 0.782701 -0.941413 1.105722 11 6 0 0.369196 1.786389 -0.183974 12 1 0 -2.157933 2.115408 -0.914146 13 1 0 -4.055816 0.531645 -0.753457 14 1 0 0.099530 2.764620 0.268902 15 8 0 2.236764 -0.482613 -1.080613 16 8 0 1.595290 1.475594 0.476911 17 16 0 2.198795 -0.096178 0.329965 18 1 0 0.822493 -0.725878 2.193973 19 1 0 0.595227 1.927326 -1.263596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393409 0.000000 3 C 2.435819 1.408419 0.000000 4 C 2.808337 2.427388 1.404860 0.000000 5 C 2.416193 2.786153 2.428500 1.406382 0.000000 6 C 1.399982 2.418057 2.812033 2.434660 1.393662 7 H 4.012742 2.638458 2.154901 3.404009 4.552930 8 H 1.088793 2.155738 3.421338 3.897121 3.403462 9 H 2.150702 1.088803 2.164666 3.413709 3.874935 10 C 3.779121 2.487178 1.489688 2.538186 3.814377 11 C 4.311232 3.839592 2.568731 1.505780 2.478356 12 H 3.401961 3.875947 3.415477 2.164194 1.089814 13 H 2.161681 3.404803 3.900294 3.419980 2.156424 14 H 4.823447 4.516149 3.340150 2.176995 2.764981 15 O 5.290858 4.314494 3.215178 3.392085 4.576318 16 O 5.135229 4.311577 2.905232 2.474839 3.737974 17 S 5.162919 4.041938 2.768792 3.069608 4.450403 18 H 4.229891 2.972574 2.136213 3.078497 4.307067 19 H 4.778787 4.419990 3.238032 2.161077 2.829812 6 7 8 9 10 6 C 0.000000 7 H 4.799322 0.000000 8 H 2.161204 4.698403 0.000000 9 H 3.402863 2.412187 2.476580 0.000000 10 C 4.300517 1.107302 4.642432 2.676340 0.000000 11 C 3.778376 4.039020 5.399711 4.727269 3.045522 12 H 2.150888 5.509765 4.300931 4.964712 4.698016 13 H 1.088264 5.865304 2.490706 4.301468 5.388664 14 H 4.106604 4.924182 5.890853 5.443568 3.860268 15 O 5.402780 2.913634 6.212741 4.683554 2.665493 16 O 4.905381 3.614378 6.201521 4.965164 2.626333 17 S 5.330766 2.419752 6.128758 4.385483 1.822509 18 H 4.772547 1.773628 5.039204 3.049669 1.110104 19 H 4.130557 4.576029 5.840899 5.317331 3.725383 11 12 13 14 15 11 C 0.000000 12 H 2.650997 0.000000 13 H 4.634591 2.477114 0.000000 14 H 1.111194 2.630060 4.826831 0.000000 15 O 3.072482 5.107914 6.382188 4.115031 0.000000 16 O 1.427119 4.053527 5.860021 1.985486 2.583010 17 S 2.675000 5.041825 6.378724 3.548916 1.463046 18 H 3.488782 5.159095 5.836662 4.051192 3.575228 19 H 1.111998 2.781614 4.882660 1.815304 2.921632 16 17 18 19 16 O 0.000000 17 S 1.690052 0.000000 18 H 2.896894 2.401094 0.000000 19 H 2.057560 3.034046 4.364164 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 2.944661 -0.863027 0.139477 2 6 0 1.707739 -1.443239 -0.134324 3 6 0 0.552975 -0.648252 -0.269086 4 6 0 0.656294 0.744541 -0.117154 5 6 0 1.909482 1.320095 0.158829 6 6 0 3.047733 0.525687 0.283707 7 1 0 -0.771557 -2.345088 -0.169257 8 1 0 3.829698 -1.488683 0.243083 9 1 0 1.632877 -2.524114 -0.242007 10 6 0 -0.733074 -1.324621 -0.597374 11 6 0 -0.516726 1.685830 -0.190451 12 1 0 1.992535 2.399950 0.280106 13 1 0 4.012516 0.982438 0.495582 14 1 0 -0.343302 2.501977 -0.924330 15 8 0 -2.160348 -0.343267 1.428629 16 8 0 -1.729754 1.104251 -0.666895 17 16 0 -2.193843 -0.392194 -0.033215 18 1 0 -0.820737 -1.446020 -1.697333 19 1 0 -0.724233 2.124686 0.809991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1289366 0.7427916 0.6210779 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 343.3465393583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001816 0.000678 0.000056 Ang= 0.22 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) = -0.779868127856E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.000030055 0.000010764 -0.000017674 2 6 0.000032475 -0.000023707 0.000043089 3 6 -0.000097032 0.000124977 0.000056126 4 6 -0.000044144 0.000277161 -0.000266551 5 6 0.000042977 -0.000117761 -0.000053020 6 6 0.000007533 0.000031555 0.000063463 7 1 -0.000003218 -0.000006382 -0.000029873 8 1 -0.000004249 0.000006450 0.000003057 9 1 -0.000021561 0.000029956 0.000063432 10 6 0.000093344 -0.000177001 0.000140650 11 6 -0.000124737 -0.000127860 0.000178294 12 1 0.000000482 -0.000007502 0.000011763 13 1 0.000001552 -0.000012838 -0.000028712 14 1 0.000058057 0.000014795 -0.000071710 15 8 0.000009433 -0.000304775 -0.000274167 16 8 0.000120401 -0.000719751 0.000022446 17 16 -0.000025530 0.001067699 0.000256720 18 1 -0.000007827 -0.000146987 -0.000132652 19 1 -0.000007900 0.000081208 0.000035320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067699 RMS 0.000200925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595190 RMS 0.000093861 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= -2.20D-05 DEPred=-9.37D-06 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 1.2406D+00 2.0602D-01 Trust test= 2.35D+00 RLast= 6.87D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00410 0.01307 0.01618 0.01798 Eigenvalues --- 0.01998 0.02097 0.02119 0.02121 0.02135 Eigenvalues --- 0.02528 0.04387 0.05841 0.06516 0.06694 Eigenvalues --- 0.07080 0.10164 0.10968 0.12039 0.12294 Eigenvalues --- 0.14819 0.15999 0.16002 0.16004 0.16026 Eigenvalues --- 0.19550 0.21456 0.22001 0.22584 0.22785 Eigenvalues --- 0.24008 0.24654 0.32296 0.32347 0.32617 Eigenvalues --- 0.33065 0.33208 0.34276 0.34869 0.34937 Eigenvalues --- 0.34999 0.35047 0.37369 0.40716 0.41582 Eigenvalues --- 0.43650 0.45135 0.45837 0.46376 0.59078 Eigenvalues --- 0.91514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.68528366D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77090 -0.65368 -0.00204 -0.18518 0.07000 Iteration 1 RMS(Cart)= 0.01555555 RMS(Int)= 0.00013631 Iteration 2 RMS(Cart)= 0.00016586 RMS(Int)= 0.00002724 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00003 0.00057 -0.00030 0.00027 2.63343 R2 2.64558 -0.00001 0.00034 -0.00046 -0.00011 2.64548 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66153 0.00000 0.00024 -0.00028 -0.00005 2.66148 R5 2.05754 -0.00001 0.00003 -0.00006 -0.00003 2.05751 R6 2.65480 0.00009 0.00078 -0.00025 0.00052 2.65532 R7 2.81510 0.00019 0.00197 -0.00007 0.00186 2.81696 R8 2.65768 -0.00006 0.00000 -0.00046 -0.00046 2.65721 R9 2.84551 -0.00015 -0.00080 -0.00047 -0.00124 2.84428 R10 2.63364 -0.00001 0.00041 -0.00035 0.00006 2.63370 R11 2.05945 -0.00001 -0.00005 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00001 2.05654 R13 2.09250 0.00001 0.00060 0.00015 0.00075 2.09325 R14 3.44404 0.00013 -0.00036 -0.00004 -0.00043 3.44361 R15 2.09779 -0.00016 -0.00048 -0.00015 -0.00062 2.09717 R16 2.09985 -0.00003 -0.00053 0.00022 -0.00031 2.09954 R17 2.69686 0.00005 -0.00151 0.00031 -0.00117 2.69570 R18 2.10137 -0.00003 -0.00017 0.00012 -0.00005 2.10132 R19 2.76476 0.00035 0.00053 0.00038 0.00091 2.76567 R20 3.19374 -0.00060 -0.00087 -0.00098 -0.00183 3.19191 A1 2.09283 0.00000 0.00001 -0.00005 -0.00004 2.09279 A2 2.09554 0.00001 0.00006 -0.00004 0.00002 2.09556 A3 2.09481 0.00000 -0.00007 0.00009 0.00002 2.09483 A4 2.10783 -0.00002 0.00006 0.00019 0.00023 2.10806 A5 2.08729 0.00000 -0.00002 -0.00022 -0.00023 2.08706 A6 2.08806 0.00001 -0.00003 0.00003 0.00001 2.08807 A7 2.08169 0.00000 -0.00025 -0.00021 -0.00043 2.08126 A8 2.06307 -0.00003 -0.00075 -0.00136 -0.00204 2.06103 A9 2.13822 0.00003 0.00097 0.00160 0.00248 2.14069 A10 2.08574 -0.00001 0.00024 -0.00001 0.00023 2.08597 A11 2.16180 -0.00014 -0.00157 -0.00006 -0.00166 2.16014 A12 2.03519 0.00015 0.00149 0.00004 0.00156 2.03675 A13 2.10840 0.00002 -0.00006 0.00019 0.00011 2.10851 A14 2.08892 -0.00001 0.00000 -0.00005 -0.00004 2.08887 A15 2.08586 -0.00001 0.00007 -0.00014 -0.00007 2.08580 A16 2.08986 0.00001 0.00002 -0.00010 -0.00008 2.08978 A17 2.09631 -0.00001 -0.00011 0.00015 0.00003 2.09634 A18 2.09702 0.00000 0.00009 -0.00004 0.00005 2.09706 A19 1.94253 0.00005 -0.00137 -0.00105 -0.00237 1.94016 A20 1.97299 -0.00004 0.00396 0.00158 0.00539 1.97838 A21 1.91366 -0.00003 -0.00162 0.00051 -0.00110 1.91256 A22 1.90071 0.00003 -0.00110 -0.00074 -0.00178 1.89892 A23 1.85414 -0.00004 -0.00124 -0.00009 -0.00135 1.85280 A24 1.87484 0.00002 0.00114 -0.00027 0.00090 1.87574 A25 1.94948 0.00003 0.00091 0.00025 0.00115 1.95064 A26 2.00827 0.00005 -0.00003 -0.00131 -0.00133 2.00694 A27 1.92653 0.00004 -0.00059 0.00075 0.00016 1.92670 A28 1.78389 0.00001 -0.00030 0.00030 0.00001 1.78390 A29 1.91075 -0.00007 -0.00136 -0.00044 -0.00181 1.90894 A30 1.87819 -0.00007 0.00133 0.00041 0.00174 1.87993 A31 2.05903 0.00017 -0.00203 0.00031 -0.00173 2.05730 A32 1.88395 -0.00015 -0.00023 -0.00114 -0.00138 1.88257 A33 1.68791 -0.00003 0.00102 0.00138 0.00231 1.69022 A34 1.91638 0.00015 -0.00230 0.00091 -0.00139 1.91499 D1 0.00018 0.00000 0.00079 0.00003 0.00082 0.00100 D2 -3.13785 -0.00003 -0.00012 -0.00019 -0.00031 -3.13816 D3 3.13972 0.00000 -0.00007 0.00041 0.00034 3.14006 D4 0.00169 -0.00003 -0.00098 0.00019 -0.00079 0.00090 D5 0.00548 -0.00001 -0.00127 -0.00066 -0.00193 0.00355 D6 -3.13944 -0.00001 -0.00080 -0.00074 -0.00155 -3.14099 D7 -3.13406 -0.00001 -0.00041 -0.00103 -0.00144 -3.13550 D8 0.00421 -0.00002 0.00006 -0.00112 -0.00106 0.00314 D9 -0.00601 0.00002 0.00088 0.00145 0.00233 -0.00368 D10 3.11395 0.00000 -0.00024 0.00289 0.00265 3.11660 D11 3.13202 0.00005 0.00179 0.00167 0.00346 3.13548 D12 -0.03120 0.00003 0.00067 0.00312 0.00378 -0.02742 D13 0.00615 -0.00003 -0.00205 -0.00229 -0.00434 0.00181 D14 -3.10178 -0.00005 -0.00802 -0.00150 -0.00951 -3.11129 D15 -3.11284 0.00000 -0.00086 -0.00376 -0.00461 -3.11745 D16 0.06242 -0.00003 -0.00682 -0.00297 -0.00978 0.05264 D17 0.54913 0.00004 0.01846 0.00908 0.02756 0.57669 D18 2.69476 0.00009 0.01891 0.00848 0.02740 2.72216 D19 -1.49716 0.00006 0.02182 0.00952 0.03132 -1.46584 D20 -2.61484 0.00001 0.01728 0.01055 0.02785 -2.58699 D21 -0.46920 0.00006 0.01773 0.00995 0.02769 -0.44152 D22 1.62206 0.00004 0.02064 0.01099 0.03161 1.65367 D23 -0.00056 0.00002 0.00159 0.00170 0.00329 0.00273 D24 -3.13852 0.00000 -0.00017 0.00121 0.00103 -3.13749 D25 3.10977 0.00004 0.00707 0.00096 0.00804 3.11781 D26 -0.02820 0.00002 0.00531 0.00047 0.00578 -0.02241 D27 -2.21316 0.00003 -0.01043 -0.00486 -0.01528 -2.22844 D28 -0.18970 0.00010 -0.01018 -0.00517 -0.01533 -0.20503 D29 1.93983 0.00008 -0.00890 -0.00499 -0.01388 1.92596 D30 0.96120 0.00001 -0.01622 -0.00409 -0.02029 0.94091 D31 2.98466 0.00008 -0.01597 -0.00440 -0.02035 2.96431 D32 -1.16899 0.00005 -0.01469 -0.00422 -0.01889 -1.18788 D33 -0.00530 0.00000 0.00008 -0.00021 -0.00013 -0.00544 D34 3.13961 0.00000 -0.00039 -0.00013 -0.00051 3.13910 D35 3.13267 0.00002 0.00184 0.00028 0.00212 3.13479 D36 -0.00560 0.00002 0.00138 0.00037 0.00174 -0.00386 D37 -1.12721 -0.00016 -0.01042 -0.00976 -0.02018 -1.14739 D38 0.85140 -0.00006 -0.01257 -0.00852 -0.02112 0.83028 D39 1.04146 -0.00010 -0.01022 -0.01057 -0.02079 1.02067 D40 3.02008 0.00000 -0.01237 -0.00933 -0.02173 2.99834 D41 3.04257 -0.00011 -0.01162 -0.01119 -0.02279 3.01977 D42 -1.26200 -0.00001 -0.01377 -0.00995 -0.02374 -1.28574 D43 0.80139 0.00005 0.01353 0.00570 0.01926 0.82065 D44 2.91762 0.00012 0.01443 0.00552 0.01997 2.93758 D45 -1.35401 0.00001 0.01329 0.00531 0.01862 -1.33539 D46 -1.06594 -0.00002 -0.00184 0.00059 -0.00120 -1.06713 D47 0.88605 -0.00016 -0.00228 0.00018 -0.00208 0.88397 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.065737 0.001800 NO RMS Displacement 0.015550 0.001200 NO Predicted change in Energy=-1.029677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880545 -1.025914 0.174034 2 6 0 -1.619029 -1.394179 0.637654 3 6 0 -0.531366 -0.503533 0.552135 4 6 0 -0.727984 0.767945 -0.012743 5 6 0 -2.004351 1.128791 -0.479540 6 6 0 -3.075717 0.242377 -0.385554 7 1 0 0.921897 -2.038885 0.966942 8 1 0 -3.712923 -1.724227 0.244592 9 1 0 -1.472515 -2.383098 1.068965 10 6 0 0.783696 -0.947433 1.095891 11 6 0 0.368563 1.783822 -0.188766 12 1 0 -2.159020 2.112789 -0.921627 13 1 0 -4.059609 0.533627 -0.748137 14 1 0 0.092703 2.767558 0.247755 15 8 0 2.265814 -0.461376 -1.064166 16 8 0 1.584885 1.481825 0.492604 17 16 0 2.203276 -0.083353 0.348315 18 1 0 0.816926 -0.758954 2.189037 19 1 0 0.607843 1.912759 -1.267003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393552 0.000000 3 C 2.436080 1.408394 0.000000 4 C 2.808262 2.427294 1.405134 0.000000 5 C 2.416118 2.786032 2.428687 1.406138 0.000000 6 C 1.399926 2.418101 2.812359 2.434556 1.393696 7 H 4.014148 2.642041 2.154378 3.400027 4.548561 8 H 1.088794 2.155881 3.421546 3.897051 3.403424 9 H 2.150674 1.088786 2.164633 3.413721 3.874800 10 C 3.779239 2.486493 1.490673 2.541017 3.816529 11 C 4.310794 3.838383 2.567256 1.505126 2.478777 12 H 3.401842 3.875794 3.415608 2.163919 1.089779 13 H 2.161656 3.404891 3.900629 3.419859 2.156490 14 H 4.820380 4.516868 3.343971 2.177117 2.759013 15 O 5.323237 4.342616 3.230855 3.402873 4.593988 16 O 5.131307 4.307842 2.902363 2.472724 3.735280 17 S 5.173397 4.051172 2.774232 3.073655 4.456317 18 H 4.219337 2.957055 2.136020 3.092895 4.317926 19 H 4.783434 4.418429 3.231955 2.160602 2.838708 6 7 8 9 10 6 C 0.000000 7 H 4.797324 0.000000 8 H 2.161168 4.701314 0.000000 9 H 3.402793 2.421177 2.476515 0.000000 10 C 4.301790 1.107698 4.641950 2.674387 0.000000 11 C 3.778603 4.031740 5.399327 4.725958 3.046709 12 H 2.150849 5.504103 4.300858 4.964549 4.700524 13 H 1.088272 5.862995 2.490704 4.301418 5.389952 14 H 4.100793 4.930181 5.887183 5.445507 3.872720 15 O 5.430261 2.901732 6.249234 4.713636 2.664352 16 O 4.901898 3.613855 6.197342 4.961604 2.628146 17 S 5.339704 2.418416 6.140410 4.395407 1.822282 18 H 4.773244 1.772783 5.023161 3.022242 1.109773 19 H 4.139534 4.550235 5.846504 5.314040 3.714148 11 12 13 14 15 11 C 0.000000 12 H 2.652165 0.000000 13 H 4.635147 2.477113 0.000000 14 H 1.111029 2.620388 4.819122 0.000000 15 O 3.067051 5.121113 6.410997 4.107258 0.000000 16 O 1.426502 4.051543 5.856521 1.984860 2.581323 17 S 2.672260 5.046328 6.388004 3.548567 1.463528 18 H 3.510084 5.174882 5.837667 4.090154 3.573676 19 H 1.111969 2.795501 4.894521 1.813985 2.902849 16 17 18 19 16 O 0.000000 17 S 1.689085 0.000000 18 H 2.913543 2.401387 0.000000 19 H 2.058285 3.023099 4.373326 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 2.951212 -0.860959 0.134186 2 6 0 1.713238 -1.443343 -0.130834 3 6 0 0.556010 -0.650621 -0.257287 4 6 0 0.658798 0.742846 -0.108678 5 6 0 1.912290 1.320224 0.160795 6 6 0 3.052682 0.527777 0.278782 7 1 0 -0.771320 -2.341772 -0.117471 8 1 0 3.838115 -1.485048 0.231074 9 1 0 1.639905 -2.524248 -0.239101 10 6 0 -0.731087 -1.333000 -0.573273 11 6 0 -0.515442 1.681261 -0.185765 12 1 0 1.994474 2.400301 0.280368 13 1 0 4.017895 0.986125 0.485223 14 1 0 -0.337659 2.504954 -0.909857 15 8 0 -2.187106 -0.328047 1.418923 16 8 0 -1.720323 1.099503 -0.680468 17 16 0 -2.197662 -0.390163 -0.043248 18 1 0 -0.811614 -1.485995 -1.669496 19 1 0 -0.733987 2.111522 0.816027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1380949 0.7401351 0.6188187 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 343.2614789130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002172 0.001050 0.000205 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779992828903E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 0.000061639 -0.000002247 -0.000058682 2 6 -0.000044139 -0.000002157 0.000035212 3 6 0.000315690 0.000124888 0.000012279 4 6 -0.000018249 -0.000224709 0.000306429 5 6 -0.000053403 -0.000012974 0.000043428 6 6 0.000003719 -0.000053138 -0.000000333 7 1 -0.000041841 0.000032684 -0.000087865 8 1 0.000004561 0.000008487 0.000017949 9 1 -0.000013947 0.000000647 0.000019954 10 6 -0.000416039 -0.000235328 -0.000014583 11 6 -0.000201930 0.000255709 -0.000399634 12 1 0.000004936 0.000007677 -0.000034847 13 1 0.000007126 -0.000007405 -0.000022621 14 1 -0.000009939 0.000076844 0.000048070 15 8 0.000002657 -0.000243509 -0.000059680 16 8 0.000350746 -0.000455645 0.000254304 17 16 -0.000062612 0.000672649 0.000038482 18 1 0.000062686 -0.000009085 -0.000020612 19 1 0.000048341 0.000066613 -0.000077251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672649 RMS 0.000174107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358749 RMS 0.000083895 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.25D-05 DEPred=-1.03D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.2406D+00 3.1925D-01 Trust test= 1.21D+00 RLast= 1.06D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00341 0.01335 0.01614 0.01793 Eigenvalues --- 0.01991 0.02089 0.02118 0.02121 0.02138 Eigenvalues --- 0.02590 0.04418 0.05818 0.06319 0.06769 Eigenvalues --- 0.07135 0.10241 0.10998 0.12016 0.12293 Eigenvalues --- 0.14537 0.15999 0.16002 0.16004 0.16028 Eigenvalues --- 0.19536 0.21741 0.22001 0.22607 0.22859 Eigenvalues --- 0.24324 0.24650 0.32175 0.32378 0.32708 Eigenvalues --- 0.32976 0.33208 0.34355 0.34875 0.34934 Eigenvalues --- 0.34999 0.35043 0.37847 0.41495 0.41766 Eigenvalues --- 0.44623 0.45820 0.45859 0.46398 0.62742 Eigenvalues --- 0.91283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.37796238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57093 -0.79952 0.23521 -0.00523 -0.00139 Iteration 1 RMS(Cart)= 0.01025413 RMS(Int)= 0.00006394 Iteration 2 RMS(Cart)= 0.00007615 RMS(Int)= 0.00001866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 -0.00007 -0.00006 0.00027 0.00021 2.63365 R2 2.64548 -0.00006 -0.00019 0.00025 0.00007 2.64554 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66148 0.00002 -0.00019 0.00059 0.00040 2.66188 R5 2.05751 0.00001 -0.00005 0.00012 0.00007 2.05758 R6 2.65532 -0.00007 0.00006 0.00010 0.00014 2.65546 R7 2.81696 -0.00034 0.00051 -0.00026 0.00024 2.81720 R8 2.65721 0.00005 -0.00029 0.00044 0.00014 2.65735 R9 2.84428 0.00021 -0.00049 0.00051 0.00002 2.84430 R10 2.63370 0.00000 -0.00012 0.00037 0.00025 2.63395 R11 2.05938 0.00002 -0.00003 0.00013 0.00010 2.05948 R12 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.09325 -0.00003 0.00031 0.00013 0.00044 2.09368 R14 3.44361 0.00012 -0.00025 0.00038 0.00012 3.44374 R15 2.09717 -0.00002 -0.00020 0.00002 -0.00018 2.09699 R16 2.09954 0.00009 -0.00006 0.00006 0.00000 2.09954 R17 2.69570 0.00036 -0.00032 0.00044 0.00012 2.69582 R18 2.10132 0.00009 -0.00003 0.00013 0.00010 2.10142 R19 2.76567 0.00012 0.00038 0.00017 0.00055 2.76622 R20 3.19191 -0.00027 -0.00061 -0.00045 -0.00105 3.19086 A1 2.09279 0.00000 -0.00001 -0.00006 -0.00007 2.09272 A2 2.09556 -0.00001 -0.00003 0.00001 -0.00002 2.09554 A3 2.09483 0.00000 0.00004 0.00005 0.00009 2.09492 A4 2.10806 0.00001 0.00012 0.00016 0.00027 2.10832 A5 2.08706 -0.00002 -0.00012 -0.00017 -0.00029 2.08677 A6 2.08807 0.00000 0.00000 0.00001 0.00002 2.08809 A7 2.08126 0.00002 -0.00019 -0.00012 -0.00030 2.08096 A8 2.06103 -0.00013 -0.00102 -0.00082 -0.00178 2.05925 A9 2.14069 0.00011 0.00121 0.00095 0.00209 2.14279 A10 2.08597 -0.00005 0.00008 -0.00003 0.00005 2.08602 A11 2.16014 0.00008 -0.00056 0.00013 -0.00049 2.15965 A12 2.03675 -0.00003 0.00052 -0.00011 0.00045 2.03720 A13 2.10851 0.00002 0.00006 0.00014 0.00019 2.10871 A14 2.08887 -0.00001 0.00000 -0.00009 -0.00008 2.08879 A15 2.08580 -0.00001 -0.00006 -0.00006 -0.00011 2.08569 A16 2.08978 0.00000 -0.00006 -0.00008 -0.00014 2.08964 A17 2.09634 0.00000 0.00007 0.00005 0.00012 2.09646 A18 2.09706 0.00000 -0.00001 0.00003 0.00002 2.09708 A19 1.94016 0.00000 -0.00108 -0.00079 -0.00185 1.93831 A20 1.97838 -0.00006 0.00226 0.00087 0.00306 1.98144 A21 1.91256 0.00004 -0.00029 0.00044 0.00016 1.91272 A22 1.89892 0.00004 -0.00080 -0.00046 -0.00123 1.89769 A23 1.85280 0.00002 -0.00045 0.00028 -0.00017 1.85262 A24 1.87574 -0.00004 0.00023 -0.00036 -0.00012 1.87562 A25 1.95064 0.00005 0.00044 0.00026 0.00072 1.95136 A26 2.00694 -0.00022 -0.00075 -0.00132 -0.00212 2.00482 A27 1.92670 0.00011 0.00019 0.00072 0.00092 1.92762 A28 1.78390 0.00007 0.00009 -0.00036 -0.00026 1.78364 A29 1.90894 -0.00004 -0.00063 0.00003 -0.00061 1.90834 A30 1.87993 0.00003 0.00063 0.00063 0.00128 1.88121 A31 2.05730 0.00001 -0.00066 -0.00042 -0.00112 2.05618 A32 1.88257 -0.00018 -0.00066 -0.00098 -0.00165 1.88092 A33 1.69022 0.00009 0.00125 0.00126 0.00244 1.69266 A34 1.91499 0.00013 -0.00056 0.00057 0.00002 1.91501 D1 0.00100 -0.00002 0.00033 -0.00078 -0.00045 0.00055 D2 -3.13816 -0.00001 -0.00012 -0.00008 -0.00021 -3.13837 D3 3.14006 -0.00001 0.00026 -0.00067 -0.00041 3.13965 D4 0.00090 0.00000 -0.00019 0.00003 -0.00016 0.00073 D5 0.00355 -0.00001 -0.00073 -0.00045 -0.00118 0.00237 D6 -3.14099 -0.00001 -0.00057 -0.00038 -0.00095 3.14124 D7 -3.13550 -0.00002 -0.00067 -0.00057 -0.00123 -3.13673 D8 0.00314 -0.00002 -0.00051 -0.00049 -0.00100 0.00214 D9 -0.00368 0.00003 0.00094 0.00126 0.00220 -0.00149 D10 3.11660 0.00003 0.00135 0.00146 0.00280 3.11940 D11 3.13548 0.00002 0.00139 0.00056 0.00195 3.13743 D12 -0.02742 0.00002 0.00180 0.00076 0.00256 -0.02487 D13 0.00181 -0.00001 -0.00180 -0.00050 -0.00229 -0.00048 D14 -3.11129 0.00004 -0.00321 0.00022 -0.00298 -3.11427 D15 -3.11745 -0.00001 -0.00219 -0.00068 -0.00288 -3.12032 D16 0.05264 0.00004 -0.00361 0.00004 -0.00356 0.04907 D17 0.57669 0.00003 0.01165 0.00659 0.01825 0.59494 D18 2.72216 0.00004 0.01144 0.00603 0.01748 2.73964 D19 -1.46584 -0.00002 0.01302 0.00645 0.01947 -1.44637 D20 -2.58699 0.00003 0.01205 0.00678 0.01885 -2.56814 D21 -0.44152 0.00004 0.01184 0.00622 0.01808 -0.42344 D22 1.65367 -0.00002 0.01343 0.00664 0.02006 1.67374 D23 0.00273 -0.00002 0.00142 -0.00073 0.00069 0.00341 D24 -3.13749 0.00003 0.00046 0.00066 0.00112 -3.13637 D25 3.11781 -0.00006 0.00272 -0.00140 0.00131 3.11912 D26 -0.02241 -0.00002 0.00176 -0.00001 0.00175 -0.02067 D27 -2.22844 0.00003 -0.00700 -0.00495 -0.01195 -2.24038 D28 -0.20503 0.00000 -0.00707 -0.00612 -0.01319 -0.21822 D29 1.92596 -0.00004 -0.00663 -0.00568 -0.01232 1.91364 D30 0.94091 0.00008 -0.00838 -0.00424 -0.01261 0.92830 D31 2.96431 0.00005 -0.00845 -0.00541 -0.01385 2.95046 D32 -1.18788 0.00001 -0.00801 -0.00497 -0.01298 -1.20087 D33 -0.00544 0.00002 -0.00014 0.00121 0.00107 -0.00437 D34 3.13910 0.00003 -0.00030 0.00114 0.00084 3.13994 D35 3.13479 -0.00002 0.00082 -0.00018 0.00063 3.13542 D36 -0.00386 -0.00002 0.00066 -0.00025 0.00040 -0.00345 D37 -1.14739 -0.00013 -0.00920 -0.00661 -0.01580 -1.16319 D38 0.83028 0.00001 -0.00949 -0.00574 -0.01524 0.81504 D39 1.02067 -0.00014 -0.00961 -0.00736 -0.01697 1.00370 D40 2.99834 0.00000 -0.00990 -0.00650 -0.01641 2.98193 D41 3.01977 -0.00011 -0.01042 -0.00745 -0.01785 3.00192 D42 -1.28574 0.00002 -0.01071 -0.00659 -0.01729 -1.30303 D43 0.82065 -0.00001 0.00810 0.00543 0.01352 0.83417 D44 2.93758 -0.00002 0.00830 0.00480 0.01309 2.95067 D45 -1.33539 -0.00002 0.00788 0.00491 0.01279 -1.32259 D46 -1.06713 -0.00003 -0.00003 -0.00010 -0.00009 -1.06723 D47 0.88397 -0.00015 -0.00037 -0.00047 -0.00083 0.88314 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.044893 0.001800 NO RMS Displacement 0.010253 0.001200 NO Predicted change in Energy=-3.061977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883013 -1.023722 0.179483 2 6 0 -1.620735 -1.392219 0.641183 3 6 0 -0.531773 -0.503345 0.550467 4 6 0 -0.728822 0.767716 -0.015386 5 6 0 -2.005888 1.128751 -0.480346 6 6 0 -3.077978 0.243373 -0.382969 7 1 0 0.924126 -2.040552 0.943186 8 1 0 -3.716017 -1.720927 0.253843 9 1 0 -1.474668 -2.380198 1.074883 10 6 0 0.783798 -0.951387 1.089927 11 6 0 0.368192 1.782776 -0.193298 12 1 0 -2.160517 2.112054 -0.924116 13 1 0 -4.062133 0.534635 -0.744910 14 1 0 0.089205 2.770696 0.231635 15 8 0 2.285152 -0.449661 -1.051591 16 8 0 1.578149 1.486530 0.501924 17 16 0 2.205562 -0.074775 0.361171 18 1 0 0.813885 -0.781260 2.186075 19 1 0 0.616021 1.902055 -1.270770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393665 0.000000 3 C 2.436545 1.408604 0.000000 4 C 2.808517 2.427326 1.405210 0.000000 5 C 2.416167 2.785940 2.428853 1.406211 0.000000 6 C 1.399962 2.418182 2.812836 2.434869 1.393827 7 H 4.013913 2.643456 2.153341 3.396685 4.544877 8 H 1.088816 2.155989 3.421973 3.897328 3.403563 9 H 2.150630 1.088823 2.164865 3.413845 3.874746 10 C 3.778842 2.485454 1.490800 2.542647 3.817732 11 C 4.311117 3.838330 2.566996 1.505137 2.479193 12 H 3.401915 3.875753 3.415774 2.163974 1.089829 13 H 2.161782 3.405061 3.901134 3.420160 2.156644 14 H 4.820208 4.519014 3.347627 2.177640 2.755415 15 O 5.343690 4.360030 3.241071 3.411711 4.607682 16 O 5.129065 4.305746 2.900643 2.471117 3.733388 17 S 5.179490 4.056429 2.777141 3.076069 4.460150 18 H 4.213343 2.947429 2.136176 3.102532 4.325397 19 H 4.786089 4.417113 3.228046 2.161322 2.845553 6 7 8 9 10 6 C 0.000000 7 H 4.794980 0.000000 8 H 2.161272 4.701945 0.000000 9 H 3.402802 2.426297 2.476367 0.000000 10 C 4.302347 1.107928 4.641074 2.672526 0.000000 11 C 3.779130 4.027219 5.399688 4.725967 3.048777 12 H 2.150941 5.499634 4.301037 4.964547 4.702131 13 H 1.088300 5.860378 2.490956 4.301497 5.390541 14 H 4.098310 4.934724 5.886840 5.448713 3.882399 15 O 5.448901 2.891792 6.271707 4.731291 2.663061 16 O 4.899796 3.614244 6.194959 4.959794 2.630623 17 S 5.345162 2.417664 6.147068 4.400961 1.822347 18 H 4.774564 1.772779 5.013632 3.004800 1.109680 19 H 4.145485 4.532183 5.849530 5.311380 3.707178 11 12 13 14 15 11 C 0.000000 12 H 2.652713 0.000000 13 H 4.635721 2.477198 0.000000 14 H 1.111030 2.613583 4.815310 0.000000 15 O 3.065156 5.132506 6.430468 4.103603 0.000000 16 O 1.426567 4.050000 5.854356 1.984715 2.581104 17 S 2.670929 5.049439 6.393653 3.548584 1.463820 18 H 3.526235 5.185713 5.839333 4.118420 3.571703 19 H 1.112022 2.805963 4.902192 1.813641 2.892164 16 17 18 19 16 O 0.000000 17 S 1.688529 0.000000 18 H 2.926317 2.401283 0.000000 19 H 2.059320 3.016244 4.380537 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 2.955026 -0.860231 0.131382 2 6 0 1.716341 -1.443439 -0.129065 3 6 0 0.557655 -0.651701 -0.250562 4 6 0 0.660497 0.742079 -0.104216 5 6 0 1.914649 1.320277 0.160774 6 6 0 3.056035 0.528594 0.275794 7 1 0 -0.770617 -2.338337 -0.083748 8 1 0 3.842713 -1.483776 0.224776 9 1 0 1.643651 -2.524421 -0.237365 10 6 0 -0.729503 -1.338015 -0.558269 11 6 0 -0.514564 1.679577 -0.180145 12 1 0 1.996567 2.400507 0.279603 13 1 0 4.021510 0.987659 0.479542 14 1 0 -0.334801 2.509413 -0.896696 15 8 0 -2.204917 -0.321293 1.411837 16 8 0 -1.714283 1.097900 -0.687512 17 16 0 -2.199738 -0.388568 -0.050427 18 1 0 -0.806486 -1.511664 -1.651571 19 1 0 -0.739940 2.101999 0.823528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1432761 0.7385028 0.6172869 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 343.1904444451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001011 0.000682 0.000157 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780044324027E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 0.000181560 0.000036734 -0.000025438 2 6 -0.000111725 0.000087203 -0.000056182 3 6 0.000198842 0.000127333 -0.000023043 4 6 -0.000047914 -0.000293611 0.000332655 5 6 -0.000066889 -0.000101136 0.000035283 6 6 0.000131575 -0.000017058 0.000023190 7 1 -0.000020421 0.000030161 -0.000076355 8 1 0.000020655 0.000021442 0.000011796 9 1 -0.000003123 0.000019676 -0.000000413 10 6 -0.000410455 -0.000178889 -0.000024898 11 6 -0.000200704 0.000242764 -0.000398505 12 1 0.000008630 -0.000011300 -0.000002780 13 1 0.000029459 -0.000010309 -0.000002175 14 1 -0.000041867 0.000052018 0.000054065 15 8 -0.000012922 -0.000143633 0.000045199 16 8 0.000299107 -0.000326181 0.000195417 17 16 -0.000031553 0.000428984 -0.000050293 18 1 0.000048596 0.000024915 -0.000002485 19 1 0.000029150 0.000010886 -0.000035039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428984 RMS 0.000149480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333213 RMS 0.000078633 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= -5.15D-06 DEPred=-3.06D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 1.2406D+00 2.2006D-01 Trust test= 1.68D+00 RLast= 7.34D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00284 0.01423 0.01613 0.01763 Eigenvalues --- 0.01974 0.02078 0.02118 0.02121 0.02138 Eigenvalues --- 0.02531 0.04388 0.05483 0.05980 0.06765 Eigenvalues --- 0.07152 0.10282 0.10952 0.11873 0.12157 Eigenvalues --- 0.14050 0.15993 0.16001 0.16004 0.16022 Eigenvalues --- 0.19540 0.21623 0.22001 0.22588 0.22908 Eigenvalues --- 0.24418 0.24723 0.31780 0.32341 0.32844 Eigenvalues --- 0.32847 0.33223 0.34362 0.34871 0.34931 Eigenvalues --- 0.35000 0.35033 0.37787 0.40068 0.41542 Eigenvalues --- 0.43620 0.44996 0.45854 0.46533 0.66440 Eigenvalues --- 0.91622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.13807125D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14288 -0.82827 -0.94052 0.60266 0.02325 Iteration 1 RMS(Cart)= 0.00982041 RMS(Int)= 0.00005928 Iteration 2 RMS(Cart)= 0.00007248 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00023 -0.00025 -0.00018 -0.00042 2.63323 R2 2.64554 -0.00014 -0.00027 0.00005 -0.00022 2.64532 R3 2.05756 -0.00003 -0.00005 0.00000 -0.00005 2.05752 R4 2.66188 -0.00010 0.00003 0.00028 0.00030 2.66218 R5 2.05758 -0.00002 -0.00001 0.00002 0.00002 2.05759 R6 2.65546 -0.00020 -0.00037 -0.00013 -0.00050 2.65496 R7 2.81720 -0.00033 -0.00061 0.00008 -0.00053 2.81668 R8 2.65735 -0.00008 -0.00005 0.00001 -0.00004 2.65731 R9 2.84430 0.00012 0.00017 -0.00009 0.00008 2.84437 R10 2.63395 -0.00018 -0.00012 -0.00023 -0.00035 2.63360 R11 2.05948 -0.00001 0.00011 -0.00007 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00006 -0.00006 2.05653 R13 2.09368 -0.00002 0.00037 0.00004 0.00041 2.09409 R14 3.44374 0.00009 0.00012 0.00064 0.00077 3.44450 R15 2.09699 0.00000 0.00000 -0.00011 -0.00011 2.09689 R16 2.09954 0.00008 0.00025 -0.00008 0.00017 2.09971 R17 2.69582 0.00030 0.00067 0.00027 0.00093 2.69675 R18 2.10142 0.00004 0.00012 -0.00018 -0.00006 2.10136 R19 2.76622 -0.00001 0.00054 -0.00014 0.00040 2.76662 R20 3.19086 -0.00018 -0.00083 -0.00077 -0.00160 3.18925 A1 2.09272 0.00001 -0.00006 0.00001 -0.00004 2.09268 A2 2.09554 -0.00001 -0.00011 0.00007 -0.00004 2.09550 A3 2.09492 0.00000 0.00017 -0.00008 0.00008 2.09500 A4 2.10832 0.00001 0.00033 0.00000 0.00033 2.10865 A5 2.08677 0.00000 -0.00036 0.00009 -0.00027 2.08650 A6 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A7 2.08096 0.00000 -0.00031 -0.00013 -0.00044 2.08052 A8 2.05925 -0.00010 -0.00219 0.00016 -0.00202 2.05723 A9 2.14279 0.00009 0.00252 -0.00004 0.00248 2.14526 A10 2.08602 -0.00002 0.00000 0.00011 0.00012 2.08614 A11 2.15965 0.00012 -0.00007 0.00032 0.00024 2.15989 A12 2.03720 -0.00010 0.00000 -0.00042 -0.00039 2.03681 A13 2.10871 0.00000 0.00024 -0.00002 0.00021 2.10891 A14 2.08879 -0.00001 -0.00005 -0.00010 -0.00014 2.08864 A15 2.08569 0.00000 -0.00019 0.00012 -0.00006 2.08562 A16 2.08964 0.00000 -0.00021 0.00004 -0.00017 2.08947 A17 2.09646 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09708 0.00000 -0.00005 0.00005 0.00001 2.09709 A19 1.93831 0.00001 -0.00204 0.00017 -0.00186 1.93644 A20 1.98144 -0.00005 0.00271 -0.00021 0.00249 1.98394 A21 1.91272 0.00003 0.00080 0.00006 0.00088 1.91359 A22 1.89769 0.00002 -0.00126 -0.00028 -0.00152 1.89617 A23 1.85262 0.00003 0.00027 0.00025 0.00051 1.85314 A24 1.87562 -0.00003 -0.00061 0.00003 -0.00059 1.87503 A25 1.95136 0.00002 0.00069 -0.00034 0.00036 1.95172 A26 2.00482 -0.00020 -0.00297 0.00016 -0.00285 2.00198 A27 1.92762 0.00006 0.00138 -0.00013 0.00125 1.92888 A28 1.78364 0.00008 -0.00007 0.00004 -0.00003 1.78361 A29 1.90834 0.00000 -0.00021 0.00035 0.00014 1.90848 A30 1.88121 0.00004 0.00114 -0.00004 0.00111 1.88232 A31 2.05618 -0.00002 -0.00098 0.00072 -0.00027 2.05591 A32 1.88092 -0.00014 -0.00204 -0.00062 -0.00266 1.87826 A33 1.69266 0.00006 0.00289 0.00037 0.00323 1.69588 A34 1.91501 0.00009 0.00063 0.00051 0.00116 1.91617 D1 0.00055 -0.00001 -0.00068 0.00002 -0.00065 -0.00010 D2 -3.13837 0.00000 -0.00023 -0.00014 -0.00037 -3.13874 D3 3.13965 0.00000 -0.00020 -0.00010 -0.00030 3.13935 D4 0.00073 0.00001 0.00025 -0.00027 -0.00002 0.00071 D5 0.00237 0.00000 -0.00099 0.00012 -0.00087 0.00150 D6 3.14124 0.00000 -0.00080 -0.00008 -0.00088 3.14036 D7 -3.13673 -0.00001 -0.00147 0.00025 -0.00122 -3.13795 D8 0.00214 -0.00001 -0.00127 0.00004 -0.00123 0.00091 D9 -0.00149 0.00001 0.00229 -0.00023 0.00206 0.00057 D10 3.11940 0.00002 0.00376 -0.00034 0.00341 3.12281 D11 3.13743 0.00000 0.00184 -0.00006 0.00178 3.13921 D12 -0.02487 0.00001 0.00331 -0.00018 0.00313 -0.02174 D13 -0.00048 0.00000 -0.00222 0.00029 -0.00194 -0.00241 D14 -3.11427 0.00005 -0.00041 -0.00005 -0.00046 -3.11473 D15 -3.12032 -0.00001 -0.00370 0.00040 -0.00330 -3.12363 D16 0.04907 0.00004 -0.00188 0.00007 -0.00183 0.04725 D17 0.59494 0.00003 0.01763 0.00005 0.01768 0.61263 D18 2.73964 0.00002 0.01642 -0.00034 0.01609 2.75573 D19 -1.44637 -0.00003 0.01801 -0.00039 0.01763 -1.42874 D20 -2.56814 0.00003 0.01912 -0.00007 0.01905 -2.54909 D21 -0.42344 0.00002 0.01790 -0.00046 0.01745 -0.40599 D22 1.67374 -0.00003 0.01949 -0.00051 0.01899 1.69273 D23 0.00341 -0.00001 0.00059 -0.00014 0.00044 0.00386 D24 -3.13637 0.00002 0.00134 -0.00044 0.00090 -3.13547 D25 3.11912 -0.00005 -0.00109 0.00018 -0.00092 3.11820 D26 -0.02067 -0.00003 -0.00034 -0.00011 -0.00046 -0.02113 D27 -2.24038 0.00001 -0.01321 0.00148 -0.01173 -2.25211 D28 -0.21822 -0.00001 -0.01481 0.00140 -0.01341 -0.23163 D29 1.91364 -0.00005 -0.01439 0.00135 -0.01305 1.90059 D30 0.92830 0.00006 -0.01145 0.00114 -0.01030 0.91800 D31 2.95046 0.00004 -0.01304 0.00106 -0.01198 2.93848 D32 -1.20087 0.00000 -0.01262 0.00101 -0.01162 -1.21248 D33 -0.00437 0.00001 0.00104 -0.00006 0.00097 -0.00339 D34 3.13994 0.00002 0.00085 0.00014 0.00099 3.14093 D35 3.13542 -0.00002 0.00029 0.00023 0.00052 3.13594 D36 -0.00345 -0.00001 0.00010 0.00044 0.00053 -0.00292 D37 -1.16319 -0.00008 -0.01741 -0.00065 -0.01806 -1.18125 D38 0.81504 0.00001 -0.01611 -0.00012 -0.01623 0.79881 D39 1.00370 -0.00009 -0.01909 -0.00078 -0.01987 0.98383 D40 2.98193 -0.00001 -0.01780 -0.00025 -0.01804 2.96389 D41 3.00192 -0.00007 -0.01973 -0.00062 -0.02033 2.98159 D42 -1.30303 0.00002 -0.01843 -0.00008 -0.01851 -1.32153 D43 0.83417 -0.00003 0.01377 -0.00196 0.01179 0.84596 D44 2.95067 -0.00005 0.01298 -0.00227 0.01070 2.96137 D45 -1.32259 0.00000 0.01315 -0.00187 0.01127 -1.31132 D46 -1.06723 0.00000 0.00046 0.00129 0.00176 -1.06547 D47 0.88314 -0.00011 -0.00035 0.00091 0.00057 0.88370 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044761 0.001800 NO RMS Displacement 0.009821 0.001200 NO Predicted change in Energy=-2.069630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884708 -1.021680 0.184101 2 6 0 -1.622112 -1.390080 0.644337 3 6 0 -0.532152 -0.502589 0.549657 4 6 0 -0.729804 0.767914 -0.016584 5 6 0 -2.007396 1.128967 -0.480010 6 6 0 -3.079704 0.244403 -0.380323 7 1 0 0.925716 -2.041627 0.919499 8 1 0 -3.718066 -1.718099 0.261436 9 1 0 -1.476329 -2.377287 1.079907 10 6 0 0.783390 -0.955136 1.084638 11 6 0 0.367238 1.782298 -0.198472 12 1 0 -2.162064 2.111784 -0.924894 13 1 0 -4.063965 0.535521 -0.741989 14 1 0 0.085560 2.774141 0.215642 15 8 0 2.304031 -0.441463 -1.037827 16 8 0 1.571900 1.491344 0.509077 17 16 0 2.207277 -0.066322 0.374017 18 1 0 0.811398 -0.803169 2.183450 19 1 0 0.622337 1.891621 -1.275273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393443 0.000000 3 C 2.436720 1.408765 0.000000 4 C 2.808296 2.426925 1.404945 0.000000 5 C 2.415781 2.785355 2.428690 1.406188 0.000000 6 C 1.399843 2.417857 2.812984 2.434830 1.393641 7 H 4.012534 2.644174 2.151929 3.392715 4.540313 8 H 1.088792 2.155744 3.422073 3.897084 3.403222 9 H 2.150273 1.088831 2.164978 3.413485 3.874171 10 C 3.777609 2.483844 1.490522 2.543884 3.818390 11 C 4.310893 3.838206 2.566964 1.505178 2.478910 12 H 3.401570 3.875189 3.415532 2.163882 1.089850 13 H 2.161751 3.404774 3.901247 3.420066 2.156453 14 H 4.819931 4.521134 3.351132 2.178002 2.751544 15 O 5.362160 4.375403 3.250812 3.421942 4.622317 16 O 5.126621 4.303790 2.899043 2.469314 3.731082 17 S 5.184311 4.060742 2.779505 3.078143 4.463356 18 H 4.207891 2.938589 2.136529 3.111873 4.332756 19 H 4.787113 4.414976 3.224198 2.162245 2.851242 6 7 8 9 10 6 C 0.000000 7 H 4.791540 0.000000 8 H 2.161197 4.701322 0.000000 9 H 3.402402 2.430683 2.475845 0.000000 10 C 4.302150 1.108147 4.639276 2.669994 0.000000 11 C 3.778836 4.022954 5.399445 4.726007 3.051737 12 H 2.150752 5.494269 4.300759 4.963993 4.703182 13 H 1.088266 5.856548 2.491047 4.301119 5.390314 14 H 4.095564 4.938916 5.886416 5.451941 3.892252 15 O 5.466930 2.879479 6.291545 4.745876 2.661027 16 O 4.897276 3.614952 6.192382 4.958211 2.634062 17 S 5.349555 2.416977 6.152295 4.405428 1.822752 18 H 4.776088 1.773250 5.004726 2.988202 1.109624 19 H 4.149623 4.514366 5.850697 5.307999 3.701236 11 12 13 14 15 11 C 0.000000 12 H 2.652097 0.000000 13 H 4.635237 2.476951 0.000000 14 H 1.111119 2.606022 4.811137 0.000000 15 O 3.066071 5.145661 6.449294 4.102792 0.000000 16 O 1.427057 4.047679 5.851644 1.985165 2.581602 17 S 2.670371 5.051975 6.398137 3.548942 1.464034 18 H 3.543370 5.196175 5.841186 4.146836 3.568670 19 H 1.111992 2.814983 4.907630 1.813780 2.885785 16 17 18 19 16 O 0.000000 17 S 1.687681 0.000000 18 H 2.940523 2.401138 0.000000 19 H 2.060533 3.010935 4.388667 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 2.957789 -0.860132 0.129057 2 6 0 1.718659 -1.443466 -0.127774 3 6 0 0.558967 -0.652299 -0.245189 4 6 0 0.662386 0.741374 -0.100791 5 6 0 1.917185 1.319813 0.160463 6 6 0 3.058893 0.528594 0.273207 7 1 0 -0.769963 -2.333766 -0.051760 8 1 0 3.845868 -1.483509 0.219517 9 1 0 1.646198 -2.524458 -0.236208 10 6 0 -0.727830 -1.342249 -0.544819 11 6 0 -0.512756 1.679122 -0.173122 12 1 0 1.999158 2.400136 0.278594 13 1 0 4.024608 0.987948 0.474983 14 1 0 -0.331187 2.515006 -0.882288 15 8 0 -2.222246 -0.318350 1.404389 16 8 0 -1.708451 1.098043 -0.691920 17 16 0 -2.201436 -0.386300 -0.057919 18 1 0 -0.802319 -1.535653 -1.634917 19 1 0 -0.743581 2.093004 0.832834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1478970 0.7371485 0.6158741 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 343.1310801104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000531 0.000657 0.000226 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079882808E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.000066812 -0.000061006 0.000045779 2 6 -0.000086820 0.000002160 -0.000019735 3 6 0.000055680 0.000042593 -0.000022776 4 6 0.000065637 -0.000139461 0.000096927 5 6 -0.000094991 0.000022442 -0.000026689 6 6 0.000022431 0.000073098 -0.000034495 7 1 0.000015693 0.000013868 -0.000021337 8 1 -0.000005546 0.000002814 -0.000005814 9 1 0.000018160 0.000002107 -0.000005588 10 6 -0.000090557 -0.000031615 0.000038345 11 6 -0.000000129 0.000085611 -0.000080906 12 1 0.000004540 0.000002375 0.000007532 13 1 -0.000003841 -0.000006957 0.000006929 14 1 -0.000001637 -0.000012911 0.000016001 15 8 -0.000011541 0.000000947 0.000071942 16 8 0.000063886 -0.000102587 -0.000002938 17 16 -0.000015008 0.000121702 -0.000072215 18 1 -0.000007211 0.000014313 -0.000014622 19 1 0.000004440 -0.000029491 0.000023660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139461 RMS 0.000050029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109682 RMS 0.000022625 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.56D-06 DEPred=-2.07D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 1.2406D+00 2.1941D-01 Trust test= 1.72D+00 RLast= 7.31D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00292 0.01408 0.01612 0.01738 Eigenvalues --- 0.01972 0.02082 0.02117 0.02121 0.02131 Eigenvalues --- 0.02473 0.04286 0.05194 0.05975 0.06743 Eigenvalues --- 0.07123 0.10236 0.10953 0.11652 0.12070 Eigenvalues --- 0.13719 0.16001 0.16003 0.16013 0.16027 Eigenvalues --- 0.19544 0.21340 0.22001 0.22563 0.22757 Eigenvalues --- 0.23886 0.24694 0.31252 0.32328 0.32741 Eigenvalues --- 0.32820 0.33219 0.34363 0.34870 0.34929 Eigenvalues --- 0.34999 0.35032 0.37290 0.38487 0.41698 Eigenvalues --- 0.43144 0.45164 0.45858 0.46639 0.58506 Eigenvalues --- 0.91790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.48509193D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23652 -0.32846 -0.02673 0.22782 -0.10915 Iteration 1 RMS(Cart)= 0.00171422 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00005 -0.00005 -0.00010 -0.00015 2.63307 R2 2.64532 0.00005 0.00001 0.00014 0.00015 2.64547 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66218 0.00002 0.00011 0.00000 0.00012 2.66230 R5 2.05759 0.00000 0.00001 -0.00001 0.00000 2.05759 R6 2.65496 -0.00007 -0.00008 -0.00014 -0.00022 2.65475 R7 2.81668 -0.00006 -0.00011 -0.00006 -0.00017 2.81651 R8 2.65731 0.00007 0.00004 0.00017 0.00022 2.65753 R9 2.84437 0.00004 0.00007 0.00008 0.00014 2.84452 R10 2.63360 -0.00004 -0.00004 -0.00006 -0.00010 2.63350 R11 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R12 2.05653 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 2.09409 -0.00001 0.00003 0.00000 0.00003 2.09412 R14 3.44450 0.00004 0.00021 0.00004 0.00026 3.44476 R15 2.09689 -0.00001 -0.00001 -0.00005 -0.00006 2.09683 R16 2.09971 -0.00001 0.00002 -0.00004 -0.00002 2.09969 R17 2.69675 0.00001 0.00019 -0.00007 0.00011 2.69686 R18 2.10136 -0.00002 -0.00002 -0.00009 -0.00011 2.10125 R19 2.76662 -0.00007 0.00000 -0.00003 -0.00002 2.76660 R20 3.18925 -0.00011 -0.00025 -0.00014 -0.00039 3.18886 A1 2.09268 0.00000 0.00000 0.00003 0.00002 2.09270 A2 2.09550 0.00001 0.00001 0.00004 0.00005 2.09555 A3 2.09500 -0.00001 0.00000 -0.00006 -0.00007 2.09494 A4 2.10865 0.00000 0.00003 0.00001 0.00005 2.10870 A5 2.08650 0.00002 -0.00002 0.00011 0.00010 2.08660 A6 2.08803 -0.00002 -0.00002 -0.00013 -0.00015 2.08788 A7 2.08052 0.00000 -0.00005 -0.00001 -0.00007 2.08045 A8 2.05723 0.00001 -0.00015 -0.00005 -0.00020 2.05703 A9 2.14526 -0.00001 0.00021 0.00005 0.00026 2.14553 A10 2.08614 0.00001 0.00002 0.00006 0.00008 2.08622 A11 2.15989 0.00002 0.00012 -0.00003 0.00009 2.15998 A12 2.03681 -0.00004 -0.00014 -0.00004 -0.00019 2.03662 A13 2.10891 -0.00002 0.00002 -0.00007 -0.00005 2.10887 A14 2.08864 0.00000 -0.00003 0.00000 -0.00003 2.08862 A15 2.08562 0.00001 0.00001 0.00007 0.00008 2.08570 A16 2.08947 -0.00001 -0.00001 -0.00002 -0.00004 2.08943 A17 2.09662 -0.00001 0.00000 -0.00005 -0.00005 2.09657 A18 2.09709 0.00001 0.00001 0.00008 0.00009 2.09718 A19 1.93644 0.00001 -0.00013 -0.00002 -0.00015 1.93630 A20 1.98394 0.00000 0.00008 0.00026 0.00035 1.98429 A21 1.91359 -0.00001 0.00016 -0.00017 -0.00001 1.91358 A22 1.89617 -0.00002 -0.00015 -0.00028 -0.00044 1.89573 A23 1.85314 0.00001 0.00014 0.00013 0.00027 1.85341 A24 1.87503 0.00000 -0.00010 0.00008 -0.00003 1.87500 A25 1.95172 0.00000 -0.00002 0.00013 0.00011 1.95183 A26 2.00198 -0.00002 -0.00032 -0.00019 -0.00050 2.00148 A27 1.92888 -0.00001 0.00014 -0.00012 0.00002 1.92890 A28 1.78361 0.00000 -0.00002 -0.00003 -0.00006 1.78355 A29 1.90848 0.00002 0.00012 0.00021 0.00033 1.90881 A30 1.88232 0.00000 0.00010 0.00002 0.00012 1.88244 A31 2.05591 -0.00001 0.00009 -0.00034 -0.00025 2.05566 A32 1.87826 -0.00003 -0.00037 -0.00011 -0.00048 1.87778 A33 1.69588 0.00002 0.00033 0.00022 0.00056 1.69645 A34 1.91617 0.00001 0.00029 -0.00020 0.00008 1.91626 D1 -0.00010 0.00000 -0.00014 -0.00001 -0.00015 -0.00025 D2 -3.13874 0.00000 -0.00006 -0.00001 -0.00007 -3.13881 D3 3.13935 0.00000 -0.00011 0.00000 -0.00010 3.13924 D4 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D5 0.00150 0.00000 -0.00004 0.00014 0.00010 0.00160 D6 3.14036 0.00000 -0.00008 0.00023 0.00015 3.14051 D7 -3.13795 0.00000 -0.00008 0.00013 0.00005 -3.13790 D8 0.00091 0.00000 -0.00012 0.00022 0.00011 0.00102 D9 0.00057 -0.00001 0.00018 -0.00020 -0.00002 0.00056 D10 3.12281 -0.00001 0.00030 -0.00049 -0.00019 3.12262 D11 3.13921 -0.00001 0.00010 -0.00020 -0.00010 3.13911 D12 -0.02174 -0.00001 0.00021 -0.00048 -0.00027 -0.02201 D13 -0.00241 0.00001 -0.00005 0.00028 0.00023 -0.00219 D14 -3.11473 0.00002 0.00025 0.00046 0.00070 -3.11402 D15 -3.12363 0.00001 -0.00016 0.00058 0.00041 -3.12321 D16 0.04725 0.00002 0.00013 0.00076 0.00089 0.04814 D17 0.61263 0.00002 0.00126 0.00149 0.00274 0.61537 D18 2.75573 0.00000 0.00102 0.00130 0.00231 2.75805 D19 -1.42874 0.00000 0.00106 0.00145 0.00251 -1.42624 D20 -2.54909 0.00001 0.00137 0.00119 0.00256 -2.54653 D21 -0.40599 0.00000 0.00114 0.00100 0.00213 -0.40385 D22 1.69273 0.00000 0.00117 0.00115 0.00232 1.69505 D23 0.00386 -0.00001 -0.00013 -0.00015 -0.00028 0.00358 D24 -3.13547 0.00000 0.00004 -0.00033 -0.00028 -3.13576 D25 3.11820 -0.00001 -0.00040 -0.00032 -0.00072 3.11748 D26 -0.02113 -0.00001 -0.00023 -0.00050 -0.00073 -0.02185 D27 -2.25211 0.00000 -0.00076 -0.00213 -0.00289 -2.25501 D28 -0.23163 0.00000 -0.00101 -0.00220 -0.00322 -0.23485 D29 1.90059 -0.00002 -0.00099 -0.00241 -0.00340 1.89719 D30 0.91800 0.00001 -0.00047 -0.00196 -0.00243 0.91557 D31 2.93848 0.00000 -0.00073 -0.00202 -0.00275 2.93573 D32 -1.21248 -0.00001 -0.00071 -0.00223 -0.00294 -1.21542 D33 -0.00339 0.00000 0.00018 -0.00006 0.00011 -0.00328 D34 3.14093 0.00000 0.00022 -0.00015 0.00006 3.14099 D35 3.13594 0.00000 0.00000 0.00012 0.00012 3.13606 D36 -0.00292 0.00000 0.00004 0.00003 0.00007 -0.00285 D37 -1.18125 -0.00001 -0.00159 -0.00097 -0.00256 -1.18381 D38 0.79881 0.00001 -0.00124 -0.00114 -0.00238 0.79644 D39 0.98383 -0.00001 -0.00181 -0.00103 -0.00284 0.98099 D40 2.96389 0.00001 -0.00146 -0.00119 -0.00265 2.96124 D41 2.98159 0.00000 -0.00177 -0.00098 -0.00275 2.97884 D42 -1.32153 0.00001 -0.00142 -0.00114 -0.00256 -1.32410 D43 0.84596 -0.00001 0.00066 0.00169 0.00236 0.84832 D44 2.96137 -0.00001 0.00045 0.00174 0.00219 2.96356 D45 -1.31132 0.00001 0.00061 0.00197 0.00258 -1.30874 D46 -1.06547 0.00001 0.00031 -0.00009 0.00022 -1.06525 D47 0.88370 -0.00001 0.00013 -0.00016 -0.00004 0.88367 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006933 0.001800 NO RMS Displacement 0.001714 0.001200 NO Predicted change in Energy=-1.448903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884937 -1.021496 0.184567 2 6 0 -1.622279 -1.390028 0.644280 3 6 0 -0.532192 -0.502621 0.549328 4 6 0 -0.729949 0.767844 -0.016676 5 6 0 -2.007810 1.129257 -0.479431 6 6 0 -3.080112 0.244797 -0.379519 7 1 0 0.926267 -2.041547 0.916298 8 1 0 -3.718337 -1.717860 0.262018 9 1 0 -1.476298 -2.377302 1.079635 10 6 0 0.783219 -0.955539 1.084070 11 6 0 0.367228 1.781987 -0.199728 12 1 0 -2.162518 2.112253 -0.923905 13 1 0 -4.064539 0.536019 -0.740647 14 1 0 0.085197 2.774719 0.211973 15 8 0 2.307084 -0.440079 -1.035209 16 8 0 1.570877 1.492258 0.510164 17 16 0 2.207522 -0.064775 0.376383 18 1 0 0.810449 -0.806009 2.183206 19 1 0 0.623672 1.888663 -1.276415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393362 0.000000 3 C 2.436738 1.408828 0.000000 4 C 2.808239 2.426834 1.404831 0.000000 5 C 2.415778 2.785347 2.428749 1.406304 0.000000 6 C 1.399923 2.417870 2.813057 2.434851 1.393587 7 H 4.012631 2.644533 2.151758 3.392074 4.539919 8 H 1.088797 2.155704 3.422116 3.897032 3.403193 9 H 2.150260 1.088832 2.164946 3.413338 3.874164 10 C 3.777409 2.483670 1.490432 2.543888 3.818475 11 C 4.310890 3.838250 2.566997 1.505255 2.478930 12 H 3.401615 3.875182 3.415545 2.163967 1.089850 13 H 2.161790 3.404749 3.901318 3.420141 2.156455 14 H 4.820134 4.521889 3.352005 2.178140 2.750684 15 O 5.364978 4.377554 3.252100 3.423457 4.624935 16 O 5.126329 4.303697 2.898961 2.469036 3.730693 17 S 5.185099 4.061458 2.779866 3.078391 4.463985 18 H 4.206764 2.937266 2.136419 3.112767 4.333298 19 H 4.786839 4.413975 3.222979 2.162283 2.852469 6 7 8 9 10 6 C 0.000000 7 H 4.791407 0.000000 8 H 2.161232 4.701617 0.000000 9 H 3.402463 2.431405 2.475904 0.000000 10 C 4.302119 1.108162 4.639064 2.669616 0.000000 11 C 3.778813 4.022120 5.399442 4.725996 3.052086 12 H 2.150751 5.493723 4.300785 4.963988 4.703262 13 H 1.088265 5.856403 2.491017 4.301146 5.390278 14 H 4.095065 4.939625 5.886650 5.452929 3.893920 15 O 5.469997 2.877453 6.294540 4.747566 2.660678 16 O 4.896876 3.615003 6.192110 4.958132 2.634669 17 S 5.350355 2.416765 6.153177 4.406005 1.822888 18 H 4.775795 1.773422 5.003233 2.985974 1.109595 19 H 4.150269 4.510665 5.850370 5.306534 3.699571 11 12 13 14 15 11 C 0.000000 12 H 2.652003 0.000000 13 H 4.635254 2.477051 0.000000 14 H 1.111106 2.604094 4.810361 0.000000 15 O 3.065721 5.148217 6.452683 4.102094 0.000000 16 O 1.427117 4.047121 5.851225 1.985163 2.581492 17 S 2.670041 5.052470 6.399020 3.548806 1.464021 18 H 3.545778 5.197011 5.840844 4.151308 3.568195 19 H 1.111934 2.817288 4.908769 1.813932 2.883591 16 17 18 19 16 O 0.000000 17 S 1.687473 0.000000 18 H 2.942677 2.401218 0.000000 19 H 2.060631 3.009359 4.389204 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 2.958222 -0.860157 0.128841 2 6 0 1.719028 -1.443553 -0.127095 3 6 0 0.559167 -0.652460 -0.244107 4 6 0 0.662661 0.741141 -0.100180 5 6 0 1.917706 1.319830 0.159955 6 6 0 3.059449 0.528707 0.272347 7 1 0 -0.770163 -2.333008 -0.047392 8 1 0 3.846379 -1.483463 0.219089 9 1 0 1.646404 -2.524578 -0.235100 10 6 0 -0.727493 -1.342780 -0.543024 11 6 0 -0.512611 1.678946 -0.171234 12 1 0 1.999672 2.400224 0.277445 13 1 0 4.025326 0.988080 0.473292 14 1 0 -0.330877 2.516328 -0.878567 15 8 0 -2.225009 -0.318136 1.402935 16 8 0 -1.707561 1.098255 -0.692342 17 16 0 -2.201711 -0.385887 -0.059332 18 1 0 -0.801223 -1.538722 -1.632689 19 1 0 -0.744356 2.090338 0.835468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488196 0.7369379 0.6156343 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 343.1236967085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000104 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082043013E-01 A.U. after 12 cycles NFock= 11 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 0.000034035 -0.000033349 0.000028172 2 6 -0.000067553 -0.000011806 -0.000012535 3 6 0.000010915 0.000040337 -0.000017055 4 6 0.000024410 -0.000030992 0.000009356 5 6 -0.000048035 -0.000002618 -0.000006335 6 6 0.000026160 0.000050250 -0.000016491 7 1 0.000010919 0.000003135 -0.000003344 8 1 -0.000004754 0.000003878 -0.000005893 9 1 0.000009449 -0.000001751 -0.000003043 10 6 -0.000003398 -0.000011463 0.000024352 11 6 -0.000012734 0.000027305 -0.000000347 12 1 0.000006756 -0.000003516 0.000005967 13 1 -0.000001797 -0.000006382 0.000006066 14 1 -0.000001950 -0.000013437 -0.000000544 15 8 -0.000003714 0.000007957 0.000027683 16 8 0.000028516 -0.000054086 -0.000016157 17 16 -0.000000070 0.000044595 -0.000017907 18 1 -0.000004476 0.000004450 -0.000006652 19 1 -0.000002679 -0.000012507 0.000004707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067553 RMS 0.000021837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051708 RMS 0.000010737 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= -2.16D-07 DEPred=-1.45D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.23D-02 DXMaxT set to 7.38D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00274 0.01104 0.01612 0.01759 Eigenvalues --- 0.01984 0.02075 0.02118 0.02121 0.02133 Eigenvalues --- 0.02492 0.04343 0.05273 0.05993 0.06557 Eigenvalues --- 0.07006 0.10104 0.10911 0.11473 0.12040 Eigenvalues --- 0.12562 0.15847 0.16001 0.16003 0.16044 Eigenvalues --- 0.19669 0.21395 0.21997 0.22173 0.22640 Eigenvalues --- 0.23263 0.24592 0.29402 0.32247 0.32763 Eigenvalues --- 0.32870 0.33206 0.34240 0.34885 0.34934 Eigenvalues --- 0.34999 0.35047 0.37664 0.38374 0.42043 Eigenvalues --- 0.43040 0.44269 0.46067 0.46229 0.58550 Eigenvalues --- 0.90815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.46948250D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.52664 -0.51115 -0.13249 0.14674 -0.02975 Iteration 1 RMS(Cart)= 0.00038886 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00003 -0.00010 -0.00003 -0.00013 2.63294 R2 2.64547 0.00003 0.00006 0.00005 0.00011 2.64559 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66230 0.00004 0.00002 0.00012 0.00014 2.66244 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65475 -0.00002 -0.00012 0.00000 -0.00013 2.65462 R7 2.81651 0.00002 -0.00007 0.00006 -0.00001 2.81650 R8 2.65753 0.00002 0.00008 0.00003 0.00011 2.65764 R9 2.84452 -0.00001 0.00004 -0.00002 0.00001 2.84453 R10 2.63350 -0.00003 -0.00009 -0.00004 -0.00013 2.63337 R11 2.05952 -0.00001 -0.00001 -0.00001 -0.00003 2.05949 R12 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R13 2.09412 0.00000 -0.00001 -0.00001 -0.00002 2.09411 R14 3.44476 0.00001 0.00012 0.00006 0.00018 3.44494 R15 2.09683 -0.00001 -0.00003 -0.00002 -0.00005 2.09678 R16 2.09969 -0.00001 -0.00002 -0.00003 -0.00005 2.09964 R17 2.69686 0.00001 0.00003 0.00007 0.00009 2.69695 R18 2.10125 -0.00001 -0.00007 0.00003 -0.00004 2.10121 R19 2.76660 -0.00003 -0.00004 -0.00002 -0.00006 2.76654 R20 3.18886 -0.00005 -0.00016 -0.00018 -0.00034 3.18852 A1 2.09270 0.00000 0.00002 -0.00001 0.00001 2.09270 A2 2.09555 0.00001 0.00003 0.00006 0.00009 2.09564 A3 2.09494 -0.00001 -0.00004 -0.00005 -0.00010 2.09484 A4 2.10870 0.00000 0.00001 -0.00001 0.00000 2.10869 A5 2.08660 0.00001 0.00007 0.00004 0.00011 2.08671 A6 2.08788 -0.00001 -0.00008 -0.00003 -0.00011 2.08778 A7 2.08045 0.00000 -0.00002 -0.00001 -0.00003 2.08043 A8 2.05703 0.00001 0.00001 0.00002 0.00003 2.05706 A9 2.14553 -0.00001 0.00001 -0.00002 0.00000 2.14552 A10 2.08622 0.00001 0.00005 0.00000 0.00004 2.08626 A11 2.15998 0.00000 0.00006 0.00004 0.00011 2.16009 A12 2.03662 -0.00001 -0.00011 -0.00003 -0.00015 2.03648 A13 2.10887 0.00000 -0.00004 0.00001 -0.00003 2.10884 A14 2.08862 -0.00001 -0.00001 -0.00005 -0.00006 2.08855 A15 2.08570 0.00001 0.00005 0.00004 0.00009 2.08579 A16 2.08943 0.00000 -0.00001 0.00002 0.00001 2.08944 A17 2.09657 -0.00001 -0.00004 -0.00006 -0.00010 2.09647 A18 2.09718 0.00001 0.00004 0.00004 0.00009 2.09727 A19 1.93630 0.00001 0.00004 0.00006 0.00010 1.93639 A20 1.98429 0.00000 0.00003 -0.00003 0.00000 1.98429 A21 1.91358 -0.00001 -0.00005 0.00001 -0.00004 1.91354 A22 1.89573 -0.00001 -0.00016 -0.00005 -0.00021 1.89552 A23 1.85341 0.00000 0.00013 0.00000 0.00014 1.85355 A24 1.87500 0.00000 0.00002 0.00000 0.00002 1.87502 A25 1.95183 0.00000 0.00001 -0.00007 -0.00006 1.95178 A26 2.00148 0.00000 -0.00010 0.00013 0.00004 2.00151 A27 1.92890 -0.00001 -0.00007 -0.00001 -0.00008 1.92881 A28 1.78355 0.00000 0.00000 0.00000 0.00000 1.78355 A29 1.90881 0.00001 0.00019 0.00001 0.00021 1.90901 A30 1.88244 0.00000 -0.00002 -0.00006 -0.00008 1.88236 A31 2.05566 0.00001 -0.00005 0.00035 0.00029 2.05596 A32 1.87778 -0.00001 -0.00014 -0.00003 -0.00017 1.87761 A33 1.69645 0.00000 0.00013 0.00008 0.00022 1.69666 A34 1.91626 0.00000 0.00002 0.00011 0.00012 1.91638 D1 -0.00025 0.00000 -0.00001 -0.00001 -0.00003 -0.00028 D2 -3.13881 0.00000 -0.00003 0.00004 0.00001 -3.13880 D3 3.13924 0.00000 0.00000 -0.00003 -0.00003 3.13921 D4 0.00069 0.00000 -0.00002 0.00002 0.00000 0.00069 D5 0.00160 0.00000 0.00012 0.00005 0.00017 0.00176 D6 3.14051 0.00000 0.00013 0.00003 0.00016 3.14067 D7 -3.13790 0.00000 0.00011 0.00007 0.00018 -3.13772 D8 0.00102 0.00000 0.00012 0.00005 0.00017 0.00119 D9 0.00056 -0.00001 -0.00016 -0.00009 -0.00025 0.00030 D10 3.12262 -0.00001 -0.00029 -0.00012 -0.00042 3.12221 D11 3.13911 0.00000 -0.00015 -0.00014 -0.00029 3.13882 D12 -0.02201 -0.00001 -0.00028 -0.00017 -0.00045 -0.02246 D13 -0.00219 0.00001 0.00023 0.00016 0.00039 -0.00180 D14 -3.11402 0.00001 0.00043 0.00001 0.00044 -3.11358 D15 -3.12321 0.00001 0.00037 0.00019 0.00056 -3.12265 D16 0.04814 0.00001 0.00057 0.00005 0.00061 0.04875 D17 0.61537 0.00001 0.00040 -0.00030 0.00010 0.61547 D18 2.75805 0.00000 0.00024 -0.00034 -0.00010 2.75795 D19 -1.42624 0.00000 0.00025 -0.00035 -0.00010 -1.42634 D20 -2.54653 0.00000 0.00027 -0.00033 -0.00007 -2.54660 D21 -0.40385 0.00000 0.00010 -0.00037 -0.00027 -0.40412 D22 1.69505 0.00000 0.00011 -0.00038 -0.00027 1.69478 D23 0.00358 0.00000 -0.00012 -0.00013 -0.00025 0.00333 D24 -3.13576 0.00000 -0.00024 0.00001 -0.00022 -3.13598 D25 3.11748 0.00000 -0.00031 0.00001 -0.00030 3.11718 D26 -0.02185 0.00000 -0.00042 0.00015 -0.00027 -0.02212 D27 -2.25501 0.00000 -0.00076 0.00065 -0.00011 -2.25511 D28 -0.23485 0.00000 -0.00081 0.00069 -0.00013 -0.23497 D29 1.89719 0.00000 -0.00097 0.00069 -0.00027 1.89692 D30 0.91557 0.00000 -0.00057 0.00051 -0.00006 0.91551 D31 2.93573 0.00000 -0.00062 0.00054 -0.00008 2.93565 D32 -1.21542 0.00000 -0.00077 0.00055 -0.00022 -1.21565 D33 -0.00328 0.00000 -0.00005 0.00002 -0.00003 -0.00331 D34 3.14099 0.00000 -0.00006 0.00004 -0.00002 3.14097 D35 3.13606 0.00000 0.00006 -0.00012 -0.00006 3.13601 D36 -0.00285 0.00000 0.00005 -0.00010 -0.00005 -0.00290 D37 -1.18381 0.00000 -0.00038 -0.00008 -0.00046 -1.18427 D38 0.79644 0.00000 -0.00035 0.00006 -0.00028 0.79615 D39 0.98099 0.00000 -0.00043 -0.00006 -0.00049 0.98050 D40 2.96124 0.00000 -0.00040 0.00008 -0.00032 2.96092 D41 2.97884 0.00000 -0.00035 -0.00007 -0.00043 2.97841 D42 -1.32410 0.00000 -0.00032 0.00007 -0.00025 -1.32435 D43 0.84832 0.00000 0.00042 -0.00093 -0.00051 0.84781 D44 2.96356 0.00000 0.00038 -0.00095 -0.00056 2.96300 D45 -1.30874 0.00001 0.00059 -0.00096 -0.00036 -1.30910 D46 -1.06525 0.00001 0.00012 0.00056 0.00067 -1.06458 D47 0.88367 0.00000 0.00003 0.00059 0.00062 0.88429 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-4.750441D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,17) 1.464 -DE/DX = 0.0 ! ! R20 R(16,17) 1.6875 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.9026 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0662 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.031 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5534 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6269 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2012 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.859 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9298 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7579 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6899 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8292 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6688 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5018 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1248 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1594 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9416 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.6913 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.6399 -DE/DX = 0.0 ! ! A22 A(7,10,17) 108.6176 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1927 -DE/DX = 0.0 ! ! A24 A(17,10,18) 107.4298 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8318 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6763 -DE/DX = 0.0 ! ! A27 A(4,11,19) 110.5176 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.1901 -DE/DX = 0.0 ! ! A29 A(14,11,19) 109.3666 -DE/DX = 0.0 ! ! A30 A(16,11,19) 107.8559 -DE/DX = 0.0 ! ! A31 A(11,16,17) 117.7807 -DE/DX = 0.0 ! ! A32 A(10,17,15) 107.5891 -DE/DX = 0.0 ! ! A33 A(10,17,16) 97.1993 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.7936 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0145 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8404 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8653 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0394 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0915 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9381 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7884 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0582 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0319 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.9132 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8577 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.261 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1253 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4203 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9469 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7581 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2582 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 158.0244 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -81.7172 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9053 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -23.1391 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 97.1193 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2051 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6656 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6186 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2522 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2023 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -13.4557 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 108.7009 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4581 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 168.2047 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -69.6387 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1878 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9656 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6831 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1634 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) -67.8274 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 45.6325 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 56.2064 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) 169.6663 -DE/DX = 0.0 ! ! D41 D(18,10,17,15) 170.675 -DE/DX = 0.0 ! ! D42 D(18,10,17,16) -75.8651 -DE/DX = 0.0 ! ! D43 D(4,11,16,17) 48.6049 -DE/DX = 0.0 ! ! D44 D(14,11,16,17) 169.7997 -DE/DX = 0.0 ! ! D45 D(19,11,16,17) -74.985 -DE/DX = 0.0 ! ! D46 D(11,16,17,10) -61.0343 -DE/DX = 0.0 ! ! D47 D(11,16,17,15) 50.6305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884937 -1.021496 0.184567 2 6 0 -1.622279 -1.390028 0.644280 3 6 0 -0.532192 -0.502621 0.549328 4 6 0 -0.729949 0.767844 -0.016676 5 6 0 -2.007810 1.129257 -0.479431 6 6 0 -3.080112 0.244797 -0.379519 7 1 0 0.926267 -2.041547 0.916298 8 1 0 -3.718337 -1.717860 0.262018 9 1 0 -1.476298 -2.377302 1.079635 10 6 0 0.783219 -0.955539 1.084070 11 6 0 0.367228 1.781987 -0.199728 12 1 0 -2.162518 2.112253 -0.923905 13 1 0 -4.064539 0.536019 -0.740647 14 1 0 0.085197 2.774719 0.211973 15 8 0 2.307084 -0.440079 -1.035209 16 8 0 1.570877 1.492258 0.510164 17 16 0 2.207522 -0.064775 0.376383 18 1 0 0.810449 -0.806009 2.183206 19 1 0 0.623672 1.888663 -1.276415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393362 0.000000 3 C 2.436738 1.408828 0.000000 4 C 2.808239 2.426834 1.404831 0.000000 5 C 2.415778 2.785347 2.428749 1.406304 0.000000 6 C 1.399923 2.417870 2.813057 2.434851 1.393587 7 H 4.012631 2.644533 2.151758 3.392074 4.539919 8 H 1.088797 2.155704 3.422116 3.897032 3.403193 9 H 2.150260 1.088832 2.164946 3.413338 3.874164 10 C 3.777409 2.483670 1.490432 2.543888 3.818475 11 C 4.310890 3.838250 2.566997 1.505255 2.478930 12 H 3.401615 3.875182 3.415545 2.163967 1.089850 13 H 2.161790 3.404749 3.901318 3.420141 2.156455 14 H 4.820134 4.521889 3.352005 2.178140 2.750684 15 O 5.364978 4.377554 3.252100 3.423457 4.624935 16 O 5.126329 4.303697 2.898961 2.469036 3.730693 17 S 5.185099 4.061458 2.779866 3.078391 4.463985 18 H 4.206764 2.937266 2.136419 3.112767 4.333298 19 H 4.786839 4.413975 3.222979 2.162283 2.852469 6 7 8 9 10 6 C 0.000000 7 H 4.791407 0.000000 8 H 2.161232 4.701617 0.000000 9 H 3.402463 2.431405 2.475904 0.000000 10 C 4.302119 1.108162 4.639064 2.669616 0.000000 11 C 3.778813 4.022120 5.399442 4.725996 3.052086 12 H 2.150751 5.493723 4.300785 4.963988 4.703262 13 H 1.088265 5.856403 2.491017 4.301146 5.390278 14 H 4.095065 4.939625 5.886650 5.452929 3.893920 15 O 5.469997 2.877453 6.294540 4.747566 2.660678 16 O 4.896876 3.615003 6.192110 4.958132 2.634669 17 S 5.350355 2.416765 6.153177 4.406005 1.822888 18 H 4.775795 1.773422 5.003233 2.985974 1.109595 19 H 4.150269 4.510665 5.850370 5.306534 3.699571 11 12 13 14 15 11 C 0.000000 12 H 2.652003 0.000000 13 H 4.635254 2.477051 0.000000 14 H 1.111106 2.604094 4.810361 0.000000 15 O 3.065721 5.148217 6.452683 4.102094 0.000000 16 O 1.427117 4.047121 5.851225 1.985163 2.581492 17 S 2.670041 5.052470 6.399020 3.548806 1.464021 18 H 3.545778 5.197011 5.840844 4.151308 3.568195 19 H 1.111934 2.817288 4.908769 1.813932 2.883591 16 17 18 19 16 O 0.000000 17 S 1.687473 0.000000 18 H 2.942677 2.401218 0.000000 19 H 2.060631 3.009359 4.389204 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 2.958222 -0.860157 0.128841 2 6 0 1.719028 -1.443553 -0.127095 3 6 0 0.559167 -0.652460 -0.244107 4 6 0 0.662661 0.741141 -0.100180 5 6 0 1.917706 1.319830 0.159955 6 6 0 3.059449 0.528707 0.272347 7 1 0 -0.770163 -2.333008 -0.047392 8 1 0 3.846379 -1.483463 0.219089 9 1 0 1.646404 -2.524578 -0.235100 10 6 0 -0.727493 -1.342780 -0.543024 11 6 0 -0.512611 1.678946 -0.171234 12 1 0 1.999672 2.400224 0.277445 13 1 0 4.025326 0.988080 0.473292 14 1 0 -0.330877 2.516328 -0.878567 15 8 0 -2.225009 -0.318136 1.402935 16 8 0 -1.707561 1.098255 -0.692342 17 16 0 -2.201711 -0.385887 -0.059332 18 1 0 -0.801223 -1.538722 -1.632689 19 1 0 -0.744356 2.090338 0.835468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488196 0.7369379 0.6156343 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 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 -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896936 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092769 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142163 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807103 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847934 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844768 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.691580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572243 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805151 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852894 Mulliken charges: 1 1 C -0.119034 2 C -0.201278 3 C 0.103064 4 C -0.092769 5 C -0.142163 6 C -0.158012 7 H 0.192897 8 H 0.145595 9 H 0.152066 10 C -0.606978 11 C -0.019467 12 H 0.147643 13 H 0.149182 14 H 0.155232 15 O -0.691580 16 O -0.572243 17 S 1.215889 18 H 0.194849 19 H 0.147106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049212 3 C 0.103064 4 C -0.092769 5 C 0.005480 6 C -0.008830 10 C -0.219232 11 C 0.282871 15 O -0.691580 16 O -0.572243 17 S 1.215889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4419 Y= -0.9265 Z= -2.6649 Tot= 3.1684 N-N= 3.431236967085D+02 E-N=-6.145784280610D+02 KE=-3.440771954197D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.8849367833,-1.0214958053,0.1845674782|C,-1.622 2785104,-1.3900282338,0.6442795925|C,-0.532191759,-0.5026211234,0.5493 277106|C,-0.7299492478,0.7678437072,-0.0166764196|C,-2.0078102734,1.12 92570472,-0.479430703|C,-3.080112126,0.2447966021,-0.3795192186|H,0.92 62666026,-2.0415470673,0.9162978566|H,-3.7183373285,-1.7178602127,0.26 20181104|H,-1.4762981509,-2.3773021777,1.0796350207|C,0.7832191101,-0. 9555387139,1.084069638|C,0.367227631,1.7819867087,-0.1997282719|H,-2.1 625182226,2.1122532612,-0.9239049786|H,-4.06453871,0.5360190096,-0.740 6472359|H,0.0851970973,2.7747192986,0.2119730617|O,2.3070844628,-0.440 0788611,-1.0352086863|O,1.5708773701,1.4922576844,0.5101636173|S,2.207 5223835,-0.0647750061,0.3763829235|H,0.8104488101,-0.8060087612,2.1832 055762|H,0.6236716445,1.8886626436,-1.2764150719||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0780082|RMSD=8.748e-009|RMSF=2.184e-005|Dipole=-0 .5963152,-0.0787908,1.0918424|PG=C01 [X(C8H8O2S1)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 9 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:32:05 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8849367833,-1.0214958053,0.1845674782 C,0,-1.6222785104,-1.3900282338,0.6442795925 C,0,-0.532191759,-0.5026211234,0.5493277106 C,0,-0.7299492478,0.7678437072,-0.0166764196 C,0,-2.0078102734,1.1292570472,-0.479430703 C,0,-3.080112126,0.2447966021,-0.3795192186 H,0,0.9262666026,-2.0415470673,0.9162978566 H,0,-3.7183373285,-1.7178602127,0.2620181104 H,0,-1.4762981509,-2.3773021777,1.0796350207 C,0,0.7832191101,-0.9555387139,1.084069638 C,0,0.367227631,1.7819867087,-0.1997282719 H,0,-2.1625182226,2.1122532612,-0.9239049786 H,0,-4.06453871,0.5360190096,-0.7406472359 H,0,0.0851970973,2.7747192986,0.2119730617 O,0,2.3070844628,-0.4400788611,-1.0352086863 O,0,1.5708773701,1.4922576844,0.5101636173 S,0,2.2075223835,-0.0647750061,0.3763829235 H,0,0.8104488101,-0.8060087612,2.1832055762 H,0,0.6236716445,1.8886626436,-1.2764150719 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.6875 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9026 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0662 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.031 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5534 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6269 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2012 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.859 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9298 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5316 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7579 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6899 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8292 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6688 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5018 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1248 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1594 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9416 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.6913 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.6399 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 108.6176 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.1927 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 107.4298 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8318 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6763 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 110.5176 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.1901 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 109.3666 calculate D2E/DX2 analytically ! ! A30 A(16,11,19) 107.8559 calculate D2E/DX2 analytically ! ! A31 A(11,16,17) 117.7807 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 107.5891 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 97.1993 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.7936 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0145 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8404 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8653 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0394 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0915 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9381 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7884 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0582 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0319 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.9132 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8577 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.261 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1253 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.4203 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9469 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7581 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2582 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 158.0244 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -81.7172 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.9053 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -23.1391 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 97.1193 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2051 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6656 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6186 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2522 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.2023 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -13.4557 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 108.7009 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4581 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 168.2047 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -69.6387 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1878 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9656 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6831 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1634 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) -67.8274 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) 45.6325 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 56.2064 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) 169.6663 calculate D2E/DX2 analytically ! ! D41 D(18,10,17,15) 170.675 calculate D2E/DX2 analytically ! ! D42 D(18,10,17,16) -75.8651 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,17) 48.6049 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,17) 169.7997 calculate D2E/DX2 analytically ! ! D45 D(19,11,16,17) -74.985 calculate D2E/DX2 analytically ! ! D46 D(11,16,17,10) -61.0343 calculate D2E/DX2 analytically ! ! D47 D(11,16,17,15) 50.6305 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 -2.884937 -1.021496 0.184567 2 6 0 -1.622279 -1.390028 0.644280 3 6 0 -0.532192 -0.502621 0.549328 4 6 0 -0.729949 0.767844 -0.016676 5 6 0 -2.007810 1.129257 -0.479431 6 6 0 -3.080112 0.244797 -0.379519 7 1 0 0.926267 -2.041547 0.916298 8 1 0 -3.718337 -1.717860 0.262018 9 1 0 -1.476298 -2.377302 1.079635 10 6 0 0.783219 -0.955539 1.084070 11 6 0 0.367228 1.781987 -0.199728 12 1 0 -2.162518 2.112253 -0.923905 13 1 0 -4.064539 0.536019 -0.740647 14 1 0 0.085197 2.774719 0.211973 15 8 0 2.307084 -0.440079 -1.035209 16 8 0 1.570877 1.492258 0.510164 17 16 0 2.207522 -0.064775 0.376383 18 1 0 0.810449 -0.806009 2.183206 19 1 0 0.623672 1.888663 -1.276415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393362 0.000000 3 C 2.436738 1.408828 0.000000 4 C 2.808239 2.426834 1.404831 0.000000 5 C 2.415778 2.785347 2.428749 1.406304 0.000000 6 C 1.399923 2.417870 2.813057 2.434851 1.393587 7 H 4.012631 2.644533 2.151758 3.392074 4.539919 8 H 1.088797 2.155704 3.422116 3.897032 3.403193 9 H 2.150260 1.088832 2.164946 3.413338 3.874164 10 C 3.777409 2.483670 1.490432 2.543888 3.818475 11 C 4.310890 3.838250 2.566997 1.505255 2.478930 12 H 3.401615 3.875182 3.415545 2.163967 1.089850 13 H 2.161790 3.404749 3.901318 3.420141 2.156455 14 H 4.820134 4.521889 3.352005 2.178140 2.750684 15 O 5.364978 4.377554 3.252100 3.423457 4.624935 16 O 5.126329 4.303697 2.898961 2.469036 3.730693 17 S 5.185099 4.061458 2.779866 3.078391 4.463985 18 H 4.206764 2.937266 2.136419 3.112767 4.333298 19 H 4.786839 4.413975 3.222979 2.162283 2.852469 6 7 8 9 10 6 C 0.000000 7 H 4.791407 0.000000 8 H 2.161232 4.701617 0.000000 9 H 3.402463 2.431405 2.475904 0.000000 10 C 4.302119 1.108162 4.639064 2.669616 0.000000 11 C 3.778813 4.022120 5.399442 4.725996 3.052086 12 H 2.150751 5.493723 4.300785 4.963988 4.703262 13 H 1.088265 5.856403 2.491017 4.301146 5.390278 14 H 4.095065 4.939625 5.886650 5.452929 3.893920 15 O 5.469997 2.877453 6.294540 4.747566 2.660678 16 O 4.896876 3.615003 6.192110 4.958132 2.634669 17 S 5.350355 2.416765 6.153177 4.406005 1.822888 18 H 4.775795 1.773422 5.003233 2.985974 1.109595 19 H 4.150269 4.510665 5.850370 5.306534 3.699571 11 12 13 14 15 11 C 0.000000 12 H 2.652003 0.000000 13 H 4.635254 2.477051 0.000000 14 H 1.111106 2.604094 4.810361 0.000000 15 O 3.065721 5.148217 6.452683 4.102094 0.000000 16 O 1.427117 4.047121 5.851225 1.985163 2.581492 17 S 2.670041 5.052470 6.399020 3.548806 1.464021 18 H 3.545778 5.197011 5.840844 4.151308 3.568195 19 H 1.111934 2.817288 4.908769 1.813932 2.883591 16 17 18 19 16 O 0.000000 17 S 1.687473 0.000000 18 H 2.942677 2.401218 0.000000 19 H 2.060631 3.009359 4.389204 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 2.958222 -0.860157 0.128841 2 6 0 1.719028 -1.443553 -0.127095 3 6 0 0.559167 -0.652460 -0.244107 4 6 0 0.662661 0.741141 -0.100180 5 6 0 1.917706 1.319830 0.159955 6 6 0 3.059449 0.528707 0.272347 7 1 0 -0.770163 -2.333008 -0.047392 8 1 0 3.846379 -1.483463 0.219089 9 1 0 1.646404 -2.524578 -0.235100 10 6 0 -0.727493 -1.342780 -0.543024 11 6 0 -0.512611 1.678946 -0.171234 12 1 0 1.999672 2.400224 0.277445 13 1 0 4.025326 0.988080 0.473292 14 1 0 -0.330877 2.516328 -0.878567 15 8 0 -2.225009 -0.318136 1.402935 16 8 0 -1.707561 1.098255 -0.692342 17 16 0 -2.201711 -0.385887 -0.059332 18 1 0 -0.801223 -1.538722 -1.632689 19 1 0 -0.744356 2.090338 0.835468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488196 0.7369379 0.6156343 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 343.1236967085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\IRC\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082043094E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 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 -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201278 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896936 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092769 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142163 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807103 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847934 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844768 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.691580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572243 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784111 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805151 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852894 Mulliken charges: 1 1 C -0.119034 2 C -0.201278 3 C 0.103064 4 C -0.092769 5 C -0.142163 6 C -0.158012 7 H 0.192897 8 H 0.145595 9 H 0.152066 10 C -0.606978 11 C -0.019467 12 H 0.147643 13 H 0.149182 14 H 0.155232 15 O -0.691580 16 O -0.572243 17 S 1.215889 18 H 0.194849 19 H 0.147106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049212 3 C 0.103064 4 C -0.092769 5 C 0.005480 6 C -0.008830 10 C -0.219232 11 C 0.282871 15 O -0.691580 16 O -0.572243 17 S 1.215889 APT charges: 1 1 C -0.133479 2 C -0.242750 3 C 0.192382 4 C -0.109763 5 C -0.124429 6 C -0.241833 7 H 0.217874 8 H 0.180702 9 H 0.178505 10 C -0.813869 11 C 0.083832 12 H 0.170479 13 H 0.188373 14 H 0.131748 15 O -0.775148 16 O -0.781080 17 S 1.564280 18 H 0.200804 19 H 0.113389 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047223 2 C -0.064245 3 C 0.192382 4 C -0.109763 5 C 0.046049 6 C -0.053460 10 C -0.395192 11 C 0.328970 15 O -0.775148 16 O -0.781080 17 S 1.564280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4419 Y= -0.9265 Z= -2.6649 Tot= 3.1684 N-N= 3.431236967085D+02 E-N=-6.145784280755D+02 KE=-3.440771954282D+01 Exact polarizability: 119.839 -0.605 102.521 1.175 0.689 50.099 Approx polarizability: 87.921 0.831 93.840 2.994 0.623 44.302 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4797 -0.0870 -0.0830 1.1562 1.4960 2.8437 Low frequencies --- 28.0252 97.2970 141.4063 Diagonal vibrational polarizability: 183.4485206 48.6806008 58.6097208 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 -- 28.0248 97.2969 141.4063 Red. masses -- 4.1171 5.3572 2.9731 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6990 9.0522 11.4240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 16 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 17 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 4 5 6 A A A Frequencies -- 225.5644 254.8557 294.4248 Red. masses -- 3.1012 3.3821 7.3335 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3659 3.3198 19.5661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 15 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 16 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 17 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 7 8 9 A A A Frequencies -- 338.9963 393.0291 410.0980 Red. masses -- 5.8863 9.0064 2.4852 Frc consts -- 0.3985 0.8197 0.2463 IR Inten -- 20.3521 26.3214 12.1273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 12 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 16 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 17 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 18 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 19 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 10 11 12 A A A Frequencies -- 437.0754 454.8391 568.7214 Red. masses -- 6.2543 2.6996 6.2559 Frc consts -- 0.7040 0.3291 1.1922 IR Inten -- 21.6944 1.4217 1.5885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 16 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 17 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 18 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 19 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 13 14 15 A A A Frequencies -- 613.8730 639.1898 663.1282 Red. masses -- 6.2098 3.4256 5.8103 Frc consts -- 1.3787 0.8246 1.5054 IR Inten -- 36.0280 26.4060 68.1114 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.12 0.12 0.07 -0.05 -0.15 -0.23 0.17 0.11 0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 15 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 16 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 17 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 18 1 0.05 0.06 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 19 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 16 17 18 A A A Frequencies -- 746.9993 792.7644 828.0663 Red. masses -- 4.9321 1.2670 4.6020 Frc consts -- 1.6215 0.4691 1.8592 IR Inten -- 22.7616 47.7856 13.0787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.11 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 16 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 17 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 18 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 20 21 A A A Frequencies -- 854.8631 873.4640 897.5153 Red. masses -- 1.9681 2.7178 1.4063 Frc consts -- 0.8474 1.2217 0.6674 IR Inten -- 41.3091 16.6348 10.1549 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 16 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 17 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 19 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 22 23 24 A A A Frequencies -- 943.8657 971.1820 984.4363 Red. masses -- 1.6088 1.7346 1.7163 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2854 8.7413 0.4739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 19 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 25 26 27 A A A Frequencies -- 1058.0187 1070.2332 1092.8826 Red. masses -- 2.3479 5.3086 1.7032 Frc consts -- 1.5485 3.5825 1.1986 IR Inten -- 95.6659 124.3002 39.6856 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.05 -0.18 -0.02 0.01 0.05 0.01 2 6 -0.08 0.04 0.02 0.17 -0.05 0.03 -0.04 0.00 -0.03 3 6 0.06 -0.07 -0.09 -0.11 0.17 -0.03 0.02 -0.04 0.07 4 6 0.05 0.05 0.03 -0.12 -0.16 -0.02 0.03 0.05 0.00 5 6 -0.07 0.01 -0.01 0.17 0.00 0.03 -0.05 -0.02 -0.01 6 6 0.01 -0.08 -0.01 -0.04 0.19 0.01 0.00 -0.05 0.00 7 1 -0.58 -0.05 -0.08 0.17 -0.09 -0.13 0.59 -0.01 0.02 8 1 -0.12 -0.14 -0.03 0.27 0.29 0.07 -0.05 -0.03 0.00 9 1 0.13 0.04 -0.10 -0.38 0.00 -0.10 0.16 -0.03 0.10 10 6 0.00 -0.01 0.06 -0.06 0.00 0.03 0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 0.08 0.02 0.01 -0.01 0.01 12 1 0.15 -0.01 -0.01 -0.40 0.05 -0.06 0.13 -0.04 0.03 13 1 -0.07 0.09 0.00 0.17 -0.25 0.00 -0.07 0.11 0.00 14 1 -0.06 0.01 -0.01 0.08 0.04 0.03 -0.07 -0.04 -0.05 15 8 -0.01 0.01 0.19 -0.01 0.01 0.27 0.00 0.00 0.13 16 8 -0.01 0.00 0.00 -0.06 -0.05 -0.02 0.00 0.00 0.00 17 16 0.00 -0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 -0.08 18 1 0.66 0.13 -0.05 0.14 0.10 -0.02 -0.71 -0.06 0.04 19 1 -0.03 -0.01 -0.01 0.06 -0.06 0.06 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1114.6103 1151.5125 1155.3787 Red. masses -- 5.7594 1.2212 1.3544 Frc consts -- 4.2157 0.9541 1.0652 IR Inten -- 37.0877 4.8370 4.0778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 17 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 19 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 31 32 33 A A A Frequencies -- 1162.5001 1204.4421 1234.9987 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2221 39.4273 44.0518 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 18 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 19 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 34 35 36 A A A Frequencies -- 1242.6976 1245.3228 1275.7777 Red. masses -- 1.1664 1.2192 1.4375 Frc consts -- 1.0613 1.1141 1.3785 IR Inten -- 19.1354 4.1003 45.8309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 -0.05 -0.04 -0.01 2 6 0.05 -0.01 0.01 0.05 0.00 0.01 0.01 0.03 0.00 3 6 0.03 0.04 0.01 0.03 0.03 0.01 -0.05 0.01 -0.01 4 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 0.07 -0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 -0.01 7 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 -0.35 -0.03 -0.12 8 1 -0.24 -0.32 -0.07 -0.21 -0.28 -0.06 0.02 0.06 0.01 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 0.31 0.00 0.05 10 6 0.01 0.00 0.00 0.02 0.01 0.01 0.10 0.02 0.02 11 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 -0.02 0.04 0.29 -0.03 0.05 -0.20 -0.01 -0.04 13 1 -0.04 0.08 0.00 -0.03 0.07 0.00 -0.22 0.35 0.00 14 1 0.27 -0.31 -0.33 0.00 0.30 0.42 -0.41 -0.01 -0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.03 0.04 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 -0.24 -0.11 0.05 19 1 0.14 -0.48 0.25 0.18 0.47 -0.18 -0.48 -0.03 -0.10 37 38 39 A A A Frequencies -- 1282.1339 1304.3015 1347.7556 Red. masses -- 2.0731 1.3129 4.2124 Frc consts -- 2.0079 1.3160 4.5081 IR Inten -- 32.7784 16.5418 1.8491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 17 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 19 1 -0.06 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 40 41 42 A A A Frequencies -- 1477.8849 1535.4456 1645.0268 Red. masses -- 4.6874 4.9086 10.4030 Frc consts -- 6.0320 6.8183 16.5865 IR Inten -- 18.4520 35.5859 0.9411 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 19 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 43 44 45 A A A Frequencies -- 1647.5804 2647.8989 2663.4786 Red. masses -- 10.6774 1.0840 1.0861 Frc consts -- 17.0769 4.4780 4.5395 IR Inten -- 16.7094 51.2354 102.3028 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 12 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.02 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 19 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 2711.5737 2732.0885 2747.7426 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7577 IR Inten -- 65.5805 102.8464 26.3424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 19 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 49 50 51 A A A Frequencies -- 2752.4754 2757.7616 2767.2891 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.0670 205.8646 130.6528 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.875632448.973312931.51493 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02609 Z -0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14882 0.73694 0.61563 Zero-point vibrational energy 355784.3 (Joules/Mol) 85.03449 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.32 139.99 203.45 324.54 366.68 (Kelvin) 423.61 487.74 565.48 590.04 628.85 654.41 818.26 883.23 919.65 954.09 1074.76 1140.61 1191.40 1229.96 1256.72 1291.32 1358.01 1397.31 1416.38 1522.25 1539.82 1572.41 1603.67 1656.77 1662.33 1672.58 1732.92 1776.89 1787.96 1791.74 1835.56 1844.70 1876.60 1939.12 2126.34 2209.16 2366.82 2370.50 3809.73 3832.15 3901.34 3930.86 3953.38 3960.19 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099712 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= 0.021704 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.327 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.883 Vibration 1 0.593 1.984 5.965 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136717D-45 -45.864176 -105.606169 Total V=0 0.292728D+17 16.466464 37.915434 Vib (Bot) 0.181684D-59 -59.740682 -137.558005 Vib (Bot) 1 0.738869D+01 0.868568 1.999951 Vib (Bot) 2 0.211038D+01 0.324361 0.746869 Vib (Bot) 3 0.143741D+01 0.157579 0.362840 Vib (Bot) 4 0.874861D+00 -0.058061 -0.133691 Vib (Bot) 5 0.764037D+00 -0.116886 -0.269139 Vib (Bot) 6 0.647939D+00 -0.188466 -0.433959 Vib (Bot) 7 0.548097D+00 -0.261143 -0.601304 Vib (Bot) 8 0.455796D+00 -0.341230 -0.785710 Vib (Bot) 9 0.431383D+00 -0.365137 -0.840759 Vib (Bot) 10 0.396437D+00 -0.401826 -0.925238 Vib (Bot) 11 0.375544D+00 -0.425339 -0.979380 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305791 Vib (Bot) 13 0.239765D+00 -0.620214 -1.428095 Vib (V=0) 0.389007D+03 2.589958 5.963598 Vib (V=0) 1 0.790559D+01 0.897934 2.067570 Vib (V=0) 2 0.266880D+01 0.426317 0.981630 Vib (V=0) 3 0.202189D+01 0.305757 0.704031 Vib (V=0) 4 0.150766D+01 0.178304 0.410560 Vib (V=0) 5 0.141310D+01 0.150173 0.345786 Vib (V=0) 6 0.131843D+01 0.120057 0.276440 Vib (V=0) 7 0.124190D+01 0.094085 0.216639 Vib (V=0) 8 0.117657D+01 0.070619 0.162605 Vib (V=0) 9 0.116037D+01 0.064597 0.148741 Vib (V=0) 10 0.113809D+01 0.056178 0.129354 Vib (V=0) 11 0.112533D+01 0.051279 0.118073 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023053 0.053081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879006D+06 5.943992 13.686547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034037 -0.000033350 0.000028172 2 6 -0.000067555 -0.000011807 -0.000012535 3 6 0.000010915 0.000040338 -0.000017057 4 6 0.000024413 -0.000030993 0.000009356 5 6 -0.000048036 -0.000002618 -0.000006334 6 6 0.000026160 0.000050251 -0.000016491 7 1 0.000010919 0.000003135 -0.000003343 8 1 -0.000004755 0.000003878 -0.000005893 9 1 0.000009449 -0.000001751 -0.000003043 10 6 -0.000003397 -0.000011463 0.000024352 11 6 -0.000012735 0.000027305 -0.000000347 12 1 0.000006756 -0.000003515 0.000005968 13 1 -0.000001797 -0.000006382 0.000006067 14 1 -0.000001950 -0.000013437 -0.000000544 15 8 -0.000003714 0.000007958 0.000027684 16 8 0.000028517 -0.000054088 -0.000016157 17 16 -0.000000071 0.000044595 -0.000017909 18 1 -0.000004477 0.000004450 -0.000006652 19 1 -0.000002679 -0.000012507 0.000004707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067555 RMS 0.000021837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051710 RMS 0.000010737 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 --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07472 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24240 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37868 0.40883 Eigenvalues --- 0.48196 0.49693 0.52483 0.53145 0.53978 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 66.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054983 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63307 -0.00003 0.00000 -0.00018 -0.00018 2.63290 R2 2.64547 0.00003 0.00000 0.00018 0.00018 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66230 0.00004 0.00000 0.00018 0.00018 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65475 -0.00002 0.00000 -0.00016 -0.00016 2.65458 R7 2.81651 0.00002 0.00000 0.00001 0.00001 2.81652 R8 2.65753 0.00002 0.00000 0.00016 0.00016 2.65769 R9 2.84452 -0.00001 0.00000 -0.00001 -0.00001 2.84451 R10 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09412 0.00000 0.00000 -0.00003 -0.00003 2.09409 R14 3.44476 0.00001 0.00000 0.00014 0.00014 3.44490 R15 2.09683 -0.00001 0.00000 -0.00004 -0.00004 2.09679 R16 2.09969 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R17 2.69686 0.00001 0.00000 0.00004 0.00004 2.69690 R18 2.10125 -0.00001 0.00000 -0.00002 -0.00002 2.10124 R19 2.76660 -0.00003 0.00000 -0.00006 -0.00006 2.76654 R20 3.18886 -0.00005 0.00000 -0.00038 -0.00038 3.18848 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09555 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09494 -0.00001 0.00000 -0.00015 -0.00015 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08660 0.00001 0.00000 0.00016 0.00016 2.08676 A6 2.08788 -0.00001 0.00000 -0.00014 -0.00014 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05703 0.00001 0.00000 0.00005 0.00005 2.05707 A9 2.14553 -0.00001 0.00000 -0.00005 -0.00005 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15998 0.00000 0.00000 0.00008 0.00008 2.16006 A12 2.03662 -0.00001 0.00000 -0.00012 -0.00012 2.03651 A13 2.10887 0.00000 0.00000 -0.00004 -0.00004 2.10883 A14 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A15 2.08570 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09657 -0.00001 0.00000 -0.00016 -0.00016 2.09642 A18 2.09718 0.00001 0.00000 0.00014 0.00014 2.09731 A19 1.93630 0.00001 0.00000 0.00015 0.00015 1.93645 A20 1.98429 0.00000 0.00000 -0.00004 -0.00004 1.98425 A21 1.91358 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A22 1.89573 -0.00001 0.00000 -0.00014 -0.00014 1.89559 A23 1.85341 0.00000 0.00000 0.00010 0.00010 1.85352 A24 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A25 1.95183 0.00000 0.00000 0.00000 0.00000 1.95183 A26 2.00148 0.00000 0.00000 0.00010 0.00010 2.00157 A27 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A28 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A29 1.90881 0.00001 0.00000 0.00016 0.00016 1.90897 A30 1.88244 0.00000 0.00000 -0.00010 -0.00010 1.88234 A31 2.05566 0.00001 0.00000 0.00037 0.00037 2.05603 A32 1.87778 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A33 1.69645 0.00000 0.00000 0.00014 0.00014 1.69659 A34 1.91626 0.00000 0.00000 0.00013 0.00013 1.91639 D1 -0.00025 0.00000 0.00000 0.00002 0.00002 -0.00024 D2 -3.13881 0.00000 0.00000 0.00003 0.00003 -3.13877 D3 3.13924 0.00000 0.00000 -0.00001 -0.00001 3.13924 D4 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D5 0.00160 0.00000 0.00000 0.00026 0.00026 0.00185 D6 3.14051 0.00000 0.00000 0.00027 0.00027 3.14078 D7 -3.13790 0.00000 0.00000 0.00028 0.00028 -3.13762 D8 0.00102 0.00000 0.00000 0.00029 0.00029 0.00131 D9 0.00056 -0.00001 0.00000 -0.00042 -0.00042 0.00014 D10 3.12262 -0.00001 0.00000 -0.00067 -0.00067 3.12195 D11 3.13911 0.00000 0.00000 -0.00044 -0.00044 3.13867 D12 -0.02201 -0.00001 0.00000 -0.00069 -0.00069 -0.02270 D13 -0.00219 0.00001 0.00000 0.00055 0.00055 -0.00164 D14 -3.11402 0.00001 0.00000 0.00062 0.00062 -3.11340 D15 -3.12321 0.00001 0.00000 0.00081 0.00081 -3.12240 D16 0.04814 0.00001 0.00000 0.00088 0.00088 0.04902 D17 0.61537 0.00001 0.00000 -0.00040 -0.00040 0.61497 D18 2.75805 0.00000 0.00000 -0.00051 -0.00051 2.75754 D19 -1.42624 0.00000 0.00000 -0.00056 -0.00056 -1.42680 D20 -2.54653 0.00000 0.00000 -0.00066 -0.00066 -2.54719 D21 -0.40385 0.00000 0.00000 -0.00077 -0.00077 -0.40462 D22 1.69505 0.00000 0.00000 -0.00082 -0.00082 1.69423 D23 0.00358 0.00000 0.00000 -0.00028 -0.00028 0.00330 D24 -3.13576 0.00000 0.00000 -0.00030 -0.00030 -3.13606 D25 3.11748 0.00000 0.00000 -0.00034 -0.00034 3.11714 D26 -0.02185 0.00000 0.00000 -0.00037 -0.00037 -0.02222 D27 -2.25501 0.00000 0.00000 -0.00007 -0.00007 -2.25507 D28 -0.23485 0.00000 0.00000 0.00001 0.00001 -0.23484 D29 1.89719 0.00000 0.00000 -0.00017 -0.00017 1.89702 D30 0.91557 0.00000 0.00000 0.00000 0.00000 0.91557 D31 2.93573 0.00000 0.00000 0.00008 0.00008 2.93580 D32 -1.21542 0.00000 0.00000 -0.00010 -0.00010 -1.21553 D33 -0.00328 0.00000 0.00000 -0.00013 -0.00013 -0.00340 D34 3.14099 0.00000 0.00000 -0.00014 -0.00014 3.14086 D35 3.13606 0.00000 0.00000 -0.00010 -0.00010 3.13596 D36 -0.00285 0.00000 0.00000 -0.00011 -0.00011 -0.00297 D37 -1.18381 0.00000 0.00000 -0.00014 -0.00014 -1.18395 D38 0.79644 0.00000 0.00000 0.00003 0.00003 0.79647 D39 0.98099 0.00000 0.00000 -0.00008 -0.00008 0.98091 D40 2.96124 0.00000 0.00000 0.00009 0.00009 2.96132 D41 2.97884 0.00000 0.00000 -0.00001 -0.00001 2.97883 D42 -1.32410 0.00000 0.00000 0.00015 0.00015 -1.32395 D43 0.84832 0.00000 0.00000 -0.00075 -0.00075 0.84757 D44 2.96356 0.00000 0.00000 -0.00069 -0.00069 2.96287 D45 -1.30874 0.00001 0.00000 -0.00054 -0.00054 -1.30928 D46 -1.06525 0.00001 0.00000 0.00071 0.00071 -1.06454 D47 0.88367 0.00000 0.00000 0.00068 0.00068 0.88435 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001974 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-6.659597D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|TW2115|15-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.8849367833,-1.0214958053,0.1845674782|C,- 1.6222785104,-1.3900282338,0.6442795925|C,-0.532191759,-0.5026211234,0 .5493277106|C,-0.7299492478,0.7678437072,-0.0166764196|C,-2.0078102734 ,1.1292570472,-0.479430703|C,-3.080112126,0.2447966021,-0.3795192186|H ,0.9262666026,-2.0415470673,0.9162978566|H,-3.7183373285,-1.7178602127 ,0.2620181104|H,-1.4762981509,-2.3773021777,1.0796350207|C,0.783219110 1,-0.9555387139,1.084069638|C,0.367227631,1.7819867087,-0.1997282719|H ,-2.1625182226,2.1122532612,-0.9239049786|H,-4.06453871,0.5360190096,- 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