Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6784. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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 -3.20824 -1.37985 -0.17339 C -1.88236 -1.79933 -0.17335 C -0.81927 -0.86664 -0.17308 C -1.12358 0.50094 -0.17286 C -2.4701 0.91757 -0.1729 C -3.50652 -0.0103 -0.17315 H -4.01419 -2.11182 -0.1736 H -1.65634 -2.86502 -0.17351 C 0.55257 -1.42716 -0.17287 C -0.0915 1.58701 -0.17258 H -2.70225 1.98224 -0.17271 H -4.54231 0.3224 -0.17317 S 1.90387 0.06401 1.13495 O 1.44274 1.56116 0.97462 O 2.74631 -1.08403 1.30557 H 1.39832 -0.77171 -0.17311 H 0.69734 -2.48732 -0.17249 H 0.94877 1.33649 -0.17264 H -0.39467 2.61316 -0.17231 Add virtual bond connecting atoms H18 and O14 Dist= 2.40D+00. The following ModRedundant input section has been read: B 9 13 F B 10 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3906 estimate D2E/DX2 ! ! R2 R(1,6) 1.4017 estimate D2E/DX2 ! ! R3 R(1,7) 1.0887 estimate D2E/DX2 ! ! R4 R(2,3) 1.4142 estimate D2E/DX2 ! ! R5 R(2,8) 1.0894 estimate D2E/DX2 ! ! R6 R(3,4) 1.401 estimate D2E/DX2 ! ! R7 R(3,9) 1.4819 estimate D2E/DX2 ! ! R8 R(4,5) 1.4095 estimate D2E/DX2 ! ! R9 R(4,10) 1.4983 estimate D2E/DX2 ! ! R10 R(5,6) 1.3911 estimate D2E/DX2 ! ! R11 R(5,11) 1.0897 estimate D2E/DX2 ! ! R12 R(6,12) 1.0879 estimate D2E/DX2 ! ! R13 R(9,13) 2.4 Frozen ! ! R14 R(9,16) 1.07 estimate D2E/DX2 ! ! R15 R(9,17) 1.07 estimate D2E/DX2 ! ! R16 R(10,14) 1.9159 Frozen ! ! R17 R(10,18) 1.07 estimate D2E/DX2 ! ! R18 R(10,19) 1.07 estimate D2E/DX2 ! ! R19 R(13,14) 1.5747 estimate D2E/DX2 ! ! R20 R(13,15) 1.4342 estimate D2E/DX2 ! ! R21 R(14,18) 1.2691 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8435 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.1978 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9587 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.182 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.531 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.287 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7163 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.5141 estimate D2E/DX2 ! ! A9 A(4,3,9) 124.7696 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.7381 estimate D2E/DX2 ! ! A11 A(3,4,10) 123.9147 estimate D2E/DX2 ! ! A12 A(5,4,10) 116.3472 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.9703 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.4939 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.5358 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.5498 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.0945 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.3557 estimate D2E/DX2 ! ! A19 A(3,9,16) 120.0 estimate D2E/DX2 ! ! A20 A(3,9,17) 120.0 estimate D2E/DX2 ! ! A21 A(16,9,17) 120.0 estimate D2E/DX2 ! ! A22 A(4,10,18) 120.0 estimate D2E/DX2 ! ! A23 A(4,10,19) 120.0 estimate D2E/DX2 ! ! A24 A(18,10,19) 120.0 estimate D2E/DX2 ! ! A25 A(14,13,15) 160.9409 estimate D2E/DX2 ! ! A26 A(13,14,18) 92.1615 estimate D2E/DX2 ! ! A27 A(10,18,14) 109.6882 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0005 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9985 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9996 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0007 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.001 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9988 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9998 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0004 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0007 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9921 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9996 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0068 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0013 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9996 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9908 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0083 estimate D2E/DX2 ! ! D17 D(2,3,9,16) 179.9723 estimate D2E/DX2 ! ! D18 D(2,3,9,17) -0.0277 estimate D2E/DX2 ! ! D19 D(4,3,9,16) -0.0354 estimate D2E/DX2 ! ! D20 D(4,3,9,17) 179.9646 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0008 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 179.999 estimate D2E/DX2 ! ! D23 D(10,4,5,6) -180.0 estimate D2E/DX2 ! ! D24 D(10,4,5,11) -0.0001 estimate D2E/DX2 ! ! D25 D(3,4,10,18) 0.0073 estimate D2E/DX2 ! ! D26 D(3,4,10,19) -179.9927 estimate D2E/DX2 ! ! D27 D(5,4,10,18) -179.9936 estimate D2E/DX2 ! ! D28 D(5,4,10,19) 0.0064 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0004 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.9994 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 179.9998 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -0.0004 estimate D2E/DX2 ! ! D33 D(4,10,18,14) -106.2494 estimate D2E/DX2 ! ! D34 D(19,10,18,14) 73.7506 estimate D2E/DX2 ! ! D35 D(15,13,14,18) 119.1252 estimate D2E/DX2 ! ! D36 D(13,14,18,10) 121.7124 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 94 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208235 -1.379851 -0.173391 2 6 0 -1.882364 -1.799333 -0.173348 3 6 0 -0.819266 -0.866642 -0.173076 4 6 0 -1.123583 0.500935 -0.172863 5 6 0 -2.470095 0.917567 -0.172895 6 6 0 -3.506520 -0.010302 -0.173152 7 1 0 -4.014194 -2.111823 -0.173596 8 1 0 -1.656340 -2.865018 -0.173509 9 6 0 0.552574 -1.427160 -0.172872 10 6 0 -0.091495 1.587006 -0.172576 11 1 0 -2.702251 1.982239 -0.172713 12 1 0 -4.542306 0.322402 -0.173165 13 16 0 1.903874 0.064012 1.134948 14 8 0 1.442735 1.561156 0.974615 15 8 0 2.746311 -1.084030 1.305570 16 1 0 1.398319 -0.771709 -0.173111 17 1 0 0.697339 -2.487322 -0.172486 18 1 0 0.948766 1.336492 -0.172642 19 1 0 -0.394674 2.613156 -0.172305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390647 0.000000 3 C 2.443472 1.414245 0.000000 4 C 2.807691 2.422185 1.401027 0.000000 5 C 2.413085 2.779743 2.430769 1.409495 0.000000 6 C 1.401656 2.416302 2.820399 2.437161 1.391085 7 H 1.088739 2.154611 3.429000 3.896426 3.400213 8 H 2.148045 1.089390 2.166610 3.407854 3.869127 9 C 3.761107 2.463217 1.481933 2.554810 3.825477 10 C 4.303058 3.830732 2.559304 1.498251 2.471009 11 H 3.399951 3.869432 3.414931 2.164822 1.089689 12 H 2.162732 3.402507 3.908306 3.423382 2.155987 13 S 5.470846 4.418065 3.161098 3.326676 4.644418 14 O 5.621295 4.864873 3.511132 3.004457 4.128102 15 O 6.142593 4.911567 3.866134 4.435533 5.779545 16 H 4.646523 3.437861 2.219616 2.824820 4.221170 17 H 4.059557 2.669868 2.219616 3.499348 4.650366 18 H 4.965800 4.224771 2.824842 2.234454 3.444431 19 H 4.884693 4.656531 3.505605 2.234454 2.679999 6 7 8 9 10 6 C 0.000000 7 H 2.161972 0.000000 8 H 3.401848 2.475233 0.000000 9 C 4.299271 4.617806 2.635666 0.000000 10 C 3.770118 5.391559 4.719032 3.082211 0.000000 11 H 2.148736 4.299132 4.958813 4.713585 2.640503 12 H 1.087908 2.490854 4.299819 5.386907 4.626980 13 S 5.566778 6.439727 4.792328 2.400000 2.830306 14 O 5.318080 6.677368 5.523900 3.322521 1.915875 15 O 6.514400 6.996336 4.974226 2.667585 4.168032 16 H 4.963586 5.575948 3.703091 1.070000 2.789817 17 H 4.879350 4.726473 2.383791 1.070000 4.149989 18 H 4.654398 6.043331 4.943608 2.791906 1.070000 19 H 4.070150 5.952004 5.621582 4.149871 1.070000 11 12 13 14 15 11 H 0.000000 12 H 2.478076 0.000000 13 S 5.158097 6.582641 0.000000 14 O 4.321410 6.218732 1.574737 0.000000 15 O 6.424496 7.568926 1.434158 2.967465 0.000000 16 H 4.939524 6.040538 1.632493 2.600290 2.025123 17 H 5.615531 5.945454 3.110372 4.273363 2.890011 18 H 3.707683 5.583928 2.059425 1.269126 3.357857 19 H 2.392273 4.738186 3.672923 2.407945 5.071398 16 17 18 19 16 H 0.000000 17 H 1.853294 0.000000 18 H 2.155599 3.832070 0.000000 19 H 3.830422 5.216067 1.853294 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 3.093113 -0.950052 -0.287522 2 6 0 1.854014 -1.494757 0.031583 3 6 0 0.740244 -0.668356 0.308471 4 6 0 0.904187 0.722067 0.256308 5 6 0 2.163462 1.265915 -0.067934 6 6 0 3.251046 0.441756 -0.338194 7 1 0 3.939844 -1.601327 -0.497856 8 1 0 1.736980 -2.577179 0.069492 9 6 0 -0.529876 -1.357854 0.636367 10 6 0 -0.194204 1.704111 0.528122 11 1 0 2.286501 2.347917 -0.107389 12 1 0 4.218566 0.872263 -0.587420 13 16 0 -2.296789 -0.012544 -0.273666 14 8 0 -1.954289 1.523034 -0.206650 15 8 0 -3.042652 -1.237282 -0.251004 16 1 0 -1.407624 -0.786557 0.855636 17 1 0 -0.569192 -2.426988 0.653849 18 1 0 -1.173805 1.354985 0.779901 19 1 0 0.000963 2.754580 0.470463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1035514 0.6305577 0.5036967 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 333.1764819320 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) = 0.183882597731 A.U. after 25 cycles NFock= 24 Conv=0.74D-08 -V/T= 1.0054 ********************************************************************** 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 -- -1.16613 -1.11377 -1.09179 -0.98404 -0.97496 Alpha occ. eigenvalues -- -0.88550 -0.86059 -0.79335 -0.77715 -0.71600 Alpha occ. eigenvalues -- -0.66281 -0.61389 -0.57881 -0.56800 -0.55511 Alpha occ. eigenvalues -- -0.54676 -0.54216 -0.51590 -0.50956 -0.49451 Alpha occ. eigenvalues -- -0.46531 -0.44487 -0.44419 -0.43935 -0.38995 Alpha occ. eigenvalues -- -0.38393 -0.36689 -0.34246 -0.28471 Alpha virt. eigenvalues -- -0.05369 -0.04961 -0.03193 0.02503 0.03327 Alpha virt. eigenvalues -- 0.09574 0.10479 0.13700 0.15373 0.16762 Alpha virt. eigenvalues -- 0.17750 0.17971 0.18504 0.18695 0.20506 Alpha virt. eigenvalues -- 0.20984 0.21458 0.21628 0.22075 0.22410 Alpha virt. eigenvalues -- 0.22966 0.23149 0.24431 0.25837 0.27573 Alpha virt. eigenvalues -- 0.28012 0.29925 0.30632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062879 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249543 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.834401 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164528 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.072161 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.228792 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.859809 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839889 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.510746 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.160531 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859435 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847214 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 4.903384 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.601998 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.527199 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845445 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.822418 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.751372 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.858256 Mulliken charges: 1 1 C -0.062879 2 C -0.249543 3 C 0.165599 4 C -0.164528 5 C -0.072161 6 C -0.228792 7 H 0.140191 8 H 0.160111 9 C -0.510746 10 C -0.160531 11 H 0.140565 12 H 0.152786 13 S 1.096616 14 O -0.601998 15 O -0.527199 16 H 0.154555 17 H 0.177582 18 H 0.248628 19 H 0.141744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077311 2 C -0.089432 3 C 0.165599 4 C -0.164528 5 C 0.068404 6 C -0.076006 9 C -0.178610 10 C 0.229842 13 S 1.096616 14 O -0.601998 15 O -0.527199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5293 Y= 1.3368 Z= -0.4414 Tot= 1.5040 N-N= 3.331764819320D+02 E-N=-5.948531213576D+02 KE=-3.410720877935D+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 0.025926889 -0.028647301 -0.000091429 2 6 -0.041115729 -0.012435897 0.000514745 3 6 0.101359573 -0.048839755 -0.003095666 4 6 0.071352684 0.087468424 0.007500692 5 6 -0.040608799 -0.006365163 0.002052341 6 6 0.008551508 0.037088071 -0.000667086 7 1 -0.000278529 -0.000140385 -0.000022625 8 1 0.000431004 0.000170988 -0.000088594 9 6 -0.099827764 0.036372659 -0.000788525 10 6 -0.109012084 -0.053859361 -0.025555914 11 1 0.000084726 0.000301093 0.000140335 12 1 0.000277515 -0.000183883 -0.000226784 13 16 0.025950159 0.037728420 0.064944159 14 8 0.064524379 -0.068572981 0.096303516 15 8 0.004106528 0.029080166 0.012487276 16 1 -0.008238026 -0.015766494 -0.055334577 17 1 0.003465495 0.003373208 0.003246911 18 1 -0.006267889 0.002614496 -0.105137740 19 1 -0.000681639 0.000613696 0.003818966 ------------------------------------------------------------------- Cartesian Forces: Max 0.109012084 RMS 0.041607237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.176312791 RMS 0.037053170 Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00288 0.00691 0.00708 0.01005 0.01005 Eigenvalues --- 0.01613 0.01658 0.01962 0.02033 0.02054 Eigenvalues --- 0.02078 0.02130 0.02140 0.02166 0.02953 Eigenvalues --- 0.04317 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20546 Eigenvalues --- 0.22000 0.22178 0.22865 0.24494 0.25000 Eigenvalues --- 0.25000 0.32294 0.34254 0.34378 0.34849 Eigenvalues --- 0.34883 0.34959 0.35055 0.37230 0.37230 Eigenvalues --- 0.37230 0.40742 0.41105 0.44107 0.45323 Eigenvalues --- 0.45985 0.46932 0.56301 1.033751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.51910410D-01 EMin= 2.88266712D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.17391904 RMS(Int)= 0.01665372 Iteration 2 RMS(Cart)= 0.06921031 RMS(Int)= 0.00395797 Iteration 3 RMS(Cart)= 0.00315134 RMS(Int)= 0.00356141 Iteration 4 RMS(Cart)= 0.00007421 RMS(Int)= 0.00356139 Iteration 5 RMS(Cart)= 0.00000295 RMS(Int)= 0.00356139 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00356139 Iteration 1 RMS(Cart)= 0.00097271 RMS(Int)= 0.00010565 Iteration 2 RMS(Cart)= 0.00003415 RMS(Int)= 0.00010742 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00010768 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00010774 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62794 -0.01423 0.00000 -0.00860 -0.00793 2.62001 R2 2.64875 0.03520 0.00000 0.02355 0.02456 2.67331 R3 2.05742 0.00030 0.00000 0.00023 0.00023 2.05765 R4 2.67254 0.02272 0.00000 0.01497 0.01463 2.68717 R5 2.05865 -0.00008 0.00000 -0.00006 -0.00006 2.05859 R6 2.64756 -0.00732 0.00000 -0.00656 -0.00965 2.63791 R7 2.80045 -0.08670 0.00000 -0.06596 -0.06473 2.73571 R8 2.66356 0.02068 0.00000 0.01326 0.01259 2.67615 R9 2.83128 -0.10894 0.00000 -0.08892 -0.09251 2.73877 R10 2.62877 -0.01522 0.00000 -0.00942 -0.00908 2.61969 R11 2.05921 0.00028 0.00000 0.00021 0.00021 2.05943 R12 2.05585 -0.00032 0.00000 -0.00024 -0.00024 2.05561 R13 4.53534 0.06709 0.00000 0.00000 0.00000 4.53534 R14 2.02201 -0.01616 0.00000 -0.01187 -0.01187 2.01014 R15 2.02201 -0.00287 0.00000 -0.00211 -0.00211 2.01990 R16 3.62048 0.02359 0.00000 0.00000 0.00000 3.62048 R17 2.02201 0.04025 0.00000 0.02279 0.02176 2.04376 R18 2.02201 0.00078 0.00000 0.00057 0.00057 2.02258 R19 2.97582 -0.02199 0.00000 -0.01159 -0.01085 2.96497 R20 2.71017 -0.01938 0.00000 -0.00691 -0.00691 2.70326 R21 2.39830 0.11836 0.00000 0.10791 0.10315 2.50145 A1 2.09166 0.00670 0.00000 0.00710 0.00742 2.09909 A2 2.09785 -0.00326 0.00000 -0.00346 -0.00362 2.09423 A3 2.09367 -0.00344 0.00000 -0.00365 -0.00381 2.08986 A4 2.11503 -0.01061 0.00000 -0.01109 -0.01215 2.10287 A5 2.08621 0.00578 0.00000 0.00607 0.00658 2.09279 A6 2.08195 0.00484 0.00000 0.00502 0.00552 2.08747 A7 2.07199 0.00153 0.00000 0.00153 0.00159 2.07358 A8 2.03355 0.04539 0.00000 0.04508 0.04940 2.08295 A9 2.17764 -0.04691 0.00000 -0.04661 -0.05107 2.12657 A10 2.08982 0.01177 0.00000 0.01264 0.01494 2.10477 A11 2.16272 -0.06930 0.00000 -0.07096 -0.08067 2.08205 A12 2.03064 0.05753 0.00000 0.05832 0.06553 2.09617 A13 2.11133 -0.01327 0.00000 -0.01425 -0.01597 2.09536 A14 2.08556 0.00648 0.00000 0.00696 0.00780 2.09336 A15 2.08629 0.00678 0.00000 0.00729 0.00813 2.09443 A16 2.08654 0.00388 0.00000 0.00407 0.00405 2.09059 A17 2.09604 -0.00203 0.00000 -0.00214 -0.00214 2.09390 A18 2.10060 -0.00185 0.00000 -0.00193 -0.00193 2.09867 A19 2.09440 0.00735 0.00000 0.00819 0.00728 2.10167 A20 2.09440 0.00026 0.00000 0.00029 -0.00062 2.09377 A21 2.09440 -0.00761 0.00000 -0.00847 -0.00938 2.08501 A22 2.09440 -0.04348 0.00000 -0.05915 -0.07094 2.02346 A23 2.09440 0.02126 0.00000 0.02903 0.03338 2.12777 A24 2.09440 0.02223 0.00000 0.03011 0.03531 2.12971 A25 2.80895 -0.05689 0.00000 -0.05197 -0.05197 2.75698 A26 1.60852 0.17631 0.00000 0.18614 0.16969 1.77821 A27 1.91442 -0.08607 0.00000 -0.08690 -0.07906 1.83536 D1 -0.00001 0.00016 0.00000 -0.00011 -0.00059 -0.00059 D2 3.14157 0.00722 0.00000 0.01129 0.01039 -3.13123 D3 -3.14159 -0.00316 0.00000 -0.00518 -0.00509 3.13651 D4 -0.00001 0.00390 0.00000 0.00621 0.00589 0.00588 D5 0.00002 -0.00476 0.00000 -0.00760 -0.00722 -0.00720 D6 -3.14157 -0.00107 0.00000 -0.00141 -0.00088 3.14074 D7 -3.14159 -0.00146 0.00000 -0.00254 -0.00273 3.13887 D8 0.00001 0.00224 0.00000 0.00365 0.00361 0.00362 D9 -0.00001 0.00788 0.00000 0.01281 0.01236 0.01235 D10 3.14145 0.01719 0.00000 0.02740 0.02578 -3.11595 D11 -3.14159 0.00083 0.00000 0.00145 0.00142 -3.14017 D12 -0.00012 0.01015 0.00000 0.01603 0.01483 0.01471 D13 0.00002 -0.01124 0.00000 -0.01772 -0.01648 -0.01645 D14 -3.14159 -0.02262 0.00000 -0.03823 -0.03759 3.10401 D15 -3.14143 -0.02140 0.00000 -0.03361 -0.03025 3.11150 D16 0.00014 -0.03277 0.00000 -0.05412 -0.05136 -0.05122 D17 3.14111 -0.05343 0.00000 -0.09259 -0.09170 3.04941 D18 -0.00048 -0.00782 0.00000 -0.01276 -0.01193 -0.01241 D19 -0.00062 -0.04348 0.00000 -0.07702 -0.07786 -0.07847 D20 3.14098 0.00213 0.00000 0.00281 0.00191 -3.14030 D21 -0.00001 0.00685 0.00000 0.01035 0.00890 0.00889 D22 3.14158 0.00045 0.00000 0.00007 -0.00096 3.14062 D23 -3.14159 0.01739 0.00000 0.02935 0.03019 -3.11140 D24 0.00000 0.01098 0.00000 0.01907 0.02033 0.02032 D25 0.00013 -0.03917 0.00000 -0.06509 -0.05907 -0.05894 D26 -3.14147 0.00071 0.00000 0.00608 0.01158 -3.12989 D27 -3.14148 -0.05019 0.00000 -0.08497 -0.08008 3.06163 D28 0.00011 -0.01032 0.00000 -0.01380 -0.00943 -0.00932 D29 -0.00001 0.00128 0.00000 0.00252 0.00312 0.00311 D30 3.14158 -0.00242 0.00000 -0.00369 -0.00324 3.13834 D31 3.14159 0.00769 0.00000 0.01280 0.01299 -3.12861 D32 -0.00001 0.00399 0.00000 0.00659 0.00663 0.00662 D33 -1.85440 0.02358 0.00000 0.05142 0.06054 -1.79387 D34 1.28719 -0.01629 0.00000 -0.01975 -0.01019 1.27700 D35 2.07913 0.01258 0.00000 0.02050 0.02050 2.09963 D36 2.12428 -0.02221 0.00000 -0.04798 -0.05134 2.07294 Item Value Threshold Converged? Maximum Force 0.171951 0.000450 NO RMS Force 0.036619 0.000300 NO Maximum Displacement 1.117583 0.001800 NO RMS Displacement 0.233173 0.001200 NO Predicted change in Energy=-1.033091D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.142754 -1.385356 -0.068750 2 6 0 -1.816955 -1.779765 -0.163335 3 6 0 -0.781595 -0.810551 -0.266811 4 6 0 -1.123585 0.542788 -0.256274 5 6 0 -2.478907 0.943020 -0.164532 6 6 0 -3.480082 -0.011516 -0.073480 7 1 0 -3.929489 -2.134470 0.005365 8 1 0 -1.564587 -2.839473 -0.168894 9 6 0 0.591541 -1.250375 -0.396505 10 6 0 -0.073488 1.540011 -0.313749 11 1 0 -2.733800 2.002561 -0.156267 12 1 0 -4.521913 0.292502 0.000171 13 16 0 1.675172 -0.099187 1.409184 14 8 0 1.374464 1.363746 0.928403 15 8 0 2.443038 -1.203171 1.896970 16 1 0 1.370188 -0.544126 -0.559053 17 1 0 0.819346 -2.294685 -0.402229 18 1 0 0.939496 1.161249 -0.305291 19 1 0 -0.287496 2.588575 -0.297492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386452 0.000000 3 C 2.438176 1.421989 0.000000 4 C 2.798205 2.425624 1.395921 0.000000 5 C 2.423056 2.802095 2.442609 1.416157 0.000000 6 C 1.414655 2.429150 2.820934 2.427704 1.386283 7 H 1.088860 2.148738 3.425796 3.887064 3.406464 8 H 2.148278 1.089359 2.176969 3.412010 3.891433 9 C 3.751081 2.476989 1.447677 2.485308 3.780535 10 C 4.247139 3.752760 2.455353 1.449296 2.482882 11 H 3.413632 3.891868 3.425919 2.175713 1.089801 12 H 2.173025 3.411425 3.908706 3.417169 2.150389 13 S 5.201051 4.182356 3.057891 3.319476 4.562801 14 O 5.381184 4.610717 3.287050 2.884039 4.027405 15 O 5.924384 4.767060 3.903121 4.517259 5.751649 16 H 4.616786 3.441115 2.187820 2.737144 4.145212 17 H 4.078766 2.696720 2.187237 3.442026 4.627927 18 H 4.817252 4.033328 2.617561 2.154344 3.428253 19 H 4.898669 4.630296 3.434987 2.210427 2.743687 6 7 8 9 10 6 C 0.000000 7 H 2.171432 0.000000 8 H 3.416953 2.473895 0.000000 9 C 4.268165 4.624158 2.688109 0.000000 10 C 3.750979 5.335953 4.628633 2.869732 0.000000 11 H 2.149487 4.309388 4.981216 4.658025 2.704812 12 H 1.087779 2.498237 4.310874 5.355860 4.630692 13 S 5.364944 6.125791 4.527200 2.400000 2.951826 14 O 5.144097 6.420393 5.244916 3.033476 1.915875 15 O 6.355003 6.712272 4.796493 2.947931 4.329576 16 H 4.903526 5.561864 3.746165 1.063720 2.547155 17 H 4.879141 4.768987 2.456497 1.068884 3.938258 18 H 4.578404 5.887724 4.721739 2.438303 1.081513 19 H 4.123501 5.971851 5.577743 3.939549 1.070304 11 12 13 14 15 11 H 0.000000 12 H 2.479138 0.000000 13 S 5.129036 6.367307 0.000000 14 O 4.296793 6.064359 1.568996 0.000000 15 O 6.425897 7.371935 1.430501 2.944322 0.000000 16 H 4.846706 5.977418 2.040819 2.419198 2.759963 17 H 5.581368 5.948489 2.972182 3.932284 3.018956 18 H 3.771355 5.538503 2.251520 1.323709 3.563856 19 H 2.519476 4.826059 3.740170 2.401070 5.162249 16 17 18 19 16 H 0.000000 17 H 1.841868 0.000000 18 H 1.777130 3.459380 0.000000 19 H 3.553892 5.008224 1.882241 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 2.901756 -1.095096 -0.354637 2 6 0 1.687389 -1.514570 0.166519 3 6 0 0.683829 -0.567378 0.509664 4 6 0 0.938401 0.788756 0.298271 5 6 0 2.181447 1.215037 -0.229575 6 6 0 3.155452 0.282619 -0.551586 7 1 0 3.666320 -1.827049 -0.610184 8 1 0 1.501928 -2.576292 0.324803 9 6 0 -0.562776 -1.030381 1.081828 10 6 0 -0.094439 1.759608 0.600177 11 1 0 2.368507 2.276431 -0.391185 12 1 0 4.110218 0.606413 -0.960050 13 16 0 -2.195806 -0.063235 -0.387132 14 8 0 -1.838242 1.442187 -0.127129 15 8 0 -3.018400 -1.223843 -0.537672 16 1 0 -1.290880 -0.333503 1.422013 17 1 0 -0.725569 -2.076111 1.231696 18 1 0 -1.042682 1.355225 0.927256 19 1 0 0.051831 2.808333 0.444191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9941619 0.6548917 0.5396878 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 334.7985751131 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999371 0.032719 -0.000325 0.013646 Ang= 4.06 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) = 0.105257295087 A.U. after 20 cycles NFock= 19 Conv=0.44D-08 -V/T= 1.0031 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 0.022084722 -0.019276079 -0.001623650 2 6 -0.034017548 -0.009350148 0.003133204 3 6 0.072255125 -0.045263405 -0.012670153 4 6 0.046252761 0.072870560 0.003318766 5 6 -0.034403454 -0.008490473 0.004235418 6 6 0.008085760 0.027224277 -0.001168319 7 1 -0.000699744 0.000512493 0.000104437 8 1 0.000820484 0.000817235 0.000096650 9 6 -0.054941874 0.022558382 0.027459223 10 6 -0.075641782 -0.025645510 -0.012460832 11 1 0.001164902 -0.000193527 -0.000413295 12 1 0.000084904 -0.001026621 -0.000289815 13 16 0.000899289 0.021382745 0.018433275 14 8 0.040032252 -0.060716362 0.098934274 15 8 -0.008765183 0.025640458 -0.007691900 16 1 0.004926233 -0.004060061 -0.030607980 17 1 0.002892856 -0.000273287 -0.000478915 18 1 0.007713899 0.002335346 -0.090456955 19 1 0.001256398 0.000953977 0.002146568 ------------------------------------------------------------------- Cartesian Forces: Max 0.098934274 RMS 0.031293324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.077401125 RMS 0.018212656 Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.86D-02 DEPred=-1.03D-01 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D-01 1.0698D+00 Trust test= 7.61D-01 RLast= 3.57D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00691 0.00744 0.01017 0.01128 Eigenvalues --- 0.01602 0.01679 0.02020 0.02039 0.02069 Eigenvalues --- 0.02093 0.02130 0.02153 0.02166 0.02969 Eigenvalues --- 0.05839 0.15953 0.15983 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.18210 0.18864 Eigenvalues --- 0.22000 0.22602 0.24480 0.24827 0.24962 Eigenvalues --- 0.30287 0.33588 0.34578 0.34847 0.34882 Eigenvalues --- 0.34959 0.35055 0.35982 0.37230 0.37230 Eigenvalues --- 0.38621 0.40817 0.43566 0.44251 0.45987 Eigenvalues --- 0.46803 0.53483 0.69926 1.037411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.43824358D-02 EMin= 2.48199494D-03 Quartic linear search produced a step of 1.07176. Iteration 1 RMS(Cart)= 0.23635738 RMS(Int)= 0.03992397 Iteration 2 RMS(Cart)= 0.13335242 RMS(Int)= 0.00892749 Iteration 3 RMS(Cart)= 0.00902150 RMS(Int)= 0.00384328 Iteration 4 RMS(Cart)= 0.00007512 RMS(Int)= 0.00384315 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00384315 Iteration 1 RMS(Cart)= 0.00229974 RMS(Int)= 0.00045936 Iteration 2 RMS(Cart)= 0.00047887 RMS(Int)= 0.00049613 Iteration 3 RMS(Cart)= 0.00010165 RMS(Int)= 0.00051246 Iteration 4 RMS(Cart)= 0.00002162 RMS(Int)= 0.00051626 Iteration 5 RMS(Cart)= 0.00000460 RMS(Int)= 0.00051708 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00051726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62001 -0.01472 -0.00850 -0.03788 -0.04644 2.57357 R2 2.67331 0.02039 0.02633 0.01337 0.03968 2.71299 R3 2.05765 0.00016 0.00025 0.00019 0.00043 2.05808 R4 2.68717 0.01827 0.01568 0.03924 0.05487 2.74204 R5 2.05859 -0.00061 -0.00006 -0.00267 -0.00274 2.05585 R6 2.63791 0.03061 -0.01034 0.14481 0.13390 2.77180 R7 2.73571 -0.04688 -0.06938 -0.06495 -0.13466 2.60105 R8 2.67615 0.01794 0.01349 0.04255 0.05611 2.73226 R9 2.73877 -0.05900 -0.09915 -0.05482 -0.15448 2.58430 R10 2.61969 -0.01482 -0.00973 -0.03507 -0.04475 2.57495 R11 2.05943 -0.00046 0.00023 -0.00268 -0.00245 2.05698 R12 2.05561 -0.00039 -0.00026 -0.00120 -0.00147 2.05414 R13 4.53534 0.01409 0.00000 0.00000 0.00000 4.53534 R14 2.01014 0.00559 -0.01272 0.05334 0.04062 2.05076 R15 2.01990 0.00089 -0.00226 0.00901 0.00675 2.02664 R16 3.62048 0.02419 0.00000 0.00000 0.00000 3.62048 R17 2.04376 0.01978 0.02332 0.00421 0.03460 2.07837 R18 2.02258 0.00072 0.00062 0.00178 0.00239 2.02497 R19 2.96497 -0.04023 -0.01163 -0.09967 -0.11114 2.85383 R20 2.70326 -0.02712 -0.00741 -0.03419 -0.04159 2.66167 R21 2.50145 0.07740 0.11055 0.23395 0.35247 2.85392 A1 2.09909 0.00700 0.00796 0.01208 0.01979 2.11888 A2 2.09423 -0.00262 -0.00388 0.00097 -0.00280 2.09143 A3 2.08986 -0.00438 -0.00409 -0.01304 -0.01700 2.07286 A4 2.10287 -0.00202 -0.01302 0.02084 0.00744 2.11031 A5 2.09279 0.00199 0.00705 -0.00386 0.00326 2.09605 A6 2.08747 0.00001 0.00591 -0.01707 -0.01110 2.07637 A7 2.07358 -0.00575 0.00171 -0.02809 -0.02615 2.04744 A8 2.08295 0.01295 0.05294 -0.06719 -0.01377 2.06918 A9 2.12657 -0.00720 -0.05474 0.09552 0.03998 2.16655 A10 2.10477 -0.00095 0.01601 -0.04031 -0.02445 2.08032 A11 2.08205 -0.02150 -0.08645 0.10152 0.01295 2.09500 A12 2.09617 0.02231 0.07023 -0.06202 0.00832 2.10449 A13 2.09536 -0.00337 -0.01712 0.02541 0.00820 2.10356 A14 2.09336 0.00056 0.00836 -0.02146 -0.01312 2.08024 A15 2.09443 0.00280 0.00872 -0.00398 0.00470 2.09912 A16 2.09059 0.00505 0.00434 0.00978 0.01394 2.10453 A17 2.09390 -0.00351 -0.00229 -0.01271 -0.01498 2.07893 A18 2.09867 -0.00155 -0.00207 0.00288 0.00083 2.09950 A19 2.10167 0.00658 0.00780 0.03122 0.02676 2.12844 A20 2.09377 -0.00132 -0.00067 -0.01171 -0.02469 2.06908 A21 2.08501 -0.00700 -0.01006 -0.03386 -0.05702 2.02799 A22 2.02346 -0.02585 -0.07603 0.03820 -0.04775 1.97571 A23 2.12777 0.01293 0.03577 -0.01217 0.01464 2.14241 A24 2.12971 0.01162 0.03785 -0.03565 -0.00520 2.12451 A25 2.75698 -0.02024 -0.05570 0.01239 -0.04331 2.71366 A26 1.77821 0.04333 0.18187 -0.02144 0.15555 1.93376 A27 1.83536 -0.04069 -0.08473 -0.14623 -0.21030 1.62506 D1 -0.00059 -0.00115 -0.00063 -0.01106 -0.01227 -0.01286 D2 -3.13123 0.00118 0.01114 -0.00129 0.00963 -3.12160 D3 3.13651 -0.00143 -0.00545 -0.00862 -0.01457 3.12194 D4 0.00588 0.00090 0.00632 0.00115 0.00732 0.01320 D5 -0.00720 -0.00154 -0.00774 -0.00726 -0.01536 -0.02256 D6 3.14074 0.00033 -0.00094 0.00207 0.00105 -3.14140 D7 3.13887 -0.00126 -0.00293 -0.00974 -0.01312 3.12575 D8 0.00362 0.00061 0.00387 -0.00040 0.00329 0.00691 D9 0.01235 0.00341 0.01325 0.02369 0.03680 0.04915 D10 -3.11595 0.00360 0.02763 0.00275 0.03051 -3.08545 D11 -3.14017 0.00110 0.00152 0.01403 0.01523 -3.12494 D12 0.01471 0.00129 0.01590 -0.00691 0.00894 0.02366 D13 -0.01645 -0.00317 -0.01766 -0.01835 -0.03555 -0.05200 D14 3.10401 -0.01067 -0.04029 -0.06280 -0.10202 3.00199 D15 3.11150 -0.00321 -0.03242 0.00181 -0.02934 3.08216 D16 -0.05122 -0.01071 -0.05505 -0.04263 -0.09581 -0.14703 D17 3.04941 -0.02586 -0.09828 -0.18082 -0.27689 2.77252 D18 -0.01241 -0.00016 -0.01279 0.02992 0.01538 0.00297 D19 -0.07847 -0.02568 -0.08344 -0.20139 -0.28309 -0.36156 D20 -3.14030 0.00002 0.00205 0.00935 0.00919 -3.13111 D21 0.00889 0.00064 0.00954 0.00101 0.01044 0.01932 D22 3.14062 -0.00116 -0.00103 -0.00314 -0.00448 3.13613 D23 -3.11140 0.00873 0.03235 0.04384 0.07723 -3.03418 D24 0.02032 0.00693 0.02178 0.03969 0.06231 0.08263 D25 -0.05894 -0.00658 -0.06331 -0.02550 -0.08584 -0.14478 D26 -3.12989 0.01343 0.01241 0.12691 0.14144 -2.98844 D27 3.06163 -0.01432 -0.08582 -0.06947 -0.15365 2.90797 D28 -0.00932 0.00569 -0.01011 0.08294 0.07363 0.06431 D29 0.00311 0.00172 0.00334 0.01193 0.01539 0.01851 D30 3.13834 -0.00016 -0.00347 0.00251 -0.00127 3.13707 D31 -3.12861 0.00354 0.01392 0.01619 0.03057 -3.09803 D32 0.00662 0.00165 0.00710 0.00676 0.01391 0.02053 D33 -1.79387 0.03458 0.06488 0.32953 0.39603 -1.39783 D34 1.27700 0.01461 -0.01092 0.17798 0.17228 1.44927 D35 2.09963 0.00147 0.02197 -0.05282 -0.03085 2.06878 D36 2.07294 -0.01386 -0.05503 -0.05261 -0.10841 1.96453 Item Value Threshold Converged? Maximum Force 0.070233 0.000450 NO RMS Force 0.018105 0.000300 NO Maximum Displacement 1.723730 0.001800 NO RMS Displacement 0.355672 0.001200 NO Predicted change in Energy=-6.017023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.905777 -1.375807 0.124243 2 6 0 -1.612944 -1.750891 -0.082145 3 6 0 -0.589377 -0.766133 -0.378848 4 6 0 -0.993286 0.643926 -0.383321 5 6 0 -2.381768 0.980495 -0.161251 6 6 0 -3.302034 0.003096 0.072174 7 1 0 -3.663222 -2.131474 0.327614 8 1 0 -1.339565 -2.803573 -0.056189 9 6 0 0.687903 -1.204518 -0.645114 10 6 0 -0.048251 1.626310 -0.492980 11 1 0 -2.680550 2.027189 -0.159478 12 1 0 -4.344196 0.260694 0.242816 13 16 0 0.988748 -0.270004 1.544903 14 8 0 0.940705 1.166762 1.082253 15 8 0 1.530880 -1.382033 2.218206 16 1 0 1.402543 -0.595165 -1.188867 17 1 0 0.882091 -2.259088 -0.626859 18 1 0 0.981611 1.246284 -0.425328 19 1 0 -0.274918 2.665709 -0.364397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361874 0.000000 3 C 2.447552 1.451024 0.000000 4 C 2.827466 2.491953 1.466775 0.000000 5 C 2.430690 2.838630 2.512115 1.445848 0.000000 6 C 1.435654 2.439940 2.855458 2.438945 1.362602 7 H 1.089089 2.125179 3.436825 3.916227 3.400803 8 H 2.126991 1.087910 2.195006 3.480254 3.926372 9 C 3.679102 2.430917 1.376418 2.512306 3.798854 10 C 4.190361 3.744667 2.455530 1.367550 2.443854 11 H 3.422223 3.926787 3.496252 2.193259 1.088505 12 H 2.182027 3.407610 3.942017 3.430380 2.128968 13 S 4.290502 3.407215 2.537211 2.912349 3.979333 14 O 4.709338 4.048413 2.865668 2.482254 3.552439 15 O 4.905981 3.912966 3.408741 4.152574 5.152880 16 H 4.571136 3.413751 2.157106 2.815004 4.226075 17 H 3.961349 2.603877 2.110839 3.464655 4.622171 18 H 4.721142 3.979014 2.553427 2.065143 3.384184 19 H 4.847066 4.623455 3.446249 2.145697 2.705556 6 7 8 9 10 6 C 0.000000 7 H 2.179930 0.000000 8 H 3.427119 2.449164 0.000000 9 C 4.229945 4.553870 2.648478 0.000000 10 C 3.679854 5.278477 4.634882 2.928934 0.000000 11 H 2.129991 4.300858 5.014496 4.693214 2.683454 12 H 1.087004 2.488651 4.301969 5.315758 4.567432 13 S 4.544703 5.156325 3.795195 2.400000 2.970579 14 O 4.513891 5.713491 4.717970 2.944601 1.915875 15 O 5.466360 5.578054 3.928499 2.990105 4.346759 16 H 4.907258 5.506536 3.698537 1.085214 2.742994 17 H 4.807600 4.646199 2.357516 1.072454 3.997471 18 H 4.488055 5.792292 4.682463 2.478105 1.099824 19 H 4.055063 5.913751 5.580458 3.998061 1.071570 11 12 13 14 15 11 H 0.000000 12 H 2.459687 0.000000 13 S 4.652501 5.515194 0.000000 14 O 3.923738 5.427319 1.510182 0.000000 15 O 5.917121 6.412272 1.408493 2.852202 0.000000 16 H 4.960649 5.983913 2.783964 2.911300 3.499112 17 H 5.593123 5.866831 2.946927 3.828961 3.047055 18 H 3.753919 5.457290 2.486160 1.510230 3.768026 19 H 2.497352 4.765693 3.722995 2.411924 5.129811 16 17 18 19 16 H 0.000000 17 H 1.831765 0.000000 18 H 2.037428 3.512571 0.000000 19 H 3.758580 5.065686 1.896666 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 2.368030 -1.306764 -0.343794 2 6 0 1.225430 -1.523275 0.364930 3 6 0 0.395797 -0.414581 0.798494 4 6 0 0.805111 0.932864 0.388271 5 6 0 2.030673 1.100344 -0.360344 6 6 0 2.786454 0.019131 -0.701603 7 1 0 2.987141 -2.150791 -0.644516 8 1 0 0.938121 -2.535674 0.640702 9 6 0 -0.712333 -0.684085 1.569170 10 6 0 -0.017733 1.999542 0.623475 11 1 0 2.331724 2.099763 -0.669171 12 1 0 3.705030 0.149026 -1.268103 13 16 0 -1.752369 -0.123673 -0.519912 14 8 0 -1.511995 1.361750 -0.391896 15 8 0 -2.522340 -1.283455 -0.734166 16 1 0 -1.173515 0.072147 2.196158 17 1 0 -0.922950 -1.704046 1.825054 18 1 0 -1.012217 1.706855 0.990826 19 1 0 0.170671 2.976071 0.224530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6765576 0.8445354 0.6935161 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 342.6077879339 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997695 0.061854 0.016847 0.022257 Ang= 7.78 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) = 0.516982835560E-01 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 1.0015 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 0.005576616 -0.007659471 -0.001315697 2 6 -0.013167583 0.000621018 0.003834208 3 6 -0.007089424 -0.000069551 -0.016417437 4 6 -0.012593997 -0.005989768 -0.010022392 5 6 -0.009154468 -0.009235784 0.000642034 6 6 -0.000099729 0.010182443 0.001114169 7 1 -0.002232748 0.000674123 0.000231604 8 1 0.002147749 0.000109717 0.000239195 9 6 -0.013691498 0.010784560 -0.001034045 10 6 -0.008946022 -0.004219468 0.003749418 11 1 0.002069506 0.000971862 -0.001601616 12 1 -0.001048646 -0.001912989 0.000014015 13 16 0.009947104 0.030991528 0.001701851 14 8 0.014370238 -0.052190099 0.078123635 15 8 0.001057627 0.009193428 -0.001915969 16 1 0.002398096 -0.002692440 0.006003515 17 1 0.008068373 -0.003705795 0.000947181 18 1 0.019258743 0.020191821 -0.059542808 19 1 0.003130063 0.003954864 -0.004750862 ------------------------------------------------------------------- Cartesian Forces: Max 0.078123635 RMS 0.016907683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.060972695 RMS 0.014026348 Search for a local minimum. Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.36D-02 DEPred=-6.02D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 8.63D-01 DXNew= 8.4853D-01 2.5888D+00 Trust test= 8.90D-01 RLast= 8.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00726 0.00947 0.01147 0.01574 Eigenvalues --- 0.01610 0.01705 0.02030 0.02050 0.02078 Eigenvalues --- 0.02126 0.02132 0.02167 0.02347 0.02982 Eigenvalues --- 0.07308 0.15041 0.15879 0.15992 0.15994 Eigenvalues --- 0.15997 0.16000 0.16025 0.16664 0.21997 Eigenvalues --- 0.22119 0.23036 0.24507 0.24898 0.26085 Eigenvalues --- 0.30669 0.32949 0.34850 0.34884 0.34957 Eigenvalues --- 0.35055 0.35689 0.37083 0.37230 0.37568 Eigenvalues --- 0.40309 0.40912 0.43759 0.44644 0.46035 Eigenvalues --- 0.46852 0.50858 0.66221 1.035241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.52932426D-02 EMin= 2.29818987D-03 Quartic linear search produced a step of -0.09588. Iteration 1 RMS(Cart)= 0.21599798 RMS(Int)= 0.03900240 Iteration 2 RMS(Cart)= 0.10923122 RMS(Int)= 0.00983235 Iteration 3 RMS(Cart)= 0.01117640 RMS(Int)= 0.00578455 Iteration 4 RMS(Cart)= 0.00010314 RMS(Int)= 0.00578333 Iteration 5 RMS(Cart)= 0.00000301 RMS(Int)= 0.00578333 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00578333 Iteration 1 RMS(Cart)= 0.00188483 RMS(Int)= 0.00024652 Iteration 2 RMS(Cart)= 0.00019795 RMS(Int)= 0.00025720 Iteration 3 RMS(Cart)= 0.00003644 RMS(Int)= 0.00026083 Iteration 4 RMS(Cart)= 0.00000700 RMS(Int)= 0.00026157 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00026171 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.00026174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57357 -0.00447 0.00445 -0.03588 -0.03066 2.54291 R2 2.71299 0.00304 -0.00380 0.04306 0.04031 2.75330 R3 2.05808 0.00113 -0.00004 0.00259 0.00255 2.06063 R4 2.74204 0.00808 -0.00526 0.05132 0.04585 2.78789 R5 2.05585 0.00044 0.00026 -0.00052 -0.00026 2.05559 R6 2.77180 -0.01066 -0.01284 0.04379 0.02783 2.79964 R7 2.60105 -0.00792 0.01291 -0.12967 -0.11435 2.48670 R8 2.73226 0.00729 -0.00538 0.04893 0.04280 2.77506 R9 2.58430 0.02732 0.01481 -0.08574 -0.07597 2.50833 R10 2.57495 -0.00254 0.00429 -0.03303 -0.02840 2.54654 R11 2.05698 0.00036 0.00023 -0.00033 -0.00009 2.05688 R12 2.05414 0.00055 0.00014 0.00019 0.00033 2.05447 R13 4.53534 0.01297 0.00000 0.00000 0.00000 4.53534 R14 2.05076 -0.00294 -0.00389 0.00584 0.00195 2.05271 R15 2.02664 0.00512 -0.00065 0.01128 0.01063 2.03728 R16 3.62048 0.04916 0.00000 0.00000 0.00000 3.62048 R17 2.07837 0.00927 -0.00332 0.04083 0.03777 2.11614 R18 2.02497 0.00260 -0.00023 0.00644 0.00621 2.03118 R19 2.85383 -0.03682 0.01066 -0.11293 -0.10396 2.74988 R20 2.66167 -0.00777 0.00399 -0.03304 -0.02904 2.63262 R21 2.85392 0.02593 -0.03380 0.29063 0.25312 3.10704 A1 2.11888 -0.00317 -0.00190 0.00701 0.00541 2.12428 A2 2.09143 0.00370 0.00027 0.00722 0.00729 2.09871 A3 2.07286 -0.00051 0.00163 -0.01414 -0.01272 2.06014 A4 2.11031 0.00139 -0.00071 -0.00120 -0.00267 2.10765 A5 2.09605 0.00150 -0.00031 0.01201 0.01212 2.10817 A6 2.07637 -0.00283 0.00106 -0.01058 -0.00919 2.06718 A7 2.04744 0.00445 0.00251 -0.00057 0.00140 2.04884 A8 2.06918 0.00972 0.00132 0.05535 0.05971 2.12888 A9 2.16655 -0.01411 -0.00383 -0.05429 -0.06337 2.10318 A10 2.08032 -0.00756 0.00234 -0.02196 -0.01660 2.06372 A11 2.09500 0.01002 -0.00124 -0.02604 -0.04097 2.05403 A12 2.10449 -0.00245 -0.00080 0.04571 0.05529 2.15978 A13 2.10356 0.00645 -0.00079 0.01019 0.00740 2.11096 A14 2.08024 -0.00582 0.00126 -0.01831 -0.01608 2.06416 A15 2.09912 -0.00058 -0.00045 0.00837 0.00890 2.10802 A16 2.10453 -0.00148 -0.00134 0.00638 0.00488 2.10941 A17 2.07893 -0.00139 0.00144 -0.01437 -0.01287 2.06606 A18 2.09950 0.00289 -0.00008 0.00796 0.00798 2.10748 A19 2.12844 0.00217 -0.00257 0.02820 0.02660 2.15504 A20 2.06908 0.00766 0.00237 0.02016 0.02350 2.09258 A21 2.02799 -0.00667 0.00547 -0.05169 -0.04519 1.98280 A22 1.97571 0.06097 0.00458 0.16465 0.14471 2.12041 A23 2.14241 -0.02350 -0.00140 -0.03687 -0.04247 2.09994 A24 2.12451 -0.02816 0.00050 -0.05933 -0.06229 2.06223 A25 2.71366 -0.01432 0.00415 -0.09567 -0.09152 2.62214 A26 1.93376 0.00394 -0.01492 0.20388 0.16921 2.10297 A27 1.62506 0.01357 0.02016 -0.16097 -0.13220 1.49286 D1 -0.01286 -0.00147 0.00118 -0.01965 -0.01989 -0.03275 D2 -3.12160 -0.00376 -0.00092 -0.02777 -0.03161 3.12998 D3 3.12194 0.00043 0.00140 -0.00435 -0.00254 3.11940 D4 0.01320 -0.00186 -0.00070 -0.01246 -0.01426 -0.00105 D5 -0.02256 0.00177 0.00147 0.00667 0.00927 -0.01330 D6 -3.14140 0.00081 -0.00010 0.00811 0.00941 -3.13199 D7 3.12575 -0.00013 0.00126 -0.00855 -0.00779 3.11796 D8 0.00691 -0.00110 -0.00032 -0.00712 -0.00764 -0.00073 D9 0.04915 -0.00045 -0.00353 0.01354 0.00946 0.05860 D10 -3.08545 -0.00873 -0.00293 -0.06071 -0.06985 3.12789 D11 -3.12494 0.00189 -0.00146 0.02198 0.02130 -3.10364 D12 0.02366 -0.00638 -0.00086 -0.05226 -0.05801 -0.03435 D13 -0.05200 0.00272 0.00341 0.00504 0.01104 -0.04096 D14 3.00199 0.00275 0.00978 -0.02237 -0.01106 2.99093 D15 3.08216 0.01161 0.00281 0.08432 0.08965 -3.11137 D16 -0.14703 0.01164 0.00919 0.05691 0.06755 -0.07948 D17 2.77252 0.00972 0.02655 -0.01715 0.01058 2.78310 D18 0.00297 0.00125 -0.00148 0.00404 0.00404 0.00701 D19 -0.36156 0.00075 0.02714 -0.09713 -0.07145 -0.43301 D20 -3.13111 -0.00772 -0.00088 -0.07593 -0.07799 3.07409 D21 0.01932 -0.00263 -0.00100 -0.01728 -0.02148 -0.00215 D22 3.13613 -0.00015 0.00043 -0.00557 -0.00710 3.12903 D23 -3.03418 -0.00330 -0.00741 0.01400 0.00728 -3.02689 D24 0.08263 -0.00082 -0.00597 0.02571 0.02166 0.10429 D25 -0.14478 0.03028 0.00823 0.28500 0.30409 0.15931 D26 -2.98844 0.00065 -0.01356 0.04784 0.04432 -2.94412 D27 2.90797 0.03006 0.01473 0.25370 0.27667 -3.09854 D28 0.06431 0.00044 -0.00706 0.01655 0.01691 0.08122 D29 0.01851 0.00043 -0.00148 0.01176 0.01188 0.03039 D30 3.13707 0.00135 0.00012 0.01002 0.01146 -3.13465 D31 -3.09803 -0.00200 -0.00293 0.00031 -0.00250 -3.10053 D32 0.02053 -0.00108 -0.00133 -0.00144 -0.00292 0.01761 D33 -1.39783 -0.01290 -0.03797 -0.02313 -0.04064 -1.43847 D34 1.44927 0.01706 -0.01652 0.21504 0.21648 1.66576 D35 2.06878 0.00017 0.00296 0.01083 0.01379 2.08257 D36 1.96453 0.03972 0.01039 0.42307 0.41957 2.38410 Item Value Threshold Converged? Maximum Force 0.060304 0.000450 NO RMS Force 0.012722 0.000300 NO Maximum Displacement 1.930176 0.001800 NO RMS Displacement 0.310891 0.001200 NO Predicted change in Energy=-5.474912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.063744 -1.368729 -0.036915 2 6 0 -1.785252 -1.771387 -0.155662 3 6 0 -0.702138 -0.791963 -0.365583 4 6 0 -1.070778 0.642941 -0.362672 5 6 0 -2.487437 0.996135 -0.205130 6 6 0 -3.428726 0.041430 -0.069231 7 1 0 -3.860160 -2.101358 0.097354 8 1 0 -1.528463 -2.827770 -0.118710 9 6 0 0.557615 -1.157735 -0.469700 10 6 0 -0.085927 1.532762 -0.374766 11 1 0 -2.757339 2.050501 -0.190977 12 1 0 -4.477370 0.306387 0.040761 13 16 0 1.598354 -0.366481 1.542955 14 8 0 0.985562 0.864126 1.065864 15 8 0 2.552285 -1.020413 2.319602 16 1 0 1.323934 -0.542281 -0.932191 17 1 0 0.820994 -2.201333 -0.408091 18 1 0 0.978342 1.225176 -0.538163 19 1 0 -0.291156 2.571770 -0.191315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345651 0.000000 3 C 2.453133 1.475287 0.000000 4 C 2.850412 2.526323 1.481504 0.000000 5 C 2.439878 2.855641 2.531864 1.468499 0.000000 6 C 1.456985 2.448425 2.866470 2.451091 1.347573 7 H 1.090437 2.116162 3.449917 3.939982 3.401519 8 H 2.119571 1.087774 2.210942 3.509249 3.943266 9 C 3.653226 2.442174 1.315905 2.430134 3.739184 10 C 4.171353 3.721977 2.405026 1.327350 2.466576 11 H 3.436387 3.943733 3.511971 2.203451 1.088456 12 H 2.193259 3.406350 3.952703 3.446868 2.120388 13 S 5.023509 4.038297 3.019241 3.431415 4.648248 14 O 4.753803 4.014407 2.764056 2.513597 3.700618 15 O 6.100351 5.050259 4.225361 4.804989 5.986613 16 H 4.553708 3.432308 2.118574 2.731985 4.173954 17 H 3.990262 2.653505 2.075587 3.416249 4.605509 18 H 4.828877 4.094283 2.631093 2.137449 3.489269 19 H 4.820645 4.593104 3.393225 2.087476 2.703048 6 7 8 9 10 6 C 0.000000 7 H 2.192129 0.000000 8 H 3.441767 2.451769 0.000000 9 C 4.182020 4.552879 2.695167 0.000000 10 C 3.673108 5.260661 4.600077 2.768020 0.000000 11 H 2.121780 4.305495 5.031192 4.621621 2.727319 12 H 1.087177 2.486240 4.306324 5.268329 4.578365 13 S 5.295004 5.907193 4.312314 2.400000 3.181443 14 O 4.631545 5.763084 4.620999 2.574688 1.915875 15 O 6.527368 6.872138 5.085706 3.431876 4.553953 16 H 4.865511 5.510491 3.744513 1.086245 2.569870 17 H 4.817150 4.709423 2.448695 1.078082 3.842796 18 H 4.587309 5.905998 4.783972 2.420737 1.119811 19 H 4.032601 5.887211 5.539967 3.834987 1.074854 11 12 13 14 15 11 H 0.000000 12 H 2.460517 0.000000 13 S 5.274502 6.294740 0.000000 14 O 4.122674 5.586191 1.455171 0.000000 15 O 6.627641 7.507966 1.393123 2.752811 0.000000 16 H 4.891697 5.943231 2.496510 2.466719 3.508791 17 H 5.561447 5.879012 2.788826 3.405388 3.439803 18 H 3.841485 5.562744 2.692367 1.644175 3.960655 19 H 2.520670 4.765522 3.900162 2.475188 5.224332 16 17 18 19 16 H 0.000000 17 H 1.811100 0.000000 18 H 1.843529 3.432586 0.000000 19 H 3.585349 4.905750 1.882882 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 2.692960 -1.276963 -0.392261 2 6 0 1.531873 -1.571726 0.220738 3 6 0 0.622930 -0.500311 0.670588 4 6 0 1.004394 0.895410 0.352311 5 6 0 2.279147 1.126977 -0.338971 6 6 0 3.082986 0.098408 -0.673401 7 1 0 3.368180 -2.074891 -0.702810 8 1 0 1.250637 -2.604651 0.413673 9 6 0 -0.524931 -0.761474 1.258649 10 6 0 0.113747 1.849004 0.595755 11 1 0 2.554227 2.151285 -0.583632 12 1 0 4.029059 0.274039 -1.179419 13 16 0 -2.196834 -0.126736 -0.341928 14 8 0 -1.420838 1.102442 -0.275035 15 8 0 -3.383107 -0.793275 -0.640717 16 1 0 -1.057456 -0.045345 1.877926 17 1 0 -0.820819 -1.783998 1.429403 18 1 0 -0.828889 1.638170 1.162291 19 1 0 0.267330 2.843875 0.218988 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0605211 0.6480434 0.5584692 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 336.8204002879 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999075 -0.031932 -0.025476 0.013412 Ang= -4.93 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) = 0.330767551763E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0010 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 -0.007801585 0.003008394 0.000798371 2 6 0.006658532 0.005252564 0.000147929 3 6 -0.064917080 0.017614583 0.004562340 4 6 -0.038897235 -0.038080162 -0.000839823 5 6 0.008436805 -0.001123186 -0.000910554 6 6 -0.002741275 -0.005688646 0.001727798 7 1 -0.001908112 0.001782281 -0.000159054 8 1 0.002622161 0.000707763 -0.000556832 9 6 0.052227062 -0.035661126 -0.016938616 10 6 0.021787871 0.032958967 -0.011458331 11 1 0.002422957 0.000874877 -0.001242303 12 1 -0.001124508 -0.002214282 -0.000161356 13 16 -0.021603763 0.018989711 -0.009567036 14 8 0.032828847 -0.016439390 0.064842773 15 8 0.005345766 -0.001034394 0.003546566 16 1 0.001955971 -0.000760282 -0.000151487 17 1 0.005794963 -0.004715477 -0.001097902 18 1 -0.007210467 0.018296284 -0.031581309 19 1 0.006123090 0.006231523 -0.000961175 ------------------------------------------------------------------- Cartesian Forces: Max 0.064917080 RMS 0.019561744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.074046487 RMS 0.013509867 Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.86D-02 DEPred=-5.47D-02 R= 3.40D-01 Trust test= 3.40D-01 RLast= 7.97D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00699 0.01025 0.01298 0.01572 Eigenvalues --- 0.01632 0.01850 0.02033 0.02053 0.02080 Eigenvalues --- 0.02129 0.02133 0.02168 0.02975 0.04386 Eigenvalues --- 0.07629 0.14358 0.15992 0.15996 0.15997 Eigenvalues --- 0.15999 0.15999 0.16028 0.16540 0.21989 Eigenvalues --- 0.22378 0.22635 0.23972 0.24516 0.25171 Eigenvalues --- 0.31228 0.32399 0.34850 0.34885 0.34957 Eigenvalues --- 0.35055 0.36225 0.37120 0.37226 0.37841 Eigenvalues --- 0.40895 0.42291 0.43620 0.44178 0.46048 Eigenvalues --- 0.47096 0.50006 0.65504 1.034141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74746245D-02 EMin= 3.61109569D-03 Quartic linear search produced a step of -0.29925. Iteration 1 RMS(Cart)= 0.12178542 RMS(Int)= 0.03299902 Iteration 2 RMS(Cart)= 0.07931819 RMS(Int)= 0.00994356 Iteration 3 RMS(Cart)= 0.03465109 RMS(Int)= 0.00099808 Iteration 4 RMS(Cart)= 0.00093081 RMS(Int)= 0.00060588 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00060588 Iteration 1 RMS(Cart)= 0.00018005 RMS(Int)= 0.00002726 Iteration 2 RMS(Cart)= 0.00002783 RMS(Int)= 0.00002902 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00002971 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00002986 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54291 0.00614 0.00917 -0.00473 0.00450 2.54742 R2 2.75330 -0.00810 -0.01206 0.00593 -0.00600 2.74730 R3 2.06063 0.00018 -0.00076 0.00368 0.00292 2.06354 R4 2.78789 -0.00337 -0.01372 0.02063 0.00684 2.79473 R5 2.05559 -0.00009 0.00008 0.00116 0.00123 2.05683 R6 2.79964 0.01605 -0.00833 -0.00790 -0.01657 2.78307 R7 2.48670 0.07405 0.03422 0.08443 0.11874 2.60544 R8 2.77506 -0.00462 -0.01281 0.01535 0.00249 2.77756 R9 2.50833 0.05926 0.02273 0.15613 0.17853 2.68686 R10 2.54654 0.00462 0.00850 -0.00323 0.00534 2.55188 R11 2.05688 0.00023 0.00003 0.00159 0.00162 2.05850 R12 2.05447 0.00053 -0.00010 0.00245 0.00235 2.05682 R13 4.53534 0.01460 0.00000 0.00000 0.00000 4.53534 R14 2.05271 0.00101 -0.00058 -0.01158 -0.01216 2.04055 R15 2.03728 0.00592 -0.00318 0.02296 0.01978 2.05706 R16 3.62048 0.01621 0.00000 0.00000 0.00000 3.62048 R17 2.11614 -0.01182 -0.01130 -0.00561 -0.01736 2.09878 R18 2.03118 0.00469 -0.00186 0.01506 0.01321 2.04439 R19 2.74988 -0.02661 0.03111 -0.11124 -0.08006 2.66982 R20 2.63262 0.00612 0.00869 -0.00930 -0.00060 2.63202 R21 3.10704 0.03304 -0.07575 0.17582 0.09910 3.20614 A1 2.12428 -0.00219 -0.00162 -0.01596 -0.01753 2.10676 A2 2.09871 0.00377 -0.00218 0.02684 0.02465 2.12337 A3 2.06014 -0.00158 0.00381 -0.01095 -0.00714 2.05300 A4 2.10765 0.00641 0.00080 0.01656 0.01719 2.12484 A5 2.10817 -0.00037 -0.00363 0.01184 0.00829 2.11647 A6 2.06718 -0.00604 0.00275 -0.02828 -0.02544 2.04174 A7 2.04884 -0.00510 -0.00042 0.00550 0.00519 2.05403 A8 2.12888 -0.01485 -0.01787 0.02376 0.00657 2.13546 A9 2.10318 0.01995 0.01896 -0.03206 -0.01327 2.08990 A10 2.06372 -0.00406 0.00497 -0.03043 -0.02531 2.03841 A11 2.05403 0.02236 0.01226 0.04677 0.05818 2.11222 A12 2.15978 -0.01829 -0.01655 -0.01717 -0.03295 2.12684 A13 2.11096 0.00629 -0.00221 0.03307 0.03073 2.14169 A14 2.06416 -0.00592 0.00481 -0.03809 -0.03322 2.03094 A15 2.10802 -0.00037 -0.00266 0.00514 0.00254 2.11056 A16 2.10941 -0.00135 -0.00146 -0.00890 -0.01032 2.09910 A17 2.06606 -0.00178 0.00385 -0.01378 -0.00996 2.05609 A18 2.10748 0.00314 -0.00239 0.02283 0.02041 2.12789 A19 2.15504 -0.00039 -0.00796 0.00711 -0.00096 2.15408 A20 2.09258 0.00520 -0.00703 0.05394 0.04679 2.13938 A21 1.98280 -0.00443 0.01352 -0.05190 -0.03849 1.94431 A22 2.12041 -0.00080 -0.04330 0.25056 0.20873 2.32915 A23 2.09994 0.00789 0.01271 -0.08809 -0.07280 2.02714 A24 2.06223 -0.00704 0.01864 -0.15724 -0.13604 1.92619 A25 2.62214 -0.00545 0.02739 -0.08753 -0.06014 2.56200 A26 2.10297 -0.02197 -0.05064 0.01331 -0.03868 2.06429 A27 1.49286 -0.00250 0.03956 -0.07731 -0.03946 1.45340 D1 -0.03275 0.00024 0.00595 -0.01119 -0.00513 -0.03788 D2 3.12998 0.00061 0.00946 -0.01737 -0.00778 3.12219 D3 3.11940 -0.00028 0.00076 -0.00364 -0.00288 3.11653 D4 -0.00105 0.00009 0.00427 -0.00983 -0.00553 -0.00658 D5 -0.01330 -0.00008 -0.00277 0.00828 0.00543 -0.00786 D6 -3.13199 -0.00072 -0.00282 0.00040 -0.00248 -3.13446 D7 3.11796 0.00046 0.00233 0.00112 0.00346 3.12142 D8 -0.00073 -0.00018 0.00229 -0.00676 -0.00445 -0.00518 D9 0.05860 0.00001 -0.00283 0.00578 0.00283 0.06144 D10 3.12789 0.00102 0.02090 -0.03995 -0.01868 3.10921 D11 -3.10364 -0.00029 -0.00637 0.01229 0.00575 -3.09789 D12 -0.03435 0.00072 0.01736 -0.03344 -0.01576 -0.05011 D13 -0.04096 -0.00047 -0.00330 0.00423 0.00104 -0.03992 D14 2.99093 -0.00157 0.00331 -0.00484 -0.00197 2.98896 D15 -3.11137 0.00005 -0.02683 0.04684 0.02113 -3.09025 D16 -0.07948 -0.00106 -0.02022 0.03778 0.01812 -0.06136 D17 2.78310 0.00058 -0.00316 0.00746 0.00442 2.78751 D18 0.00701 0.00017 -0.00121 -0.01306 -0.01418 -0.00717 D19 -0.43301 0.00054 0.02138 -0.03805 -0.01675 -0.44976 D20 3.07409 0.00012 0.02334 -0.05857 -0.03534 3.03874 D21 -0.00215 0.00093 0.00643 -0.00730 -0.00088 -0.00303 D22 3.12903 0.00116 0.00212 0.00620 0.00821 3.13725 D23 -3.02689 -0.00070 -0.00218 -0.00187 -0.00401 -3.03090 D24 0.10429 -0.00047 -0.00648 0.01163 0.00508 0.10938 D25 0.15931 0.00081 -0.09100 0.14099 0.05086 0.21017 D26 -2.94412 -0.00047 -0.01326 -0.01968 -0.03245 -2.97657 D27 -3.09854 0.00081 -0.08280 0.13082 0.04863 -3.04990 D28 0.08122 -0.00047 -0.00506 -0.02985 -0.03468 0.04654 D29 0.03039 -0.00059 -0.00356 0.00165 -0.00203 0.02836 D30 -3.13465 0.00000 -0.00343 0.00922 0.00579 -3.12886 D31 -3.10053 -0.00080 0.00075 -0.01194 -0.01133 -3.11187 D32 0.01761 -0.00021 0.00087 -0.00436 -0.00351 0.01410 D33 -1.43847 -0.00055 0.01216 -0.07987 -0.06589 -1.50436 D34 1.66576 0.00101 -0.06478 0.07865 0.01471 1.68046 D35 2.08257 -0.00088 -0.00413 0.02163 0.01751 2.10007 D36 2.38410 -0.03215 -0.12556 -0.37350 -0.49970 1.88440 Item Value Threshold Converged? Maximum Force 0.074163 0.000450 NO RMS Force 0.013429 0.000300 NO Maximum Displacement 0.537131 0.001800 NO RMS Displacement 0.132968 0.001200 NO Predicted change in Energy=-2.953651D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.112313 -1.394694 -0.042338 2 6 0 -1.837403 -1.812462 -0.173753 3 6 0 -0.723346 -0.860557 -0.373545 4 6 0 -1.038966 0.577704 -0.346271 5 6 0 -2.452149 0.942711 -0.172915 6 6 0 -3.433053 0.023287 -0.046169 7 1 0 -3.936636 -2.099992 0.082034 8 1 0 -1.584980 -2.871033 -0.154184 9 6 0 0.589175 -1.271058 -0.472029 10 6 0 -0.005962 1.554680 -0.345374 11 1 0 -2.677184 2.008267 -0.149531 12 1 0 -4.477142 0.307978 0.069978 13 16 0 1.463625 -0.200769 1.490066 14 8 0 1.149156 1.126482 1.121911 15 8 0 2.332395 -1.044601 2.177880 16 1 0 1.367490 -0.672253 -0.921081 17 1 0 0.883012 -2.316870 -0.402199 18 1 0 1.088308 1.509414 -0.529806 19 1 0 -0.315433 2.575545 -0.165243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348034 0.000000 3 C 2.470256 1.478906 0.000000 4 C 2.877759 2.525897 1.472737 0.000000 5 C 2.432351 2.822923 2.506150 1.469819 0.000000 6 C 1.453808 2.435641 2.868948 2.475700 1.350399 7 H 1.091980 2.134216 3.474043 3.968626 3.395106 8 H 2.127165 1.088426 2.198304 3.496972 3.911135 9 C 3.728396 2.504070 1.378739 2.466694 3.773578 10 C 4.294189 3.836831 2.519684 1.421823 2.527464 11 H 3.432342 3.912006 3.478192 2.183799 1.089311 12 H 2.185055 3.394686 3.956408 3.473769 2.135996 13 S 4.971210 4.032696 2.948086 3.200174 4.405262 14 O 5.086445 4.385849 3.113034 2.691578 3.831415 15 O 5.890397 4.848403 3.985122 4.513235 5.689245 16 H 4.621985 3.482803 2.169528 2.771972 4.213965 17 H 4.116131 2.776198 2.168423 3.475009 4.669126 18 H 5.129979 4.440880 2.987185 2.329605 3.603242 19 H 4.858028 4.644466 3.466494 2.132519 2.689193 6 7 8 9 10 6 C 0.000000 7 H 2.185942 0.000000 8 H 3.435713 2.486079 0.000000 9 C 4.246763 4.634337 2.718068 0.000000 10 C 3.765586 5.384190 4.702848 2.890506 0.000000 11 H 2.126539 4.303212 5.000050 4.639729 2.716528 12 H 1.088422 2.467916 4.303598 5.334294 4.660282 13 S 5.136893 5.895118 4.373540 2.400000 2.934301 14 O 4.855727 6.112017 5.008397 2.932989 1.915875 15 O 6.271138 6.693816 4.911232 3.179956 4.311727 16 H 4.928941 5.583765 3.760298 1.079810 2.679000 17 H 4.922551 4.848765 2.541573 1.088549 3.972708 18 H 4.783845 6.217091 5.145471 2.825509 1.110626 19 H 4.030850 5.919028 5.592591 3.963431 1.081843 11 12 13 14 15 11 H 0.000000 12 H 2.485762 0.000000 13 S 4.971360 6.129289 0.000000 14 O 4.127347 5.782018 1.412806 0.000000 15 O 6.311318 7.255516 1.392804 2.688629 0.000000 16 H 4.913234 6.008558 2.458693 2.730739 3.266993 17 H 5.607643 5.986988 2.897527 3.774972 3.221209 18 H 3.817380 5.725156 2.673101 1.696617 3.924577 19 H 2.428975 4.745209 3.689581 2.429315 5.060303 16 17 18 19 16 H 0.000000 17 H 1.791291 0.000000 18 H 2.233990 3.833912 0.000000 19 H 3.735199 5.042632 1.800008 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 2.799530 -1.126811 -0.422961 2 6 0 1.662749 -1.540725 0.171683 3 6 0 0.647304 -0.583252 0.660842 4 6 0 0.878808 0.848871 0.407103 5 6 0 2.133252 1.207484 -0.269755 6 6 0 3.047221 0.288011 -0.647654 7 1 0 3.558912 -1.834073 -0.762871 8 1 0 1.459956 -2.598571 0.328236 9 6 0 -0.536305 -0.993245 1.236949 10 6 0 -0.129798 1.813538 0.678603 11 1 0 2.295420 2.268132 -0.457702 12 1 0 3.977511 0.569008 -1.137819 13 16 0 -2.067353 -0.114282 -0.388878 14 8 0 -1.697988 1.243558 -0.262929 15 8 0 -3.085026 -1.024407 -0.664410 16 1 0 -1.137788 -0.361887 1.873813 17 1 0 -0.795613 -2.043319 1.359593 18 1 0 -1.093255 1.776820 1.229867 19 1 0 0.060052 2.815970 0.318781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9372320 0.6766879 0.5711935 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3711696369 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999156 -0.027980 0.007320 -0.029156 Ang= -4.71 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) = 0.216461526928E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005305520 0.005288803 0.000980028 2 6 0.016561934 0.005901149 -0.002054405 3 6 0.003861887 0.008061884 0.001012899 4 6 0.031110199 0.011046346 -0.000066293 5 6 0.016838822 0.005049810 -0.002074839 6 6 -0.000433008 -0.006463243 0.000585292 7 1 0.000759237 0.001057625 -0.000321470 8 1 0.001359082 0.000421594 -0.000555414 9 6 -0.010313944 -0.003725863 0.001991980 10 6 -0.040106131 -0.019363293 -0.005347780 11 1 0.000085576 0.000788585 -0.000583426 12 1 0.000612371 -0.000272481 -0.000286609 13 16 -0.000812883 -0.017554582 0.008948411 14 8 -0.002219702 0.011516567 0.024998677 15 8 0.007641224 -0.007421276 0.004203529 16 1 -0.000999905 0.000601158 -0.002589875 17 1 -0.003111381 0.003651010 0.000580549 18 1 -0.016793536 -0.001590828 -0.030327789 19 1 0.001265676 0.003007036 0.000906535 ------------------------------------------------------------------- Cartesian Forces: Max 0.040106131 RMS 0.010734854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.058094834 RMS 0.009700752 Search for a local minimum. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.14D-02 DEPred=-2.95D-02 R= 3.87D-01 Trust test= 3.87D-01 RLast= 6.46D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00710 0.01026 0.01282 0.01570 Eigenvalues --- 0.01633 0.01861 0.02033 0.02055 0.02083 Eigenvalues --- 0.02132 0.02134 0.02169 0.02983 0.06357 Eigenvalues --- 0.07951 0.13357 0.15925 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16014 0.16358 0.21465 Eigenvalues --- 0.21992 0.22521 0.24282 0.24562 0.25058 Eigenvalues --- 0.29337 0.34115 0.34512 0.34856 0.34886 Eigenvalues --- 0.34962 0.35056 0.37129 0.37210 0.37706 Eigenvalues --- 0.40759 0.41534 0.43706 0.45815 0.46036 Eigenvalues --- 0.46956 0.50108 0.73888 1.040111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.38462119D-02 EMin= 4.56658603D-03 Quartic linear search produced a step of -0.33189. Iteration 1 RMS(Cart)= 0.08233452 RMS(Int)= 0.00381404 Iteration 2 RMS(Cart)= 0.00522100 RMS(Int)= 0.00052141 Iteration 3 RMS(Cart)= 0.00002758 RMS(Int)= 0.00052083 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00052083 Iteration 1 RMS(Cart)= 0.00013524 RMS(Int)= 0.00001614 Iteration 2 RMS(Cart)= 0.00000743 RMS(Int)= 0.00001649 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001656 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54742 0.00465 -0.00149 0.01032 0.00890 2.55631 R2 2.74730 -0.00435 0.00199 -0.01018 -0.00810 2.73920 R3 2.06354 -0.00129 -0.00097 -0.00214 -0.00310 2.06044 R4 2.79473 -0.01595 -0.00227 -0.02422 -0.02650 2.76823 R5 2.05683 -0.00010 -0.00041 -0.00045 -0.00086 2.05596 R6 2.78307 -0.01541 0.00550 -0.00031 0.00482 2.78789 R7 2.60544 -0.01404 -0.03941 0.06310 0.02375 2.62919 R8 2.77756 -0.01551 -0.00083 -0.02448 -0.02537 2.75218 R9 2.68686 -0.05809 -0.05925 -0.04530 -0.10496 2.58190 R10 2.55188 0.00174 -0.00177 0.00481 0.00306 2.55494 R11 2.05850 0.00074 -0.00054 0.00157 0.00103 2.05953 R12 2.05682 -0.00069 -0.00078 -0.00066 -0.00144 2.05538 R13 4.53534 -0.00097 0.00000 0.00000 0.00000 4.53534 R14 2.04055 0.00069 0.00404 0.00295 0.00699 2.04753 R15 2.05706 -0.00431 -0.00656 -0.00004 -0.00661 2.05045 R16 3.62048 0.00920 0.00000 0.00000 0.00000 3.62048 R17 2.09878 -0.01687 0.00576 -0.04511 -0.03943 2.05935 R18 2.04439 0.00263 -0.00438 0.01052 0.00614 2.05052 R19 2.66982 0.02829 0.02657 0.00537 0.03197 2.70179 R20 2.63202 0.01134 0.00020 0.00798 0.00818 2.64020 R21 3.20614 0.03351 -0.03289 0.18856 0.15494 3.36108 A1 2.10676 -0.00104 0.00582 -0.00305 0.00273 2.10949 A2 2.12337 0.00083 -0.00818 0.00985 0.00165 2.12502 A3 2.05300 0.00021 0.00237 -0.00667 -0.00432 2.04868 A4 2.12484 -0.00123 -0.00571 0.00861 0.00279 2.12763 A5 2.11647 0.00212 -0.00275 0.00891 0.00618 2.12265 A6 2.04174 -0.00090 0.00844 -0.01771 -0.00925 2.03249 A7 2.05403 0.00002 -0.00172 -0.01255 -0.01422 2.03981 A8 2.13546 -0.00654 -0.00218 -0.03896 -0.04075 2.09470 A9 2.08990 0.00659 0.00440 0.05175 0.05572 2.14563 A10 2.03841 0.00882 0.00840 0.01321 0.02177 2.06018 A11 2.11222 -0.00247 -0.01931 0.02788 0.00746 2.11968 A12 2.12684 -0.00638 0.01093 -0.04170 -0.02986 2.09698 A13 2.14169 -0.00455 -0.01020 -0.00179 -0.01220 2.12948 A14 2.03094 0.00195 0.01103 -0.00770 0.00344 2.03438 A15 2.11056 0.00260 -0.00084 0.00948 0.00875 2.11931 A16 2.09910 -0.00204 0.00342 -0.00493 -0.00157 2.09753 A17 2.05609 0.00093 0.00331 -0.00440 -0.00107 2.05503 A18 2.12789 0.00111 -0.00677 0.00939 0.00265 2.13054 A19 2.15408 -0.00098 0.00032 -0.00157 -0.00123 2.15285 A20 2.13938 -0.00206 -0.01553 0.00489 -0.01062 2.12876 A21 1.94431 0.00238 0.01278 -0.00395 0.00885 1.95315 A22 2.32915 -0.01860 -0.06928 -0.08905 -0.15994 2.16920 A23 2.02714 0.01135 0.02416 0.07116 0.09490 2.12204 A24 1.92619 0.00729 0.04515 0.01418 0.05876 1.98494 A25 2.56200 0.00135 0.01996 -0.01311 0.00685 2.56885 A26 2.06429 0.01453 0.01284 0.03035 0.04123 2.10552 A27 1.45340 -0.00551 0.01310 -0.07190 -0.05904 1.39435 D1 -0.03788 0.00032 0.00170 0.00298 0.00447 -0.03342 D2 3.12219 0.00098 0.00258 0.01601 0.01828 3.14047 D3 3.11653 -0.00033 0.00095 -0.00945 -0.00851 3.10802 D4 -0.00658 0.00032 0.00183 0.00358 0.00531 -0.00128 D5 -0.00786 -0.00045 -0.00180 -0.00758 -0.00921 -0.01708 D6 -3.13446 -0.00049 0.00082 -0.01176 -0.01074 3.13798 D7 3.12142 0.00018 -0.00115 0.00448 0.00325 3.12467 D8 -0.00518 0.00014 0.00148 0.00029 0.00172 -0.00346 D9 0.06144 0.00036 -0.00094 0.01151 0.01036 0.07180 D10 3.10921 0.00152 0.00620 0.01735 0.02287 3.13208 D11 -3.09789 -0.00024 -0.00191 -0.00073 -0.00263 -3.10051 D12 -0.05011 0.00093 0.00523 0.00511 0.00988 -0.04023 D13 -0.03992 -0.00103 -0.00035 -0.02141 -0.02156 -0.06149 D14 2.98896 -0.00173 0.00065 -0.03021 -0.02952 2.95944 D15 -3.09025 -0.00145 -0.00701 -0.02212 -0.02894 -3.11919 D16 -0.06136 -0.00214 -0.00601 -0.03092 -0.03690 -0.09826 D17 2.78751 -0.00264 -0.00147 -0.01056 -0.01190 2.77561 D18 -0.00717 -0.00063 0.00471 -0.00750 -0.00266 -0.00983 D19 -0.44976 -0.00181 0.00556 -0.00808 -0.00265 -0.45242 D20 3.03874 0.00020 0.01173 -0.00502 0.00658 3.04533 D21 -0.00303 0.00081 0.00029 0.01840 0.01842 0.01539 D22 3.13725 0.00049 -0.00273 0.01661 0.01381 -3.13213 D23 -3.03090 0.00122 0.00133 0.02241 0.02374 -3.00717 D24 0.10938 0.00090 -0.00169 0.02062 0.01912 0.12849 D25 0.21017 -0.00273 -0.01688 0.10234 0.08658 0.29675 D26 -2.97657 -0.00099 0.01077 -0.01449 -0.00316 -2.97974 D27 -3.04990 -0.00245 -0.01614 0.09697 0.08188 -2.96802 D28 0.04654 -0.00072 0.01151 -0.01987 -0.00786 0.03868 D29 0.02836 -0.00019 0.00068 -0.00395 -0.00306 0.02530 D30 -3.12886 -0.00015 -0.00192 0.00029 -0.00150 -3.13036 D31 -3.11187 0.00015 0.00376 -0.00206 0.00179 -3.11008 D32 0.01410 0.00019 0.00116 0.00217 0.00335 0.01745 D33 -1.50436 -0.00101 0.02187 -0.06040 -0.03587 -1.54023 D34 1.68046 -0.00279 -0.00488 0.05018 0.04637 1.72683 D35 2.10007 -0.00219 -0.00581 -0.04121 -0.04702 2.05305 D36 1.88440 0.00286 0.16585 -0.02270 0.14238 2.02678 Item Value Threshold Converged? Maximum Force 0.057989 0.000450 NO RMS Force 0.009752 0.000300 NO Maximum Displacement 0.230563 0.001800 NO RMS Displacement 0.080707 0.001200 NO Predicted change in Energy=-1.053612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.052947 -1.371217 -0.004657 2 6 0 -1.768811 -1.770852 -0.150249 3 6 0 -0.682069 -0.815785 -0.379860 4 6 0 -1.035949 0.616177 -0.352856 5 6 0 -2.437695 0.971857 -0.180585 6 6 0 -3.401351 0.035585 -0.029865 7 1 0 -3.864081 -2.086260 0.135380 8 1 0 -1.493424 -2.823238 -0.132247 9 6 0 0.626541 -1.269214 -0.512822 10 6 0 -0.075423 1.587794 -0.344406 11 1 0 -2.673124 2.035957 -0.173282 12 1 0 -4.449769 0.299772 0.088589 13 16 0 1.365581 -0.289799 1.549838 14 8 0 1.034895 1.031233 1.114365 15 8 0 2.254479 -1.105989 2.253883 16 1 0 1.409209 -0.696459 -0.995910 17 1 0 0.879635 -2.322021 -0.442985 18 1 0 0.966299 1.423603 -0.619067 19 1 0 -0.323399 2.630634 -0.175835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352742 0.000000 3 C 2.463807 1.464883 0.000000 4 C 2.852939 2.505203 1.475288 0.000000 5 C 2.428885 2.823257 2.513484 1.456392 0.000000 6 C 1.449521 2.437804 2.870857 2.456936 1.352019 7 H 1.090337 2.138042 3.464792 3.942065 3.389173 8 H 2.134656 1.087970 2.179329 3.476712 3.911103 9 C 3.715813 2.474027 1.391307 2.518761 3.810817 10 C 4.211511 3.766399 2.479208 1.366280 2.446741 11 H 3.432424 3.912813 3.484165 2.174481 1.089857 12 H 2.179911 3.395889 3.957206 3.456755 2.138363 13 S 4.807214 3.861118 2.862388 3.195056 4.364751 14 O 4.871799 4.160732 2.931236 2.571653 3.706656 15 O 5.774090 4.733789 3.955266 4.537385 5.679840 16 H 4.620467 3.459664 2.183391 2.848741 4.271616 17 H 4.069566 2.720983 2.170634 3.508645 4.682218 18 H 4.933848 4.231449 2.790913 2.175270 3.461721 19 H 4.847117 4.632811 3.471033 2.144085 2.687342 6 7 8 9 10 6 C 0.000000 7 H 2.177993 0.000000 8 H 3.438536 2.496953 0.000000 9 C 4.261415 4.610143 2.655952 0.000000 10 C 3.683759 5.299321 4.638205 2.946797 0.000000 11 H 2.133628 4.301898 5.000515 4.682652 2.641625 12 H 1.087662 2.457310 4.306034 5.347180 4.580544 13 S 5.032392 5.707656 4.173923 2.400000 3.031503 14 O 4.688374 5.888730 4.775288 2.847199 1.915875 15 O 6.205409 6.548722 4.763332 3.214262 4.408630 16 H 4.960908 5.569466 3.700592 1.083509 2.801143 17 H 4.904672 4.784656 2.445238 1.085052 4.025980 18 H 4.620618 6.018381 4.931824 2.716245 1.089763 19 H 4.028569 5.906130 5.578133 4.027997 1.085091 11 12 13 14 15 11 H 0.000000 12 H 2.497875 0.000000 13 S 4.968845 6.025043 0.000000 14 O 4.051779 5.627503 1.429725 0.000000 15 O 6.328051 7.184122 1.397135 2.711753 0.000000 16 H 4.980788 6.041211 2.578393 2.752869 3.382803 17 H 5.629104 5.963130 2.887458 3.700507 3.262212 18 H 3.717405 5.576519 2.792727 1.778608 4.038823 19 H 2.423810 4.746553 3.789397 2.463262 5.148916 16 17 18 19 16 H 0.000000 17 H 1.796838 0.000000 18 H 2.198373 3.750762 0.000000 19 H 3.839791 5.103670 1.821180 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 2.654727 -1.227109 -0.428201 2 6 0 1.504549 -1.554117 0.204308 3 6 0 0.578189 -0.534597 0.702624 4 6 0 0.909050 0.871262 0.401685 5 6 0 2.159242 1.146836 -0.292691 6 6 0 2.998947 0.158964 -0.676043 7 1 0 3.357333 -1.987250 -0.770788 8 1 0 1.233571 -2.590265 0.395738 9 6 0 -0.599734 -0.915232 1.337723 10 6 0 0.015663 1.878925 0.632326 11 1 0 2.383942 2.193971 -0.494697 12 1 0 3.937711 0.364240 -1.185543 13 16 0 -2.019919 -0.105984 -0.419602 14 8 0 -1.546307 1.234805 -0.270967 15 8 0 -3.107317 -0.945862 -0.672891 16 1 0 -1.154213 -0.265038 2.003901 17 1 0 -0.868407 -1.957736 1.473134 18 1 0 -0.860357 1.787732 1.274087 19 1 0 0.194332 2.888945 0.278266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9007590 0.7005166 0.5928584 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0014065872 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 0.014823 0.000062 0.018511 Ang= 2.72 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) = 0.109856416664E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428082 0.001355688 -0.000108460 2 6 0.004740871 0.001958802 -0.001140230 3 6 0.014322156 0.001981814 -0.004247176 4 6 -0.001142957 -0.019042681 -0.000532827 5 6 0.001596457 0.001082827 0.000649571 6 6 -0.001554842 -0.002914273 0.000907278 7 1 0.000544820 -0.000044892 0.000078195 8 1 -0.000421725 -0.000786075 0.000210642 9 6 -0.021011685 0.007519817 0.003694444 10 6 0.003145154 0.005343398 -0.010650741 11 1 -0.000861172 0.000376837 -0.000549002 12 1 0.000175395 0.000120848 -0.000283109 13 16 -0.003489492 -0.003117856 -0.001522052 14 8 0.004502961 0.001709129 0.028854905 15 8 0.005431710 -0.003716080 0.001853823 16 1 -0.002282530 0.000479918 0.002013246 17 1 -0.002087661 0.002777166 0.000235612 18 1 -0.001671864 0.005814481 -0.021581215 19 1 0.001492487 -0.000898867 0.002117097 ------------------------------------------------------------------- Cartesian Forces: Max 0.028854905 RMS 0.006962260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027968138 RMS 0.004863299 Search for a local minimum. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.07D-02 DEPred=-1.05D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 1.4270D+00 1.1103D+00 Trust test= 1.01D+00 RLast= 3.70D-01 DXMaxT set to 1.11D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00455 0.00751 0.01032 0.01320 0.01612 Eigenvalues --- 0.01644 0.01917 0.02037 0.02057 0.02082 Eigenvalues --- 0.02132 0.02135 0.02169 0.02935 0.05962 Eigenvalues --- 0.07072 0.12286 0.15659 0.15969 0.15997 Eigenvalues --- 0.15999 0.16000 0.16017 0.16371 0.19564 Eigenvalues --- 0.21994 0.22437 0.24467 0.24539 0.25073 Eigenvalues --- 0.29867 0.34103 0.34851 0.34885 0.34961 Eigenvalues --- 0.35056 0.37099 0.37213 0.37622 0.40685 Eigenvalues --- 0.41106 0.43323 0.44181 0.46029 0.46826 Eigenvalues --- 0.50114 0.57327 0.71281 1.032251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.40699380D-03 EMin= 4.55052263D-03 Quartic linear search produced a step of 0.01655. Iteration 1 RMS(Cart)= 0.06583972 RMS(Int)= 0.00612780 Iteration 2 RMS(Cart)= 0.01969757 RMS(Int)= 0.00123732 Iteration 3 RMS(Cart)= 0.00019542 RMS(Int)= 0.00122326 Iteration 4 RMS(Cart)= 0.00000311 RMS(Int)= 0.00122326 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00122326 Iteration 1 RMS(Cart)= 0.00035776 RMS(Int)= 0.00004412 Iteration 2 RMS(Cart)= 0.00002180 RMS(Int)= 0.00004518 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00004539 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55631 0.00007 0.00015 -0.00164 -0.00135 2.55496 R2 2.73920 -0.00189 -0.00013 0.00316 0.00322 2.74241 R3 2.06044 -0.00037 -0.00005 -0.00145 -0.00150 2.05894 R4 2.76823 -0.00362 -0.00044 -0.01008 -0.01055 2.75768 R5 2.05596 0.00066 -0.00001 0.00163 0.00162 2.05758 R6 2.78789 -0.01471 0.00008 -0.03175 -0.03267 2.75522 R7 2.62919 -0.02797 0.00039 -0.07810 -0.07758 2.55161 R8 2.75218 0.00144 -0.00042 0.00051 -0.00005 2.75214 R9 2.58190 0.01036 -0.00174 -0.01661 -0.01937 2.56252 R10 2.55494 0.00223 0.00005 0.00073 0.00083 2.55578 R11 2.05953 0.00055 0.00002 0.00249 0.00251 2.06204 R12 2.05538 -0.00017 -0.00002 -0.00070 -0.00073 2.05466 R13 4.53534 -0.00020 0.00000 0.00000 0.00000 4.53534 R14 2.04753 -0.00229 0.00012 -0.00591 -0.00579 2.04175 R15 2.05045 -0.00317 -0.00011 -0.00566 -0.00577 2.04468 R16 3.62048 0.01305 0.00000 0.00000 0.00000 3.62048 R17 2.05935 -0.00275 -0.00065 -0.02508 -0.02533 2.03402 R18 2.05052 -0.00088 0.00010 0.00519 0.00530 2.05582 R19 2.70179 0.00686 0.00053 -0.01234 -0.01167 2.69012 R20 2.64020 0.00656 0.00014 0.00297 0.00311 2.64331 R21 3.36108 0.01916 0.00256 0.23662 0.23780 3.59889 A1 2.10949 -0.00146 0.00005 -0.00431 -0.00422 2.10527 A2 2.12502 0.00033 0.00003 0.00677 0.00676 2.13178 A3 2.04868 0.00113 -0.00007 -0.00247 -0.00258 2.04610 A4 2.12763 -0.00067 0.00005 -0.00048 -0.00060 2.12703 A5 2.12265 -0.00029 0.00010 0.00662 0.00677 2.12941 A6 2.03249 0.00098 -0.00015 -0.00573 -0.00586 2.02663 A7 2.03981 0.00452 -0.00024 0.00911 0.00877 2.04858 A8 2.09470 -0.00007 -0.00067 0.00052 0.00029 2.09499 A9 2.14563 -0.00455 0.00092 -0.01376 -0.01466 2.13097 A10 2.06018 -0.00081 0.00036 0.00018 0.00117 2.06136 A11 2.11968 0.00000 0.00012 -0.00322 -0.00587 2.11381 A12 2.09698 0.00083 -0.00049 0.00342 0.00501 2.10199 A13 2.12948 -0.00035 -0.00020 -0.00047 -0.00114 2.12835 A14 2.03438 0.00088 0.00006 -0.00337 -0.00321 2.03117 A15 2.11931 -0.00052 0.00014 0.00396 0.00421 2.12352 A16 2.09753 -0.00120 -0.00003 -0.00338 -0.00348 2.09405 A17 2.05503 0.00079 -0.00002 -0.00347 -0.00350 2.05153 A18 2.13054 0.00042 0.00004 0.00702 0.00706 2.13760 A19 2.15285 -0.00104 -0.00002 0.00337 0.00289 2.15574 A20 2.12876 -0.00094 -0.00018 0.00911 0.00848 2.13723 A21 1.95315 0.00210 0.00015 0.00388 0.00355 1.95670 A22 2.16920 0.00482 -0.00265 0.01673 0.01286 2.18206 A23 2.12204 -0.00148 0.00157 0.01276 0.01486 2.13690 A24 1.98494 -0.00339 0.00097 -0.03458 -0.03387 1.95107 A25 2.56885 -0.00126 0.00011 -0.03885 -0.03874 2.53011 A26 2.10552 -0.00759 0.00068 0.00796 0.00308 2.10860 A27 1.39435 -0.00091 -0.00098 -0.09875 -0.09897 1.29539 D1 -0.03342 -0.00006 0.00007 -0.00615 -0.00640 -0.03982 D2 3.14047 -0.00062 0.00030 -0.02173 -0.02205 3.11843 D3 3.10802 0.00027 -0.00014 0.00337 0.00327 3.11129 D4 -0.00128 -0.00029 0.00009 -0.01222 -0.01238 -0.01365 D5 -0.01708 0.00036 -0.00015 0.00983 0.00982 -0.00726 D6 3.13798 -0.00002 -0.00018 -0.00416 -0.00408 3.13390 D7 3.12467 0.00005 0.00005 0.00072 0.00061 3.12527 D8 -0.00346 -0.00033 0.00003 -0.01327 -0.01329 -0.01675 D9 0.07180 -0.00015 0.00017 -0.00607 -0.00596 0.06584 D10 3.13208 -0.00164 0.00038 -0.06176 -0.06258 3.06950 D11 -3.10051 0.00036 -0.00004 0.00897 0.00903 -3.09148 D12 -0.04023 -0.00112 0.00016 -0.04672 -0.04758 -0.08781 D13 -0.06149 0.00050 -0.00036 0.01531 0.01546 -0.04603 D14 2.95944 0.00075 -0.00049 0.01920 0.01876 2.97820 D15 -3.11919 0.00178 -0.00048 0.07200 0.07254 -3.04665 D16 -0.09826 0.00203 -0.00061 0.07589 0.07583 -0.02242 D17 2.77561 0.00151 -0.00020 0.09168 0.09170 2.86730 D18 -0.00983 0.00065 -0.00004 0.03260 0.03266 0.02282 D19 -0.45242 0.00038 -0.00004 0.03365 0.03350 -0.41892 D20 3.04533 -0.00048 0.00011 -0.02544 -0.02554 3.01979 D21 0.01539 -0.00050 0.00030 -0.01296 -0.01327 0.00212 D22 -3.13213 0.00017 0.00023 0.01128 0.01108 -3.12106 D23 -3.00717 -0.00068 0.00039 -0.01633 -0.01576 -3.02293 D24 0.12849 -0.00002 0.00032 0.00791 0.00858 0.13708 D25 0.29675 0.00212 0.00143 0.13999 0.14392 0.44066 D26 -2.97974 0.00137 -0.00005 0.08858 0.09085 -2.88889 D27 -2.96802 0.00226 0.00135 0.14373 0.14701 -2.82102 D28 0.03868 0.00151 -0.00013 0.09233 0.09394 0.13261 D29 0.02530 0.00001 -0.00005 0.00026 0.00049 0.02579 D30 -3.13036 0.00040 -0.00002 0.01479 0.01501 -3.11535 D31 -3.11008 -0.00070 0.00003 -0.02512 -0.02511 -3.13519 D32 0.01745 -0.00030 0.00006 -0.01060 -0.01059 0.00686 D33 -1.54023 -0.00239 -0.00059 -0.15769 -0.15277 -1.69300 D34 1.72683 -0.00176 0.00077 -0.11282 -0.10757 1.61926 D35 2.05305 -0.00267 -0.00078 -0.07997 -0.08074 1.97231 D36 2.02678 0.00189 0.00236 -0.22274 -0.22145 1.80533 Item Value Threshold Converged? Maximum Force 0.027973 0.000450 NO RMS Force 0.004656 0.000300 NO Maximum Displacement 0.319719 0.001800 NO RMS Displacement 0.075489 0.001200 NO Predicted change in Energy=-5.897866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.037280 -1.383913 -0.009733 2 6 0 -1.755895 -1.779243 -0.182201 3 6 0 -0.678107 -0.821928 -0.409099 4 6 0 -1.018555 0.594921 -0.360142 5 6 0 -2.412736 0.958641 -0.148073 6 6 0 -3.380390 0.026099 0.004105 7 1 0 -3.849502 -2.096107 0.132333 8 1 0 -1.470183 -2.829892 -0.175178 9 6 0 0.599621 -1.250259 -0.493553 10 6 0 -0.054123 1.548096 -0.371883 11 1 0 -2.638863 2.026072 -0.136133 12 1 0 -4.427104 0.287553 0.139021 13 16 0 1.241928 -0.226087 1.579733 14 8 0 1.113828 1.100454 1.079353 15 8 0 2.098155 -1.134367 2.210990 16 1 0 1.404049 -0.651841 -0.896237 17 1 0 0.867561 -2.295940 -0.419523 18 1 0 0.930804 1.425212 -0.788255 19 1 0 -0.254613 2.584306 -0.108097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352028 0.000000 3 C 2.457848 1.459301 0.000000 4 C 2.848476 2.492385 1.457999 0.000000 5 C 2.428323 2.815779 2.499499 1.456367 0.000000 6 C 1.451223 2.435766 2.862205 2.456521 1.352460 7 H 1.089545 2.140684 3.460408 3.936803 3.387390 8 H 2.138696 1.088827 2.171180 3.459411 3.904116 9 C 3.671375 2.434178 1.350256 2.457841 3.751385 10 C 4.198459 3.742084 2.451072 1.356028 2.441435 11 H 3.435507 3.906683 3.468454 2.173424 1.091185 12 H 2.178884 3.392667 3.947957 3.458590 2.142536 13 S 4.709414 3.808366 2.827899 3.089815 4.212536 14 O 4.958818 4.256698 3.020276 2.621977 3.736755 15 O 5.600587 4.582240 3.830158 4.394887 5.503998 16 H 4.587725 3.430179 2.145136 2.776838 4.209662 17 H 4.030820 2.684366 2.135863 3.452251 4.628859 18 H 4.923715 4.225421 2.789622 2.161635 3.436100 19 H 4.847645 4.615181 3.445631 2.145877 2.702199 6 7 8 9 10 6 C 0.000000 7 H 2.177215 0.000000 8 H 3.440598 2.508816 0.000000 9 C 4.209185 4.571859 2.623108 0.000000 10 C 3.677213 5.285769 4.605507 2.876278 0.000000 11 H 2.137620 4.304658 4.994769 4.620592 2.639114 12 H 1.087277 2.452653 4.308198 5.294619 4.579624 13 S 4.889992 5.613787 4.149104 2.400000 2.938755 14 O 4.744300 5.979088 4.868118 2.874767 1.915875 15 O 6.019258 6.373412 4.615370 3.094121 4.301062 16 H 4.915392 5.544696 3.677641 1.080445 2.690899 17 H 4.859672 4.753437 2.410365 1.081999 3.953275 18 H 4.601276 6.008202 4.924075 2.711950 1.076358 19 H 4.040729 5.906547 5.549383 3.947427 1.087893 11 12 13 14 15 11 H 0.000000 12 H 2.509176 0.000000 13 S 4.803848 5.871747 0.000000 14 O 4.051773 5.678641 1.423552 0.000000 15 O 6.159277 6.992419 1.398779 2.691454 0.000000 16 H 4.908576 5.996380 2.517535 2.656637 3.220167 17 H 5.572711 5.917761 2.901976 3.720586 3.127812 18 H 3.678154 5.555294 2.903611 1.904448 4.112131 19 H 2.448889 4.769258 3.603708 2.341898 4.974154 16 17 18 19 16 H 0.000000 17 H 1.793916 0.000000 18 H 2.133020 3.739911 0.000000 19 H 3.720884 5.017276 1.792018 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 2.650471 -1.181171 -0.410146 2 6 0 1.523617 -1.525835 0.252715 3 6 0 0.580187 -0.525186 0.740777 4 6 0 0.853120 0.869249 0.413944 5 6 0 2.071710 1.175541 -0.322419 6 6 0 2.938592 0.210349 -0.704606 7 1 0 3.371616 -1.922840 -0.752178 8 1 0 1.274671 -2.563974 0.466808 9 6 0 -0.574122 -0.912583 1.324460 10 6 0 -0.061423 1.839123 0.662471 11 1 0 2.257918 2.229562 -0.534665 12 1 0 3.862400 0.431488 -1.233613 13 16 0 -1.935656 -0.113133 -0.483053 14 8 0 -1.662578 1.257929 -0.214509 15 8 0 -2.943395 -1.067017 -0.659545 16 1 0 -1.192504 -0.254905 1.918114 17 1 0 -0.830557 -1.953697 1.469522 18 1 0 -0.829478 1.785811 1.414665 19 1 0 0.011307 2.834472 0.229457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8733005 0.7292865 0.6147326 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8029909618 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.000544 0.002369 -0.012667 Ang= 1.48 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) = 0.724370173987E-02 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001541868 0.001899108 0.001003218 2 6 -0.002813444 -0.003339308 -0.000875158 3 6 -0.017326471 0.005920021 0.001296277 4 6 -0.015858733 -0.012199875 -0.000563619 5 6 -0.000629727 0.002227806 0.000942482 6 6 -0.001002718 -0.002748334 -0.000462047 7 1 0.000589307 -0.000524830 0.000026138 8 1 -0.001552170 -0.001019132 -0.000348256 9 6 0.018963364 -0.006563483 -0.000566560 10 6 0.009910045 0.021223650 -0.008150549 11 1 -0.001034741 -0.000406068 0.000372898 12 1 0.000417289 0.000644981 -0.000054201 13 16 -0.000565352 -0.011123922 0.007699179 14 8 0.000981437 0.010542991 0.014995115 15 8 0.006734212 -0.004268884 0.002035782 16 1 0.001707086 -0.000069810 -0.002358590 17 1 0.000332027 -0.000464133 -0.000201233 18 1 0.004054494 0.000507543 -0.014170763 19 1 -0.001364037 -0.000238320 -0.000620112 ------------------------------------------------------------------- Cartesian Forces: Max 0.021223650 RMS 0.006780220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023604335 RMS 0.005045585 Search for a local minimum. Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.74D-03 DEPred=-5.90D-03 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 1.8673D+00 1.5302D+00 Trust test= 6.34D-01 RLast= 5.10D-01 DXMaxT set to 1.53D+00 ITU= 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00705 0.00915 0.01116 0.01407 0.01625 Eigenvalues --- 0.01800 0.01982 0.02026 0.02072 0.02100 Eigenvalues --- 0.02134 0.02169 0.02204 0.02450 0.03909 Eigenvalues --- 0.07049 0.11194 0.15397 0.15953 0.15998 Eigenvalues --- 0.16000 0.16002 0.16028 0.16150 0.19313 Eigenvalues --- 0.21993 0.22478 0.24444 0.24579 0.24978 Eigenvalues --- 0.30632 0.34052 0.34852 0.34885 0.34962 Eigenvalues --- 0.35056 0.37125 0.37212 0.37699 0.40662 Eigenvalues --- 0.41275 0.43522 0.45592 0.46037 0.47434 Eigenvalues --- 0.48619 0.61893 0.77236 1.025791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06171775D-02 EMin= 7.04501178D-03 Quartic linear search produced a step of -0.17694. Iteration 1 RMS(Cart)= 0.07937558 RMS(Int)= 0.01904078 Iteration 2 RMS(Cart)= 0.04054990 RMS(Int)= 0.00315484 Iteration 3 RMS(Cart)= 0.00437240 RMS(Int)= 0.00224319 Iteration 4 RMS(Cart)= 0.00008443 RMS(Int)= 0.00224314 Iteration 5 RMS(Cart)= 0.00000238 RMS(Int)= 0.00224314 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00224314 Iteration 1 RMS(Cart)= 0.00059629 RMS(Int)= 0.00007408 Iteration 2 RMS(Cart)= 0.00003363 RMS(Int)= 0.00007570 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00007599 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00007603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55496 0.00069 0.00024 0.01141 0.01185 2.56681 R2 2.74241 -0.00106 -0.00057 -0.01686 -0.01704 2.72538 R3 2.05894 -0.00009 0.00027 -0.00329 -0.00303 2.05591 R4 2.75768 0.00613 0.00187 -0.02254 -0.02084 2.73684 R5 2.05758 0.00057 -0.00029 0.00397 0.00368 2.06126 R6 2.75522 0.00311 0.00578 -0.04651 -0.04245 2.71277 R7 2.55161 0.02260 0.01373 0.00474 0.01857 2.57018 R8 2.75214 0.00292 0.00001 -0.01009 -0.01028 2.74185 R9 2.56252 0.02360 0.00343 0.09979 0.10164 2.66416 R10 2.55578 0.00149 -0.00015 0.01578 0.01583 2.57160 R11 2.06204 -0.00018 -0.00044 0.00362 0.00317 2.06521 R12 2.05466 -0.00025 0.00013 -0.00151 -0.00138 2.05328 R13 4.53534 0.00440 0.00000 0.00000 0.00000 4.53534 R14 2.04175 0.00211 0.00102 -0.00356 -0.00254 2.03921 R15 2.04468 0.00052 0.00102 -0.00892 -0.00790 2.03678 R16 3.62048 0.01279 0.00000 0.00000 0.00000 3.62048 R17 2.03402 0.00354 0.00448 -0.05496 -0.05015 1.98387 R18 2.05582 -0.00013 -0.00094 0.00729 0.00636 2.06218 R19 2.69012 0.01863 0.00206 0.03334 0.03570 2.72582 R20 2.64331 0.00781 -0.00055 0.02240 0.02185 2.66516 R21 3.59889 0.01148 -0.04208 0.32526 0.27987 3.87876 A1 2.10527 0.00055 0.00075 -0.00987 -0.00911 2.09616 A2 2.13178 -0.00108 -0.00120 0.00651 0.00531 2.13709 A3 2.04610 0.00053 0.00046 0.00337 0.00382 2.04992 A4 2.12703 -0.00032 0.00011 0.00402 0.00363 2.13066 A5 2.12941 -0.00157 -0.00120 -0.00277 -0.00371 2.12571 A6 2.02663 0.00189 0.00104 -0.00115 0.00014 2.02677 A7 2.04858 -0.00062 -0.00155 0.01171 0.01050 2.05909 A8 2.09499 0.00200 -0.00005 -0.02682 -0.02518 2.06981 A9 2.13097 -0.00140 0.00259 0.01397 0.01464 2.14560 A10 2.06136 -0.00098 -0.00021 -0.00175 -0.00140 2.05995 A11 2.11381 0.00103 0.00104 0.03070 0.02757 2.14137 A12 2.10199 -0.00011 -0.00089 -0.03077 -0.02831 2.07368 A13 2.12835 0.00044 0.00020 0.00322 0.00280 2.13115 A14 2.03117 0.00096 0.00057 0.00087 0.00172 2.03289 A15 2.12352 -0.00140 -0.00074 -0.00440 -0.00487 2.11865 A16 2.09405 0.00096 0.00062 -0.00620 -0.00558 2.08847 A17 2.05153 0.00027 0.00062 0.00051 0.00112 2.05265 A18 2.13760 -0.00123 -0.00125 0.00569 0.00443 2.14203 A19 2.15574 0.00075 -0.00051 -0.01523 -0.01711 2.13863 A20 2.13723 -0.00029 -0.00150 -0.00723 -0.01010 2.12713 A21 1.95670 -0.00080 -0.00063 0.00098 -0.00112 1.95559 A22 2.18206 0.00515 -0.00228 0.00910 0.00165 2.18372 A23 2.13690 -0.00365 -0.00263 0.04172 0.03584 2.17274 A24 1.95107 -0.00161 0.00599 -0.02702 -0.02439 1.92669 A25 2.53011 -0.00505 0.00685 -0.04256 -0.03570 2.49441 A26 2.10860 -0.00243 -0.00055 -0.08890 -0.09799 2.01062 A27 1.29539 0.00108 0.01751 -0.13240 -0.11610 1.17928 D1 -0.03982 0.00019 0.00113 0.00878 0.00947 -0.03034 D2 3.11843 -0.00008 0.00390 0.00092 0.00398 3.12240 D3 3.11129 0.00025 -0.00058 0.00695 0.00644 3.11773 D4 -0.01365 -0.00002 0.00219 -0.00092 0.00094 -0.01271 D5 -0.00726 0.00009 -0.00174 0.00263 0.00123 -0.00603 D6 3.13390 0.00012 0.00072 -0.00886 -0.00775 3.12615 D7 3.12527 0.00002 -0.00011 0.00440 0.00413 3.12940 D8 -0.01675 0.00005 0.00235 -0.00709 -0.00485 -0.02160 D9 0.06584 -0.00072 0.00105 -0.02209 -0.02141 0.04443 D10 3.06950 -0.00100 0.01107 -0.02990 -0.02052 3.04898 D11 -3.09148 -0.00050 -0.00160 -0.01468 -0.01625 -3.10772 D12 -0.08781 -0.00078 0.00842 -0.02249 -0.01535 -0.10317 D13 -0.04603 0.00098 -0.00273 0.02507 0.02330 -0.02273 D14 2.97820 0.00044 -0.00332 0.00528 0.00178 2.97998 D15 -3.04665 0.00098 -0.01283 0.03651 0.02574 -3.02091 D16 -0.02242 0.00044 -0.01342 0.01672 0.00422 -0.01820 D17 2.86730 -0.00139 -0.01622 -0.06854 -0.08388 2.78342 D18 0.02282 0.00020 -0.00578 0.02450 0.01916 0.04199 D19 -0.41892 -0.00160 -0.00593 -0.07713 -0.08350 -0.50241 D20 3.01979 -0.00001 0.00452 0.01591 0.01955 3.03933 D21 0.00212 -0.00071 0.00235 -0.01563 -0.01428 -0.01216 D22 -3.12106 -0.00046 -0.00196 0.00326 0.00075 -3.12030 D23 -3.02293 -0.00026 0.00279 -0.00027 0.00254 -3.02039 D24 0.13708 0.00000 -0.00152 0.01862 0.01757 0.15465 D25 0.44066 0.00200 -0.02546 -0.05827 -0.08047 0.36020 D26 -2.88889 0.00102 -0.01607 0.10779 0.09691 -2.79198 D27 -2.82102 0.00139 -0.02601 -0.07646 -0.10030 -2.92132 D28 0.13261 0.00041 -0.01662 0.08960 0.07707 0.20968 D29 0.02579 0.00022 -0.00009 0.00118 0.00148 0.02726 D30 -3.11535 0.00019 -0.00266 0.01327 0.01094 -3.10441 D31 -3.13519 -0.00002 0.00444 -0.01864 -0.01422 3.13378 D32 0.00686 -0.00005 0.00187 -0.00656 -0.00475 0.00211 D33 -1.69300 0.00178 0.02703 0.10533 0.13936 -1.55364 D34 1.61926 0.00296 0.01903 -0.05156 -0.02200 1.59727 D35 1.97231 -0.00264 0.01429 -0.15870 -0.14441 1.82789 D36 1.80533 0.01166 0.03918 0.27687 0.31175 2.11708 Item Value Threshold Converged? Maximum Force 0.023558 0.000450 NO RMS Force 0.004838 0.000300 NO Maximum Displacement 0.622971 0.001800 NO RMS Displacement 0.094531 0.001200 NO Predicted change in Energy=-7.194568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023926 -1.376950 0.014315 2 6 0 -1.739021 -1.768371 -0.187638 3 6 0 -0.674389 -0.817101 -0.430829 4 6 0 -1.000071 0.580657 -0.399600 5 6 0 -2.380728 0.953688 -0.155015 6 6 0 -3.359079 0.025705 0.028144 7 1 0 -3.831953 -2.087301 0.175916 8 1 0 -1.451785 -2.820645 -0.185925 9 6 0 0.602784 -1.277059 -0.515036 10 6 0 -0.018532 1.592135 -0.432277 11 1 0 -2.604065 2.023486 -0.157022 12 1 0 -4.401492 0.292874 0.178408 13 16 0 1.171477 -0.293219 1.598882 14 8 0 0.784166 1.043157 1.218444 15 8 0 2.196003 -1.032209 2.226023 16 1 0 1.389607 -0.719666 -0.999479 17 1 0 0.835430 -2.327076 -0.444116 18 1 0 0.963902 1.469252 -0.781332 19 1 0 -0.179733 2.620421 -0.104435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358298 0.000000 3 C 2.455994 1.448274 0.000000 4 C 2.845969 2.471620 1.435538 0.000000 5 C 2.423686 2.796866 2.474543 1.450927 0.000000 6 C 1.442207 2.426903 2.851059 2.460865 1.360834 7 H 1.087943 2.148081 3.457131 3.933036 3.385732 8 H 2.143823 1.090774 2.162987 3.437812 3.887092 9 C 3.666499 2.415084 1.360082 2.456334 3.742619 10 C 4.248211 3.783243 2.496911 1.409813 2.462612 11 H 3.430540 3.889398 3.444932 2.171036 1.092863 12 H 2.170929 3.386956 3.936307 3.462164 2.152053 13 S 4.613754 3.720043 2.793099 3.077858 4.153203 14 O 4.669947 4.030909 2.882368 2.452647 3.451224 15 O 5.679626 4.674624 3.917178 4.439608 5.528074 16 H 4.575922 3.398114 2.143113 2.785903 4.210542 17 H 4.000940 2.646834 2.135358 3.438888 4.603332 18 H 4.963536 4.259162 2.834476 2.189180 3.441603 19 H 4.907394 4.658304 3.488234 2.218269 2.761329 6 7 8 9 10 6 C 0.000000 7 H 2.170308 0.000000 8 H 3.432973 2.516729 0.000000 9 C 4.205781 4.560790 2.590797 0.000000 10 C 3.718191 5.333884 4.646238 2.936861 0.000000 11 H 2.143703 4.303153 4.979377 4.615805 2.635680 12 H 1.086547 2.447368 4.304360 5.290401 4.612088 13 S 4.805711 5.502533 4.056466 2.400000 3.016005 14 O 4.429277 5.674080 4.679818 2.901939 1.915876 15 O 6.067024 6.453868 4.724654 3.179890 4.342569 16 H 4.915445 5.524189 3.626222 1.079102 2.765682 17 H 4.832443 4.714488 2.354066 1.077817 4.011184 18 H 4.628957 6.046951 4.959160 2.782722 1.049817 19 H 4.105895 5.964893 5.588377 3.996408 1.091256 11 12 13 14 15 11 H 0.000000 12 H 2.517593 0.000000 13 S 4.764980 5.780937 0.000000 14 O 3.785903 5.341877 1.442444 0.000000 15 O 6.169022 7.033883 1.410342 2.704745 0.000000 16 H 4.917727 5.995789 2.642143 2.897117 3.339434 17 H 5.553372 5.888721 2.902299 3.758351 3.264580 18 H 3.664332 5.576058 2.968975 2.052551 4.101166 19 H 2.497295 4.829154 3.635431 2.273075 4.941342 16 17 18 19 16 H 0.000000 17 H 1.788660 0.000000 18 H 2.240575 3.813440 0.000000 19 H 3.797383 5.061982 1.758204 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 2.586042 -1.205731 -0.463872 2 6 0 1.468833 -1.535855 0.234581 3 6 0 0.566985 -0.532800 0.761885 4 6 0 0.853202 0.845296 0.479573 5 6 0 2.043602 1.150205 -0.291897 6 6 0 2.887488 0.178497 -0.734063 7 1 0 3.278997 -1.953376 -0.843952 8 1 0 1.204954 -2.574237 0.439326 9 6 0 -0.586456 -0.941964 1.355166 10 6 0 -0.049702 1.886718 0.775851 11 1 0 2.248184 2.208115 -0.474444 12 1 0 3.799055 0.397386 -1.283352 13 16 0 -1.901464 -0.133976 -0.482743 14 8 0 -1.405218 1.217974 -0.401407 15 8 0 -3.082980 -0.892871 -0.613758 16 1 0 -1.139542 -0.318294 2.040433 17 1 0 -0.825292 -1.986067 1.475561 18 1 0 -0.832364 1.827365 1.473012 19 1 0 -0.024950 2.875709 0.315282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8535750 0.7391203 0.6296380 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2107673700 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.003518 -0.000798 0.010722 Ang= -1.30 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) = 0.586883749781E-02 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002728646 -0.000577768 0.000227821 2 6 -0.011158383 -0.007654385 0.001766760 3 6 -0.008683858 0.001830797 -0.001593477 4 6 0.005967423 0.031415582 -0.006128892 5 6 -0.004564107 0.001771967 -0.001822049 6 6 0.002654799 0.003016359 -0.001378276 7 1 0.000637527 -0.001439430 -0.000076380 8 1 -0.002438865 -0.000491912 -0.000252768 9 6 0.020227571 -0.000498480 0.001422371 10 6 -0.018106894 -0.018127211 0.022866551 11 1 -0.001004425 -0.001353333 0.001118533 12 1 0.000632107 0.001670744 0.000427115 13 16 -0.000451993 -0.007169510 0.001304154 14 8 0.002661668 0.004363240 0.005046646 15 8 0.001261036 0.001228208 -0.003666358 16 1 0.002875098 0.001081452 0.001681610 17 1 0.001647533 -0.001929371 0.001179423 18 1 0.013341170 -0.003796914 -0.016411207 19 1 -0.008226052 -0.003340037 -0.005711579 ------------------------------------------------------------------- Cartesian Forces: Max 0.031415582 RMS 0.008059507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023698756 RMS 0.005802597 Search for a local minimum. Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.37D-03 DEPred=-7.19D-03 R= 1.91D-01 Trust test= 1.91D-01 RLast= 5.60D-01 DXMaxT set to 1.53D+00 ITU= 0 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.00960 0.01253 0.01632 0.01661 Eigenvalues --- 0.01904 0.02003 0.02059 0.02086 0.02116 Eigenvalues --- 0.02135 0.02167 0.02207 0.03141 0.04711 Eigenvalues --- 0.08021 0.11455 0.15631 0.15958 0.15994 Eigenvalues --- 0.16000 0.16001 0.16028 0.16187 0.21071 Eigenvalues --- 0.21995 0.22446 0.24442 0.24681 0.25197 Eigenvalues --- 0.30262 0.34850 0.34883 0.34957 0.35053 Eigenvalues --- 0.36912 0.36959 0.37423 0.37614 0.40537 Eigenvalues --- 0.42652 0.43345 0.45438 0.45982 0.47425 Eigenvalues --- 0.48670 0.57274 0.72495 1.025001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.15889262D-03 EMin= 7.62711337D-03 Quartic linear search produced a step of -0.42703. Iteration 1 RMS(Cart)= 0.10558764 RMS(Int)= 0.00594887 Iteration 2 RMS(Cart)= 0.00679962 RMS(Int)= 0.00238831 Iteration 3 RMS(Cart)= 0.00005706 RMS(Int)= 0.00238791 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00238791 Iteration 1 RMS(Cart)= 0.00026638 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00002772 RMS(Int)= 0.00003671 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00003715 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00003723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56681 -0.00200 -0.00506 -0.00031 -0.00546 2.56135 R2 2.72538 0.00365 0.00728 0.00221 0.00933 2.73470 R3 2.05591 0.00046 0.00129 -0.00105 0.00024 2.05615 R4 2.73684 0.01270 0.00890 0.02185 0.03081 2.76765 R5 2.06126 -0.00017 -0.00157 0.00257 0.00100 2.06227 R6 2.71277 0.00889 0.01813 -0.00194 0.01682 2.72959 R7 2.57018 0.02328 -0.00793 0.05109 0.04297 2.61315 R8 2.74185 0.00156 0.00439 0.00889 0.01337 2.75523 R9 2.66416 -0.02370 -0.04340 0.02675 -0.01596 2.64820 R10 2.57160 -0.00380 -0.00676 0.00057 -0.00626 2.56535 R11 2.06521 -0.00112 -0.00135 -0.00063 -0.00199 2.06323 R12 2.05328 -0.00014 0.00059 -0.00161 -0.00102 2.05226 R13 4.53534 -0.00517 0.00000 0.00000 0.00000 4.53534 R14 2.03921 0.00190 0.00108 0.00463 0.00571 2.04492 R15 2.03678 0.00231 0.00337 -0.00174 0.00164 2.03841 R16 3.62048 0.01136 0.00000 0.00000 0.00000 3.62048 R17 1.98387 0.01873 0.02142 0.01677 0.03804 2.02191 R18 2.06218 -0.00365 -0.00271 -0.00373 -0.00645 2.05573 R19 2.72582 0.00467 -0.01525 0.03956 0.02423 2.75005 R20 2.66516 -0.00136 -0.00933 0.01148 0.00215 2.66731 R21 3.87876 -0.00327 -0.11952 0.18243 0.06453 3.94329 A1 2.09616 0.00218 0.00389 0.00471 0.00858 2.10474 A2 2.13709 -0.00264 -0.00227 -0.01158 -0.01384 2.12325 A3 2.04992 0.00046 -0.00163 0.00688 0.00526 2.05518 A4 2.13066 -0.00213 -0.00155 -0.00739 -0.00876 2.12191 A5 2.12571 -0.00140 0.00158 -0.01385 -0.01236 2.11335 A6 2.02677 0.00353 -0.00006 0.02127 0.02112 2.04789 A7 2.05909 -0.00359 -0.00449 -0.00035 -0.00498 2.05411 A8 2.06981 0.00798 0.01075 0.02213 0.03223 2.10204 A9 2.14560 -0.00450 -0.00625 -0.02122 -0.02662 2.11898 A10 2.05995 0.00180 0.00060 0.00563 0.00588 2.06583 A11 2.14137 -0.00376 -0.01177 -0.02261 -0.03244 2.10893 A12 2.07368 0.00211 0.01209 0.01512 0.02572 2.09940 A13 2.13115 -0.00076 -0.00120 -0.00709 -0.00801 2.12313 A14 2.03289 0.00188 -0.00074 0.01637 0.01550 2.04839 A15 2.11865 -0.00112 0.00208 -0.00919 -0.00724 2.11141 A16 2.08847 0.00251 0.00238 0.00524 0.00762 2.09609 A17 2.05265 0.00053 -0.00048 0.00644 0.00595 2.05860 A18 2.14203 -0.00304 -0.00189 -0.01163 -0.01353 2.12850 A19 2.13863 0.00167 0.00731 -0.00121 0.00652 2.14516 A20 2.12713 0.00092 0.00431 -0.01285 -0.00811 2.11902 A21 1.95559 -0.00134 0.00048 -0.01261 -0.01167 1.94392 A22 2.18372 0.00279 -0.00071 -0.01674 -0.02832 2.15540 A23 2.17274 -0.00887 -0.01530 -0.00904 -0.03633 2.13641 A24 1.92669 0.00596 0.01041 0.02386 0.02234 1.94902 A25 2.49441 -0.00302 0.01525 -0.04656 -0.03131 2.46310 A26 2.01062 -0.00446 0.04184 -0.04477 0.00037 2.01099 A27 1.17928 0.00589 0.04958 -0.08125 -0.03039 1.14889 D1 -0.03034 0.00005 -0.00405 0.01222 0.00841 -0.02194 D2 3.12240 -0.00037 -0.00170 0.00917 0.00790 3.13030 D3 3.11773 0.00030 -0.00275 0.00990 0.00713 3.12486 D4 -0.01271 -0.00012 -0.00040 0.00684 0.00662 -0.00609 D5 -0.00603 0.00031 -0.00053 0.00041 -0.00028 -0.00631 D6 3.12615 0.00043 0.00331 0.00543 0.00858 3.13473 D7 3.12940 0.00006 -0.00176 0.00256 0.00087 3.13028 D8 -0.02160 0.00017 0.00207 0.00757 0.00974 -0.01187 D9 0.04443 -0.00066 0.00914 -0.02747 -0.01813 0.02630 D10 3.04898 -0.00191 0.00876 -0.02479 -0.01524 3.03374 D11 -3.10772 -0.00028 0.00694 -0.02479 -0.01783 -3.12555 D12 -0.10317 -0.00153 0.00656 -0.02211 -0.01494 -0.11811 D13 -0.02273 0.00069 -0.00995 0.02934 0.01903 -0.00370 D14 2.97998 0.00222 -0.00076 0.01500 0.01436 2.99434 D15 -3.02091 0.00096 -0.01099 0.02280 0.01115 -3.00976 D16 -0.01820 0.00248 -0.00180 0.00847 0.00648 -0.01172 D17 2.78342 0.00300 0.03582 -0.09984 -0.06430 2.71912 D18 0.04199 -0.00062 -0.00818 -0.01422 -0.02253 0.01946 D19 -0.50241 0.00182 0.03566 -0.09505 -0.05927 -0.56168 D20 3.03933 -0.00179 -0.00835 -0.00943 -0.01750 3.02184 D21 -0.01216 -0.00029 0.00610 -0.01821 -0.01174 -0.02390 D22 -3.12030 -0.00038 -0.00032 -0.02126 -0.02147 3.14141 D23 -3.02039 -0.00127 -0.00108 -0.00139 -0.00236 -3.02275 D24 0.15465 -0.00136 -0.00750 -0.00444 -0.01209 0.14256 D25 0.36020 0.00879 0.03436 0.16372 0.19458 0.55478 D26 -2.79198 -0.00651 -0.04138 -0.08844 -0.12932 -2.92130 D27 -2.92132 0.01030 0.04283 0.14853 0.18820 -2.73312 D28 0.20968 -0.00500 -0.03291 -0.10363 -0.13570 0.07399 D29 0.02726 -0.00014 -0.00063 0.00295 0.00214 0.02941 D30 -3.10441 -0.00029 -0.00467 -0.00244 -0.00720 -3.11161 D31 3.13378 0.00001 0.00607 0.00663 0.01265 -3.13675 D32 0.00211 -0.00013 0.00203 0.00124 0.00330 0.00541 D33 -1.55364 -0.01339 -0.05951 -0.12633 -0.19045 -1.74408 D34 1.59727 0.00014 0.00939 0.09555 0.10309 1.70035 D35 1.82789 -0.00589 0.06167 -0.17637 -0.11470 1.71319 D36 2.11708 0.00448 -0.13313 0.09141 -0.04023 2.07685 Item Value Threshold Converged? Maximum Force 0.023598 0.000450 NO RMS Force 0.005677 0.000300 NO Maximum Displacement 0.506707 0.001800 NO RMS Displacement 0.107541 0.001200 NO Predicted change in Energy=-6.651773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.084087 -1.376631 -0.052578 2 6 0 -1.801670 -1.786304 -0.209777 3 6 0 -0.707130 -0.829410 -0.386753 4 6 0 -1.033675 0.577283 -0.355447 5 6 0 -2.426032 0.960840 -0.155446 6 6 0 -3.409066 0.033336 -0.027958 7 1 0 -3.900208 -2.086799 0.063627 8 1 0 -1.546191 -2.847242 -0.219047 9 6 0 0.605244 -1.264053 -0.417587 10 6 0 -0.023916 1.548892 -0.341294 11 1 0 -2.654461 2.028282 -0.134357 12 1 0 -4.451250 0.313420 0.093771 13 16 0 1.343868 -0.266608 1.636564 14 8 0 0.952667 1.077255 1.238080 15 8 0 2.464141 -0.996217 2.089266 16 1 0 1.396675 -0.710236 -0.905354 17 1 0 0.853135 -2.310284 -0.330941 18 1 0 0.924590 1.421758 -0.819796 19 1 0 -0.224038 2.594498 -0.117544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355410 0.000000 3 C 2.461920 1.464576 0.000000 4 C 2.848455 2.489493 1.444437 0.000000 5 C 2.430512 2.817726 2.492615 1.458005 0.000000 6 C 1.447143 2.434721 2.858937 2.458782 1.357524 7 H 1.088070 2.137500 3.461158 3.935730 3.392535 8 H 2.134369 1.091304 2.191755 3.465349 3.908920 9 C 3.709052 2.471672 1.382819 2.465853 3.769285 10 C 4.243428 3.781697 2.474908 1.401370 2.480021 11 H 3.432884 3.909476 3.467306 2.186602 1.091813 12 H 2.178720 3.394297 3.944034 3.457057 2.140740 13 S 4.867457 3.951311 2.935498 3.214494 4.350870 14 O 4.897217 4.228786 3.005059 2.595160 3.656648 15 O 5.959450 4.909885 4.026841 4.548323 5.725609 16 H 4.609613 3.445455 2.170056 2.804764 4.238862 17 H 4.055972 2.708731 2.151866 3.449448 4.635083 18 H 4.948645 4.253972 2.813858 2.182558 3.446807 19 H 4.894278 4.657129 3.468285 2.186611 2.742089 6 7 8 9 10 6 C 0.000000 7 H 2.178206 0.000000 8 H 3.435774 2.489894 0.000000 9 C 4.236710 4.605168 2.678540 0.000000 10 C 3.722140 5.329901 4.653843 2.883457 0.000000 11 H 2.135546 4.304065 5.000616 4.641699 2.681866 12 H 1.086008 2.462845 4.304300 5.321469 4.617029 13 S 5.044896 5.769537 4.295975 2.400000 3.013104 14 O 4.660185 5.911089 4.875365 2.888540 1.915875 15 O 6.327493 6.767386 4.983709 3.132339 4.309945 16 H 4.941444 5.557951 3.701118 1.082125 2.727619 17 H 4.873469 4.774923 2.461221 1.078682 3.957596 18 H 4.619014 6.030679 4.968905 2.734472 1.069949 19 H 4.088028 5.954963 5.600975 3.958049 1.087844 11 12 13 14 15 11 H 0.000000 12 H 2.494242 0.000000 13 S 4.938554 6.024951 0.000000 14 O 3.974847 5.576307 1.455265 0.000000 15 O 6.347612 7.315721 1.411482 2.703398 0.000000 16 H 4.950315 6.020328 2.580880 2.826053 3.192023 17 H 5.582565 5.933018 2.878977 3.734589 3.190535 18 H 3.694226 5.564411 3.009996 2.086701 4.084050 19 H 2.495564 4.808045 3.704207 2.350400 4.998955 16 17 18 19 16 H 0.000000 17 H 1.784808 0.000000 18 H 2.185311 3.764601 0.000000 19 H 3.764123 5.026204 1.785447 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 2.734352 -1.154435 -0.452216 2 6 0 1.599934 -1.548939 0.175955 3 6 0 0.626261 -0.578764 0.681628 4 6 0 0.897533 0.822500 0.459661 5 6 0 2.119677 1.188043 -0.246399 6 6 0 3.006503 0.250478 -0.667568 7 1 0 3.465939 -1.873630 -0.814757 8 1 0 1.381619 -2.606543 0.333294 9 6 0 -0.580972 -1.005138 1.204106 10 6 0 -0.065660 1.796290 0.756020 11 1 0 2.308404 2.251600 -0.405408 12 1 0 3.931409 0.518654 -1.169606 13 16 0 -2.021889 -0.120959 -0.499415 14 8 0 -1.535369 1.241344 -0.340597 15 8 0 -3.218227 -0.869760 -0.480561 16 1 0 -1.153983 -0.421358 1.912521 17 1 0 -0.826781 -2.053461 1.268538 18 1 0 -0.777799 1.700376 1.548768 19 1 0 0.024423 2.826828 0.419446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546671 0.6852069 0.5831373 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 336.3267433490 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.017665 -0.003171 -0.004927 Ang= -2.13 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) = 0.403441540016E-04 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0000 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 -0.000007042 0.003483673 0.000160491 2 6 0.004153108 0.001042996 -0.000191376 3 6 0.002919285 -0.003430109 0.002332179 4 6 0.004083457 0.012299214 0.003118983 5 6 0.004644279 -0.000066190 -0.000897903 6 6 0.001420200 -0.002068868 -0.000457140 7 1 -0.000466271 -0.000510477 -0.000062819 8 1 0.000370985 0.001561931 -0.000468846 9 6 -0.001150437 0.002976929 0.004214762 10 6 -0.009525798 -0.007781021 0.002792329 11 1 0.000754265 -0.000935895 0.000293754 12 1 -0.000321241 0.000342528 0.000173442 13 16 -0.008551337 -0.002694518 -0.005728614 14 8 -0.003419313 0.000195296 -0.000579036 15 8 0.001968038 0.001192503 -0.003433366 16 1 -0.000611654 0.001052723 0.001747163 17 1 -0.000085372 -0.000984662 0.000930842 18 1 0.006173466 -0.002783969 -0.006152285 19 1 -0.002348620 -0.002892085 0.002207442 ------------------------------------------------------------------- Cartesian Forces: Max 0.012299214 RMS 0.003519641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.016585803 RMS 0.003095804 Search for a local minimum. Step number 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.83D-03 DEPred=-6.65D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 2.5734D+00 1.3470D+00 Trust test= 8.76D-01 RLast= 4.49D-01 DXMaxT set to 1.53D+00 ITU= 1 0 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00818 0.01080 0.01456 0.01642 0.01666 Eigenvalues --- 0.01870 0.01955 0.02051 0.02068 0.02088 Eigenvalues --- 0.02134 0.02156 0.02172 0.03319 0.04565 Eigenvalues --- 0.08918 0.10922 0.14825 0.15798 0.15985 Eigenvalues --- 0.15998 0.16000 0.16008 0.16136 0.21187 Eigenvalues --- 0.22003 0.22446 0.24233 0.24443 0.27022 Eigenvalues --- 0.30118 0.34506 0.34864 0.34931 0.35029 Eigenvalues --- 0.35108 0.36982 0.37221 0.37569 0.40621 Eigenvalues --- 0.42449 0.43297 0.45746 0.46064 0.47471 Eigenvalues --- 0.48218 0.56317 0.73307 1.025491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.11572386D-03 EMin= 8.17587792D-03 Quartic linear search produced a step of -0.02868. Iteration 1 RMS(Cart)= 0.04954070 RMS(Int)= 0.00557147 Iteration 2 RMS(Cart)= 0.00923685 RMS(Int)= 0.00044758 Iteration 3 RMS(Cart)= 0.00019333 RMS(Int)= 0.00041995 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00041995 Iteration 1 RMS(Cart)= 0.00004600 RMS(Int)= 0.00000708 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000756 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000773 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56135 0.00057 0.00016 0.00091 0.00107 2.56242 R2 2.73470 -0.00216 -0.00027 -0.00105 -0.00130 2.73340 R3 2.05615 0.00068 -0.00001 0.00171 0.00170 2.05785 R4 2.76765 -0.00541 -0.00088 -0.00137 -0.00226 2.76538 R5 2.06227 -0.00143 -0.00003 -0.00277 -0.00280 2.05947 R6 2.72959 0.00154 -0.00048 -0.00200 -0.00251 2.72708 R7 2.61315 -0.00426 -0.00123 0.01273 0.01150 2.62465 R8 2.75523 -0.00634 -0.00038 -0.00983 -0.01021 2.74502 R9 2.64820 -0.01659 0.00046 -0.03791 -0.03747 2.61074 R10 2.56535 -0.00105 0.00018 -0.00271 -0.00252 2.56283 R11 2.06323 -0.00107 0.00006 -0.00290 -0.00284 2.06039 R12 2.05226 0.00042 0.00003 0.00068 0.00071 2.05296 R13 4.53534 -0.00979 0.00000 0.00000 0.00000 4.53534 R14 2.04492 -0.00070 -0.00016 -0.00296 -0.00312 2.04179 R15 2.03841 0.00101 -0.00005 0.00378 0.00373 2.04214 R16 3.62048 -0.00781 0.00000 0.00000 0.00000 3.62048 R17 2.02191 0.00352 -0.00109 0.01626 0.01519 2.03710 R18 2.05573 -0.00189 0.00018 -0.00448 -0.00429 2.05144 R19 2.75005 -0.00354 -0.00069 -0.00029 -0.00098 2.74907 R20 2.66731 -0.00016 -0.00006 0.00361 0.00354 2.67086 R21 3.94329 0.00482 -0.00185 0.13600 0.13429 4.07758 A1 2.10474 0.00027 -0.00025 0.00244 0.00217 2.10691 A2 2.12325 -0.00023 0.00040 -0.00327 -0.00286 2.12040 A3 2.05518 -0.00004 -0.00015 0.00084 0.00070 2.05588 A4 2.12191 -0.00023 0.00025 -0.00310 -0.00291 2.11900 A5 2.11335 0.00092 0.00035 0.00189 0.00227 2.11562 A6 2.04789 -0.00069 -0.00061 0.00121 0.00063 2.04851 A7 2.05411 -0.00091 0.00014 -0.00316 -0.00308 2.05103 A8 2.10204 -0.00192 -0.00092 0.00866 0.00778 2.10982 A9 2.11898 0.00290 0.00076 -0.00505 -0.00429 2.11469 A10 2.06583 0.00155 -0.00017 0.00769 0.00747 2.07330 A11 2.10893 0.00029 0.00093 -0.00961 -0.00872 2.10021 A12 2.09940 -0.00181 -0.00074 0.00317 0.00248 2.10188 A13 2.12313 -0.00037 0.00023 -0.00369 -0.00349 2.11964 A14 2.04839 -0.00032 -0.00044 0.00145 0.00103 2.04942 A15 2.11141 0.00070 0.00021 0.00226 0.00248 2.11389 A16 2.09609 -0.00029 -0.00022 0.00009 -0.00014 2.09595 A17 2.05860 0.00040 -0.00017 0.00302 0.00286 2.06146 A18 2.12850 -0.00010 0.00039 -0.00311 -0.00272 2.12578 A19 2.14516 -0.00049 -0.00019 0.01322 0.01093 2.15608 A20 2.11902 0.00014 0.00023 0.01806 0.01618 2.13520 A21 1.94392 0.00098 0.00033 0.01173 0.00987 1.95378 A22 2.15540 -0.00077 0.00081 0.01077 0.01194 2.16733 A23 2.13641 -0.00276 0.00104 -0.02719 -0.02580 2.11061 A24 1.94902 0.00427 -0.00064 0.01795 0.01771 1.96673 A25 2.46310 -0.00591 0.00090 -0.05559 -0.05469 2.40841 A26 2.01099 -0.00552 -0.00001 -0.03009 -0.03019 1.98080 A27 1.14889 -0.00615 0.00087 -0.05916 -0.05790 1.09099 D1 -0.02194 0.00015 -0.00024 0.00616 0.00596 -0.01598 D2 3.13030 0.00039 -0.00023 0.00643 0.00625 3.13655 D3 3.12486 -0.00004 -0.00020 0.00384 0.00364 3.12850 D4 -0.00609 0.00019 -0.00019 0.00410 0.00393 -0.00216 D5 -0.00631 0.00001 0.00001 0.00640 0.00640 0.00009 D6 3.13473 0.00001 -0.00025 0.00500 0.00473 3.13945 D7 3.13028 0.00020 -0.00003 0.00863 0.00863 3.13890 D8 -0.01187 0.00019 -0.00028 0.00723 0.00695 -0.00492 D9 0.02630 -0.00023 0.00052 -0.02181 -0.02124 0.00507 D10 3.03374 0.00058 0.00044 -0.01859 -0.01812 3.01562 D11 -3.12555 -0.00045 0.00051 -0.02206 -0.02150 3.13613 D12 -0.11811 0.00036 0.00043 -0.01884 -0.01839 -0.13650 D13 -0.00370 0.00012 -0.00055 0.02469 0.02418 0.02049 D14 2.99434 0.00020 -0.00041 0.03490 0.03447 3.02882 D15 -3.00976 -0.00030 -0.00032 0.02032 0.02008 -2.98969 D16 -0.01172 -0.00022 -0.00019 0.03053 0.03037 0.01865 D17 2.71912 0.00121 0.00184 0.08988 0.09200 2.81112 D18 0.01946 -0.00082 0.00065 -0.03339 -0.03299 -0.01353 D19 -0.56168 0.00172 0.00170 0.09343 0.09537 -0.46631 D20 3.02184 -0.00030 0.00050 -0.02984 -0.02962 2.99222 D21 -0.02390 0.00004 0.00034 -0.01332 -0.01299 -0.03688 D22 3.14141 -0.00016 0.00062 -0.01420 -0.01360 3.12782 D23 -3.02275 -0.00022 0.00007 -0.02238 -0.02234 -3.04509 D24 0.14256 -0.00041 0.00035 -0.02326 -0.02294 0.11962 D25 0.55478 -0.00283 -0.00558 0.00229 -0.00308 0.55169 D26 -2.92130 0.00078 0.00371 0.01130 0.01495 -2.90635 D27 -2.73312 -0.00247 -0.00540 0.01303 0.00776 -2.72536 D28 0.07399 0.00113 0.00389 0.02205 0.02579 0.09978 D29 0.02941 -0.00012 -0.00006 -0.00267 -0.00277 0.02664 D30 -3.11161 -0.00012 0.00021 -0.00122 -0.00103 -3.11264 D31 -3.13675 0.00006 -0.00036 -0.00177 -0.00216 -3.13892 D32 0.00541 0.00007 -0.00009 -0.00032 -0.00042 0.00499 D33 -1.74408 0.00101 0.00546 -0.02077 -0.01503 -1.75911 D34 1.70035 -0.00115 -0.00296 -0.02126 -0.02434 1.67601 D35 1.71319 -0.00583 0.00329 -0.23496 -0.23167 1.48152 D36 2.07685 -0.00299 0.00115 -0.01706 -0.01594 2.06090 Item Value Threshold Converged? Maximum Force 0.016431 0.000450 NO RMS Force 0.002778 0.000300 NO Maximum Displacement 0.276738 0.001800 NO RMS Displacement 0.054560 0.001200 NO Predicted change in Energy=-2.303406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074806 -1.369341 -0.051477 2 6 0 -1.796398 -1.787910 -0.222186 3 6 0 -0.697714 -0.835511 -0.387423 4 6 0 -1.023341 0.570022 -0.355737 5 6 0 -2.404595 0.963417 -0.137955 6 6 0 -3.390695 0.041517 -0.007696 7 1 0 -3.895012 -2.077006 0.059553 8 1 0 -1.548594 -2.848777 -0.251730 9 6 0 0.622199 -1.267093 -0.412492 10 6 0 -0.019693 1.519280 -0.371960 11 1 0 -2.623419 2.031035 -0.104997 12 1 0 -4.429251 0.329577 0.128854 13 16 0 1.240058 -0.253539 1.673403 14 8 0 0.878982 1.095554 1.266153 15 8 0 2.415956 -0.989920 1.942822 16 1 0 1.434547 -0.680134 -0.816209 17 1 0 0.892449 -2.307390 -0.300399 18 1 0 0.927288 1.390891 -0.870756 19 1 0 -0.229369 2.557107 -0.132338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355975 0.000000 3 C 2.459350 1.463378 0.000000 4 C 2.839403 2.485014 1.443107 0.000000 5 C 2.428667 2.819006 2.492352 1.452601 0.000000 6 C 1.446452 2.436102 2.857537 2.450472 1.356193 7 H 1.088970 2.137085 3.458874 3.927558 3.391832 8 H 2.134983 1.089825 2.189897 3.460475 3.908773 9 C 3.715997 2.481347 1.388907 2.466985 3.769884 10 C 4.216699 3.757208 2.450508 1.381544 2.459979 11 H 3.430622 3.909224 3.464850 2.181210 1.090311 12 H 2.180221 3.396895 3.943139 3.448603 2.138264 13 S 4.778941 3.894563 2.888019 3.149387 4.247999 14 O 4.841932 4.205613 2.991538 2.554515 3.573634 15 O 5.854029 4.802913 3.892149 4.421036 5.602041 16 H 4.625374 3.466849 2.180490 2.795736 4.230874 17 H 4.084239 2.739686 2.168552 3.457284 4.647049 18 H 4.930198 4.236023 2.798412 2.178079 3.438194 19 H 4.849747 4.619830 3.434279 2.151467 2.696570 6 7 8 9 10 6 C 0.000000 7 H 2.178761 0.000000 8 H 3.436086 2.489619 0.000000 9 C 4.240240 4.613456 2.690708 0.000000 10 C 3.698664 5.304485 4.629461 2.859640 0.000000 11 H 2.134563 4.303490 4.998934 4.637481 2.666936 12 H 1.086381 2.466142 4.306387 5.325370 4.594606 13 S 4.935283 5.683175 4.268252 2.400000 2.985527 14 O 4.578627 5.857648 4.873894 2.909620 1.915875 15 O 6.211728 6.675085 4.897863 2.973532 4.193649 16 H 4.945446 5.578746 3.731056 1.080471 2.673872 17 H 4.893706 4.806498 2.500831 1.080656 3.934530 18 H 4.605503 6.012184 4.948532 2.714399 1.077987 19 H 4.041993 5.911749 5.565806 3.927870 1.085573 11 12 13 14 15 11 H 0.000000 12 H 2.492123 0.000000 13 S 4.827881 5.904805 0.000000 14 O 3.875821 5.482473 1.454744 0.000000 15 O 6.222140 7.203361 1.413357 2.677568 0.000000 16 H 4.931870 6.024682 2.533373 2.792482 2.944721 17 H 5.587615 5.954691 2.869674 3.746238 3.014770 18 H 3.688318 5.551407 3.045443 2.157763 3.974999 19 H 2.451321 4.761211 3.649610 2.306590 4.887273 16 17 18 19 16 H 0.000000 17 H 1.791059 0.000000 18 H 2.132939 3.742166 0.000000 19 H 3.703515 4.995003 1.800882 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 2.709638 -1.131332 -0.455463 2 6 0 1.582051 -1.551059 0.169872 3 6 0 0.594641 -0.599905 0.681540 4 6 0 0.861383 0.805430 0.490645 5 6 0 2.069027 1.198871 -0.214232 6 6 0 2.962899 0.278813 -0.654396 7 1 0 3.451062 -1.837608 -0.826029 8 1 0 1.380809 -2.611578 0.319933 9 6 0 -0.622951 -1.038340 1.185827 10 6 0 -0.089690 1.748453 0.829511 11 1 0 2.241826 2.265832 -0.357459 12 1 0 3.880670 0.567931 -1.158709 13 16 0 -1.956675 -0.107344 -0.578947 14 8 0 -1.500709 1.258231 -0.370191 15 8 0 -3.137766 -0.860492 -0.390870 16 1 0 -1.251384 -0.441684 1.831190 17 1 0 -0.895592 -2.083741 1.210743 18 1 0 -0.796916 1.633005 1.634843 19 1 0 0.002141 2.777856 0.497300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9459388 0.7088246 0.6029155 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0143012204 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008610 0.003909 -0.001189 Ang= -1.09 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) = -0.195842302213E-02 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 0.9999 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 -0.000080298 0.002186802 0.000074462 2 6 0.004191353 0.001231855 -0.000393482 3 6 0.009134593 -0.010224581 -0.000647903 4 6 -0.004490503 -0.000925637 -0.000773199 5 6 0.001061542 0.000293771 -0.000308181 6 6 -0.000626081 -0.002539066 -0.000102423 7 1 -0.000312793 -0.000202621 -0.000056251 8 1 0.000477573 0.000847647 -0.000323871 9 6 -0.009971070 0.006442869 0.011358127 10 6 0.004378790 0.006790591 0.004247389 11 1 0.000255811 0.000025753 0.000270020 12 1 -0.000370525 -0.000039563 0.000171643 13 16 -0.006568598 -0.006756166 -0.004794370 14 8 -0.002890466 0.003675107 -0.003542511 15 8 0.005320234 0.000473916 -0.000064519 16 1 -0.000990062 -0.000294210 -0.002401436 17 1 -0.001591317 0.000214445 -0.001302044 18 1 0.003352602 -0.002274829 -0.001899958 19 1 -0.000280786 0.001073916 0.000488505 ------------------------------------------------------------------- Cartesian Forces: Max 0.011358127 RMS 0.003756410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014602630 RMS 0.002613537 Search for a local minimum. Step number 10 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.00D-03 DEPred=-2.30D-03 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-01 DXNew= 2.5734D+00 9.9829D-01 Trust test= 8.68D-01 RLast= 3.33D-01 DXMaxT set to 1.53D+00 ITU= 1 1 0 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00807 0.01031 0.01119 0.01626 0.01649 Eigenvalues --- 0.01937 0.02028 0.02041 0.02077 0.02129 Eigenvalues --- 0.02133 0.02168 0.02574 0.03207 0.05108 Eigenvalues --- 0.08738 0.11055 0.14427 0.15750 0.15989 Eigenvalues --- 0.16000 0.16000 0.16012 0.16107 0.21217 Eigenvalues --- 0.22003 0.22449 0.23301 0.24461 0.25897 Eigenvalues --- 0.30068 0.33953 0.34857 0.34934 0.35023 Eigenvalues --- 0.35104 0.36977 0.37317 0.37650 0.40645 Eigenvalues --- 0.42977 0.43470 0.44399 0.46020 0.47175 Eigenvalues --- 0.53136 0.62585 0.72744 1.029231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67931890D-03 EMin= 8.06711761D-03 Quartic linear search produced a step of -0.08185. Iteration 1 RMS(Cart)= 0.06560597 RMS(Int)= 0.00478934 Iteration 2 RMS(Cart)= 0.00520802 RMS(Int)= 0.00062757 Iteration 3 RMS(Cart)= 0.00003278 RMS(Int)= 0.00062738 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00062738 Iteration 1 RMS(Cart)= 0.00009758 RMS(Int)= 0.00001212 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00001242 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56242 0.00033 -0.00009 0.00341 0.00337 2.56579 R2 2.73340 -0.00159 0.00011 -0.00756 -0.00737 2.72603 R3 2.05785 0.00036 -0.00014 0.00147 0.00133 2.05918 R4 2.76538 -0.00503 0.00019 -0.01569 -0.01554 2.74985 R5 2.05947 -0.00071 0.00023 -0.00328 -0.00305 2.05642 R6 2.72708 0.00358 0.00021 0.00173 0.00164 2.72872 R7 2.62465 -0.01460 -0.00094 -0.02110 -0.02197 2.60268 R8 2.74502 -0.00031 0.00084 -0.01026 -0.00947 2.73555 R9 2.61074 0.00719 0.00307 0.00077 0.00355 2.61429 R10 2.56283 0.00153 0.00021 0.00374 0.00398 2.56681 R11 2.06039 -0.00002 0.00023 -0.00171 -0.00148 2.05891 R12 2.05296 0.00037 -0.00006 0.00113 0.00107 2.05403 R13 4.53534 -0.00571 0.00000 0.00000 0.00000 4.53534 R14 2.04179 -0.00001 0.00026 -0.00207 -0.00181 2.03998 R15 2.04214 -0.00074 -0.00031 -0.00083 -0.00113 2.04101 R16 3.62048 -0.00258 0.00000 0.00000 0.00000 3.62048 R17 2.03710 0.00347 -0.00124 0.01235 0.01123 2.04833 R18 2.05144 0.00119 0.00035 -0.00034 0.00002 2.05145 R19 2.74907 0.00367 0.00008 0.01162 0.01176 2.76083 R20 2.67086 0.00417 -0.00029 0.00986 0.00957 2.68043 R21 4.07758 -0.00108 -0.01099 0.13527 0.12394 4.20152 A1 2.10691 0.00030 -0.00018 0.00098 0.00081 2.10771 A2 2.12040 -0.00011 0.00023 -0.00208 -0.00184 2.11855 A3 2.05588 -0.00020 -0.00006 0.00110 0.00104 2.05692 A4 2.11900 0.00024 0.00024 -0.00157 -0.00145 2.11755 A5 2.11562 0.00060 -0.00019 0.00399 0.00385 2.11947 A6 2.04851 -0.00084 -0.00005 -0.00249 -0.00250 2.04601 A7 2.05103 0.00129 0.00025 0.00245 0.00271 2.05374 A8 2.10982 -0.00265 -0.00064 -0.01094 -0.01128 2.09854 A9 2.11469 0.00134 0.00035 0.00988 0.00984 2.12454 A10 2.07330 -0.00183 -0.00061 0.00022 -0.00030 2.07300 A11 2.10021 0.00211 0.00071 0.00536 0.00527 2.10548 A12 2.10188 -0.00034 -0.00020 -0.00718 -0.00677 2.09511 A13 2.11964 0.00008 0.00029 -0.00160 -0.00145 2.11818 A14 2.04942 -0.00026 -0.00008 0.00047 0.00044 2.04986 A15 2.11389 0.00018 -0.00020 0.00128 0.00114 2.11503 A16 2.09595 -0.00010 0.00001 -0.00078 -0.00077 2.09517 A17 2.06146 -0.00010 -0.00023 0.00214 0.00190 2.06336 A18 2.12578 0.00019 0.00022 -0.00135 -0.00113 2.12465 A19 2.15608 -0.00070 -0.00089 -0.01556 -0.01908 2.13700 A20 2.13520 -0.00154 -0.00132 -0.01596 -0.01992 2.11528 A21 1.95378 0.00131 -0.00081 -0.00157 -0.00526 1.94852 A22 2.16733 0.00131 -0.00098 -0.00874 -0.01014 2.15719 A23 2.11061 -0.00047 0.00211 -0.01237 -0.01023 2.10037 A24 1.96673 -0.00080 -0.00145 0.00998 0.00803 1.97477 A25 2.40841 -0.00891 0.00448 -0.07072 -0.06624 2.34216 A26 1.98080 -0.00365 0.00247 -0.06491 -0.06381 1.91699 A27 1.09099 -0.00088 0.00474 -0.05785 -0.05284 1.03815 D1 -0.01598 -0.00011 -0.00049 0.00317 0.00260 -0.01338 D2 3.13655 -0.00004 -0.00051 0.01157 0.01092 -3.13572 D3 3.12850 -0.00004 -0.00030 0.00006 -0.00022 3.12827 D4 -0.00216 0.00004 -0.00032 0.00846 0.00810 0.00593 D5 0.00009 0.00013 -0.00052 0.00626 0.00580 0.00589 D6 3.13945 0.00020 -0.00039 0.00886 0.00855 -3.13518 D7 3.13890 0.00005 -0.00071 0.00926 0.00853 -3.13576 D8 -0.00492 0.00013 -0.00057 0.01185 0.01128 0.00636 D9 0.00507 -0.00012 0.00174 -0.01772 -0.01602 -0.01096 D10 3.01562 -0.00020 0.00148 -0.00509 -0.00392 3.01170 D11 3.13613 -0.00019 0.00176 -0.02577 -0.02397 3.11216 D12 -0.13650 -0.00027 0.00150 -0.01314 -0.01187 -0.14837 D13 0.02049 0.00032 -0.00198 0.02288 0.02109 0.04158 D14 3.02882 -0.00027 -0.00282 0.00880 0.00601 3.03482 D15 -2.98969 0.00071 -0.00164 0.01187 0.01049 -2.97920 D16 0.01865 0.00013 -0.00249 -0.00221 -0.00460 0.01405 D17 2.81112 -0.00217 -0.00753 -0.10146 -0.10838 2.70274 D18 -0.01353 0.00138 0.00270 0.03299 0.03530 0.02177 D19 -0.46631 -0.00227 -0.00781 -0.08900 -0.09641 -0.56272 D20 2.99222 0.00128 0.00242 0.04545 0.04727 3.03949 D21 -0.03688 -0.00030 0.00106 -0.01446 -0.01355 -0.05044 D22 3.12782 -0.00035 0.00111 -0.02204 -0.02101 3.10681 D23 -3.04509 0.00010 0.00183 -0.00135 0.00050 -3.04459 D24 0.11962 0.00004 0.00188 -0.00893 -0.00696 0.11266 D25 0.55169 0.00132 0.00025 0.04479 0.04556 0.59725 D26 -2.90635 0.00137 -0.00122 0.00186 0.00142 -2.90494 D27 -2.72536 0.00062 -0.00064 0.03106 0.03079 -2.69456 D28 0.09978 0.00066 -0.00211 -0.01187 -0.01335 0.08643 D29 0.02664 0.00011 0.00023 -0.00043 -0.00011 0.02652 D30 -3.11264 0.00003 0.00008 -0.00312 -0.00297 -3.11561 D31 -3.13892 0.00016 0.00018 0.00742 0.00761 -3.13130 D32 0.00499 0.00008 0.00003 0.00472 0.00476 0.00975 D33 -1.75911 0.00169 0.00123 -0.02205 -0.01949 -1.77860 D34 1.67601 0.00163 0.00199 0.02108 0.02451 1.70052 D35 1.48152 -0.00032 0.01896 -0.19386 -0.17490 1.30662 D36 2.06090 0.00586 0.00130 0.09417 0.09472 2.15562 Item Value Threshold Converged? Maximum Force 0.014621 0.000450 NO RMS Force 0.002547 0.000300 NO Maximum Displacement 0.299657 0.001800 NO RMS Displacement 0.066495 0.001200 NO Predicted change in Energy=-1.443761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.080345 -1.362316 -0.075680 2 6 0 -1.799844 -1.788850 -0.223641 3 6 0 -0.699246 -0.846450 -0.357966 4 6 0 -1.016839 0.562080 -0.342491 5 6 0 -2.393211 0.963894 -0.143343 6 6 0 -3.388297 0.046259 -0.030535 7 1 0 -3.906633 -2.067175 0.012675 8 1 0 -1.555741 -2.848544 -0.264503 9 6 0 0.602793 -1.295423 -0.353147 10 6 0 -0.010719 1.511586 -0.338875 11 1 0 -2.603609 2.032123 -0.102201 12 1 0 -4.426758 0.341594 0.095271 13 16 0 1.271465 -0.244965 1.698539 14 8 0 0.797909 1.091521 1.346427 15 8 0 2.551661 -0.849677 1.784251 16 1 0 1.405321 -0.749557 -0.825721 17 1 0 0.831382 -2.347781 -0.270606 18 1 0 0.935043 1.385299 -0.853155 19 1 0 -0.235740 2.548162 -0.107869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357758 0.000000 3 C 2.452639 1.455156 0.000000 4 C 2.834175 2.480746 1.443975 0.000000 5 C 2.426517 2.817115 2.488559 1.447589 0.000000 6 C 1.442551 2.434769 2.852216 2.446876 1.358300 7 H 1.089672 2.138193 3.451794 3.923014 3.391485 8 H 2.137509 1.088212 2.179610 3.453817 3.905217 9 C 3.694180 2.456197 1.377282 2.464476 3.758267 10 C 4.213216 3.755946 2.456577 1.383420 2.452441 11 H 3.427856 3.906485 3.460954 2.176374 1.089529 12 H 2.178385 3.397231 3.938429 3.444968 2.139979 13 S 4.830588 3.938439 2.911133 3.170719 4.275947 14 O 4.804639 4.184491 2.983648 2.534967 3.524052 15 O 5.953288 4.883572 3.893263 4.387515 5.608602 16 H 4.589035 3.422823 2.158098 2.796563 4.222606 17 H 4.038657 2.690346 2.145797 3.447953 4.624001 18 H 4.927190 4.236877 2.810128 2.179062 3.429095 19 H 4.835768 4.611887 3.435225 2.147017 2.676909 6 7 8 9 10 6 C 0.000000 7 H 2.176498 0.000000 8 H 3.434077 2.492801 0.000000 9 C 4.222912 4.589591 2.660697 0.000000 10 C 3.694631 5.301818 4.626376 2.873309 0.000000 11 H 2.136476 4.302943 4.994525 4.627802 2.655193 12 H 1.086946 2.465668 4.306873 5.308228 4.588984 13 S 4.978744 5.742411 4.315697 2.400000 2.980021 14 O 4.529118 5.821423 4.864038 2.936685 1.915875 15 O 6.275289 6.806640 5.006357 2.926644 4.080322 16 H 4.923863 5.536776 3.672683 1.079513 2.712003 17 H 4.857443 4.754763 2.439089 1.080057 3.950761 18 H 4.600110 6.009249 4.947317 2.747121 1.083927 19 H 4.025434 5.898417 5.558000 3.941630 1.085581 11 12 13 14 15 11 H 0.000000 12 H 2.494145 0.000000 13 S 4.841900 5.948468 0.000000 14 O 3.814915 5.424475 1.460970 0.000000 15 O 6.200023 7.278058 1.418424 2.652468 0.000000 16 H 4.932824 6.004331 2.577677 2.911485 2.852380 17 H 5.568760 5.917317 2.914282 3.800620 3.070197 18 H 3.674830 5.544164 3.046652 2.223347 3.816345 19 H 2.423454 4.740764 3.651895 2.303304 4.784875 16 17 18 19 16 H 0.000000 17 H 1.786582 0.000000 18 H 2.186213 3.779682 0.000000 19 H 3.752778 5.013530 1.810645 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 2.749820 -1.079243 -0.467663 2 6 0 1.614563 -1.547622 0.111407 3 6 0 0.600220 -0.641891 0.629324 4 6 0 0.848292 0.776333 0.519035 5 6 0 2.056386 1.223105 -0.141584 6 6 0 2.978545 0.338670 -0.602425 7 1 0 3.515607 -1.756559 -0.844756 8 1 0 1.433241 -2.614742 0.223573 9 6 0 -0.607601 -1.133595 1.072381 10 6 0 -0.125660 1.692113 0.874867 11 1 0 2.205755 2.297644 -0.242220 12 1 0 3.898783 0.667960 -1.078010 13 16 0 -1.980090 -0.108306 -0.608409 14 8 0 -1.455873 1.243513 -0.428923 15 8 0 -3.190662 -0.755043 -0.250396 16 1 0 -1.212634 -0.613929 1.799864 17 1 0 -0.817492 -2.193024 1.063522 18 1 0 -0.829349 1.535317 1.684272 19 1 0 -0.027563 2.735264 0.590791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0007848 0.7021237 0.5977426 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1760005371 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.017612 -0.000073 -0.002202 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318469656497E-02 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 0.9999 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 -0.000228626 -0.000130162 -0.000189067 2 6 -0.001814634 -0.000382752 0.000774210 3 6 -0.002115745 -0.000886379 -0.000328740 4 6 -0.002791546 -0.003480814 0.000182744 5 6 -0.002068810 -0.000259775 0.000438630 6 6 -0.000829424 -0.000378042 0.000180380 7 1 -0.000141325 -0.000110283 -0.000093292 8 1 -0.000131053 -0.000363231 0.000217854 9 6 0.003123800 0.004124139 0.005232696 10 6 0.006935655 0.005539916 0.005004491 11 1 -0.000320190 0.000452231 0.000004447 12 1 -0.000126770 -0.000029816 0.000038679 13 16 -0.007119996 -0.010040584 -0.008328309 14 8 -0.003042075 0.004840751 -0.009580184 15 8 0.005214537 0.001090712 0.000617793 16 1 0.002017367 0.000782007 0.000984750 17 1 0.001105663 -0.000167751 0.001912808 18 1 0.001594407 -0.002030537 0.002243033 19 1 0.000738765 0.001430369 0.000687077 ------------------------------------------------------------------- Cartesian Forces: Max 0.010040584 RMS 0.003224979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009948876 RMS 0.002348400 Search for a local minimum. Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.23D-03 DEPred=-1.44D-03 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 2.5734D+00 9.5073D-01 Trust test= 8.49D-01 RLast= 3.17D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 0 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00799 0.00986 0.01288 0.01656 0.01700 Eigenvalues --- 0.01971 0.02034 0.02071 0.02091 0.02132 Eigenvalues --- 0.02141 0.02168 0.02844 0.03424 0.04984 Eigenvalues --- 0.08808 0.10933 0.14024 0.15683 0.15990 Eigenvalues --- 0.16000 0.16002 0.16020 0.16290 0.20220 Eigenvalues --- 0.22016 0.22354 0.22709 0.24443 0.27313 Eigenvalues --- 0.30206 0.34594 0.34855 0.34935 0.35031 Eigenvalues --- 0.35148 0.37002 0.37314 0.37797 0.40652 Eigenvalues --- 0.42931 0.43297 0.45974 0.46260 0.48011 Eigenvalues --- 0.59508 0.61408 0.75576 1.031241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58518981D-03 EMin= 7.99108468D-03 Quartic linear search produced a step of -0.09424. Iteration 1 RMS(Cart)= 0.05300792 RMS(Int)= 0.00344377 Iteration 2 RMS(Cart)= 0.00395728 RMS(Int)= 0.00039403 Iteration 3 RMS(Cart)= 0.00001535 RMS(Int)= 0.00039399 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039399 Iteration 1 RMS(Cart)= 0.00008407 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56579 0.00026 -0.00032 0.00288 0.00259 2.56839 R2 2.72603 0.00013 0.00069 -0.00460 -0.00384 2.72219 R3 2.05918 0.00017 -0.00013 0.00168 0.00156 2.06074 R4 2.74985 0.00235 0.00146 -0.00572 -0.00427 2.74557 R5 2.05642 0.00032 0.00029 -0.00209 -0.00181 2.05462 R6 2.72872 0.00112 -0.00015 0.00502 0.00462 2.73334 R7 2.60268 0.00316 0.00207 0.00066 0.00280 2.60549 R8 2.73555 0.00320 0.00089 -0.00350 -0.00264 2.73290 R9 2.61429 0.00872 -0.00033 0.00294 0.00235 2.61663 R10 2.56681 0.00111 -0.00038 0.00316 0.00281 2.56962 R11 2.05891 0.00051 0.00014 -0.00068 -0.00054 2.05837 R12 2.05403 0.00012 -0.00010 0.00117 0.00107 2.05510 R13 4.53534 -0.00995 0.00000 0.00000 0.00000 4.53534 R14 2.03998 0.00146 0.00017 0.00104 0.00121 2.04119 R15 2.04101 0.00054 0.00011 0.00157 0.00168 2.04269 R16 3.62048 -0.00475 0.00000 0.00000 0.00000 3.62048 R17 2.04833 0.00269 -0.00106 0.01838 0.01741 2.06574 R18 2.05145 0.00136 0.00000 0.00078 0.00078 2.05223 R19 2.76083 0.00468 -0.00111 0.01191 0.01084 2.77167 R20 2.68043 0.00428 -0.00090 0.00897 0.00807 2.68850 R21 4.20152 -0.00444 -0.01168 0.06387 0.05192 4.25344 A1 2.10771 0.00010 -0.00008 0.00137 0.00130 2.10901 A2 2.11855 -0.00005 0.00017 -0.00232 -0.00215 2.11640 A3 2.05692 -0.00005 -0.00010 0.00095 0.00085 2.05777 A4 2.11755 0.00028 0.00014 -0.00077 -0.00072 2.11683 A5 2.11947 -0.00037 -0.00036 0.00112 0.00079 2.12026 A6 2.04601 0.00010 0.00024 -0.00052 -0.00026 2.04575 A7 2.05374 0.00025 -0.00026 0.00012 -0.00008 2.05366 A8 2.09854 0.00232 0.00106 0.00081 0.00214 2.10068 A9 2.12454 -0.00266 -0.00093 -0.00152 -0.00279 2.12175 A10 2.07300 -0.00123 0.00003 0.00005 0.00019 2.07319 A11 2.10548 -0.00087 -0.00050 -0.00426 -0.00546 2.10002 A12 2.09511 0.00207 0.00064 0.00257 0.00373 2.09884 A13 2.11818 0.00044 0.00014 -0.00089 -0.00086 2.11732 A14 2.04986 0.00001 -0.00004 0.00133 0.00133 2.05119 A15 2.11503 -0.00045 -0.00011 -0.00033 -0.00039 2.11464 A16 2.09517 0.00016 0.00007 -0.00013 -0.00006 2.09511 A17 2.06336 -0.00015 -0.00018 0.00184 0.00165 2.06502 A18 2.12465 -0.00002 0.00011 -0.00171 -0.00161 2.12304 A19 2.13700 0.00123 0.00180 0.01139 0.01187 2.14887 A20 2.11528 0.00109 0.00188 0.01143 0.01198 2.12726 A21 1.94852 -0.00096 0.00050 0.01182 0.01092 1.95944 A22 2.15719 0.00152 0.00096 -0.00819 -0.00773 2.14946 A23 2.10037 0.00053 0.00096 0.00293 0.00378 2.10416 A24 1.97477 -0.00185 -0.00076 0.01950 0.01832 1.99309 A25 2.34216 -0.00801 0.00624 -0.07021 -0.06397 2.27820 A26 1.91699 -0.00058 0.00601 -0.05192 -0.04702 1.86997 A27 1.03815 -0.00039 0.00498 -0.02703 -0.02177 1.01639 D1 -0.01338 -0.00038 -0.00025 -0.00714 -0.00745 -0.02083 D2 -3.13572 -0.00043 -0.00103 0.00366 0.00253 -3.13319 D3 3.12827 -0.00014 0.00002 -0.00697 -0.00694 3.12133 D4 0.00593 -0.00019 -0.00076 0.00383 0.00303 0.00897 D5 0.00589 0.00011 -0.00055 0.00393 0.00342 0.00931 D6 -3.13518 0.00020 -0.00081 0.00987 0.00912 -3.12605 D7 -3.13576 -0.00012 -0.00080 0.00376 0.00293 -3.13283 D8 0.00636 -0.00003 -0.00106 0.00970 0.00863 0.01499 D9 -0.01096 0.00028 0.00151 0.00360 0.00509 -0.00587 D10 3.01170 -0.00066 0.00037 -0.00191 -0.00175 3.00995 D11 3.11216 0.00033 0.00226 -0.00674 -0.00447 3.10769 D12 -0.14837 -0.00061 0.00112 -0.01226 -0.01130 -0.15967 D13 0.04158 0.00000 -0.00199 0.00301 0.00114 0.04272 D14 3.03482 -0.00014 -0.00057 -0.00938 -0.00989 3.02493 D15 -2.97920 0.00059 -0.00099 0.00844 0.00771 -2.97149 D16 0.01405 0.00045 0.00043 -0.00395 -0.00333 0.01072 D17 2.70274 0.00189 0.01021 0.02584 0.03631 2.73905 D18 0.02177 -0.00146 -0.00333 -0.06880 -0.07224 -0.05047 D19 -0.56272 0.00113 0.00909 0.02022 0.02941 -0.53331 D20 3.03949 -0.00222 -0.00445 -0.07442 -0.07914 2.96036 D21 -0.05044 -0.00026 0.00128 -0.00620 -0.00507 -0.05551 D22 3.10681 -0.00012 0.00198 -0.01404 -0.01217 3.09464 D23 -3.04459 0.00013 -0.00005 0.00671 0.00676 -3.03783 D24 0.11266 0.00027 0.00066 -0.00113 -0.00034 0.11232 D25 0.59725 0.00103 -0.00429 -0.00950 -0.01323 0.58402 D26 -2.90494 0.00132 -0.00013 0.04324 0.04367 -2.86127 D27 -2.69456 0.00061 -0.00290 -0.02227 -0.02475 -2.71931 D28 0.08643 0.00089 0.00126 0.03047 0.03215 0.11859 D29 0.02652 0.00023 0.00001 0.00288 0.00296 0.02948 D30 -3.11561 0.00013 0.00028 -0.00328 -0.00295 -3.11856 D31 -3.13130 0.00009 -0.00072 0.01102 0.01033 -3.12098 D32 0.00975 -0.00001 -0.00045 0.00487 0.00442 0.01417 D33 -1.77860 0.00151 0.00184 0.02758 0.03081 -1.74779 D34 1.70052 0.00085 -0.00231 -0.01917 -0.02051 1.68001 D35 1.30662 0.00238 0.01648 -0.08914 -0.07265 1.23397 D36 2.15562 0.00670 -0.00893 0.13350 0.12380 2.27943 Item Value Threshold Converged? Maximum Force 0.008877 0.000450 NO RMS Force 0.002019 0.000300 NO Maximum Displacement 0.281207 0.001800 NO RMS Displacement 0.053645 0.001200 NO Predicted change in Energy=-8.619488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095370 -1.354537 -0.089530 2 6 0 -1.815652 -1.789206 -0.233135 3 6 0 -0.711847 -0.854122 -0.367806 4 6 0 -1.022492 0.558450 -0.351297 5 6 0 -2.394909 0.967339 -0.149444 6 6 0 -3.395890 0.053438 -0.040649 7 1 0 -3.925651 -2.056709 -0.007252 8 1 0 -1.577784 -2.849129 -0.279030 9 6 0 0.590386 -1.306952 -0.356655 10 6 0 -0.005286 1.497789 -0.336403 11 1 0 -2.599082 2.035932 -0.095809 12 1 0 -4.432419 0.355440 0.090049 13 16 0 1.303092 -0.276150 1.690171 14 8 0 0.716486 1.030862 1.375789 15 8 0 2.660837 -0.700869 1.704391 16 1 0 1.409828 -0.758322 -0.797391 17 1 0 0.831023 -2.349540 -0.203210 18 1 0 0.953521 1.348760 -0.839829 19 1 0 -0.210195 2.529306 -0.065532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359131 0.000000 3 C 2.451332 1.452894 0.000000 4 C 2.832819 2.480837 1.446421 0.000000 5 C 2.425973 2.817992 2.489599 1.446190 0.000000 6 C 1.440520 2.435065 2.852154 2.446336 1.359785 7 H 1.090496 2.138850 3.450326 3.922468 3.392382 8 H 2.138406 1.087255 2.176644 3.453283 3.905114 9 C 3.695729 2.456998 1.378764 2.465994 3.758633 10 C 4.212520 3.753987 2.455952 1.384661 2.454920 11 H 3.426605 3.906955 3.462377 2.175745 1.089245 12 H 2.178066 3.398739 3.938950 3.444359 2.140847 13 S 4.865873 3.964216 2.937567 3.205073 4.313428 14 O 4.729432 4.117419 2.938269 2.496005 3.465711 15 O 6.064597 4.997742 3.961374 4.402118 5.637392 16 H 4.599276 3.432903 2.166847 2.801618 4.227738 17 H 4.052100 2.705505 2.154952 3.451645 4.627226 18 H 4.925879 4.228856 2.801598 2.183548 3.440073 19 H 4.838290 4.610328 3.433746 2.150759 2.686961 6 7 8 9 10 6 C 0.000000 7 H 2.175887 0.000000 8 H 3.433253 2.492844 0.000000 9 C 4.223851 4.591166 2.661822 0.000000 10 C 3.697272 5.302081 4.622957 2.867369 0.000000 11 H 2.137342 4.303178 4.994040 4.627701 2.659936 12 H 1.087511 2.466727 4.307484 5.309582 4.591986 13 S 5.018447 5.778529 4.335599 2.400000 2.994281 14 O 4.457947 5.744156 4.801710 2.912497 1.915875 15 O 6.348077 6.939009 5.149260 2.983624 4.013371 16 H 4.932194 5.547744 3.683204 1.080152 2.702794 17 H 4.864928 4.769706 2.461237 1.080945 3.939428 18 H 4.608029 6.008055 4.933991 2.723624 1.093142 19 H 4.034749 5.902503 5.553687 3.929702 1.085996 11 12 13 14 15 11 H 0.000000 12 H 2.493937 0.000000 13 S 4.874671 5.987937 0.000000 14 O 3.764141 5.349817 1.466705 0.000000 15 O 6.196575 7.350930 1.422694 2.624380 0.000000 16 H 4.936743 6.013307 2.536109 2.899071 2.797720 17 H 5.568620 5.925094 2.847225 3.732757 3.115329 18 H 3.694153 5.555152 3.027117 2.250825 3.686321 19 H 2.439491 4.751534 3.639110 2.276287 4.670063 16 17 18 19 16 H 0.000000 17 H 1.794448 0.000000 18 H 2.156342 3.754692 0.000000 19 H 3.737458 4.990615 1.829607 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 2.776927 -1.051412 -0.468383 2 6 0 1.639061 -1.542856 0.089273 3 6 0 0.614520 -0.658249 0.617180 4 6 0 0.850317 0.766496 0.535732 5 6 0 2.056352 1.237014 -0.108904 6 6 0 2.992349 0.368765 -0.576953 7 1 0 3.554024 -1.715887 -0.847559 8 1 0 1.469059 -2.612596 0.183510 9 6 0 -0.596570 -1.166605 1.036494 10 6 0 -0.143968 1.661216 0.893729 11 1 0 2.191752 2.314072 -0.198725 12 1 0 3.910871 0.717010 -1.043560 13 16 0 -2.000239 -0.138483 -0.616588 14 8 0 -1.388683 1.188004 -0.483707 15 8 0 -3.265531 -0.621107 -0.180508 16 1 0 -1.235889 -0.660145 1.744659 17 1 0 -0.837701 -2.216312 0.944764 18 1 0 -0.867957 1.463836 1.688613 19 1 0 -0.080556 2.704359 0.598399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0530388 0.6916972 0.5934461 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1993692967 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005010 0.000490 0.000219 Ang= -0.58 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) = -0.357774295003E-02 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9999 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 0.000308796 -0.001638950 -0.000308800 2 6 -0.003082799 -0.000105337 0.000008572 3 6 0.000337992 0.000290457 -0.000777126 4 6 -0.001632892 -0.004536164 -0.001480577 5 6 -0.002981320 -0.000949756 0.000629003 6 6 -0.000350651 0.001206331 0.000454222 7 1 0.000122920 0.000129058 -0.000008689 8 1 -0.000172514 -0.000858368 0.000409227 9 6 0.006151170 0.004238162 0.012703222 10 6 0.008978165 0.002730647 0.007704404 11 1 -0.000352573 0.000572471 -0.000344253 12 1 0.000094910 -0.000129908 -0.000129970 13 16 -0.008561181 -0.006621594 -0.008351573 14 8 -0.000339043 0.005046397 -0.008458109 15 8 0.003704866 0.000051320 -0.000421410 16 1 0.000371480 -0.000328596 -0.001960156 17 1 -0.000509719 -0.000054927 -0.002172616 18 1 -0.002783065 -0.000355884 0.004155523 19 1 0.000695460 0.001314642 -0.001650895 ------------------------------------------------------------------- Cartesian Forces: Max 0.012703222 RMS 0.003636645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009928256 RMS 0.002033559 Search for a local minimum. Step number 12 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -3.93D-04 DEPred=-8.62D-04 R= 4.56D-01 Trust test= 4.56D-01 RLast= 2.27D-01 DXMaxT set to 1.53D+00 ITU= 0 1 1 1 0 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00808 0.01142 0.01291 0.01659 0.01673 Eigenvalues --- 0.01972 0.02032 0.02071 0.02094 0.02131 Eigenvalues --- 0.02137 0.02168 0.02919 0.03347 0.06003 Eigenvalues --- 0.08964 0.11189 0.14291 0.15716 0.15990 Eigenvalues --- 0.16000 0.16004 0.16020 0.16281 0.18500 Eigenvalues --- 0.22001 0.22603 0.22880 0.24405 0.27851 Eigenvalues --- 0.30884 0.34852 0.34932 0.34956 0.35055 Eigenvalues --- 0.36114 0.37003 0.37301 0.38207 0.40651 Eigenvalues --- 0.42963 0.43281 0.45991 0.46272 0.47879 Eigenvalues --- 0.55199 0.60356 0.76888 1.022831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.57687689D-04 EMin= 8.08366912D-03 Quartic linear search produced a step of -0.33928. Iteration 1 RMS(Cart)= 0.01812407 RMS(Int)= 0.00046578 Iteration 2 RMS(Cart)= 0.00051740 RMS(Int)= 0.00013036 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00013036 Iteration 1 RMS(Cart)= 0.00003579 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56839 -0.00058 -0.00088 0.00088 -0.00002 2.56836 R2 2.72219 0.00080 0.00130 -0.00189 -0.00061 2.72157 R3 2.06074 -0.00018 -0.00053 0.00040 -0.00013 2.06061 R4 2.74557 0.00330 0.00145 0.00086 0.00232 2.74790 R5 2.05462 0.00078 0.00061 0.00066 0.00127 2.05589 R6 2.73334 0.00187 -0.00157 0.00116 -0.00030 2.73304 R7 2.60549 0.00303 -0.00095 -0.00081 -0.00179 2.60370 R8 2.73290 0.00337 0.00090 0.00290 0.00382 2.73672 R9 2.61663 0.00779 -0.00080 0.01525 0.01457 2.63120 R10 2.56962 -0.00004 -0.00095 0.00204 0.00108 2.57070 R11 2.05837 0.00061 0.00018 0.00107 0.00125 2.05963 R12 2.05510 -0.00014 -0.00036 0.00028 -0.00008 2.05502 R13 4.53534 -0.00993 0.00000 0.00000 0.00000 4.53534 R14 2.04119 0.00091 -0.00041 0.00196 0.00156 2.04275 R15 2.04269 -0.00037 -0.00057 -0.00046 -0.00103 2.04166 R16 3.62048 -0.00618 0.00000 0.00000 0.00000 3.62048 R17 2.06574 -0.00291 -0.00591 0.00133 -0.00462 2.06112 R18 2.05223 0.00071 -0.00027 0.00134 0.00108 2.05331 R19 2.77167 0.00123 -0.00368 0.00912 0.00542 2.77709 R20 2.68850 0.00352 -0.00274 0.00628 0.00355 2.69205 R21 4.25344 -0.00337 -0.01762 -0.00866 -0.02614 4.22730 A1 2.10901 0.00010 -0.00044 -0.00028 -0.00073 2.10828 A2 2.11640 -0.00003 0.00073 -0.00072 0.00001 2.11642 A3 2.05777 -0.00007 -0.00029 0.00100 0.00071 2.05849 A4 2.11683 0.00075 0.00025 0.00141 0.00169 2.11852 A5 2.12026 -0.00079 -0.00027 -0.00220 -0.00248 2.11778 A6 2.04575 0.00005 0.00009 0.00074 0.00082 2.04657 A7 2.05366 -0.00072 0.00003 -0.00007 -0.00007 2.05359 A8 2.10068 0.00030 -0.00073 0.00163 0.00077 2.10145 A9 2.12175 0.00048 0.00095 -0.00085 0.00023 2.12198 A10 2.07319 -0.00089 -0.00006 -0.00177 -0.00190 2.07129 A11 2.10002 -0.00022 0.00185 -0.00136 0.00079 2.10081 A12 2.09884 0.00113 -0.00127 0.00392 0.00241 2.10125 A13 2.11732 0.00059 0.00029 0.00138 0.00171 2.11904 A14 2.05119 -0.00010 -0.00045 0.00075 0.00028 2.05147 A15 2.11464 -0.00049 0.00013 -0.00213 -0.00202 2.11262 A16 2.09511 0.00019 0.00002 -0.00040 -0.00038 2.09473 A17 2.06502 -0.00019 -0.00056 0.00074 0.00018 2.06519 A18 2.12304 0.00000 0.00055 -0.00033 0.00022 2.12326 A19 2.14887 -0.00018 -0.00403 -0.00258 -0.00665 2.14222 A20 2.12726 -0.00073 -0.00406 -0.00449 -0.00860 2.11866 A21 1.95944 -0.00004 -0.00370 -0.00084 -0.00459 1.95485 A22 2.14946 -0.00312 0.00262 -0.01473 -0.01213 2.13733 A23 2.10416 0.00282 -0.00128 0.00604 0.00452 2.10868 A24 1.99309 0.00011 -0.00622 0.00338 -0.00289 1.99020 A25 2.27820 -0.00332 0.02170 -0.03281 -0.01110 2.26709 A26 1.86997 -0.00170 0.01595 -0.02778 -0.01133 1.85864 A27 1.01639 -0.00163 0.00739 0.00370 0.01099 1.02737 D1 -0.02083 0.00006 0.00253 -0.00370 -0.00114 -0.02197 D2 -3.13319 0.00004 -0.00086 -0.00155 -0.00236 -3.13555 D3 3.12133 -0.00002 0.00236 -0.00416 -0.00180 3.11953 D4 0.00897 -0.00004 -0.00103 -0.00201 -0.00302 0.00595 D5 0.00931 -0.00006 -0.00116 0.00064 -0.00054 0.00877 D6 -3.12605 -0.00016 -0.00310 -0.00078 -0.00391 -3.12996 D7 -3.13283 0.00002 -0.00099 0.00108 0.00010 -3.13273 D8 0.01499 -0.00009 -0.00293 -0.00034 -0.00327 0.01172 D9 -0.00587 0.00009 -0.00173 0.00787 0.00616 0.00029 D10 3.00995 0.00065 0.00059 0.01402 0.01472 3.02467 D11 3.10769 0.00009 0.00152 0.00576 0.00728 3.11497 D12 -0.15967 0.00065 0.00383 0.01192 0.01583 -0.14384 D13 0.04272 -0.00030 -0.00039 -0.00906 -0.00949 0.03323 D14 3.02493 -0.00005 0.00336 -0.00307 0.00026 3.02519 D15 -2.97149 -0.00084 -0.00262 -0.01548 -0.01820 -2.98969 D16 0.01072 -0.00059 0.00113 -0.00949 -0.00844 0.00228 D17 2.73905 -0.00178 -0.01232 -0.00226 -0.01461 2.72444 D18 -0.05047 0.00164 0.02451 0.02623 0.05069 0.00022 D19 -0.53331 -0.00129 -0.00998 0.00420 -0.00573 -0.53904 D20 2.96036 0.00213 0.02685 0.03269 0.05957 3.01993 D21 -0.05551 0.00028 0.00172 0.00639 0.00818 -0.04733 D22 3.09464 0.00033 0.00413 0.00676 0.01094 3.10557 D23 -3.03783 0.00016 -0.00229 0.00090 -0.00143 -3.03926 D24 0.11232 0.00021 0.00011 0.00127 0.00133 0.11365 D25 0.58402 -0.00045 0.00449 -0.02430 -0.02005 0.56397 D26 -2.86127 -0.00118 -0.01481 -0.04523 -0.06031 -2.92158 D27 -2.71931 -0.00038 0.00840 -0.01876 -0.01053 -2.72984 D28 0.11859 -0.00111 -0.01091 -0.03968 -0.05078 0.06780 D29 0.02948 -0.00010 -0.00100 -0.00201 -0.00305 0.02643 D30 -3.11856 0.00001 0.00100 -0.00054 0.00043 -3.11812 D31 -3.12098 -0.00015 -0.00350 -0.00238 -0.00589 -3.12687 D32 0.01417 -0.00004 -0.00150 -0.00091 -0.00241 0.01176 D33 -1.74779 0.00069 -0.01045 0.02262 0.01165 -1.73614 D34 1.68001 0.00089 0.00696 0.04167 0.04809 1.72810 D35 1.23397 -0.00025 0.02465 -0.02683 -0.00218 1.23179 D36 2.27943 -0.00441 -0.04200 0.04296 0.00130 2.28072 Item Value Threshold Converged? Maximum Force 0.007952 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.096279 0.001800 NO RMS Displacement 0.018161 0.001200 NO Predicted change in Energy=-4.224760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095121 -1.356671 -0.086212 2 6 0 -1.813760 -1.788987 -0.221946 3 6 0 -0.708903 -0.853017 -0.355088 4 6 0 -1.019634 0.559364 -0.337886 5 6 0 -2.396707 0.965695 -0.148472 6 6 0 -3.397797 0.050691 -0.042870 7 1 0 -3.924347 -2.060330 -0.006962 8 1 0 -1.575652 -2.849811 -0.261289 9 6 0 0.592458 -1.305603 -0.353298 10 6 0 0.002401 1.504815 -0.321634 11 1 0 -2.605200 2.034556 -0.104110 12 1 0 -4.435755 0.351788 0.077849 13 16 0 1.297498 -0.279298 1.698437 14 8 0 0.721548 1.037419 1.391534 15 8 0 2.657196 -0.704294 1.698501 16 1 0 1.403754 -0.754396 -0.807695 17 1 0 0.822637 -2.356532 -0.254159 18 1 0 0.962185 1.337825 -0.812094 19 1 0 -0.208206 2.548565 -0.105180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359120 0.000000 3 C 2.453568 1.454124 0.000000 4 C 2.835873 2.481699 1.446260 0.000000 5 C 2.425911 2.816647 2.489796 1.448210 0.000000 6 C 1.440195 2.434267 2.853825 2.449784 1.360354 7 H 1.090428 2.138790 3.452228 3.925514 3.392718 8 H 2.137499 1.087929 2.178816 3.455068 3.904477 9 C 3.697591 2.457803 1.377816 2.465193 3.759768 10 C 4.223525 3.762646 2.463015 1.392371 2.465026 11 H 3.426480 3.906372 3.463670 2.178270 1.089909 12 H 2.177854 3.398183 3.940611 3.447579 2.141452 13 S 4.862181 3.955623 2.927757 3.196727 4.313726 14 O 4.741557 4.125491 2.944593 2.500230 3.478546 15 O 6.058048 4.985391 3.945880 4.388939 5.634014 16 H 4.595993 3.430142 2.162845 2.796336 4.223363 17 H 4.046820 2.696986 2.148572 3.450134 4.627369 18 H 4.924322 4.222689 2.793059 2.181394 3.443985 19 H 4.856491 4.626640 3.447305 2.160900 2.701276 6 7 8 9 10 6 C 0.000000 7 H 2.175995 0.000000 8 H 3.432321 2.490850 0.000000 9 C 4.225876 4.592504 2.663408 0.000000 10 C 3.708575 5.313062 4.632133 2.871866 0.000000 11 H 2.137213 4.303217 4.994167 4.630742 2.669742 12 H 1.087469 2.467193 4.306441 5.311850 4.602856 13 S 5.018648 5.774783 4.324702 2.400000 2.990154 14 O 4.472153 5.756404 4.808275 2.924184 1.915875 15 O 6.345496 6.932831 5.134298 2.972305 4.001130 16 H 4.928287 5.543943 3.683230 1.080975 2.702606 17 H 4.863274 4.762636 2.448503 1.080400 3.948080 18 H 4.610625 6.006155 4.927504 2.708302 1.090698 19 H 4.051759 5.921255 5.571063 3.944266 1.086565 11 12 13 14 15 11 H 0.000000 12 H 2.493140 0.000000 13 S 4.882022 5.991223 0.000000 14 O 3.781334 5.365970 1.469575 0.000000 15 O 6.200283 7.351991 1.424571 2.621931 0.000000 16 H 4.934065 6.008968 2.552980 2.917638 2.802614 17 H 5.572632 5.924180 2.890160 3.773251 3.147757 18 H 3.703094 5.558959 3.005043 2.236990 3.653272 19 H 2.451486 4.767756 3.676546 2.321241 4.695199 16 17 18 19 16 H 0.000000 17 H 1.791909 0.000000 18 H 2.138315 3.738855 0.000000 19 H 3.741858 5.014460 1.826317 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 2.778293 -1.051211 -0.466571 2 6 0 1.636492 -1.541321 0.084145 3 6 0 0.609702 -0.656811 0.611231 4 6 0 0.844231 0.767965 0.529510 5 6 0 2.058615 1.237089 -0.104926 6 6 0 2.996534 0.368570 -0.570271 7 1 0 3.556016 -1.716540 -0.842759 8 1 0 1.464905 -2.612038 0.171968 9 6 0 -0.596998 -1.166092 1.038883 10 6 0 -0.155987 1.667711 0.888281 11 1 0 2.200375 2.314604 -0.187178 12 1 0 3.919565 0.716688 -1.027890 13 16 0 -1.995745 -0.142685 -0.621280 14 8 0 -1.398151 1.193576 -0.491140 15 8 0 -3.257670 -0.626995 -0.171401 16 1 0 -1.224518 -0.657601 1.757328 17 1 0 -0.808671 -2.224607 0.994109 18 1 0 -0.884517 1.451733 1.670725 19 1 0 -0.069947 2.722685 0.642818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0477721 0.6923454 0.5934503 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0592188446 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000457 0.000335 -0.000561 Ang= 0.09 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) = -0.401015142018E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9999 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 0.000523377 -0.001379586 -0.000198078 2 6 -0.002247281 -0.000056055 -0.000061160 3 6 -0.002499282 0.001893418 -0.000121204 4 6 0.000613212 0.000176248 -0.000454411 5 6 -0.001137757 -0.000865707 0.000192923 6 6 0.000296065 0.001528277 0.000088620 7 1 0.000098704 0.000122612 0.000047275 8 1 -0.000048982 -0.000469937 0.000347083 9 6 0.006494079 0.004014771 0.009651720 10 6 0.002908380 -0.002859228 0.006432166 11 1 -0.000024485 0.000204650 -0.000149211 12 1 0.000145739 -0.000074527 -0.000037338 13 16 -0.007259194 -0.006867143 -0.009653025 14 8 -0.001437374 0.004798831 -0.009657624 15 8 0.002700074 0.000387790 -0.000171644 16 1 0.000824426 -0.000212939 -0.000578881 17 1 0.000574997 0.000076252 0.000280072 18 1 -0.001474645 0.000041959 0.003363387 19 1 0.000949947 -0.000459688 0.000679333 ------------------------------------------------------------------- Cartesian Forces: Max 0.009657624 RMS 0.003155533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011272726 RMS 0.001751836 Search for a local minimum. Step number 13 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 DE= -4.32D-04 DEPred=-4.22D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 2.5734D+00 4.0907D-01 Trust test= 1.02D+00 RLast= 1.36D-01 DXMaxT set to 1.53D+00 ITU= 1 0 1 1 1 0 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.01142 0.01484 0.01665 0.01853 Eigenvalues --- 0.01955 0.02018 0.02068 0.02104 0.02129 Eigenvalues --- 0.02145 0.02170 0.02513 0.03823 0.05994 Eigenvalues --- 0.08714 0.10052 0.14144 0.15544 0.15970 Eigenvalues --- 0.16000 0.16002 0.16013 0.16303 0.16765 Eigenvalues --- 0.21988 0.22600 0.22734 0.24447 0.27925 Eigenvalues --- 0.31533 0.33715 0.34858 0.34936 0.35023 Eigenvalues --- 0.35118 0.37056 0.37380 0.38053 0.40648 Eigenvalues --- 0.43052 0.43531 0.45996 0.46637 0.47945 Eigenvalues --- 0.53594 0.65723 0.73456 1.010061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.16782038D-04 EMin= 1.04984273D-02 Quartic linear search produced a step of 0.03059. Iteration 1 RMS(Cart)= 0.02877538 RMS(Int)= 0.00034676 Iteration 2 RMS(Cart)= 0.00048596 RMS(Int)= 0.00005702 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005702 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56836 -0.00060 0.00000 -0.00022 -0.00022 2.56815 R2 2.72157 0.00093 -0.00002 -0.00060 -0.00062 2.72095 R3 2.06061 -0.00015 0.00000 -0.00005 -0.00005 2.06056 R4 2.74790 0.00193 0.00007 0.00164 0.00171 2.74960 R5 2.05589 0.00043 0.00004 0.00111 0.00114 2.05703 R6 2.73304 -0.00002 -0.00001 0.00123 0.00122 2.73426 R7 2.60370 0.00464 -0.00005 0.00704 0.00699 2.61068 R8 2.73672 0.00055 0.00012 0.00076 0.00088 2.73760 R9 2.63120 -0.00031 0.00045 0.00566 0.00611 2.63731 R10 2.57070 -0.00077 0.00003 -0.00003 0.00001 2.57070 R11 2.05963 0.00020 0.00004 0.00096 0.00100 2.06063 R12 2.05502 -0.00016 0.00000 -0.00013 -0.00013 2.05489 R13 4.53534 -0.01127 0.00000 0.00000 0.00000 4.53534 R14 2.04275 0.00075 0.00005 0.00275 0.00280 2.04554 R15 2.04166 0.00007 -0.00003 -0.00040 -0.00043 2.04123 R16 3.62048 -0.00734 0.00000 0.00000 0.00000 3.62048 R17 2.06112 -0.00149 -0.00014 -0.00346 -0.00360 2.05752 R18 2.05331 -0.00049 0.00003 -0.00069 -0.00066 2.05265 R19 2.77709 0.00096 0.00017 0.00815 0.00831 2.78541 R20 2.69205 0.00246 0.00011 0.00562 0.00573 2.69777 R21 4.22730 -0.00342 -0.00080 -0.04267 -0.04346 4.18384 A1 2.10828 -0.00004 -0.00002 -0.00059 -0.00062 2.10766 A2 2.11642 0.00005 0.00000 0.00000 0.00000 2.11642 A3 2.05849 -0.00002 0.00002 0.00059 0.00062 2.05910 A4 2.11852 0.00007 0.00005 0.00162 0.00166 2.12017 A5 2.11778 -0.00023 -0.00008 -0.00181 -0.00189 2.11589 A6 2.04657 0.00016 0.00003 0.00030 0.00032 2.04689 A7 2.05359 -0.00048 0.00000 -0.00126 -0.00127 2.05232 A8 2.10145 0.00106 0.00002 0.00090 0.00093 2.10238 A9 2.12198 -0.00059 0.00001 0.00008 0.00010 2.12208 A10 2.07129 0.00018 -0.00006 -0.00080 -0.00087 2.07041 A11 2.10081 -0.00088 0.00002 -0.00122 -0.00119 2.09962 A12 2.10125 0.00067 0.00007 0.00089 0.00095 2.10220 A13 2.11904 0.00016 0.00005 0.00157 0.00162 2.12066 A14 2.05147 -0.00012 0.00001 -0.00062 -0.00062 2.05086 A15 2.11262 -0.00005 -0.00006 -0.00095 -0.00101 2.11161 A16 2.09473 0.00011 -0.00001 -0.00041 -0.00043 2.09431 A17 2.06519 -0.00009 0.00001 0.00035 0.00035 2.06555 A18 2.12326 -0.00003 0.00001 0.00006 0.00007 2.12332 A19 2.14222 0.00038 -0.00020 -0.00335 -0.00378 2.13844 A20 2.11866 0.00046 -0.00026 -0.00430 -0.00478 2.11388 A21 1.95485 -0.00074 -0.00014 -0.00471 -0.00510 1.94975 A22 2.13733 -0.00076 -0.00037 -0.00641 -0.00696 2.13038 A23 2.10868 0.00111 0.00014 0.01094 0.01090 2.11957 A24 1.99020 -0.00019 -0.00009 0.00588 0.00560 1.99580 A25 2.26709 -0.00317 -0.00034 -0.02457 -0.02491 2.24218 A26 1.85864 -0.00109 -0.00035 -0.02207 -0.02240 1.83624 A27 1.02737 -0.00213 0.00034 0.01803 0.01837 1.04574 D1 -0.02197 -0.00006 -0.00003 -0.00471 -0.00475 -0.02672 D2 -3.13555 -0.00017 -0.00007 -0.00895 -0.00902 3.13862 D3 3.11953 0.00001 -0.00006 -0.00125 -0.00131 3.11821 D4 0.00595 -0.00009 -0.00009 -0.00549 -0.00558 0.00037 D5 0.00877 -0.00005 -0.00002 -0.00137 -0.00140 0.00737 D6 -3.12996 0.00002 -0.00012 0.00063 0.00051 -3.12945 D7 -3.13273 -0.00013 0.00000 -0.00472 -0.00472 -3.13745 D8 0.01172 -0.00006 -0.00010 -0.00272 -0.00282 0.00890 D9 0.00029 0.00016 0.00019 0.01022 0.01041 0.01071 D10 3.02467 0.00000 0.00045 0.00763 0.00809 3.03276 D11 3.11497 0.00026 0.00022 0.01426 0.01448 3.12945 D12 -0.14384 0.00010 0.00048 0.01167 0.01216 -0.13168 D13 0.03323 -0.00014 -0.00029 -0.00977 -0.01005 0.02318 D14 3.02519 -0.00033 0.00001 -0.01819 -0.01817 3.00702 D15 -2.98969 -0.00010 -0.00056 -0.00720 -0.00776 -2.99744 D16 0.00228 -0.00029 -0.00026 -0.01562 -0.01587 -0.01360 D17 2.72444 -0.00021 -0.00045 -0.03281 -0.03321 2.69123 D18 0.00022 -0.00031 0.00155 0.00485 0.00636 0.00658 D19 -0.53904 -0.00036 -0.00018 -0.03559 -0.03572 -0.57476 D20 3.01993 -0.00046 0.00182 0.00207 0.00385 3.02377 D21 -0.04733 0.00002 0.00025 0.00412 0.00438 -0.04295 D22 3.10557 0.00002 0.00033 0.00446 0.00479 3.11037 D23 -3.03926 0.00035 -0.00004 0.01274 0.01270 -3.02655 D24 0.11365 0.00034 0.00004 0.01307 0.01311 0.12676 D25 0.56397 0.00004 -0.00061 0.00543 0.00478 0.56874 D26 -2.92158 0.00059 -0.00184 0.04354 0.04172 -2.87986 D27 -2.72984 -0.00020 -0.00032 -0.00329 -0.00365 -2.73349 D28 0.06780 0.00035 -0.00155 0.03482 0.03329 0.10109 D29 0.02643 0.00007 -0.00009 0.00161 0.00152 0.02795 D30 -3.11812 0.00000 0.00001 -0.00046 -0.00045 -3.11857 D31 -3.12687 0.00008 -0.00018 0.00127 0.00110 -3.12577 D32 0.01176 0.00000 -0.00007 -0.00080 -0.00087 0.01089 D33 -1.73614 0.00004 0.00036 -0.01656 -0.01624 -1.75238 D34 1.72810 -0.00073 0.00147 -0.05344 -0.05195 1.67614 D35 1.23179 0.00032 -0.00007 -0.00316 -0.00323 1.22856 D36 2.28072 -0.00188 0.00004 0.00107 0.00112 2.28184 Item Value Threshold Converged? Maximum Force 0.004587 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.105430 0.001800 NO RMS Displacement 0.028636 0.001200 NO Predicted change in Energy=-2.117434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106125 -1.356975 -0.095189 2 6 0 -1.823656 -1.790037 -0.216109 3 6 0 -0.715892 -0.856246 -0.350258 4 6 0 -1.025489 0.557088 -0.336985 5 6 0 -2.404970 0.963803 -0.162990 6 6 0 -3.408190 0.050486 -0.063118 7 1 0 -3.935787 -2.060143 -0.016539 8 1 0 -1.586324 -2.852150 -0.238408 9 6 0 0.588475 -1.311387 -0.342851 10 6 0 0.000582 1.502339 -0.299766 11 1 0 -2.613787 2.033413 -0.125841 12 1 0 -4.446830 0.353279 0.046347 13 16 0 1.332520 -0.273284 1.689078 14 8 0 0.741481 1.047306 1.407451 15 8 0 2.706660 -0.658160 1.648426 16 1 0 1.395065 -0.774187 -0.825074 17 1 0 0.811999 -2.363555 -0.244087 18 1 0 0.963620 1.329088 -0.777271 19 1 0 -0.194758 2.541100 -0.049389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359005 0.000000 3 C 2.455404 1.455027 0.000000 4 C 2.837454 2.482071 1.446906 0.000000 5 C 2.425330 2.815028 2.490107 1.448675 0.000000 6 C 1.439867 2.433451 2.855361 2.451308 1.360357 7 H 1.090399 2.138664 3.453761 3.927138 3.392506 8 H 2.136787 1.088535 2.180321 3.456466 3.903507 9 C 3.703173 2.462427 1.381514 2.469031 3.764247 10 C 4.227193 3.764915 2.465524 1.395603 2.468889 11 H 3.426086 3.905282 3.464462 2.178717 1.090436 12 H 2.177726 3.397607 3.942099 3.448775 2.141436 13 S 4.905055 3.986443 2.948682 3.217865 4.350790 14 O 4.779391 4.155285 2.972708 2.530920 3.517587 15 O 6.108765 5.028061 3.968355 4.398593 5.660455 16 H 4.597074 3.429716 2.165254 2.805282 4.230749 17 H 4.048095 2.697477 2.148884 3.451832 4.628907 18 H 4.923718 4.220515 2.789047 2.178622 3.443570 19 H 4.865505 4.630318 3.450226 2.170053 2.717684 6 7 8 9 10 6 C 0.000000 7 H 2.176071 0.000000 8 H 3.431504 2.489272 0.000000 9 C 4.231582 4.597397 2.667323 0.000000 10 C 3.712629 5.316625 4.635042 2.874810 0.000000 11 H 2.137057 4.303119 4.993704 4.635652 2.673428 12 H 1.087400 2.467738 4.305619 5.317602 4.606474 13 S 5.064519 5.818681 4.345735 2.400000 2.980335 14 O 4.513978 5.793171 4.830455 2.941157 1.915875 15 O 6.389285 6.989976 5.177205 2.979698 3.973168 16 H 4.932740 5.543049 3.681140 1.082456 2.720865 17 H 4.865218 4.762910 2.447593 1.080173 3.950524 18 H 4.610593 6.005813 4.927001 2.702141 1.088793 19 H 4.065648 5.930245 5.573090 3.942237 1.086218 11 12 13 14 15 11 H 0.000000 12 H 2.492497 0.000000 13 S 4.918142 6.040863 0.000000 14 O 3.818536 5.408591 1.473973 0.000000 15 O 6.220912 7.400141 1.427601 2.613161 0.000000 16 H 4.943930 6.013177 2.564328 2.954519 2.802132 17 H 5.575242 5.926282 2.894357 3.790320 3.174857 18 H 3.703819 5.559093 2.964214 2.213992 3.587666 19 H 2.472912 4.782869 3.643569 2.286995 4.640696 16 17 18 19 16 H 0.000000 17 H 1.789861 0.000000 18 H 2.147603 3.734018 0.000000 19 H 3.757706 5.010699 1.827738 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 2.806576 -1.033517 -0.466466 2 6 0 1.659433 -1.536354 0.060894 3 6 0 0.622600 -0.665586 0.593667 4 6 0 0.848890 0.762126 0.530669 5 6 0 2.070551 1.244917 -0.080165 6 6 0 3.019704 0.388330 -0.544857 7 1 0 3.590622 -1.689938 -0.845088 8 1 0 1.489132 -2.609780 0.121404 9 6 0 -0.587395 -1.188917 1.006727 10 6 0 -0.169273 1.652279 0.875167 11 1 0 2.208709 2.324632 -0.144814 12 1 0 3.946915 0.747954 -0.984618 13 16 0 -2.015702 -0.149013 -0.617630 14 8 0 -1.421432 1.194788 -0.500834 15 8 0 -3.278159 -0.606903 -0.133292 16 1 0 -1.206785 -0.705493 1.751285 17 1 0 -0.785885 -2.249127 0.949014 18 1 0 -0.907019 1.418222 1.640945 19 1 0 -0.114249 2.704982 0.613138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0707154 0.6836536 0.5858313 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5667652359 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004116 -0.000372 -0.001837 Ang= -0.52 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) = -0.415094776952E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9999 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 0.000349116 -0.000935362 0.000050882 2 6 -0.000572586 0.000044129 0.000048664 3 6 -0.001079833 0.002434418 0.000505747 4 6 0.001969201 0.000858921 0.001247276 5 6 0.000027172 -0.000316906 0.000087023 6 6 0.000283312 0.001215515 -0.000039681 7 1 0.000060221 0.000108939 -0.000000531 8 1 0.000032687 -0.000145181 0.000068918 9 6 0.004868457 0.005486770 0.008629013 10 6 0.002618097 -0.005048654 0.009335230 11 1 0.000102692 -0.000003108 -0.000140072 12 1 0.000100590 -0.000047304 -0.000086092 13 16 -0.006477033 -0.006894329 -0.010291806 14 8 -0.002966985 0.002483496 -0.010869186 15 8 0.000930096 0.000376100 -0.000401383 16 1 0.000280246 -0.000074291 0.000532924 17 1 0.000687879 0.000123670 0.000947776 18 1 -0.000912559 0.000646327 0.001476677 19 1 -0.000300771 -0.000313150 -0.001101380 ------------------------------------------------------------------- Cartesian Forces: Max 0.010869186 RMS 0.003246152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013514355 RMS 0.002030655 Search for a local minimum. Step number 14 out of a maximum of 94 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= -1.41D-04 DEPred=-2.12D-04 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 2.5734D+00 3.5450D-01 Trust test= 6.65D-01 RLast= 1.18D-01 DXMaxT set to 1.53D+00 ITU= 1 1 0 1 1 1 0 1 1 0 0 1 1 0 Eigenvalues --- 0.00961 0.01316 0.01425 0.01557 0.01730 Eigenvalues --- 0.01973 0.02062 0.02089 0.02121 0.02138 Eigenvalues --- 0.02167 0.02187 0.03016 0.04228 0.06193 Eigenvalues --- 0.08887 0.09404 0.14038 0.14837 0.15948 Eigenvalues --- 0.15998 0.16000 0.16020 0.16094 0.16472 Eigenvalues --- 0.21984 0.22584 0.22699 0.24435 0.27869 Eigenvalues --- 0.31289 0.32625 0.34858 0.34937 0.35015 Eigenvalues --- 0.35098 0.37053 0.37375 0.38043 0.40654 Eigenvalues --- 0.43073 0.43526 0.45973 0.46283 0.48056 Eigenvalues --- 0.54591 0.65761 0.82917 1.005541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-9.54600012D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75569 0.24431 Iteration 1 RMS(Cart)= 0.01425573 RMS(Int)= 0.00018242 Iteration 2 RMS(Cart)= 0.00021936 RMS(Int)= 0.00002180 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002180 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56815 -0.00017 0.00005 -0.00136 -0.00130 2.56684 R2 2.72095 0.00088 0.00015 0.00091 0.00106 2.72202 R3 2.06056 -0.00012 0.00001 -0.00004 -0.00003 2.06052 R4 2.74960 0.00032 -0.00042 0.00202 0.00160 2.75121 R5 2.05703 0.00015 -0.00028 0.00090 0.00062 2.05765 R6 2.73426 -0.00196 -0.00030 0.00166 0.00135 2.73561 R7 2.61068 0.00165 -0.00171 0.00036 -0.00135 2.60933 R8 2.73760 -0.00071 -0.00021 0.00120 0.00098 2.73858 R9 2.63731 -0.00412 -0.00149 0.00195 0.00045 2.63776 R10 2.57070 -0.00066 0.00000 -0.00131 -0.00131 2.56940 R11 2.06063 -0.00003 -0.00024 0.00061 0.00036 2.06099 R12 2.05489 -0.00012 0.00003 -0.00018 -0.00015 2.05474 R13 4.53534 -0.01351 0.00000 0.00000 0.00000 4.53534 R14 2.04554 -0.00007 -0.00068 0.00279 0.00210 2.04765 R15 2.04123 0.00011 0.00010 -0.00006 0.00005 2.04128 R16 3.62048 -0.00944 0.00000 0.00000 0.00000 3.62048 R17 2.05752 -0.00134 0.00088 -0.00247 -0.00158 2.05594 R18 2.05265 -0.00050 0.00016 -0.00130 -0.00114 2.05151 R19 2.78541 0.00020 -0.00203 0.00428 0.00225 2.78766 R20 2.69777 0.00081 -0.00140 0.00428 0.00288 2.70066 R21 4.18384 -0.00156 0.01062 -0.03561 -0.02500 4.15884 A1 2.10766 -0.00010 0.00015 -0.00026 -0.00011 2.10755 A2 2.11642 0.00010 0.00000 0.00010 0.00011 2.11653 A3 2.05910 0.00000 -0.00015 0.00015 0.00000 2.05911 A4 2.12017 -0.00030 -0.00040 0.00111 0.00069 2.12086 A5 2.11589 0.00014 0.00046 -0.00112 -0.00065 2.11524 A6 2.04689 0.00016 -0.00008 0.00005 -0.00002 2.04687 A7 2.05232 -0.00011 0.00031 -0.00091 -0.00062 2.05170 A8 2.10238 0.00095 -0.00023 0.00113 0.00093 2.10330 A9 2.12208 -0.00082 -0.00002 -0.00027 -0.00030 2.12178 A10 2.07041 0.00099 0.00021 -0.00092 -0.00072 2.06970 A11 2.09962 -0.00163 0.00029 0.00079 0.00107 2.10069 A12 2.10220 0.00064 -0.00023 0.00045 0.00025 2.10245 A13 2.12066 -0.00035 -0.00040 0.00151 0.00110 2.12176 A14 2.05086 0.00005 0.00015 -0.00128 -0.00113 2.04973 A15 2.11161 0.00029 0.00025 -0.00023 0.00003 2.11164 A16 2.09431 -0.00013 0.00010 -0.00028 -0.00018 2.09412 A17 2.06555 0.00005 -0.00009 0.00002 -0.00006 2.06549 A18 2.12332 0.00008 -0.00002 0.00025 0.00024 2.12356 A19 2.13844 0.00030 0.00092 0.00378 0.00461 2.14305 A20 2.11388 0.00083 0.00117 0.00432 0.00539 2.11927 A21 1.94975 -0.00054 0.00125 0.00018 0.00132 1.95108 A22 2.13038 -0.00039 0.00170 0.00025 0.00195 2.13233 A23 2.11957 0.00021 -0.00266 -0.00028 -0.00292 2.11665 A24 1.99580 0.00028 -0.00137 -0.00136 -0.00271 1.99309 A25 2.24218 -0.00187 0.00609 -0.02633 -0.02025 2.22193 A26 1.83624 0.00168 0.00547 -0.01336 -0.00792 1.82832 A27 1.04574 -0.00394 -0.00449 0.01505 0.01057 1.05632 D1 -0.02672 0.00003 0.00116 -0.00231 -0.00116 -0.02788 D2 3.13862 0.00013 0.00220 -0.00378 -0.00158 3.13704 D3 3.11821 -0.00008 0.00032 -0.00265 -0.00233 3.11589 D4 0.00037 0.00002 0.00136 -0.00411 -0.00275 -0.00238 D5 0.00737 -0.00016 0.00034 -0.00465 -0.00431 0.00306 D6 -3.12945 -0.00011 -0.00012 -0.00328 -0.00341 -3.13286 D7 -3.13745 -0.00006 0.00115 -0.00433 -0.00318 -3.14063 D8 0.00890 -0.00001 0.00069 -0.00296 -0.00227 0.00663 D9 0.01071 0.00021 -0.00254 0.01303 0.01048 0.02119 D10 3.03276 0.00027 -0.00198 0.01255 0.01057 3.04332 D11 3.12945 0.00011 -0.00354 0.01442 0.01088 3.14034 D12 -0.13168 0.00017 -0.00297 0.01394 0.01097 -0.12072 D13 0.02318 -0.00029 0.00246 -0.01679 -0.01432 0.00885 D14 3.00702 -0.00020 0.00444 -0.01444 -0.01000 2.99702 D15 -2.99744 -0.00048 0.00189 -0.01640 -0.01449 -3.01194 D16 -0.01360 -0.00040 0.00388 -0.01406 -0.01017 -0.02377 D17 2.69123 0.00043 0.00811 -0.00305 0.00509 2.69632 D18 0.00658 -0.00101 -0.00155 -0.02520 -0.02677 -0.02019 D19 -0.57476 0.00055 0.00873 -0.00359 0.00516 -0.56961 D20 3.02377 -0.00088 -0.00094 -0.02574 -0.02670 2.99707 D21 -0.04295 0.00016 -0.00107 0.01056 0.00949 -0.03346 D22 3.11037 0.00012 -0.00117 0.01053 0.00936 3.11972 D23 -3.02655 0.00029 -0.00310 0.00818 0.00508 -3.02147 D24 0.12676 0.00025 -0.00320 0.00815 0.00495 0.13171 D25 0.56874 -0.00079 -0.00117 -0.02620 -0.02734 0.54140 D26 -2.87986 -0.00038 -0.01019 -0.03201 -0.04219 -2.92205 D27 -2.73349 -0.00068 0.00089 -0.02393 -0.02302 -2.75651 D28 0.10109 -0.00027 -0.00813 -0.02974 -0.03787 0.06323 D29 0.02795 0.00004 -0.00037 0.00037 0.00000 0.02795 D30 -3.11857 -0.00001 0.00011 -0.00104 -0.00093 -3.11950 D31 -3.12577 0.00009 -0.00027 0.00039 0.00013 -3.12565 D32 0.01089 0.00003 0.00021 -0.00102 -0.00081 0.01009 D33 -1.75238 0.00176 0.00397 0.01568 0.01970 -1.73269 D34 1.67614 0.00138 0.01269 0.02096 0.03368 1.70983 D35 1.22856 -0.00043 0.00079 -0.01241 -0.01162 1.21694 D36 2.28184 -0.00226 -0.00027 0.00087 0.00057 2.28242 Item Value Threshold Converged? Maximum Force 0.003893 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.053583 0.001800 NO RMS Displacement 0.014254 0.001200 NO Predicted change in Energy=-1.301380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.102476 -1.356255 -0.088478 2 6 0 -1.820690 -1.788763 -0.210867 3 6 0 -0.712821 -0.855095 -0.353921 4 6 0 -1.022038 0.558980 -0.334376 5 6 0 -2.402845 0.964510 -0.163832 6 6 0 -3.405410 0.051713 -0.062069 7 1 0 -3.931590 -2.059533 -0.005385 8 1 0 -1.583150 -2.851270 -0.227395 9 6 0 0.590891 -1.309958 -0.360573 10 6 0 0.003559 1.504925 -0.293049 11 1 0 -2.612051 2.034378 -0.130863 12 1 0 -4.444214 0.354305 0.045604 13 16 0 1.310481 -0.290603 1.689575 14 8 0 0.726065 1.036436 1.418407 15 8 0 2.690999 -0.656337 1.636527 16 1 0 1.397494 -0.772283 -0.844738 17 1 0 0.822179 -2.358455 -0.242307 18 1 0 0.975120 1.326319 -0.748917 19 1 0 -0.200909 2.548765 -0.075914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358314 0.000000 3 C 2.456028 1.455875 0.000000 4 C 2.838453 2.482941 1.447621 0.000000 5 C 2.425100 2.814539 2.490638 1.449196 0.000000 6 C 1.440430 2.433276 2.856137 2.451925 1.359667 7 H 1.090383 2.138092 3.454363 3.928147 3.392197 8 H 2.136052 1.088861 2.181328 3.457759 3.903347 9 C 3.703665 2.463207 1.380800 2.468837 3.764886 10 C 4.227961 3.766035 2.467104 1.395840 2.469722 11 H 3.426179 3.905004 3.464951 2.178614 1.090629 12 H 2.178131 3.397263 3.942786 3.449285 2.140888 13 S 4.875579 3.957321 2.930577 3.202938 4.335806 14 O 4.759559 4.137904 2.964698 2.521126 3.506954 15 O 6.085218 5.005056 3.948086 4.375854 5.640539 16 H 4.600292 3.433909 2.168223 2.808356 4.233516 17 H 4.053515 2.703755 2.151458 3.452686 4.631310 18 H 4.925359 4.220164 2.786347 2.179286 3.447299 19 H 4.865021 4.632068 3.453348 2.168018 2.714059 6 7 8 9 10 6 C 0.000000 7 H 2.176565 0.000000 8 H 3.431512 2.488234 0.000000 9 C 4.232455 4.597918 2.668301 0.000000 10 C 3.712984 5.317284 4.636636 2.876297 0.000000 11 H 2.136612 4.303142 4.993747 4.636398 2.673582 12 H 1.087322 2.468197 4.305337 5.318555 4.606658 13 S 5.042328 5.786304 4.313338 2.400000 2.977040 14 O 4.497842 5.771132 4.812005 2.947645 1.915875 15 O 6.368106 6.965882 5.153667 2.970873 3.951791 16 H 4.935528 5.546230 3.686128 1.083568 2.726370 17 H 4.869692 4.769046 2.455340 1.080198 3.949484 18 H 4.613613 6.007714 4.926355 2.692285 1.087955 19 H 4.062547 5.929533 5.576192 3.949396 1.085614 11 12 13 14 15 11 H 0.000000 12 H 2.492109 0.000000 13 S 4.909765 6.019557 0.000000 14 O 3.813023 5.392743 1.475164 0.000000 15 O 6.203705 7.379952 1.429127 2.602695 0.000000 16 H 4.946051 6.015602 2.581148 2.973905 2.800585 17 H 5.577036 5.931008 2.871692 3.780542 3.149557 18 H 3.708251 5.562845 2.945020 2.200761 3.544786 19 H 2.466013 4.778709 3.669232 2.319356 4.644165 16 17 18 19 16 H 0.000000 17 H 1.791606 0.000000 18 H 2.142828 3.722580 0.000000 19 H 3.765016 5.015497 1.824925 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 2.793815 -1.037101 -0.468010 2 6 0 1.646233 -1.536445 0.059939 3 6 0 0.614168 -0.663342 0.600407 4 6 0 0.841556 0.764651 0.531586 5 6 0 2.067221 1.243116 -0.075854 6 6 0 3.013232 0.384626 -0.541421 7 1 0 3.574435 -1.695569 -0.850092 8 1 0 1.471103 -2.609712 0.115124 9 6 0 -0.592036 -1.183591 1.025875 10 6 0 -0.175545 1.658195 0.871370 11 1 0 2.209868 2.322659 -0.136763 12 1 0 3.942353 0.741643 -0.979076 13 16 0 -1.999168 -0.157450 -0.625491 14 8 0 -1.411624 1.191215 -0.515936 15 8 0 -3.265649 -0.593601 -0.127290 16 1 0 -1.210026 -0.698086 1.771860 17 1 0 -0.807142 -2.239613 0.952572 18 1 0 -0.929386 1.420781 1.619035 19 1 0 -0.098192 2.715528 0.637659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0637765 0.6884658 0.5901986 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8191881332 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001630 0.000803 0.000561 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) = -0.424332474347E-02 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9999 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 -0.000164616 -0.000485870 0.000019690 2 6 0.000450018 -0.000110547 0.000008469 3 6 -0.001720603 0.002502351 0.000425313 4 6 0.001952233 0.000768205 0.000311487 5 6 0.000632714 0.000219878 -0.000162724 6 6 0.000032202 0.000628411 0.000053260 7 1 0.000020860 0.000126816 0.000048029 8 1 0.000094524 0.000015185 -0.000046736 9 6 0.005366677 0.005492574 0.010738284 10 6 0.001351542 -0.006058601 0.007923461 11 1 0.000097641 -0.000041067 -0.000076887 12 1 0.000046552 -0.000062964 -0.000076746 13 16 -0.004750795 -0.005737762 -0.010927371 14 8 -0.003529026 0.002878611 -0.009998659 15 8 0.000688566 -0.000104421 0.000019321 16 1 -0.000387096 -0.000254955 0.000842974 17 1 0.000228975 -0.000073118 -0.000329965 18 1 -0.000649117 0.000768026 0.000677399 19 1 0.000238749 -0.000470751 0.000551401 ------------------------------------------------------------------- Cartesian Forces: Max 0.010927371 RMS 0.003217690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012834223 RMS 0.001861577 Search for a local minimum. Step number 15 out of a maximum of 94 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= -9.24D-05 DEPred=-1.30D-04 R= 7.10D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.5734D+00 3.0482D-01 Trust test= 7.10D-01 RLast= 1.02D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 Eigenvalues --- 0.01136 0.01353 0.01463 0.01639 0.01904 Eigenvalues --- 0.02002 0.02062 0.02093 0.02131 0.02152 Eigenvalues --- 0.02166 0.02501 0.03149 0.04087 0.05933 Eigenvalues --- 0.08245 0.09396 0.14048 0.14602 0.15981 Eigenvalues --- 0.15996 0.16001 0.16026 0.16104 0.16446 Eigenvalues --- 0.21984 0.22601 0.22881 0.24434 0.27946 Eigenvalues --- 0.31452 0.34634 0.34858 0.34940 0.35036 Eigenvalues --- 0.35423 0.37054 0.37379 0.38065 0.40664 Eigenvalues --- 0.43130 0.43467 0.45926 0.46200 0.48090 Eigenvalues --- 0.54744 0.62906 0.85226 0.997871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-5.35771574D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76584 0.20288 0.03128 Iteration 1 RMS(Cart)= 0.00955306 RMS(Int)= 0.00008637 Iteration 2 RMS(Cart)= 0.00009793 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56684 0.00031 0.00031 -0.00045 -0.00014 2.56670 R2 2.72202 0.00056 -0.00023 0.00205 0.00182 2.72384 R3 2.06052 -0.00009 0.00001 -0.00023 -0.00022 2.06030 R4 2.75121 -0.00028 -0.00043 0.00129 0.00086 2.75207 R5 2.05765 0.00001 -0.00018 0.00033 0.00015 2.05780 R6 2.73561 -0.00229 -0.00035 -0.00108 -0.00144 2.73417 R7 2.60933 0.00138 0.00010 0.00261 0.00271 2.61205 R8 2.73858 -0.00086 -0.00026 0.00024 -0.00002 2.73857 R9 2.63776 -0.00430 -0.00030 -0.00577 -0.00607 2.63169 R10 2.56940 -0.00015 0.00031 -0.00103 -0.00072 2.56868 R11 2.06099 -0.00006 -0.00012 0.00008 -0.00004 2.06095 R12 2.05474 -0.00007 0.00004 -0.00020 -0.00016 2.05458 R13 4.53534 -0.01283 0.00000 0.00000 0.00000 4.53534 R14 2.04765 -0.00079 -0.00058 -0.00055 -0.00113 2.04651 R15 2.04128 0.00008 0.00000 0.00034 0.00034 2.04162 R16 3.62048 -0.00869 0.00000 0.00000 0.00000 3.62048 R17 2.05594 -0.00055 0.00048 -0.00175 -0.00127 2.05467 R18 2.05151 -0.00039 0.00029 -0.00068 -0.00040 2.05112 R19 2.78766 0.00028 -0.00079 -0.00114 -0.00193 2.78573 R20 2.70066 0.00069 -0.00085 0.00001 -0.00084 2.69981 R21 4.15884 -0.00214 0.00721 -0.02259 -0.01538 4.14346 A1 2.10755 -0.00021 0.00004 -0.00008 -0.00004 2.10752 A2 2.11653 0.00019 -0.00003 0.00072 0.00070 2.11722 A3 2.05911 0.00002 -0.00002 -0.00064 -0.00066 2.05845 A4 2.12086 -0.00037 -0.00021 -0.00026 -0.00047 2.12039 A5 2.11524 0.00029 0.00021 0.00059 0.00080 2.11604 A6 2.04687 0.00008 0.00000 -0.00031 -0.00032 2.04655 A7 2.05170 0.00025 0.00018 -0.00014 0.00005 2.05175 A8 2.10330 0.00027 -0.00025 0.00105 0.00080 2.10410 A9 2.12178 -0.00053 0.00007 -0.00060 -0.00055 2.12124 A10 2.06970 0.00084 0.00020 0.00076 0.00096 2.07066 A11 2.10069 -0.00107 -0.00021 -0.00037 -0.00060 2.10009 A12 2.10245 0.00024 -0.00009 0.00041 0.00033 2.10277 A13 2.12176 -0.00034 -0.00031 -0.00018 -0.00049 2.12128 A14 2.04973 0.00007 0.00028 -0.00076 -0.00048 2.04925 A15 2.11164 0.00027 0.00003 0.00092 0.00094 2.11257 A16 2.09412 -0.00017 0.00006 -0.00002 0.00004 2.09416 A17 2.06549 0.00004 0.00000 -0.00057 -0.00057 2.06492 A18 2.12356 0.00013 -0.00006 0.00060 0.00054 2.12410 A19 2.14305 0.00012 -0.00096 0.00187 0.00094 2.14399 A20 2.11927 0.00024 -0.00111 0.00250 0.00142 2.12069 A21 1.95108 -0.00025 -0.00015 -0.00160 -0.00172 1.94936 A22 2.13233 0.00040 -0.00024 0.00530 0.00503 2.13736 A23 2.11665 -0.00002 0.00034 -0.00022 0.00010 2.11675 A24 1.99309 -0.00030 0.00046 -0.00181 -0.00137 1.99171 A25 2.22193 -0.00017 0.00552 -0.00090 0.00462 2.22655 A26 1.82832 0.00021 0.00255 0.00989 0.01242 1.84074 A27 1.05632 -0.00332 -0.00305 0.00955 0.00650 1.06282 D1 -0.02788 0.00000 0.00042 0.00146 0.00188 -0.02600 D2 3.13704 -0.00007 0.00065 0.00045 0.00110 3.13814 D3 3.11589 0.00005 0.00059 0.00029 0.00088 3.11677 D4 -0.00238 -0.00002 0.00082 -0.00071 0.00010 -0.00228 D5 0.00306 0.00004 0.00105 -0.00210 -0.00104 0.00202 D6 -3.13286 -0.00002 0.00078 -0.00386 -0.00308 -3.13594 D7 -3.14063 -0.00001 0.00089 -0.00097 -0.00008 -3.14071 D8 0.00663 -0.00006 0.00062 -0.00273 -0.00211 0.00452 D9 0.02119 -0.00010 -0.00278 0.00193 -0.00085 0.02034 D10 3.04332 -0.00022 -0.00273 0.00467 0.00194 3.04526 D11 3.14034 -0.00002 -0.00300 0.00291 -0.00009 3.14024 D12 -0.12072 -0.00014 -0.00295 0.00565 0.00270 -0.11802 D13 0.00885 0.00017 0.00367 -0.00460 -0.00093 0.00792 D14 2.99702 0.00020 0.00291 0.00137 0.00428 3.00130 D15 -3.01194 0.00024 0.00364 -0.00749 -0.00385 -3.01578 D16 -0.02377 0.00026 0.00288 -0.00152 0.00136 -0.02240 D17 2.69632 0.00052 -0.00015 0.01939 0.01923 2.71555 D18 -0.02019 0.00028 0.00607 0.01169 0.01776 -0.00242 D19 -0.56961 0.00045 -0.00009 0.02228 0.02218 -0.54743 D20 2.99707 0.00021 0.00613 0.01457 0.02071 3.01778 D21 -0.03346 -0.00015 -0.00236 0.00413 0.00177 -0.03170 D22 3.11972 -0.00004 -0.00234 0.00613 0.00379 3.12351 D23 -3.02147 -0.00005 -0.00159 -0.00178 -0.00337 -3.02484 D24 0.13171 0.00005 -0.00157 0.00022 -0.00135 0.13037 D25 0.54140 0.00043 0.00625 -0.01022 -0.00396 0.53744 D26 -2.92205 0.00069 0.00857 0.00190 0.01049 -2.91156 D27 -2.75651 0.00051 0.00551 -0.00411 0.00140 -2.75511 D28 0.06323 0.00076 0.00783 0.00801 0.01585 0.07907 D29 0.02795 0.00002 -0.00005 -0.00077 -0.00082 0.02713 D30 -3.11950 0.00008 0.00023 0.00105 0.00128 -3.11822 D31 -3.12565 -0.00008 -0.00006 -0.00285 -0.00292 -3.12857 D32 0.01009 -0.00003 0.00022 -0.00103 -0.00082 0.00927 D33 -1.73269 0.00054 -0.00410 0.00473 0.00065 -1.73204 D34 1.70983 0.00026 -0.00626 -0.00676 -0.01300 1.69682 D35 1.21694 0.00014 0.00282 0.01744 0.02026 1.23720 D36 2.28242 -0.00072 -0.00017 -0.01446 -0.01465 2.26777 Item Value Threshold Converged? Maximum Force 0.004082 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.043509 0.001800 NO RMS Displacement 0.009542 0.001200 NO Predicted change in Energy=-5.553232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.102219 -1.356734 -0.084567 2 6 0 -1.820509 -1.788810 -0.208434 3 6 0 -0.713208 -0.853982 -0.352939 4 6 0 -1.023419 0.559109 -0.334221 5 6 0 -2.404205 0.964941 -0.164298 6 6 0 -3.405966 0.052084 -0.060263 7 1 0 -3.931320 -2.059616 0.000454 8 1 0 -1.581706 -2.851120 -0.224489 9 6 0 0.592471 -1.307482 -0.363561 10 6 0 -0.000267 1.503232 -0.299493 11 1 0 -2.613203 2.034957 -0.135775 12 1 0 -4.445113 0.353763 0.045785 13 16 0 1.308474 -0.290518 1.689028 14 8 0 0.738411 1.039207 1.406266 15 8 0 2.684827 -0.672499 1.659551 16 1 0 1.400399 -0.760455 -0.833491 17 1 0 0.826279 -2.357522 -0.263723 18 1 0 0.971400 1.327791 -0.754762 19 1 0 -0.202533 2.545431 -0.073639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358240 0.000000 3 C 2.456045 1.456331 0.000000 4 C 2.837991 2.482720 1.446861 0.000000 5 C 2.425645 2.815278 2.490691 1.449188 0.000000 6 C 1.441395 2.434033 2.856144 2.451256 1.359285 7 H 1.090266 2.138339 3.454662 3.927546 3.392222 8 H 2.136523 1.088939 2.181593 3.457367 3.904158 9 C 3.705536 2.465403 1.382235 2.469033 3.766123 10 C 4.224654 3.762859 2.463250 1.392628 2.467175 11 H 3.427145 3.905744 3.464550 2.178284 1.090609 12 H 2.178567 3.397616 3.942682 3.448849 2.140789 13 S 4.872029 3.954210 2.928195 3.202051 4.335318 14 O 4.765874 4.141619 2.964147 2.522664 3.514004 15 O 6.082765 5.003356 3.953441 4.386693 5.648530 16 H 4.603261 3.438380 2.169565 2.804534 4.230819 17 H 4.057927 2.707762 2.153744 3.454430 4.635157 18 H 4.924450 4.219766 2.785587 2.178767 3.446015 19 H 4.861604 4.628354 3.448885 2.165002 2.711739 6 7 8 9 10 6 C 0.000000 7 H 2.176915 0.000000 8 H 3.432709 2.489531 0.000000 9 C 4.234136 4.600315 2.670057 0.000000 10 C 3.709696 5.313853 4.633245 2.873248 0.000000 11 H 2.136811 4.303664 4.994558 4.636823 2.671510 12 H 1.087237 2.467881 4.306208 5.320202 4.604036 13 S 5.040173 5.782425 4.309452 2.400000 2.980698 14 O 4.505661 5.778010 4.814245 2.942879 1.915875 15 O 6.370286 6.960611 5.147748 2.978950 3.972580 16 H 4.935509 5.550722 3.692522 1.082968 2.715014 17 H 4.874371 4.774232 2.458367 1.080379 3.948402 18 H 4.612059 6.006791 4.925732 2.690964 1.087284 19 H 4.059426 5.925859 5.572041 3.944747 1.085404 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 S 4.910936 6.018232 0.000000 14 O 3.821351 5.402746 1.474142 0.000000 15 O 6.214711 7.381972 1.428680 2.604348 0.000000 16 H 4.940661 6.015365 2.567566 2.948478 2.805843 17 H 5.580347 5.935860 2.884139 3.786073 3.161089 18 H 3.705752 5.561314 2.950365 2.192625 3.572940 19 H 2.464908 4.776731 3.665071 2.311754 4.657883 16 17 18 19 16 H 0.000000 17 H 1.790216 0.000000 18 H 2.133309 3.720714 0.000000 19 H 3.751753 5.013336 1.823375 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 2.790101 -1.043544 -0.468772 2 6 0 1.642815 -1.537988 0.064215 3 6 0 0.613763 -0.659384 0.602738 4 6 0 0.844700 0.766925 0.527122 5 6 0 2.070680 1.240671 -0.083355 6 6 0 3.013239 0.378290 -0.547614 7 1 0 3.568536 -1.704738 -0.850272 8 1 0 1.464608 -2.610536 0.124807 9 6 0 -0.593408 -1.174345 1.036473 10 6 0 -0.165954 1.661987 0.868965 11 1 0 2.216349 2.319725 -0.145420 12 1 0 3.943385 0.730696 -0.986616 13 16 0 -1.997973 -0.156099 -0.621951 14 8 0 -1.417770 1.193899 -0.503780 15 8 0 -3.268035 -0.603317 -0.144390 16 1 0 -1.216189 -0.674650 1.768094 17 1 0 -0.806447 -2.232341 0.986694 18 1 0 -0.919806 1.432643 1.618162 19 1 0 -0.092045 2.716450 0.622497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0613083 0.6882249 0.5899357 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7970002090 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001486 -0.000217 0.000492 Ang= 0.18 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) = -0.430478421464E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9999 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 -0.000037136 -0.000103770 -0.000015447 2 6 0.000533600 -0.000017511 -0.000034677 3 6 0.000209306 0.000639473 0.000032101 4 6 0.000593821 -0.000203702 0.000007372 5 6 0.000252892 0.000237679 -0.000065679 6 6 0.000006491 0.000113669 -0.000017344 7 1 0.000033211 0.000093739 0.000064049 8 1 0.000042780 0.000073424 -0.000041752 9 6 0.003189904 0.005741914 0.010413588 10 6 0.003150926 -0.003798537 0.008243261 11 1 0.000038237 -0.000042390 0.000020674 12 1 0.000028763 -0.000058652 -0.000023009 13 16 -0.004488642 -0.005625984 -0.010138984 14 8 -0.003471272 0.002540229 -0.008900387 15 8 0.000568812 -0.000116883 -0.000185320 16 1 -0.000345564 -0.000242745 0.000176516 17 1 0.000056796 0.000188247 0.000211739 18 1 -0.000464143 0.000601160 0.000166537 19 1 0.000101219 -0.000019359 0.000086762 ------------------------------------------------------------------- Cartesian Forces: Max 0.010413588 RMS 0.002958241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012290897 RMS 0.001688982 Search for a local minimum. Step number 16 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -6.15D-05 DEPred=-5.55D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 2.5734D+00 1.7600D-01 Trust test= 1.11D+00 RLast= 5.87D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 Eigenvalues --- 0.01392 0.01440 0.01500 0.01673 0.01935 Eigenvalues --- 0.02015 0.02069 0.02111 0.02134 0.02166 Eigenvalues --- 0.02379 0.02599 0.02987 0.04132 0.05518 Eigenvalues --- 0.08718 0.09396 0.14354 0.14450 0.15983 Eigenvalues --- 0.15992 0.16001 0.16025 0.16082 0.16567 Eigenvalues --- 0.21982 0.22597 0.22875 0.24453 0.27941 Eigenvalues --- 0.30554 0.34777 0.34862 0.34957 0.35047 Eigenvalues --- 0.35940 0.37073 0.37432 0.38247 0.40633 Eigenvalues --- 0.43103 0.43590 0.45944 0.46572 0.48142 Eigenvalues --- 0.54944 0.63802 0.78743 0.983251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.95757622D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15545 -0.10169 -0.05760 0.00384 Iteration 1 RMS(Cart)= 0.00532596 RMS(Int)= 0.00003136 Iteration 2 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000818 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56670 0.00012 -0.00009 -0.00001 -0.00010 2.56660 R2 2.72384 0.00019 0.00034 0.00070 0.00105 2.72489 R3 2.06030 -0.00008 -0.00004 -0.00031 -0.00035 2.05996 R4 2.75207 -0.00054 0.00021 -0.00034 -0.00013 2.75194 R5 2.05780 -0.00006 0.00005 -0.00003 0.00002 2.05782 R6 2.73417 -0.00133 -0.00016 -0.00134 -0.00150 2.73267 R7 2.61205 -0.00088 0.00032 -0.00124 -0.00092 2.61113 R8 2.73857 -0.00036 0.00005 0.00030 0.00035 2.73892 R9 2.63169 -0.00151 -0.00094 -0.00102 -0.00197 2.62971 R10 2.56868 0.00001 -0.00018 -0.00007 -0.00025 2.56843 R11 2.06095 -0.00005 0.00001 -0.00002 -0.00001 2.06095 R12 2.05458 -0.00005 -0.00003 -0.00018 -0.00022 2.05436 R13 4.53534 -0.01229 0.00000 0.00000 0.00000 4.53534 R14 2.04651 -0.00046 -0.00007 -0.00076 -0.00083 2.04568 R15 2.04162 -0.00015 0.00006 -0.00032 -0.00026 2.04136 R16 3.62048 -0.00797 0.00000 0.00000 0.00000 3.62048 R17 2.05467 -0.00050 -0.00027 -0.00220 -0.00247 2.05220 R18 2.05112 -0.00002 -0.00012 0.00039 0.00027 2.05138 R19 2.78573 0.00042 -0.00021 0.00034 0.00013 2.78586 R20 2.69981 0.00058 0.00000 0.00039 0.00039 2.70021 R21 4.14346 -0.00154 -0.00357 -0.00040 -0.00398 4.13948 A1 2.10752 -0.00004 -0.00001 0.00008 0.00007 2.10759 A2 2.11722 0.00008 0.00011 0.00053 0.00065 2.11787 A3 2.05845 -0.00004 -0.00010 -0.00061 -0.00072 2.05773 A4 2.12039 -0.00027 -0.00004 -0.00051 -0.00056 2.11984 A5 2.11604 0.00020 0.00010 0.00062 0.00072 2.11676 A6 2.04655 0.00007 -0.00005 -0.00010 -0.00015 2.04639 A7 2.05175 0.00029 -0.00002 0.00055 0.00053 2.05227 A8 2.10410 0.00018 0.00017 -0.00081 -0.00063 2.10347 A9 2.12124 -0.00049 -0.00010 -0.00006 -0.00017 2.12106 A10 2.07066 0.00044 0.00011 0.00046 0.00057 2.07123 A11 2.10009 -0.00100 -0.00003 -0.00040 -0.00044 2.09964 A12 2.10277 0.00054 0.00006 -0.00024 -0.00017 2.10261 A13 2.12128 -0.00035 -0.00002 -0.00067 -0.00070 2.12058 A14 2.04925 0.00015 -0.00013 0.00014 0.00001 2.04926 A15 2.11257 0.00020 0.00015 0.00053 0.00068 2.11326 A16 2.09416 -0.00007 0.00000 0.00010 0.00010 2.09426 A17 2.06492 -0.00001 -0.00009 -0.00063 -0.00072 2.06420 A18 2.12410 0.00008 0.00010 0.00052 0.00062 2.12472 A19 2.14399 -0.00003 0.00041 0.00100 0.00139 2.14538 A20 2.12069 0.00013 0.00053 0.00149 0.00199 2.12268 A21 1.94936 -0.00003 -0.00018 -0.00009 -0.00029 1.94906 A22 2.13736 -0.00016 0.00091 0.00106 0.00197 2.13933 A23 2.11675 0.00030 -0.00018 0.00096 0.00078 2.11754 A24 1.99171 -0.00011 -0.00038 -0.00216 -0.00254 1.98917 A25 2.22655 -0.00022 -0.00027 -0.00014 -0.00041 2.22614 A26 1.84074 0.00017 0.00159 0.00775 0.00932 1.85006 A27 1.06282 -0.00323 0.00151 0.00018 0.00170 1.06451 D1 -0.02600 -0.00004 0.00025 0.00058 0.00082 -0.02517 D2 3.13814 -0.00006 0.00012 0.00025 0.00036 3.13851 D3 3.11677 0.00003 0.00002 0.00144 0.00145 3.11822 D4 -0.00228 0.00000 -0.00011 0.00111 0.00099 -0.00128 D5 0.00202 0.00000 -0.00039 -0.00118 -0.00157 0.00045 D6 -3.13594 0.00004 -0.00066 -0.00089 -0.00155 -3.13749 D7 -3.14071 -0.00007 -0.00016 -0.00201 -0.00218 3.14030 D8 0.00452 -0.00002 -0.00044 -0.00172 -0.00216 0.00236 D9 0.02034 0.00001 0.00039 0.00048 0.00087 0.02121 D10 3.04526 -0.00019 0.00084 -0.00258 -0.00175 3.04351 D11 3.14024 0.00004 0.00052 0.00081 0.00132 3.14157 D12 -0.11802 -0.00016 0.00096 -0.00226 -0.00130 -0.11932 D13 0.00792 0.00006 -0.00088 -0.00093 -0.00180 0.00612 D14 3.00130 -0.00006 0.00020 -0.00230 -0.00210 2.99920 D15 -3.01578 0.00022 -0.00135 0.00222 0.00088 -3.01491 D16 -0.02240 0.00009 -0.00027 0.00085 0.00058 -0.02182 D17 2.71555 0.00006 0.00339 0.00217 0.00557 2.72112 D18 -0.00242 -0.00013 0.00130 -0.00481 -0.00352 -0.00594 D19 -0.54743 -0.00009 0.00386 -0.00098 0.00289 -0.54454 D20 3.01778 -0.00028 0.00177 -0.00796 -0.00620 3.01159 D21 -0.03170 -0.00010 0.00077 0.00036 0.00112 -0.03057 D22 3.12351 -0.00010 0.00107 0.00027 0.00134 3.12485 D23 -3.02484 0.00015 -0.00030 0.00174 0.00144 -3.02340 D24 0.13037 0.00015 0.00001 0.00166 0.00167 0.13203 D25 0.53744 0.00042 -0.00210 0.00745 0.00536 0.54280 D26 -2.91156 0.00050 -0.00080 0.00654 0.00575 -2.90581 D27 -2.75511 0.00028 -0.00101 0.00612 0.00512 -2.74999 D28 0.07907 0.00036 0.00030 0.00520 0.00551 0.08459 D29 0.02713 0.00007 -0.00013 0.00069 0.00056 0.02769 D30 -3.11822 0.00002 0.00015 0.00038 0.00053 -3.11769 D31 -3.12857 0.00007 -0.00045 0.00077 0.00032 -3.12824 D32 0.00927 0.00002 -0.00017 0.00047 0.00030 0.00957 D33 -1.73204 0.00088 0.00122 -0.00688 -0.00563 -1.73767 D34 1.69682 0.00074 -0.00001 -0.00649 -0.00647 1.69035 D35 1.23720 -0.00034 0.00254 -0.00515 -0.00262 1.23459 D36 2.26777 -0.00110 -0.00225 -0.01166 -0.01393 2.25384 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.030046 0.001800 NO RMS Displacement 0.005332 0.001200 NO Predicted change in Energy=-1.562314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100858 -1.357333 -0.083204 2 6 0 -1.819036 -1.788593 -0.208184 3 6 0 -0.713137 -0.852531 -0.354726 4 6 0 -1.024066 0.559587 -0.335761 5 6 0 -2.405061 0.965368 -0.165827 6 6 0 -3.405889 0.051805 -0.060746 7 1 0 -3.929542 -2.060061 0.004752 8 1 0 -1.578695 -2.850583 -0.223262 9 6 0 0.592448 -1.304840 -0.364352 10 6 0 -0.001863 1.503178 -0.300489 11 1 0 -2.614295 2.035365 -0.138477 12 1 0 -4.445400 0.351978 0.044830 13 16 0 1.304332 -0.291541 1.691481 14 8 0 0.747340 1.042243 1.401513 15 8 0 2.676580 -0.688399 1.657383 16 1 0 1.401452 -0.757038 -0.830498 17 1 0 0.829316 -2.353532 -0.259192 18 1 0 0.967821 1.332105 -0.758521 19 1 0 -0.202850 2.544600 -0.069291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358187 0.000000 3 C 2.455557 1.456262 0.000000 4 C 2.837505 2.482379 1.446069 0.000000 5 C 2.426087 2.815941 2.490591 1.449373 0.000000 6 C 1.441949 2.434524 2.855724 2.450828 1.359154 7 H 1.090083 2.138521 3.454362 3.926869 3.392103 8 H 2.136912 1.088950 2.181441 3.456809 3.904825 9 C 3.704363 2.464480 1.381748 2.467797 3.765410 10 C 4.222973 3.761170 2.461344 1.391584 2.466320 11 H 3.427856 3.906399 3.464262 2.178456 1.090606 12 H 2.178516 3.397624 3.942115 3.448692 2.140936 13 S 4.867352 3.950357 2.927773 3.202431 4.334629 14 O 4.771895 4.146209 2.967750 2.527639 3.521377 15 O 6.070906 4.990124 3.945340 4.384618 5.646425 16 H 4.603216 3.438449 2.169555 2.803820 4.230605 17 H 4.058281 2.708418 2.154366 3.453570 4.635192 18 H 4.923746 4.219976 2.785911 2.177871 3.444142 19 H 4.860424 4.626869 3.447081 2.164643 2.711646 6 7 8 9 10 6 C 0.000000 7 H 2.176805 0.000000 8 H 3.433497 2.490662 0.000000 9 C 4.233127 4.599456 2.668912 0.000000 10 C 3.708282 5.311921 4.631155 2.870931 0.000000 11 H 2.137095 4.303825 4.995212 4.635859 2.671006 12 H 1.087122 2.466911 4.306538 5.319059 4.603209 13 S 5.037297 5.776344 4.304275 2.400000 2.982466 14 O 4.513146 5.783465 4.817098 2.941270 1.915875 15 O 6.363670 6.946474 5.130227 2.968336 3.976220 16 H 4.935310 5.551127 3.692282 1.082528 2.712707 17 H 4.874627 4.775199 2.459038 1.080240 3.945475 18 H 4.610358 6.006125 4.926065 2.692536 1.085977 19 H 4.058764 5.924240 5.569978 3.941795 1.085546 11 12 13 14 15 11 H 0.000000 12 H 2.494061 0.000000 13 S 4.911097 6.015396 0.000000 14 O 3.828636 5.411248 1.474212 0.000000 15 O 6.215896 7.375996 1.428889 2.604334 0.000000 16 H 4.939903 6.015131 2.566417 2.940604 2.796464 17 H 5.579914 5.935894 2.877946 3.780999 3.139795 18 H 3.702780 5.559585 2.958374 2.190521 3.583139 19 H 2.465598 4.777013 3.662733 2.307207 4.660987 16 17 18 19 16 H 0.000000 17 H 1.789559 0.000000 18 H 2.134885 3.721885 0.000000 19 H 3.748872 5.009304 1.820894 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 2.785999 -1.048211 -0.468098 2 6 0 1.638423 -1.539017 0.067486 3 6 0 0.612698 -0.656458 0.605703 4 6 0 0.846211 0.768413 0.526150 5 6 0 2.072866 1.238980 -0.085871 6 6 0 3.012898 0.373471 -0.549047 7 1 0 3.562025 -1.711197 -0.850871 8 1 0 1.456964 -2.610905 0.130270 9 6 0 -0.595352 -1.167515 1.040059 10 6 0 -0.162380 1.665195 0.865313 11 1 0 2.220627 2.317654 -0.149502 12 1 0 3.943962 0.722058 -0.988865 13 16 0 -1.996061 -0.154671 -0.624922 14 8 0 -1.423978 1.198147 -0.498803 15 8 0 -3.260631 -0.613752 -0.143432 16 1 0 -1.219553 -0.664447 1.767495 17 1 0 -0.814589 -2.224036 0.988901 18 1 0 -0.913700 1.443073 1.617328 19 1 0 -0.090061 2.718222 0.611710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0578297 0.6891725 0.5904751 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8407953772 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001006 -0.000038 0.000255 Ang= 0.12 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) = -0.431810476459E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9999 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 -0.000025198 0.000181049 0.000000316 2 6 0.000241132 -0.000044331 -0.000044334 3 6 0.000244024 0.000025854 0.000047752 4 6 -0.000049729 -0.000027615 0.000085205 5 6 0.000215099 0.000121485 -0.000012180 6 6 0.000055444 -0.000184739 -0.000008293 7 1 0.000001511 0.000010233 0.000026770 8 1 -0.000013003 0.000075040 -0.000049321 9 6 0.003349375 0.005464579 0.010873775 10 6 0.003500798 -0.002640072 0.008275203 11 1 0.000019461 -0.000073329 0.000019939 12 1 -0.000002499 -0.000008051 -0.000015050 13 16 -0.004092055 -0.005428906 -0.010603871 14 8 -0.003735837 0.002298886 -0.008468049 15 8 0.000518162 -0.000012201 0.000127501 16 1 -0.000239690 -0.000132063 -0.000081097 17 1 -0.000079569 0.000024189 -0.000069982 18 1 0.000164958 0.000293442 -0.000076555 19 1 -0.000072383 0.000056551 -0.000027730 ------------------------------------------------------------------- Cartesian Forces: Max 0.010873775 RMS 0.002954098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011922735 RMS 0.001631593 Search for a local minimum. Step number 17 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.33D-05 DEPred=-1.56D-05 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 2.5734D+00 7.7594D-02 Trust test= 8.53D-01 RLast= 2.59D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 Eigenvalues --- 0.01118 0.01404 0.01548 0.01682 0.01929 Eigenvalues --- 0.02013 0.02069 0.02110 0.02131 0.02166 Eigenvalues --- 0.02369 0.02692 0.03105 0.04714 0.05618 Eigenvalues --- 0.08617 0.10498 0.13649 0.14937 0.15973 Eigenvalues --- 0.15982 0.16001 0.16029 0.16054 0.16915 Eigenvalues --- 0.21971 0.22232 0.22842 0.24445 0.27583 Eigenvalues --- 0.30106 0.34844 0.34868 0.34965 0.35053 Eigenvalues --- 0.36596 0.37117 0.37442 0.38973 0.40869 Eigenvalues --- 0.43344 0.43891 0.45975 0.46286 0.48453 Eigenvalues --- 0.54554 0.65751 0.70279 0.973941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.16738304D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83845 0.27611 -0.09096 -0.03981 0.01622 Iteration 1 RMS(Cart)= 0.00307496 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56660 0.00001 -0.00003 -0.00022 -0.00024 2.56636 R2 2.72489 -0.00013 0.00007 0.00006 0.00013 2.72502 R3 2.05996 -0.00001 0.00003 -0.00014 -0.00011 2.05985 R4 2.75194 -0.00025 0.00013 -0.00018 -0.00005 2.75188 R5 2.05782 -0.00008 0.00001 -0.00014 -0.00013 2.05769 R6 2.73267 -0.00045 0.00009 -0.00043 -0.00034 2.73233 R7 2.61113 -0.00059 0.00031 -0.00134 -0.00103 2.61010 R8 2.73892 -0.00025 -0.00005 -0.00007 -0.00012 2.73880 R9 2.62971 -0.00042 -0.00047 -0.00111 -0.00158 2.62813 R10 2.56843 0.00003 -0.00007 -0.00023 -0.00031 2.56812 R11 2.06095 -0.00008 -0.00001 -0.00016 -0.00017 2.06077 R12 2.05436 0.00000 0.00002 -0.00009 -0.00007 2.05429 R13 4.53534 -0.01192 0.00000 0.00000 0.00000 4.53534 R14 2.04568 -0.00021 0.00001 -0.00046 -0.00045 2.04523 R15 2.04136 -0.00005 0.00009 -0.00011 -0.00002 2.04134 R16 3.62048 -0.00788 0.00000 0.00000 0.00000 3.62048 R17 2.05220 0.00025 0.00027 -0.00065 -0.00038 2.05182 R18 2.05138 0.00006 -0.00011 0.00019 0.00009 2.05147 R19 2.78586 0.00030 -0.00032 -0.00016 -0.00048 2.78537 R20 2.70021 0.00050 -0.00019 0.00043 0.00025 2.70046 R21 4.13948 -0.00163 -0.00100 -0.00203 -0.00303 4.13645 A1 2.10759 -0.00001 -0.00001 -0.00002 -0.00002 2.10756 A2 2.11787 0.00001 -0.00002 0.00034 0.00032 2.11818 A3 2.05773 0.00000 0.00003 -0.00032 -0.00029 2.05744 A4 2.11984 -0.00011 0.00003 -0.00020 -0.00017 2.11966 A5 2.11676 0.00007 -0.00001 0.00028 0.00027 2.11703 A6 2.04639 0.00005 -0.00002 -0.00008 -0.00010 2.04629 A7 2.05227 0.00013 -0.00007 0.00030 0.00022 2.05250 A8 2.10347 0.00004 0.00020 -0.00099 -0.00079 2.10268 A9 2.12106 -0.00018 -0.00004 0.00065 0.00061 2.12167 A10 2.07123 0.00010 0.00002 -0.00007 -0.00005 2.07118 A11 2.09964 -0.00036 0.00005 0.00107 0.00111 2.10076 A12 2.10261 0.00024 0.00005 -0.00118 -0.00112 2.10148 A13 2.12058 -0.00011 0.00006 -0.00010 -0.00005 2.12053 A14 2.04926 0.00005 -0.00007 -0.00011 -0.00018 2.04908 A15 2.11326 0.00006 0.00001 0.00022 0.00023 2.11349 A16 2.09426 0.00000 -0.00001 0.00010 0.00009 2.09435 A17 2.06420 -0.00001 0.00004 -0.00037 -0.00033 2.06387 A18 2.12472 0.00001 -0.00003 0.00027 0.00024 2.12496 A19 2.14538 -0.00009 0.00005 -0.00038 -0.00034 2.14505 A20 2.12268 -0.00007 0.00005 0.00009 0.00012 2.12280 A21 1.94906 0.00008 -0.00004 -0.00051 -0.00055 1.94851 A22 2.13933 0.00048 0.00042 0.00417 0.00459 2.14391 A23 2.11754 -0.00010 -0.00036 -0.00148 -0.00184 2.11569 A24 1.98917 -0.00034 0.00010 -0.00254 -0.00244 1.98673 A25 2.22614 -0.00024 0.00052 -0.00084 -0.00032 2.22583 A26 1.85006 -0.00064 0.00009 0.00367 0.00376 1.85382 A27 1.06451 -0.00315 0.00042 0.00086 0.00129 1.06580 D1 -0.02517 -0.00004 0.00013 0.00059 0.00072 -0.02445 D2 3.13851 -0.00007 0.00018 0.00058 0.00075 3.13926 D3 3.11822 0.00003 -0.00017 0.00111 0.00094 3.11916 D4 -0.00128 -0.00001 -0.00012 0.00110 0.00097 -0.00031 D5 0.00045 0.00004 0.00006 -0.00060 -0.00054 -0.00009 D6 -3.13749 0.00004 -0.00019 -0.00057 -0.00076 -3.13826 D7 3.14030 -0.00002 0.00035 -0.00110 -0.00075 3.13955 D8 0.00236 -0.00001 0.00010 -0.00107 -0.00098 0.00138 D9 0.02121 -0.00006 -0.00016 -0.00027 -0.00043 0.02078 D10 3.04351 -0.00019 0.00062 -0.00060 0.00002 3.04353 D11 3.14157 -0.00002 -0.00020 -0.00025 -0.00045 3.14111 D12 -0.11932 -0.00016 0.00058 -0.00059 -0.00001 -0.11933 D13 0.00612 0.00015 0.00001 -0.00005 -0.00004 0.00608 D14 2.99920 -0.00001 0.00089 -0.00151 -0.00062 2.99859 D15 -3.01491 0.00027 -0.00080 0.00041 -0.00038 -3.01529 D16 -0.02182 0.00012 0.00008 -0.00105 -0.00096 -0.02279 D17 2.72112 -0.00010 0.00196 -0.00455 -0.00258 2.71853 D18 -0.00594 0.00013 0.00187 -0.00202 -0.00016 -0.00610 D19 -0.54454 -0.00022 0.00278 -0.00493 -0.00215 -0.54669 D20 3.01159 0.00001 0.00268 -0.00241 0.00027 3.01186 D21 -0.03057 -0.00015 0.00017 0.00003 0.00021 -0.03037 D22 3.12485 -0.00011 0.00036 -0.00024 0.00012 3.12497 D23 -3.02340 0.00006 -0.00071 0.00130 0.00059 -3.02281 D24 0.13203 0.00009 -0.00052 0.00102 0.00050 0.13253 D25 0.54280 0.00052 -0.00204 0.00216 0.00012 0.54292 D26 -2.90581 0.00059 -0.00140 0.00231 0.00091 -2.90490 D27 -2.74999 0.00035 -0.00115 0.00077 -0.00038 -2.75037 D28 0.08459 0.00043 -0.00051 0.00092 0.00042 0.08500 D29 0.02769 0.00006 -0.00021 0.00028 0.00007 0.02776 D30 -3.11769 0.00005 0.00005 0.00025 0.00030 -3.11739 D31 -3.12824 0.00002 -0.00040 0.00056 0.00016 -3.12809 D32 0.00957 0.00001 -0.00015 0.00054 0.00039 0.00995 D33 -1.73767 0.00123 0.00171 -0.00015 0.00157 -1.73610 D34 1.69035 0.00114 0.00119 -0.00036 0.00084 1.69119 D35 1.23459 0.00036 0.00252 0.00596 0.00848 1.24307 D36 2.25384 -0.00023 0.00057 -0.00440 -0.00384 2.25001 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.019280 0.001800 NO RMS Displacement 0.003072 0.001200 NO Predicted change in Energy=-5.754237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100170 -1.357132 -0.082154 2 6 0 -1.818650 -1.788571 -0.208198 3 6 0 -0.712881 -0.852520 -0.355512 4 6 0 -1.023492 0.559485 -0.336701 5 6 0 -2.404286 0.965475 -0.166177 6 6 0 -3.404997 0.052128 -0.060190 7 1 0 -3.929002 -2.059414 0.007278 8 1 0 -1.578248 -2.850471 -0.223643 9 6 0 0.591823 -1.305691 -0.366143 10 6 0 -0.002769 1.503447 -0.301462 11 1 0 -2.613160 2.035456 -0.139088 12 1 0 -4.444492 0.352151 0.045567 13 16 0 1.303969 -0.293367 1.690079 14 8 0 0.747555 1.040226 1.399425 15 8 0 2.677409 -0.687393 1.667585 16 1 0 1.400101 -0.759471 -0.834840 17 1 0 0.828062 -2.354527 -0.261135 18 1 0 0.968384 1.337794 -0.757896 19 1 0 -0.206562 2.544173 -0.069367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358058 0.000000 3 C 2.455302 1.456235 0.000000 4 C 2.837395 2.482370 1.445888 0.000000 5 C 2.426071 2.815938 2.490342 1.449309 0.000000 6 C 1.442018 2.434457 2.855362 2.450598 1.358991 7 H 1.090027 2.138544 3.454221 3.926696 3.391872 8 H 2.136896 1.088881 2.181297 3.456636 3.904751 9 C 3.703257 2.463433 1.381206 2.467589 3.764950 10 C 4.221955 3.760785 2.461251 1.390748 2.464751 11 H 3.427838 3.906304 3.463857 2.178206 1.090514 12 H 2.178340 3.397372 3.941702 3.448529 2.140897 13 S 4.865064 3.948397 2.926564 3.201917 4.333765 14 O 4.769423 4.143906 2.965664 2.526234 3.520056 15 O 6.073760 4.994567 3.951488 4.389595 5.649626 16 H 4.601758 3.436871 2.168665 2.803854 4.230356 17 H 4.056827 2.707063 2.153936 3.453322 4.634599 18 H 4.926702 4.224202 2.790347 2.179619 3.444366 19 H 4.857295 4.625016 3.446122 2.162829 2.707702 6 7 8 9 10 6 C 0.000000 7 H 2.176635 0.000000 8 H 3.433483 2.491012 0.000000 9 C 4.232239 4.598413 2.667557 0.000000 10 C 3.706709 5.310800 4.630851 2.872103 0.000000 11 H 2.137012 4.303582 4.995045 4.635378 2.668995 12 H 1.087082 2.466342 4.306346 5.318121 4.601609 13 S 5.035590 5.773623 4.302125 2.400000 2.983679 14 O 4.511153 5.780659 4.814689 2.940206 1.915875 15 O 6.366142 6.948649 5.134809 2.977920 3.982497 16 H 4.934343 5.549626 3.690041 1.082287 2.715389 17 H 4.873516 4.773761 2.457172 1.080228 3.946627 18 H 4.611528 6.009234 4.930753 2.698755 1.085777 19 H 4.054671 5.920764 5.568438 3.942962 1.085592 11 12 13 14 15 11 H 0.000000 12 H 2.494271 0.000000 13 S 4.910516 6.013810 0.000000 14 O 3.827781 5.409595 1.473956 0.000000 15 O 6.218367 7.377877 1.429021 2.604019 0.000000 16 H 4.939833 6.014157 2.569380 2.942222 2.810488 17 H 5.579324 5.934644 2.877864 3.779985 3.149504 18 H 3.700961 5.560240 2.960724 2.188915 3.592368 19 H 2.460765 4.772653 3.664558 2.308581 4.666617 16 17 18 19 16 H 0.000000 17 H 1.789013 0.000000 18 H 2.142620 3.728229 0.000000 19 H 3.752517 5.010438 1.819319 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 2.784491 -1.049270 -0.469102 2 6 0 1.637691 -1.539178 0.068636 3 6 0 0.613016 -0.655603 0.607109 4 6 0 0.846796 0.768953 0.525992 5 6 0 2.072873 1.238528 -0.087793 6 6 0 3.011866 0.372334 -0.551318 7 1 0 3.559653 -1.712533 -0.852985 8 1 0 1.455914 -2.610838 0.133154 9 6 0 -0.593775 -1.166514 1.043408 10 6 0 -0.159853 1.666963 0.864246 11 1 0 2.220767 2.317033 -0.152412 12 1 0 3.942734 0.719892 -0.992268 13 16 0 -1.995422 -0.156057 -0.622234 14 8 0 -1.423040 1.196457 -0.497209 15 8 0 -3.265029 -0.611127 -0.149888 16 1 0 -1.215742 -0.663935 1.772734 17 1 0 -0.812808 -2.223127 0.993548 18 1 0 -0.912933 1.451390 1.616118 19 1 0 -0.084912 2.719106 0.607554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0576311 0.6890532 0.5904479 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8316318677 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000448 -0.000114 0.000159 Ang= 0.06 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) = -0.432161977596E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 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 -0.000115218 0.000194948 0.000018434 2 6 0.000158358 -0.000076441 -0.000000662 3 6 -0.000077031 -0.000041670 -0.000016471 4 6 -0.000313175 -0.000377354 -0.000041926 5 6 0.000060609 0.000153283 -0.000007711 6 6 -0.000058662 -0.000253122 0.000002159 7 1 -0.000010426 -0.000027812 0.000001190 8 1 -0.000025825 0.000032241 -0.000030988 9 6 0.003910614 0.005265646 0.010714063 10 6 0.003974883 -0.001981859 0.008248438 11 1 -0.000027560 -0.000020794 0.000018542 12 1 -0.000024657 0.000019905 0.000001368 13 16 -0.003836207 -0.005349912 -0.010387972 14 8 -0.003721860 0.002356234 -0.008257017 15 8 0.000206204 -0.000077506 -0.000105114 16 1 -0.000091454 0.000001324 0.000025129 17 1 -0.000075698 -0.000018965 -0.000030528 18 1 0.000096164 0.000018372 -0.000170938 19 1 -0.000029061 0.000183480 0.000020005 ------------------------------------------------------------------- Cartesian Forces: Max 0.010714063 RMS 0.002916945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012037085 RMS 0.001623325 Search for a local minimum. Step number 18 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -3.52D-06 DEPred=-5.75D-06 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 2.5734D+00 3.9699D-02 Trust test= 6.11D-01 RLast= 1.32D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 Eigenvalues --- 0.01388 0.01460 0.01580 0.01778 0.01934 Eigenvalues --- 0.02009 0.02070 0.02106 0.02127 0.02165 Eigenvalues --- 0.02371 0.02904 0.03032 0.04587 0.04943 Eigenvalues --- 0.08695 0.11103 0.13967 0.14964 0.15946 Eigenvalues --- 0.15995 0.16001 0.16033 0.16074 0.16498 Eigenvalues --- 0.21865 0.22042 0.23019 0.24449 0.27115 Eigenvalues --- 0.30316 0.34731 0.34862 0.34963 0.35051 Eigenvalues --- 0.36622 0.37214 0.37617 0.39885 0.41142 Eigenvalues --- 0.43539 0.44324 0.45888 0.46351 0.49039 Eigenvalues --- 0.54626 0.65985 0.72045 0.963351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.12937254D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79783 0.22907 -0.08924 0.03480 0.02753 Iteration 1 RMS(Cart)= 0.00173525 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56636 0.00014 0.00009 0.00014 0.00023 2.56659 R2 2.72502 -0.00007 -0.00014 -0.00021 -0.00036 2.72466 R3 2.05985 0.00003 0.00003 0.00003 0.00006 2.05991 R4 2.75188 -0.00004 -0.00009 -0.00007 -0.00016 2.75173 R5 2.05769 -0.00004 0.00000 -0.00012 -0.00012 2.05757 R6 2.73233 -0.00016 0.00008 -0.00034 -0.00026 2.73207 R7 2.61010 0.00010 0.00005 0.00021 0.00026 2.61036 R8 2.73880 0.00005 0.00001 -0.00012 -0.00011 2.73869 R9 2.62813 0.00034 0.00063 0.00019 0.00083 2.62896 R10 2.56812 0.00018 0.00014 0.00015 0.00028 2.56840 R11 2.06077 -0.00001 0.00003 -0.00011 -0.00008 2.06069 R12 2.05429 0.00003 0.00002 0.00003 0.00006 2.05434 R13 4.53534 -0.01204 0.00000 0.00000 0.00000 4.53534 R14 2.04523 -0.00008 0.00008 -0.00030 -0.00022 2.04501 R15 2.04134 0.00000 -0.00002 0.00001 -0.00002 2.04132 R16 3.62048 -0.00771 0.00000 0.00000 0.00000 3.62048 R17 2.05182 0.00012 0.00013 0.00021 0.00034 2.05216 R18 2.05147 0.00019 0.00005 0.00033 0.00037 2.05184 R19 2.78537 0.00026 0.00016 0.00063 0.00078 2.78616 R20 2.70046 0.00022 -0.00007 0.00061 0.00054 2.70100 R21 4.13645 -0.00151 0.00215 0.00247 0.00463 4.14108 A1 2.10756 0.00002 0.00001 0.00003 0.00004 2.10760 A2 2.11818 -0.00003 -0.00009 -0.00005 -0.00014 2.11804 A3 2.05744 0.00000 0.00008 0.00002 0.00010 2.05754 A4 2.11966 -0.00006 0.00003 -0.00015 -0.00012 2.11955 A5 2.11703 0.00002 -0.00007 -0.00002 -0.00008 2.11694 A6 2.04629 0.00004 0.00004 0.00016 0.00020 2.04649 A7 2.05250 0.00005 -0.00002 0.00012 0.00010 2.05260 A8 2.10268 0.00020 0.00007 -0.00012 -0.00006 2.10262 A9 2.12167 -0.00026 -0.00009 0.00005 -0.00004 2.12164 A10 2.07118 0.00008 -0.00001 0.00010 0.00009 2.07127 A11 2.10076 -0.00059 -0.00023 0.00016 -0.00006 2.10070 A12 2.10148 0.00050 0.00020 -0.00021 -0.00002 2.10147 A13 2.12053 -0.00011 -0.00001 -0.00015 -0.00016 2.12037 A14 2.04908 0.00009 0.00010 0.00020 0.00030 2.04938 A15 2.11349 0.00002 -0.00009 -0.00005 -0.00014 2.11335 A16 2.09435 0.00001 -0.00001 0.00006 0.00004 2.09440 A17 2.06387 0.00001 0.00008 0.00002 0.00010 2.06397 A18 2.12496 -0.00002 -0.00007 -0.00007 -0.00015 2.12481 A19 2.14505 -0.00003 -0.00008 -0.00025 -0.00033 2.14472 A20 2.12280 -0.00008 -0.00021 -0.00029 -0.00049 2.12232 A21 1.94851 0.00008 0.00017 0.00004 0.00023 1.94873 A22 2.14391 -0.00031 -0.00124 0.00101 -0.00023 2.14368 A23 2.11569 0.00030 0.00047 -0.00063 -0.00016 2.11554 A24 1.98673 0.00001 0.00059 -0.00047 0.00012 1.98685 A25 2.22583 -0.00003 0.00032 -0.00229 -0.00197 2.22386 A26 1.85382 -0.00074 -0.00107 0.00067 -0.00039 1.85343 A27 1.06580 -0.00312 -0.00091 -0.00105 -0.00196 1.06384 D1 -0.02445 -0.00004 -0.00021 0.00047 0.00026 -0.02419 D2 3.13926 -0.00007 -0.00017 0.00074 0.00057 3.13983 D3 3.11916 0.00001 -0.00014 0.00035 0.00021 3.11937 D4 -0.00031 -0.00002 -0.00010 0.00062 0.00052 0.00021 D5 -0.00009 0.00004 0.00025 0.00006 0.00031 0.00021 D6 -3.13826 0.00004 0.00040 -0.00027 0.00013 -3.13813 D7 3.13955 -0.00001 0.00019 0.00017 0.00035 3.13990 D8 0.00138 0.00000 0.00033 -0.00016 0.00018 0.00156 D9 0.02078 -0.00004 -0.00013 -0.00091 -0.00104 0.01974 D10 3.04353 -0.00018 -0.00046 -0.00046 -0.00093 3.04260 D11 3.14111 -0.00001 -0.00017 -0.00117 -0.00134 3.13977 D12 -0.11933 -0.00015 -0.00050 -0.00072 -0.00123 -0.12055 D13 0.00608 0.00012 0.00041 0.00084 0.00125 0.00733 D14 2.99859 0.00006 0.00008 0.00123 0.00131 2.99989 D15 -3.01529 0.00023 0.00074 0.00040 0.00114 -3.01416 D16 -0.02279 0.00017 0.00041 0.00079 0.00119 -0.02160 D17 2.71853 0.00005 -0.00067 -0.00006 -0.00073 2.71780 D18 -0.00610 0.00010 -0.00043 0.00140 0.00097 -0.00513 D19 -0.54669 -0.00007 -0.00101 0.00041 -0.00060 -0.54730 D20 3.01186 -0.00002 -0.00078 0.00187 0.00110 3.01296 D21 -0.03037 -0.00013 -0.00038 -0.00036 -0.00074 -0.03111 D22 3.12497 -0.00009 -0.00048 -0.00030 -0.00079 3.12419 D23 -3.02281 0.00003 -0.00001 -0.00078 -0.00079 -3.02360 D24 0.13253 0.00007 -0.00011 -0.00073 -0.00084 0.13170 D25 0.54292 0.00042 0.00112 0.00023 0.00135 0.54427 D26 -2.90490 0.00044 0.00048 -0.00020 0.00027 -2.90462 D27 -2.75037 0.00032 0.00076 0.00066 0.00142 -2.74895 D28 0.08500 0.00034 0.00012 0.00022 0.00034 0.08534 D29 0.02776 0.00004 0.00005 -0.00011 -0.00006 0.02770 D30 -3.11739 0.00004 -0.00010 0.00023 0.00013 -3.11726 D31 -3.12809 0.00001 0.00016 -0.00016 0.00000 -3.12809 D32 0.00995 0.00000 0.00000 0.00018 0.00018 0.01013 D33 -1.73610 0.00097 -0.00105 0.00061 -0.00045 -1.73655 D34 1.69119 0.00091 -0.00046 0.00106 0.00060 1.69179 D35 1.24307 -0.00022 -0.00273 -0.00403 -0.00676 1.23631 D36 2.25001 -0.00068 0.00130 0.00053 0.00183 2.25184 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.010417 0.001800 NO RMS Displacement 0.001735 0.001200 NO Predicted change in Energy=-1.632822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100436 -1.357049 -0.082880 2 6 0 -1.818856 -1.788754 -0.208711 3 6 0 -0.712956 -0.852789 -0.354757 4 6 0 -1.023363 0.559124 -0.336265 5 6 0 -2.403999 0.965430 -0.165706 6 6 0 -3.404958 0.052073 -0.060234 7 1 0 -3.929391 -2.059326 0.005804 8 1 0 -1.578851 -2.850664 -0.225181 9 6 0 0.591842 -1.306137 -0.364078 10 6 0 -0.002139 1.503204 -0.301426 11 1 0 -2.612863 2.035356 -0.138080 12 1 0 -4.444420 0.352352 0.045436 13 16 0 1.304205 -0.293030 1.691683 14 8 0 0.745984 1.040146 1.400475 15 8 0 2.678539 -0.684500 1.662073 16 1 0 1.400236 -0.760068 -0.832484 17 1 0 0.827310 -2.355208 -0.259796 18 1 0 0.968581 1.337487 -0.759181 19 1 0 -0.205871 2.544132 -0.069261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358179 0.000000 3 C 2.455251 1.456151 0.000000 4 C 2.837280 2.482259 1.445750 0.000000 5 C 2.426066 2.815985 2.490239 1.449252 0.000000 6 C 1.441830 2.434422 2.855241 2.450570 1.359141 7 H 1.090057 2.138593 3.454155 3.926613 3.391959 8 H 2.136903 1.088819 2.181299 3.456524 3.904738 9 C 3.703320 2.463437 1.381343 2.467561 3.764894 10 C 4.222352 3.761122 2.461465 1.391186 2.465066 11 H 3.427708 3.906309 3.463810 2.178313 1.090471 12 H 2.178258 3.397427 3.941617 3.448490 2.140972 13 S 4.866424 3.949962 2.927488 3.202548 4.334097 14 O 4.768840 4.143737 2.965223 2.525517 3.518650 15 O 6.074022 4.994575 3.949451 4.386802 5.647587 16 H 4.601559 3.436545 2.168502 2.803628 4.230147 17 H 4.056452 2.706598 2.153763 3.453138 4.634312 18 H 4.926947 4.224477 2.790777 2.180034 3.444552 19 H 4.857768 4.625480 3.446406 2.163294 2.708019 6 7 8 9 10 6 C 0.000000 7 H 2.176556 0.000000 8 H 3.433330 2.490905 0.000000 9 C 4.232194 4.598440 2.667727 0.000000 10 C 3.707173 5.311244 4.631198 2.872130 0.000000 11 H 2.137027 4.303529 4.994993 4.635383 2.669409 12 H 1.087112 2.466377 4.306277 5.318103 4.602024 13 S 5.036322 5.775164 4.304402 2.400000 2.984204 14 O 4.510020 5.780222 4.815186 2.939804 1.915875 15 O 6.365362 6.949685 5.136085 2.974227 3.978368 16 H 4.934150 5.549389 3.689766 1.082172 2.714973 17 H 4.873081 4.773289 2.456885 1.080218 3.946778 18 H 4.611796 6.009465 4.931042 2.699404 1.085956 19 H 4.055194 5.921322 5.568950 3.943074 1.085789 11 12 13 14 15 11 H 0.000000 12 H 2.494149 0.000000 13 S 4.910483 6.014427 0.000000 14 O 3.826153 5.408279 1.474372 0.000000 15 O 6.215875 7.377338 1.429307 2.603383 0.000000 16 H 4.939793 6.014002 2.568807 2.941925 2.804030 17 H 5.579126 5.934238 2.878937 3.780415 3.148317 18 H 3.701288 5.560439 2.962763 2.191364 3.588155 19 H 2.461138 4.773086 3.664798 2.308274 4.662768 16 17 18 19 16 H 0.000000 17 H 1.789047 0.000000 18 H 2.142763 3.728986 0.000000 19 H 3.752309 5.010718 1.819704 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 2.785549 -1.048019 -0.468521 2 6 0 1.638692 -1.538981 0.068439 3 6 0 0.613011 -0.656222 0.606109 4 6 0 0.846191 0.768369 0.526357 5 6 0 2.072061 1.239123 -0.086803 6 6 0 3.011896 0.373584 -0.550286 7 1 0 3.561417 -1.710737 -0.852001 8 1 0 1.458024 -2.610761 0.133036 9 6 0 -0.594211 -1.168037 1.040585 10 6 0 -0.161215 1.665865 0.865522 11 1 0 2.219375 2.317679 -0.151178 12 1 0 3.942722 0.722037 -0.990690 13 16 0 -1.995934 -0.156240 -0.624180 14 8 0 -1.422189 1.196063 -0.498225 15 8 0 -3.264012 -0.609698 -0.145354 16 1 0 -1.216738 -0.666327 1.769861 17 1 0 -0.811855 -2.224910 0.990390 18 1 0 -0.913531 1.449445 1.618173 19 1 0 -0.086699 2.718406 0.609505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0582073 0.6890637 0.5904800 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8400322049 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000272 0.000044 -0.000107 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.432348369003E-02 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9999 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 -0.000049663 0.000096369 0.000010754 2 6 0.000069941 -0.000017108 -0.000004605 3 6 -0.000073129 -0.000040635 -0.000007424 4 6 -0.000144158 -0.000151801 -0.000030248 5 6 0.000037806 0.000055258 -0.000001332 6 6 -0.000021271 -0.000117291 -0.000005400 7 1 -0.000003508 -0.000020005 -0.000002602 8 1 -0.000010096 0.000010923 -0.000010699 9 6 0.003815136 0.005285439 0.010742733 10 6 0.003819778 -0.002156052 0.008404900 11 1 -0.000013702 -0.000006596 0.000011581 12 1 -0.000011249 0.000016913 0.000005183 13 16 -0.003805216 -0.005338529 -0.010717314 14 8 -0.003705022 0.002351376 -0.008386734 15 8 0.000136579 -0.000042935 0.000017092 16 1 -0.000022968 0.000006336 -0.000005821 17 1 -0.000031032 -0.000006776 0.000015564 18 1 0.000024948 -0.000002664 -0.000032560 19 1 -0.000013172 0.000077779 -0.000003067 ------------------------------------------------------------------- Cartesian Forces: Max 0.010742733 RMS 0.002947888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012131621 RMS 0.001639324 Search for a local minimum. Step number 19 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -1.86D-06 DEPred=-1.63D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 2.5734D+00 3.0563D-02 Trust test= 1.14D+00 RLast= 1.02D-02 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 Eigenvalues --- 0.01369 0.01448 0.01598 0.01826 0.01988 Eigenvalues --- 0.02019 0.02071 0.02127 0.02148 0.02170 Eigenvalues --- 0.02374 0.02988 0.03290 0.04601 0.05478 Eigenvalues --- 0.08724 0.11033 0.13989 0.14804 0.15650 Eigenvalues --- 0.15995 0.16001 0.16013 0.16076 0.16219 Eigenvalues --- 0.21633 0.22015 0.22993 0.24461 0.26568 Eigenvalues --- 0.30627 0.34556 0.34863 0.34962 0.35049 Eigenvalues --- 0.36509 0.37214 0.37560 0.39976 0.41066 Eigenvalues --- 0.42322 0.43923 0.45946 0.46434 0.49157 Eigenvalues --- 0.53420 0.65042 0.73887 0.942041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.33083561D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10344 -0.07782 -0.03673 -0.00693 0.01804 Iteration 1 RMS(Cart)= 0.00056204 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56659 0.00008 0.00002 0.00012 0.00014 2.56673 R2 2.72466 -0.00001 -0.00008 -0.00012 -0.00019 2.72447 R3 2.05991 0.00002 0.00001 0.00003 0.00004 2.05995 R4 2.75173 -0.00004 -0.00003 -0.00012 -0.00016 2.75157 R5 2.05757 -0.00001 -0.00002 -0.00004 -0.00006 2.05751 R6 2.73207 -0.00016 0.00001 -0.00011 -0.00010 2.73197 R7 2.61036 0.00010 -0.00004 0.00013 0.00009 2.61045 R8 2.73869 -0.00001 -0.00002 -0.00005 -0.00006 2.73863 R9 2.62896 0.00004 0.00018 0.00029 0.00046 2.62943 R10 2.56840 0.00008 0.00004 0.00012 0.00016 2.56856 R11 2.06069 0.00000 -0.00001 -0.00002 -0.00003 2.06066 R12 2.05434 0.00002 0.00001 0.00004 0.00005 2.05439 R13 4.53534 -0.01213 0.00000 0.00000 0.00000 4.53534 R14 2.04501 -0.00001 0.00000 -0.00009 -0.00010 2.04491 R15 2.04132 0.00000 -0.00001 -0.00001 -0.00002 2.04130 R16 3.62048 -0.00785 0.00000 0.00000 0.00000 3.62048 R17 2.05216 0.00010 0.00008 -0.00001 0.00006 2.05222 R18 2.05184 0.00008 0.00004 0.00017 0.00022 2.05206 R19 2.78616 0.00015 0.00010 0.00018 0.00028 2.78644 R20 2.70100 0.00014 0.00007 0.00010 0.00017 2.70117 R21 4.14108 -0.00165 0.00072 -0.00008 0.00065 4.14173 A1 2.10760 0.00001 0.00000 0.00000 0.00000 2.10761 A2 2.11804 -0.00002 -0.00003 -0.00008 -0.00011 2.11793 A3 2.05754 0.00001 0.00002 0.00008 0.00011 2.05764 A4 2.11955 -0.00005 0.00000 -0.00003 -0.00003 2.11952 A5 2.11694 0.00002 -0.00002 -0.00001 -0.00004 2.11691 A6 2.04649 0.00003 0.00003 0.00004 0.00006 2.04655 A7 2.05260 0.00004 0.00001 0.00004 0.00005 2.05266 A8 2.10262 0.00021 -0.00003 -0.00008 -0.00012 2.10251 A9 2.12164 -0.00026 0.00002 0.00003 0.00006 2.12170 A10 2.07127 0.00008 -0.00002 0.00003 0.00002 2.07128 A11 2.10070 -0.00053 0.00004 0.00008 0.00011 2.10081 A12 2.10147 0.00044 -0.00003 -0.00011 -0.00014 2.10132 A13 2.12037 -0.00008 0.00000 -0.00005 -0.00005 2.12032 A14 2.04938 0.00006 0.00003 0.00012 0.00016 2.04954 A15 2.11335 0.00003 -0.00003 -0.00007 -0.00010 2.11325 A16 2.09440 0.00000 0.00001 0.00000 0.00001 2.09440 A17 2.06397 0.00001 0.00002 0.00009 0.00011 2.06408 A18 2.12481 -0.00001 -0.00003 -0.00009 -0.00011 2.12470 A19 2.14472 -0.00001 -0.00007 -0.00004 -0.00012 2.14460 A20 2.12232 -0.00003 -0.00009 -0.00019 -0.00028 2.12203 A21 1.94873 0.00004 0.00004 0.00027 0.00032 1.94905 A22 2.14368 -0.00018 -0.00002 -0.00015 -0.00016 2.14352 A23 2.11554 0.00024 -0.00007 0.00004 -0.00003 2.11550 A24 1.98685 -0.00005 0.00000 0.00001 0.00002 1.98686 A25 2.22386 0.00002 -0.00029 0.00064 0.00035 2.22421 A26 1.85343 -0.00084 -0.00027 0.00069 0.00042 1.85385 A27 1.06384 -0.00313 -0.00031 0.00003 -0.00027 1.06357 D1 -0.02419 -0.00004 0.00000 0.00009 0.00009 -0.02410 D2 3.13983 -0.00008 0.00005 0.00021 0.00026 3.14009 D3 3.11937 0.00001 0.00001 0.00002 0.00004 3.11941 D4 0.00021 -0.00003 0.00007 0.00014 0.00021 0.00042 D5 0.00021 0.00004 0.00005 0.00010 0.00015 0.00036 D6 -3.13813 0.00005 0.00007 0.00011 0.00018 -3.13795 D7 3.13990 -0.00001 0.00004 0.00016 0.00020 3.14010 D8 0.00156 0.00000 0.00006 0.00017 0.00023 0.00179 D9 0.01974 -0.00003 -0.00011 -0.00038 -0.00049 0.01925 D10 3.04260 -0.00018 -0.00011 -0.00041 -0.00052 3.04208 D11 3.13977 0.00001 -0.00016 -0.00050 -0.00066 3.13911 D12 -0.12055 -0.00014 -0.00016 -0.00052 -0.00068 -0.12123 D13 0.00733 0.00011 0.00017 0.00049 0.00065 0.00798 D14 2.99989 0.00003 0.00007 0.00048 0.00055 3.00044 D15 -3.01416 0.00023 0.00017 0.00052 0.00069 -3.01347 D16 -0.02160 0.00014 0.00007 0.00051 0.00058 -0.02101 D17 2.71780 0.00005 -0.00055 -0.00009 -0.00064 2.71717 D18 -0.00513 0.00006 -0.00018 -0.00027 -0.00046 -0.00559 D19 -0.54730 -0.00008 -0.00055 -0.00011 -0.00066 -0.54796 D20 3.01296 -0.00007 -0.00018 -0.00030 -0.00048 3.01247 D21 -0.03111 -0.00012 -0.00012 -0.00032 -0.00044 -0.03155 D22 3.12419 -0.00009 -0.00016 -0.00037 -0.00053 3.12366 D23 -3.02360 0.00004 -0.00002 -0.00033 -0.00036 -3.02395 D24 0.13170 0.00008 -0.00007 -0.00038 -0.00045 0.13125 D25 0.54427 0.00044 0.00015 0.00030 0.00046 0.54473 D26 -2.90462 0.00045 -0.00020 -0.00007 -0.00027 -2.90489 D27 -2.74895 0.00032 0.00005 0.00031 0.00036 -2.74858 D28 0.08534 0.00034 -0.00030 -0.00006 -0.00036 0.08498 D29 0.02770 0.00005 0.00000 0.00002 0.00003 0.02773 D30 -3.11726 0.00004 -0.00001 0.00001 0.00000 -3.11726 D31 -3.12809 0.00001 0.00005 0.00007 0.00013 -3.12797 D32 0.01013 0.00000 0.00004 0.00006 0.00010 0.01023 D33 -1.73655 0.00097 0.00004 -0.00033 -0.00028 -1.73683 D34 1.69179 0.00091 0.00039 0.00002 0.00040 1.69219 D35 1.23631 0.00004 -0.00082 0.00132 0.00050 1.23682 D36 2.25184 -0.00057 0.00051 -0.00073 -0.00021 2.25162 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001995 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-2.003168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100501 -1.357078 -0.083164 2 6 0 -1.818861 -1.788790 -0.209154 3 6 0 -0.713018 -0.852816 -0.354750 4 6 0 -1.023412 0.559046 -0.336283 5 6 0 -2.403960 0.965378 -0.165359 6 6 0 -3.404975 0.051941 -0.060024 7 1 0 -3.929417 -2.059473 0.005220 8 1 0 -1.578948 -2.850680 -0.226237 9 6 0 0.591799 -1.306263 -0.363606 10 6 0 -0.002111 1.503413 -0.301686 11 1 0 -2.612899 2.035257 -0.137232 12 1 0 -4.444405 0.352324 0.045921 13 16 0 1.304559 -0.292703 1.691794 14 8 0 0.746505 1.040591 1.400063 15 8 0 2.678814 -0.684827 1.662769 16 1 0 1.400183 -0.760439 -0.832199 17 1 0 0.826877 -2.355364 -0.258844 18 1 0 0.968380 1.337780 -0.760037 19 1 0 -0.206015 2.544482 -0.069762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358252 0.000000 3 C 2.455222 1.456068 0.000000 4 C 2.837234 2.482184 1.445696 0.000000 5 C 2.426052 2.815972 2.490176 1.449218 0.000000 6 C 1.441727 2.434397 2.855185 2.450575 1.359225 7 H 1.090079 2.138614 3.454102 3.926593 3.392026 8 H 2.136923 1.088788 2.181241 3.456438 3.904696 9 C 3.703283 2.463325 1.381391 2.467596 3.764867 10 C 4.222580 3.761349 2.461711 1.391432 2.465146 11 H 3.427625 3.906278 3.463788 2.178369 1.090453 12 H 2.178255 3.397487 3.941592 3.448479 2.141002 13 S 4.867024 3.950650 2.927915 3.202815 4.334155 14 O 4.769511 4.144403 2.965563 2.525745 3.518754 15 O 6.074594 4.995189 3.950080 4.387472 5.647993 16 H 4.601433 3.436268 2.168435 2.803709 4.230203 17 H 4.056074 2.706179 2.153631 3.453021 4.634045 18 H 4.927089 4.224645 2.791069 2.180191 3.444562 19 H 4.858025 4.625792 3.446723 2.163592 2.708076 6 7 8 9 10 6 C 0.000000 7 H 2.176549 0.000000 8 H 3.433251 2.490840 0.000000 9 C 4.232149 4.598342 2.667628 0.000000 10 C 3.707379 5.311505 4.631440 2.872428 0.000000 11 H 2.137028 4.303525 4.994933 4.635417 2.669479 12 H 1.087138 2.466503 4.306292 5.318080 4.602153 13 S 5.036602 5.775856 4.305427 2.400000 2.984524 14 O 4.510440 5.781023 4.816074 2.939759 1.915875 15 O 6.365794 6.950240 5.136906 2.974561 3.979301 16 H 4.934142 5.549179 3.689379 1.082122 2.715308 17 H 4.872702 4.772799 2.456501 1.080208 3.947052 18 H 4.611902 6.009606 4.931229 2.699987 1.085990 19 H 4.055392 5.921634 5.569309 3.943486 1.085905 11 12 13 14 15 11 H 0.000000 12 H 2.494037 0.000000 13 S 4.910317 6.014611 0.000000 14 O 3.825994 5.408600 1.474518 0.000000 15 O 6.216196 7.377678 1.429399 2.603824 0.000000 16 H 4.940012 6.014029 2.568747 2.941767 2.804547 17 H 5.578925 5.933875 2.878843 3.780336 3.148486 18 H 3.701341 5.560480 2.963607 2.191707 3.589779 19 H 2.461089 4.773143 3.665315 2.308542 4.663940 16 17 18 19 16 H 0.000000 17 H 1.789190 0.000000 18 H 2.143404 3.729682 0.000000 19 H 3.752823 5.011098 1.819839 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 2.785866 -1.047943 -0.468398 2 6 0 1.639063 -1.538973 0.068800 3 6 0 0.613260 -0.656243 0.606063 4 6 0 0.846352 0.768307 0.526298 5 6 0 2.071956 1.239147 -0.087247 6 6 0 3.011919 0.373574 -0.550653 7 1 0 3.561823 -1.710748 -0.851613 8 1 0 1.458753 -2.610748 0.133974 9 6 0 -0.594081 -1.168213 1.040176 10 6 0 -0.161090 1.666031 0.865760 11 1 0 2.219108 2.317675 -0.152148 12 1 0 3.942576 0.722179 -0.991356 13 16 0 -1.996216 -0.156100 -0.624049 14 8 0 -1.422527 1.196340 -0.497598 15 8 0 -3.264342 -0.610264 -0.145747 16 1 0 -1.216518 -0.666772 1.769640 17 1 0 -0.811461 -2.225105 0.989429 18 1 0 -0.912942 1.449667 1.618939 19 1 0 -0.086411 2.718716 0.609892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0580404 0.6889609 0.5903722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8281283593 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000022 -0.000021 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) = -0.432370927962E-02 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9999 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 -0.000005277 0.000030586 0.000000172 2 6 -0.000016956 -0.000001914 -0.000001059 3 6 -0.000047538 -0.000006947 0.000004373 4 6 -0.000015487 0.000003909 -0.000002383 5 6 0.000003729 0.000000920 0.000001907 6 6 0.000002346 -0.000033303 -0.000001897 7 1 0.000001107 -0.000009881 -0.000003008 8 1 -0.000007118 -0.000003108 0.000000176 9 6 0.003816948 0.005309652 0.010769038 10 6 0.003720473 -0.002273499 0.008424646 11 1 -0.000006493 -0.000000606 0.000004055 12 1 -0.000000694 0.000009021 0.000003643 13 16 -0.003788981 -0.005309936 -0.010766958 14 8 -0.003686836 0.002289501 -0.008435327 15 8 0.000034140 0.000003264 0.000004789 16 1 -0.000000642 0.000005941 -0.000010200 17 1 -0.000007356 -0.000009770 0.000005055 18 1 0.000006598 -0.000007557 -0.000001528 19 1 -0.000001964 0.000003728 0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.010769038 RMS 0.002953424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012183546 RMS 0.001649806 Search for a local minimum. Step number 20 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -2.26D-07 DEPred=-2.00D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.85D-03 DXMaxT set to 1.53D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 0 0 1 1 0 Eigenvalues --- 0.01283 0.01409 0.01597 0.01803 0.01979 Eigenvalues --- 0.02013 0.02071 0.02127 0.02153 0.02170 Eigenvalues --- 0.02363 0.02991 0.03298 0.04586 0.05496 Eigenvalues --- 0.08923 0.11163 0.13291 0.14329 0.15379 Eigenvalues --- 0.15981 0.16001 0.16016 0.16085 0.16203 Eigenvalues --- 0.21942 0.22115 0.23007 0.24453 0.27989 Eigenvalues --- 0.30683 0.34595 0.34866 0.34942 0.35040 Eigenvalues --- 0.36669 0.37221 0.37394 0.39606 0.40183 Eigenvalues --- 0.41369 0.43896 0.45969 0.46879 0.49023 Eigenvalues --- 0.51885 0.69584 0.72112 0.928691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.25396016D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11678 -0.10423 -0.00799 -0.00878 0.00423 Iteration 1 RMS(Cart)= 0.00025598 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56673 0.00003 0.00002 -0.00001 0.00001 2.56673 R2 2.72447 0.00003 -0.00003 -0.00004 -0.00008 2.72439 R3 2.05995 0.00001 0.00001 0.00001 0.00002 2.05997 R4 2.75157 0.00000 -0.00002 0.00004 0.00002 2.75159 R5 2.05751 0.00000 -0.00001 0.00000 -0.00001 2.05751 R6 2.73197 -0.00018 -0.00001 0.00003 0.00002 2.73199 R7 2.61045 0.00013 0.00001 0.00011 0.00012 2.61057 R8 2.73863 -0.00002 -0.00001 0.00002 0.00001 2.73863 R9 2.62943 -0.00018 0.00007 0.00002 0.00009 2.62951 R10 2.56856 0.00003 0.00002 0.00000 0.00002 2.56859 R11 2.06066 0.00000 -0.00001 0.00000 0.00000 2.06065 R12 2.05439 0.00000 0.00001 0.00001 0.00002 2.05441 R13 4.53534 -0.01218 0.00000 0.00000 0.00000 4.53534 R14 2.04491 0.00001 -0.00001 0.00002 0.00000 2.04492 R15 2.04130 0.00001 0.00000 0.00002 0.00002 2.04131 R16 3.62048 -0.00794 0.00000 0.00000 0.00000 3.62048 R17 2.05222 0.00005 0.00002 -0.00001 0.00001 2.05223 R18 2.05206 0.00000 0.00003 0.00002 0.00005 2.05211 R19 2.78644 0.00003 0.00004 -0.00002 0.00002 2.78645 R20 2.70117 0.00003 0.00003 0.00005 0.00008 2.70125 R21 4.14173 -0.00164 0.00014 -0.00003 0.00011 4.14184 A1 2.10761 0.00001 0.00000 0.00001 0.00001 2.10761 A2 2.11793 -0.00001 -0.00002 -0.00006 -0.00007 2.11786 A3 2.05764 0.00000 0.00002 0.00005 0.00006 2.05771 A4 2.11952 -0.00005 0.00000 0.00001 0.00000 2.11952 A5 2.11691 0.00002 -0.00001 -0.00005 -0.00005 2.11685 A6 2.04655 0.00003 0.00001 0.00004 0.00005 2.04660 A7 2.05266 0.00002 0.00001 -0.00002 -0.00001 2.05264 A8 2.10251 0.00024 -0.00002 0.00009 0.00007 2.10258 A9 2.12170 -0.00027 0.00001 -0.00007 -0.00006 2.12163 A10 2.07128 0.00010 0.00000 -0.00001 -0.00001 2.07127 A11 2.10081 -0.00056 0.00002 -0.00003 -0.00001 2.10080 A12 2.10132 0.00045 -0.00002 0.00003 0.00001 2.10133 A13 2.12032 -0.00008 -0.00001 0.00001 0.00000 2.12032 A14 2.04954 0.00005 0.00002 0.00004 0.00006 2.04960 A15 2.11325 0.00003 -0.00002 -0.00005 -0.00006 2.11319 A16 2.09440 0.00000 0.00000 0.00001 0.00001 2.09441 A17 2.06408 0.00001 0.00002 0.00005 0.00006 2.06414 A18 2.12470 -0.00001 -0.00002 -0.00005 -0.00007 2.12463 A19 2.14460 0.00000 -0.00003 -0.00003 -0.00006 2.14454 A20 2.12203 -0.00001 -0.00005 -0.00006 -0.00011 2.12192 A21 1.94905 0.00001 0.00004 0.00008 0.00012 1.94917 A22 2.14352 -0.00019 -0.00001 0.00004 0.00003 2.14355 A23 2.11550 0.00023 -0.00002 -0.00001 -0.00003 2.11548 A24 1.98686 -0.00003 0.00000 0.00000 0.00001 1.98687 A25 2.22421 -0.00003 0.00002 -0.00019 -0.00017 2.22404 A26 1.85385 -0.00085 0.00002 0.00019 0.00021 1.85406 A27 1.06357 -0.00317 -0.00006 0.00001 -0.00005 1.06352 D1 -0.02410 -0.00004 0.00001 -0.00006 -0.00005 -0.02415 D2 3.14009 -0.00008 0.00004 -0.00009 -0.00005 3.14005 D3 3.11941 0.00001 0.00001 0.00000 0.00000 3.11942 D4 0.00042 -0.00003 0.00003 -0.00002 0.00001 0.00043 D5 0.00036 0.00003 0.00003 0.00013 0.00016 0.00052 D6 -3.13795 0.00005 0.00003 0.00015 0.00017 -3.13778 D7 3.14010 -0.00002 0.00003 0.00007 0.00011 3.14021 D8 0.00179 0.00000 0.00003 0.00009 0.00012 0.00191 D9 0.01925 -0.00003 -0.00008 -0.00011 -0.00019 0.01906 D10 3.04208 -0.00016 -0.00006 -0.00014 -0.00021 3.04188 D11 3.13911 0.00001 -0.00010 -0.00009 -0.00019 3.13892 D12 -0.12123 -0.00013 -0.00009 -0.00012 -0.00021 -0.12145 D13 0.00798 0.00010 0.00010 0.00022 0.00031 0.00830 D14 3.00044 0.00003 0.00009 0.00016 0.00025 3.00068 D15 -3.01347 0.00021 0.00009 0.00024 0.00033 -3.01314 D16 -0.02101 0.00013 0.00008 0.00018 0.00026 -0.02076 D17 2.71717 0.00005 -0.00012 -0.00005 -0.00017 2.71700 D18 -0.00559 0.00006 -0.00003 -0.00001 -0.00004 -0.00563 D19 -0.54796 -0.00007 -0.00011 -0.00008 -0.00018 -0.54814 D20 3.01247 -0.00006 -0.00002 -0.00004 -0.00006 3.01242 D21 -0.03155 -0.00012 -0.00006 -0.00016 -0.00022 -0.03177 D22 3.12366 -0.00008 -0.00008 -0.00018 -0.00026 3.12340 D23 -3.02395 0.00005 -0.00005 -0.00009 -0.00015 -3.02410 D24 0.13125 0.00009 -0.00007 -0.00012 -0.00019 0.13106 D25 0.54473 0.00040 0.00005 -0.00012 -0.00007 0.54466 D26 -2.90489 0.00045 -0.00005 0.00003 -0.00002 -2.90491 D27 -2.74858 0.00029 0.00004 -0.00018 -0.00014 -2.74872 D28 0.08498 0.00034 -0.00006 -0.00003 -0.00009 0.08489 D29 0.02773 0.00005 0.00000 -0.00002 -0.00002 0.02772 D30 -3.11726 0.00004 0.00000 -0.00003 -0.00003 -3.11729 D31 -3.12797 0.00001 0.00001 0.00001 0.00002 -3.12794 D32 0.01023 0.00000 0.00001 -0.00001 0.00001 0.01024 D33 -1.73683 0.00096 -0.00001 0.00000 -0.00001 -1.73684 D34 1.69219 0.00087 0.00009 -0.00013 -0.00005 1.69214 D35 1.23682 0.00002 0.00002 0.00034 0.00037 1.23718 D36 2.25162 -0.00060 0.00004 -0.00026 -0.00022 2.25140 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-2.886306D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3583 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4417 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4561 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4457 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.3814 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.4492 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3914 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.3592 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R13 R(9,13) 2.4 -DE/DX = -0.0122 ! ! R14 R(9,16) 1.0821 -DE/DX = 0.0 ! ! R15 R(9,17) 1.0802 -DE/DX = 0.0 ! ! R16 R(10,14) 1.9159 -DE/DX = -0.0079 ! ! R17 R(10,18) 1.086 -DE/DX = 0.0001 ! ! R18 R(10,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4745 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4294 -DE/DX = 0.0 ! ! R21 R(14,18) 2.1917 -DE/DX = -0.0016 ! ! A1 A(2,1,6) 120.7569 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.3486 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8943 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4393 -DE/DX = -0.0001 ! ! A5 A(1,2,8) 121.2898 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.2589 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.6085 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4648 -DE/DX = 0.0002 ! ! A9 A(4,3,9) 121.5642 -DE/DX = -0.0003 ! ! A10 A(3,4,5) 118.6758 -DE/DX = 0.0001 ! ! A11 A(3,4,10) 120.3676 -DE/DX = -0.0006 ! ! A12 A(5,4,10) 120.3968 -DE/DX = 0.0004 ! ! A13 A(4,5,6) 121.4854 -DE/DX = -0.0001 ! ! A14 A(4,5,11) 117.4297 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.0802 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0004 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.2631 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.7361 -DE/DX = 0.0 ! ! A19 A(3,9,16) 122.8765 -DE/DX = 0.0 ! ! A20 A(3,9,17) 121.5834 -DE/DX = 0.0 ! ! A21 A(16,9,17) 111.6725 -DE/DX = 0.0 ! ! A22 A(4,10,18) 122.8145 -DE/DX = -0.0002 ! ! A23 A(4,10,19) 121.2093 -DE/DX = 0.0002 ! ! A24 A(18,10,19) 113.8388 -DE/DX = 0.0 ! ! A25 A(14,13,15) 127.4379 -DE/DX = 0.0 ! ! A26 A(13,14,18) 106.2179 -DE/DX = -0.0009 ! ! A27 A(10,18,14) 60.9378 -DE/DX = -0.0032 ! ! D1 D(6,1,2,3) -1.3808 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9141 -DE/DX = -0.0001 ! ! D3 D(7,1,2,3) 178.7292 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0241 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0209 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.7912 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9146 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.1025 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.1028 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 174.2986 -DE/DX = -0.0002 ! ! D11 D(8,2,3,4) 179.858 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -6.9462 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 0.4575 -DE/DX = 0.0001 ! ! D14 D(2,3,4,10) 171.9124 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -172.659 -DE/DX = 0.0002 ! ! D16 D(9,3,4,10) -1.204 -DE/DX = 0.0001 ! ! D17 D(2,3,9,16) 155.6822 -DE/DX = 0.0001 ! ! D18 D(2,3,9,17) -0.3202 -DE/DX = 0.0001 ! ! D19 D(4,3,9,16) -31.3956 -DE/DX = -0.0001 ! ! D20 D(4,3,9,17) 172.6021 -DE/DX = -0.0001 ! ! D21 D(3,4,5,6) -1.8074 -DE/DX = -0.0001 ! ! D22 D(3,4,5,11) 178.9724 -DE/DX = -0.0001 ! ! D23 D(10,4,5,6) -173.2598 -DE/DX = 0.0001 ! ! D24 D(10,4,5,11) 7.52 -DE/DX = 0.0001 ! ! D25 D(3,4,10,18) 31.2106 -DE/DX = 0.0004 ! ! D26 D(3,4,10,19) -166.4382 -DE/DX = 0.0005 ! ! D27 D(5,4,10,18) -157.4822 -DE/DX = 0.0003 ! ! D28 D(5,4,10,19) 4.8689 -DE/DX = 0.0003 ! ! D29 D(4,5,6,1) 1.5889 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) -178.6057 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -179.2192 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.5862 -DE/DX = 0.0 ! ! D33 D(4,10,18,14) -99.5133 -DE/DX = 0.001 ! ! D34 D(19,10,18,14) 96.9554 -DE/DX = 0.0009 ! ! D35 D(15,13,14,18) 70.8643 -DE/DX = 0.0 ! ! D36 D(13,14,18,10) 129.0084 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100501 -1.357078 -0.083164 2 6 0 -1.818861 -1.788790 -0.209154 3 6 0 -0.713018 -0.852816 -0.354750 4 6 0 -1.023412 0.559046 -0.336283 5 6 0 -2.403960 0.965378 -0.165359 6 6 0 -3.404975 0.051941 -0.060024 7 1 0 -3.929417 -2.059473 0.005220 8 1 0 -1.578948 -2.850680 -0.226237 9 6 0 0.591799 -1.306263 -0.363606 10 6 0 -0.002111 1.503413 -0.301686 11 1 0 -2.612899 2.035257 -0.137232 12 1 0 -4.444405 0.352324 0.045921 13 16 0 1.304559 -0.292703 1.691794 14 8 0 0.746505 1.040591 1.400063 15 8 0 2.678814 -0.684827 1.662769 16 1 0 1.400183 -0.760439 -0.832199 17 1 0 0.826877 -2.355364 -0.258844 18 1 0 0.968380 1.337780 -0.760037 19 1 0 -0.206015 2.544482 -0.069762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358252 0.000000 3 C 2.455222 1.456068 0.000000 4 C 2.837234 2.482184 1.445696 0.000000 5 C 2.426052 2.815972 2.490176 1.449218 0.000000 6 C 1.441727 2.434397 2.855185 2.450575 1.359225 7 H 1.090079 2.138614 3.454102 3.926593 3.392026 8 H 2.136923 1.088788 2.181241 3.456438 3.904696 9 C 3.703283 2.463325 1.381391 2.467596 3.764867 10 C 4.222580 3.761349 2.461711 1.391432 2.465146 11 H 3.427625 3.906278 3.463788 2.178369 1.090453 12 H 2.178255 3.397487 3.941592 3.448479 2.141002 13 S 4.867024 3.950650 2.927915 3.202815 4.334155 14 O 4.769511 4.144403 2.965563 2.525745 3.518754 15 O 6.074594 4.995189 3.950080 4.387472 5.647993 16 H 4.601433 3.436268 2.168435 2.803709 4.230203 17 H 4.056074 2.706179 2.153631 3.453021 4.634045 18 H 4.927089 4.224645 2.791069 2.180191 3.444562 19 H 4.858025 4.625792 3.446723 2.163592 2.708076 6 7 8 9 10 6 C 0.000000 7 H 2.176549 0.000000 8 H 3.433251 2.490840 0.000000 9 C 4.232149 4.598342 2.667628 0.000000 10 C 3.707379 5.311505 4.631440 2.872428 0.000000 11 H 2.137028 4.303525 4.994933 4.635417 2.669479 12 H 1.087138 2.466503 4.306292 5.318080 4.602153 13 S 5.036602 5.775856 4.305427 2.400000 2.984524 14 O 4.510440 5.781023 4.816074 2.939759 1.915875 15 O 6.365794 6.950240 5.136906 2.974561 3.979301 16 H 4.934142 5.549179 3.689379 1.082122 2.715308 17 H 4.872702 4.772799 2.456501 1.080208 3.947052 18 H 4.611902 6.009606 4.931229 2.699987 1.085990 19 H 4.055392 5.921634 5.569309 3.943486 1.085905 11 12 13 14 15 11 H 0.000000 12 H 2.494037 0.000000 13 S 4.910317 6.014611 0.000000 14 O 3.825994 5.408600 1.474518 0.000000 15 O 6.216196 7.377678 1.429399 2.603824 0.000000 16 H 4.940012 6.014029 2.568747 2.941767 2.804547 17 H 5.578925 5.933875 2.878843 3.780336 3.148486 18 H 3.701341 5.560480 2.963607 2.191707 3.589779 19 H 2.461089 4.773143 3.665315 2.308542 4.663940 16 17 18 19 16 H 0.000000 17 H 1.789190 0.000000 18 H 2.143404 3.729682 0.000000 19 H 3.752823 5.011098 1.819839 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 2.785866 -1.047943 -0.468398 2 6 0 1.639063 -1.538973 0.068800 3 6 0 0.613260 -0.656243 0.606063 4 6 0 0.846352 0.768307 0.526298 5 6 0 2.071956 1.239147 -0.087247 6 6 0 3.011919 0.373574 -0.550653 7 1 0 3.561823 -1.710748 -0.851613 8 1 0 1.458753 -2.610748 0.133974 9 6 0 -0.594081 -1.168213 1.040176 10 6 0 -0.161090 1.666031 0.865760 11 1 0 2.219108 2.317675 -0.152148 12 1 0 3.942576 0.722179 -0.991356 13 16 0 -1.996216 -0.156100 -0.624049 14 8 0 -1.422527 1.196340 -0.497598 15 8 0 -3.264342 -0.610264 -0.145747 16 1 0 -1.216518 -0.666772 1.769640 17 1 0 -0.811461 -2.225105 0.989429 18 1 0 -0.912942 1.449667 1.618939 19 1 0 -0.086411 2.718716 0.609892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0580404 0.6889609 0.5903722 ********************************************************************** 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 -- -1.16862 -1.10110 -1.07935 -1.01466 -0.98832 Alpha occ. eigenvalues -- -0.90264 -0.84819 -0.77588 -0.75587 -0.71758 Alpha occ. eigenvalues -- -0.63473 -0.61140 -0.58986 -0.57321 -0.54930 Alpha occ. eigenvalues -- -0.54097 -0.52783 -0.51646 -0.51327 -0.49679 Alpha occ. eigenvalues -- -0.47965 -0.45774 -0.45098 -0.43546 -0.43052 Alpha occ. eigenvalues -- -0.39701 -0.37441 -0.34709 -0.30627 Alpha virt. eigenvalues -- -0.03351 -0.02170 0.01855 0.03042 0.04215 Alpha virt. eigenvalues -- 0.08692 0.09856 0.14272 0.14403 0.16283 Alpha virt. eigenvalues -- 0.17010 0.17898 0.18510 0.19122 0.20163 Alpha virt. eigenvalues -- 0.20520 0.20665 0.21180 0.21581 0.22263 Alpha virt. eigenvalues -- 0.22504 0.22631 0.24023 0.26406 0.27402 Alpha virt. eigenvalues -- 0.27973 0.28579 0.31643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.049984 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.267007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.781138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.194572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.053624 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.234619 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.860590 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839856 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.567392 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.022725 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860488 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845907 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 4.810324 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.622341 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.625613 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824134 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.825451 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859327 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.854910 Mulliken charges: 1 1 C -0.049984 2 C -0.267007 3 C 0.218862 4 C -0.194572 5 C -0.053624 6 C -0.234619 7 H 0.139410 8 H 0.160144 9 C -0.567392 10 C -0.022725 11 H 0.139512 12 H 0.154093 13 S 1.189676 14 O -0.622341 15 O -0.625613 16 H 0.175866 17 H 0.174549 18 H 0.140673 19 H 0.145090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089427 2 C -0.106863 3 C 0.218862 4 C -0.194572 5 C 0.085888 6 C -0.080525 9 C -0.216976 10 C 0.263038 13 S 1.189676 14 O -0.622341 15 O -0.625613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3792 Y= 0.8567 Z= -0.5954 Tot= 2.5979 N-N= 3.378281283593D+02 E-N=-6.041837861334D+02 KE=-3.431083171703D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|DP2615|16-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,-3.100500888,-1.3570782139,-0.083164 1025|C,-1.8188609816,-1.7887903446,-0.209153993|C,-0.7130183341,-0.852 8155013,-0.3547498048|C,-1.0234122463,0.5590459684,-0.3362828571|C,-2. 4039600928,0.9653775615,-0.1653589838|C,-3.4049753338,0.0519411131,-0. 0600240669|H,-3.9294167284,-2.0594733565,0.0052202182|H,-1.578948032,- 2.8506802506,-0.2262367881|C,0.5917987674,-1.3062625229,-0.3636064425| C,-0.0021111319,1.5034133264,-0.3016857387|H,-2.6128994196,2.035256958 5,-0.1372320739|H,-4.4444049527,0.3523239698,0.045921059|S,1.304559008 4,-0.2927032008,1.6917938243|O,0.746504921,1.0405908601,1.4000625289|O ,2.6788142023,-0.684827094,1.6627692369|H,1.400182713,-0.7604386463,-0 .8321993931|H,0.8268770744,-2.355363717,-0.2588443593|H,0.9683802968,1 .3377795749,-0.7600371187|H,-0.2060145322,2.5444821652,-0.069762345||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0043237|RMSD=6.086e-009|RMSF=2 .953e-003|Dipole=-0.9744907,0.2948035,-0.0903479|PG=C01 [X(C8H8O2S1)]| |@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 4 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:05:06 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.100500888,-1.3570782139,-0.0831641025 C,0,-1.8188609816,-1.7887903446,-0.209153993 C,0,-0.7130183341,-0.8528155013,-0.3547498048 C,0,-1.0234122463,0.5590459684,-0.3362828571 C,0,-2.4039600928,0.9653775615,-0.1653589838 C,0,-3.4049753338,0.0519411131,-0.0600240669 H,0,-3.9294167284,-2.0594733565,0.0052202182 H,0,-1.578948032,-2.8506802506,-0.2262367881 C,0,0.5917987674,-1.3062625229,-0.3636064425 C,0,-0.0021111319,1.5034133264,-0.3016857387 H,0,-2.6128994196,2.0352569585,-0.1372320739 H,0,-4.4444049527,0.3523239698,0.045921059 S,0,1.3045590084,-0.2927032008,1.6917938243 O,0,0.746504921,1.0405908601,1.4000625289 O,0,2.6788142023,-0.684827094,1.6627692369 H,0,1.400182713,-0.7604386463,-0.8321993931 H,0,0.8268770744,-2.355363717,-0.2588443593 H,0,0.9683802968,1.3377795749,-0.7600371187 H,0,-0.2060145322,2.5444821652,-0.069762345 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3583 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4417 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4561 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4457 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3814 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4492 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3914 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3592 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.4 frozen, calculate D2E/DX2 analyt! ! R14 R(9,16) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.0802 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.9159 frozen, calculate D2E/DX2 analyt! ! R17 R(10,18) 1.086 calculate D2E/DX2 analytically ! ! R18 R(10,19) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4745 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4294 calculate D2E/DX2 analytically ! ! R21 R(14,18) 2.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7569 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.3486 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8943 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4393 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.2898 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.2589 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6085 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4648 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5642 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.6758 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.3676 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.3968 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4854 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.4297 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.0802 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0004 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 118.2631 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.7361 calculate D2E/DX2 analytically ! ! A19 A(3,9,16) 122.8765 calculate D2E/DX2 analytically ! ! A20 A(3,9,17) 121.5834 calculate D2E/DX2 analytically ! ! A21 A(16,9,17) 111.6725 calculate D2E/DX2 analytically ! ! A22 A(4,10,18) 122.8145 calculate D2E/DX2 analytically ! ! A23 A(4,10,19) 121.2093 calculate D2E/DX2 analytically ! ! A24 A(18,10,19) 113.8388 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 127.4379 calculate D2E/DX2 analytically ! ! A26 A(13,14,18) 106.2179 calculate D2E/DX2 analytically ! ! A27 A(10,18,14) 60.9378 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3808 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9141 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.7292 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0241 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0209 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.7912 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9146 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.1025 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.1028 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 174.2986 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.858 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -6.9462 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.4575 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 171.9124 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -172.659 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -1.204 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,16) 155.6822 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,17) -0.3202 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,16) -31.3956 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,17) 172.6021 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8074 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) 178.9724 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -173.2598 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,11) 7.52 calculate D2E/DX2 analytically ! ! D25 D(3,4,10,18) 31.2106 calculate D2E/DX2 analytically ! ! D26 D(3,4,10,19) -166.4382 calculate D2E/DX2 analytically ! ! D27 D(5,4,10,18) -157.4822 calculate D2E/DX2 analytically ! ! D28 D(5,4,10,19) 4.8689 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 1.5889 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) -178.6057 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) -179.2192 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 0.5862 calculate D2E/DX2 analytically ! ! D33 D(4,10,18,14) -99.5133 calculate D2E/DX2 analytically ! ! D34 D(19,10,18,14) 96.9554 calculate D2E/DX2 analytically ! ! D35 D(15,13,14,18) 70.8643 calculate D2E/DX2 analytically ! ! D36 D(13,14,18,10) 129.0084 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 -3.100501 -1.357078 -0.083164 2 6 0 -1.818861 -1.788790 -0.209154 3 6 0 -0.713018 -0.852816 -0.354750 4 6 0 -1.023412 0.559046 -0.336283 5 6 0 -2.403960 0.965378 -0.165359 6 6 0 -3.404975 0.051941 -0.060024 7 1 0 -3.929417 -2.059473 0.005220 8 1 0 -1.578948 -2.850680 -0.226237 9 6 0 0.591799 -1.306263 -0.363606 10 6 0 -0.002111 1.503413 -0.301686 11 1 0 -2.612899 2.035257 -0.137232 12 1 0 -4.444405 0.352324 0.045921 13 16 0 1.304559 -0.292703 1.691794 14 8 0 0.746505 1.040591 1.400063 15 8 0 2.678814 -0.684827 1.662769 16 1 0 1.400183 -0.760439 -0.832199 17 1 0 0.826877 -2.355364 -0.258844 18 1 0 0.968380 1.337780 -0.760037 19 1 0 -0.206015 2.544482 -0.069762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358252 0.000000 3 C 2.455222 1.456068 0.000000 4 C 2.837234 2.482184 1.445696 0.000000 5 C 2.426052 2.815972 2.490176 1.449218 0.000000 6 C 1.441727 2.434397 2.855185 2.450575 1.359225 7 H 1.090079 2.138614 3.454102 3.926593 3.392026 8 H 2.136923 1.088788 2.181241 3.456438 3.904696 9 C 3.703283 2.463325 1.381391 2.467596 3.764867 10 C 4.222580 3.761349 2.461711 1.391432 2.465146 11 H 3.427625 3.906278 3.463788 2.178369 1.090453 12 H 2.178255 3.397487 3.941592 3.448479 2.141002 13 S 4.867024 3.950650 2.927915 3.202815 4.334155 14 O 4.769511 4.144403 2.965563 2.525745 3.518754 15 O 6.074594 4.995189 3.950080 4.387472 5.647993 16 H 4.601433 3.436268 2.168435 2.803709 4.230203 17 H 4.056074 2.706179 2.153631 3.453021 4.634045 18 H 4.927089 4.224645 2.791069 2.180191 3.444562 19 H 4.858025 4.625792 3.446723 2.163592 2.708076 6 7 8 9 10 6 C 0.000000 7 H 2.176549 0.000000 8 H 3.433251 2.490840 0.000000 9 C 4.232149 4.598342 2.667628 0.000000 10 C 3.707379 5.311505 4.631440 2.872428 0.000000 11 H 2.137028 4.303525 4.994933 4.635417 2.669479 12 H 1.087138 2.466503 4.306292 5.318080 4.602153 13 S 5.036602 5.775856 4.305427 2.400000 2.984524 14 O 4.510440 5.781023 4.816074 2.939759 1.915875 15 O 6.365794 6.950240 5.136906 2.974561 3.979301 16 H 4.934142 5.549179 3.689379 1.082122 2.715308 17 H 4.872702 4.772799 2.456501 1.080208 3.947052 18 H 4.611902 6.009606 4.931229 2.699987 1.085990 19 H 4.055392 5.921634 5.569309 3.943486 1.085905 11 12 13 14 15 11 H 0.000000 12 H 2.494037 0.000000 13 S 4.910317 6.014611 0.000000 14 O 3.825994 5.408600 1.474518 0.000000 15 O 6.216196 7.377678 1.429399 2.603824 0.000000 16 H 4.940012 6.014029 2.568747 2.941767 2.804547 17 H 5.578925 5.933875 2.878843 3.780336 3.148486 18 H 3.701341 5.560480 2.963607 2.191707 3.589779 19 H 2.461089 4.773143 3.665315 2.308542 4.663940 16 17 18 19 16 H 0.000000 17 H 1.789190 0.000000 18 H 2.143404 3.729682 0.000000 19 H 3.752823 5.011098 1.819839 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 2.785866 -1.047943 -0.468398 2 6 0 1.639063 -1.538973 0.068800 3 6 0 0.613260 -0.656243 0.606063 4 6 0 0.846352 0.768307 0.526298 5 6 0 2.071956 1.239147 -0.087247 6 6 0 3.011919 0.373574 -0.550653 7 1 0 3.561823 -1.710748 -0.851613 8 1 0 1.458753 -2.610748 0.133974 9 6 0 -0.594081 -1.168213 1.040176 10 6 0 -0.161090 1.666031 0.865760 11 1 0 2.219108 2.317675 -0.152148 12 1 0 3.942576 0.722179 -0.991356 13 16 0 -1.996216 -0.156100 -0.624049 14 8 0 -1.422527 1.196340 -0.497598 15 8 0 -3.264342 -0.610264 -0.145747 16 1 0 -1.216518 -0.666772 1.769640 17 1 0 -0.811461 -2.225105 0.989429 18 1 0 -0.912942 1.449667 1.618939 19 1 0 -0.086411 2.718716 0.609892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0580404 0.6889609 0.5903722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8281283593 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\optimisation pre-ts 2.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) = -0.432370928081E-02 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9999 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=3.42D-01 Max=6.14D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.88D-02 Max=7.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.76D-02 Max=3.23D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.93D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.72D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.33D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.59D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.86D-05 Max=4.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.51D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=3.78D-06 Max=3.03D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=8.58D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.86D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=4.37D-08 Max=3.50D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 1 RMS=1.11D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 14 NonCon= 0 RMS=2.04D-09 Max=1.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 14 iterations. Isotropic polarizability for W= 0.000000 112.50 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 -- -1.16862 -1.10110 -1.07935 -1.01466 -0.98832 Alpha occ. eigenvalues -- -0.90264 -0.84819 -0.77588 -0.75587 -0.71758 Alpha occ. eigenvalues -- -0.63473 -0.61140 -0.58986 -0.57321 -0.54930 Alpha occ. eigenvalues -- -0.54097 -0.52783 -0.51646 -0.51327 -0.49679 Alpha occ. eigenvalues -- -0.47965 -0.45774 -0.45098 -0.43546 -0.43052 Alpha occ. eigenvalues -- -0.39701 -0.37441 -0.34709 -0.30627 Alpha virt. eigenvalues -- -0.03351 -0.02170 0.01855 0.03042 0.04215 Alpha virt. eigenvalues -- 0.08692 0.09856 0.14272 0.14403 0.16283 Alpha virt. eigenvalues -- 0.17010 0.17898 0.18510 0.19122 0.20163 Alpha virt. eigenvalues -- 0.20520 0.20665 0.21180 0.21581 0.22263 Alpha virt. eigenvalues -- 0.22504 0.22631 0.24023 0.26406 0.27402 Alpha virt. eigenvalues -- 0.27973 0.28579 0.31643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.049983 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.267007 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.781138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.194572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.053624 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.234619 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 0.860590 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839856 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.567392 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.022725 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860488 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845907 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 S 4.810324 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.622341 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.625613 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824134 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.825451 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859327 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.854910 Mulliken charges: 1 1 C -0.049983 2 C -0.267007 3 C 0.218862 4 C -0.194572 5 C -0.053624 6 C -0.234619 7 H 0.139410 8 H 0.160144 9 C -0.567392 10 C -0.022725 11 H 0.139512 12 H 0.154093 13 S 1.189676 14 O -0.622341 15 O -0.625613 16 H 0.175866 17 H 0.174549 18 H 0.140673 19 H 0.145090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089427 2 C -0.106863 3 C 0.218862 4 C -0.194572 5 C 0.085888 6 C -0.080526 9 C -0.216977 10 C 0.263038 13 S 1.189676 14 O -0.622341 15 O -0.625613 APT charges: 1 1 C 0.143167 2 C -0.426285 3 C 0.542576 4 C -0.521892 5 C 0.091032 6 C -0.489204 7 H 0.170479 8 H 0.185224 9 C -0.907643 10 C 0.178746 11 H 0.155723 12 H 0.204197 13 S 1.420135 14 O -0.562391 15 O -0.860262 16 H 0.177599 17 H 0.214023 18 H 0.115996 19 H 0.168787 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.313646 2 C -0.241062 3 C 0.542576 4 C -0.521892 5 C 0.246755 6 C -0.285007 9 C -0.516020 10 C 0.463528 13 S 1.420135 14 O -0.562391 15 O -0.860262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3792 Y= 0.8567 Z= -0.5954 Tot= 2.5979 N-N= 3.378281283593D+02 E-N=-6.041837861329D+02 KE=-3.431083171652D+01 Exact polarizability: 172.821 7.384 114.852 -10.419 -1.940 49.831 Approx polarizability: 138.131 15.296 107.640 -12.705 -2.217 40.499 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 --- -560.1934 -0.0627 -0.0257 -0.0097 9.7467 25.6557 Low frequencies --- 40.9837 74.6688 110.7146 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 90.7407159 31.5310738 41.1837209 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 -- -560.1933 74.4155 109.7727 Red. masses -- 9.1058 7.5857 4.6598 Frc consts -- 1.6836 0.0247 0.0331 IR Inten -- 34.8873 3.2196 3.0392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.13 0.05 0.06 0.19 0.00 0.19 2 6 0.03 -0.02 -0.03 0.05 0.01 -0.12 0.19 -0.04 0.16 3 6 -0.04 -0.05 0.07 0.01 -0.03 -0.13 0.06 -0.07 -0.04 4 6 -0.02 0.08 0.07 0.00 -0.02 -0.05 -0.01 -0.06 -0.09 5 6 0.05 0.01 -0.04 0.08 0.02 0.14 -0.07 -0.02 -0.19 6 6 0.00 0.03 -0.01 0.15 0.06 0.22 0.03 0.01 -0.05 7 1 0.02 0.00 0.00 0.16 0.08 0.10 0.30 0.02 0.38 8 1 0.01 -0.02 -0.02 0.03 0.01 -0.25 0.29 -0.05 0.31 9 6 0.23 -0.12 0.25 0.02 -0.07 -0.16 0.05 -0.10 -0.11 10 6 0.38 0.10 0.36 -0.03 -0.04 -0.12 0.00 -0.08 0.01 11 1 0.03 0.02 -0.03 0.09 0.03 0.23 -0.19 -0.02 -0.37 12 1 0.01 -0.02 -0.02 0.22 0.09 0.39 -0.01 0.04 -0.10 13 16 -0.10 0.07 -0.10 -0.13 -0.05 0.00 -0.10 0.09 -0.01 14 8 -0.27 -0.12 -0.28 0.02 -0.10 -0.23 -0.08 0.07 0.13 15 8 0.00 -0.03 -0.02 -0.10 0.22 0.36 -0.08 0.04 -0.02 16 1 -0.13 0.07 -0.19 0.03 -0.13 -0.11 -0.01 -0.12 -0.15 17 1 0.14 -0.10 0.22 0.04 -0.07 -0.21 0.08 -0.10 -0.14 18 1 -0.11 -0.02 -0.19 -0.10 -0.06 -0.20 0.09 -0.12 0.10 19 1 0.25 0.09 0.33 -0.03 -0.04 -0.11 -0.02 -0.07 0.06 4 5 6 A A A Frequencies -- 123.1370 169.0405 211.5332 Red. masses -- 6.4598 10.9098 5.7336 Frc consts -- 0.0577 0.1837 0.1512 IR Inten -- 4.5697 6.2670 82.2792 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.06 0.06 0.05 -0.09 0.01 0.00 -0.06 2 6 -0.07 0.01 -0.12 0.07 0.04 -0.07 0.01 -0.05 -0.10 3 6 -0.02 0.07 -0.13 0.10 0.02 0.04 0.04 -0.09 0.05 4 6 0.06 0.06 -0.12 0.09 0.01 -0.01 -0.09 -0.08 -0.09 5 6 0.17 -0.02 0.03 0.11 0.03 0.04 -0.06 -0.03 0.03 6 6 0.19 -0.08 0.18 0.11 0.05 0.01 0.02 0.01 0.12 7 1 0.03 -0.12 0.11 0.01 0.05 -0.18 -0.01 0.04 -0.15 8 1 -0.20 0.02 -0.24 0.06 0.04 -0.13 -0.01 -0.05 -0.23 9 6 -0.03 0.14 -0.08 0.14 0.02 0.19 0.19 -0.13 0.34 10 6 0.11 0.11 -0.09 0.04 -0.01 -0.09 -0.18 -0.09 -0.24 11 1 0.26 -0.03 0.06 0.12 0.03 0.11 -0.08 -0.03 0.08 12 1 0.30 -0.14 0.36 0.13 0.05 0.06 0.09 0.05 0.29 13 16 -0.08 0.03 0.06 -0.11 -0.10 0.15 -0.02 0.14 -0.02 14 8 -0.22 0.07 0.13 0.08 -0.18 0.09 0.00 0.13 -0.01 15 8 0.00 -0.31 -0.05 -0.43 0.21 -0.42 0.08 -0.05 0.00 16 1 0.06 0.16 -0.02 0.21 0.08 0.20 0.14 -0.03 0.21 17 1 -0.08 0.14 -0.05 0.17 0.01 0.29 0.19 -0.13 0.45 18 1 0.15 0.16 -0.04 0.10 0.04 -0.01 -0.08 -0.02 -0.11 19 1 0.12 0.09 -0.16 0.00 -0.03 -0.18 -0.14 -0.09 -0.25 7 8 9 A A A Frequencies -- 249.6135 305.1271 312.1626 Red. masses -- 4.0590 11.0649 6.8443 Frc consts -- 0.1490 0.6070 0.3930 IR Inten -- 18.7345 46.6435 60.6311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.15 0.03 0.04 0.10 0.01 -0.01 -0.04 2 6 0.12 0.00 0.18 -0.03 0.01 -0.05 0.06 -0.03 0.06 3 6 0.08 0.00 0.12 -0.07 -0.04 -0.05 -0.01 -0.06 0.00 4 6 0.08 0.00 0.11 -0.02 -0.04 0.06 -0.07 -0.04 0.02 5 6 0.12 -0.01 0.20 -0.09 0.01 -0.05 -0.02 -0.04 0.09 6 6 -0.02 -0.01 -0.12 -0.05 0.05 -0.02 -0.04 0.00 -0.02 7 1 -0.13 -0.01 -0.34 0.11 0.06 0.25 0.01 0.02 -0.08 8 1 0.21 0.00 0.39 -0.02 0.00 -0.12 0.14 -0.04 0.16 9 6 0.01 0.00 -0.07 -0.07 -0.08 -0.08 0.00 -0.18 -0.13 10 6 -0.02 0.00 -0.12 0.06 0.05 0.04 0.03 0.10 -0.11 11 1 0.24 -0.02 0.43 -0.19 0.02 -0.17 0.02 -0.04 0.20 12 1 -0.09 0.00 -0.26 -0.10 0.07 -0.10 -0.07 0.04 -0.05 13 16 -0.12 0.06 -0.05 -0.11 0.19 0.25 0.16 -0.03 0.21 14 8 0.00 0.01 -0.01 0.43 -0.06 -0.32 -0.28 0.19 -0.19 15 8 -0.02 -0.11 0.03 -0.01 -0.31 -0.10 -0.01 0.09 -0.10 16 1 -0.07 -0.03 -0.12 0.00 -0.22 0.06 0.00 -0.40 0.03 17 1 0.00 0.01 -0.16 -0.10 -0.07 -0.31 0.07 -0.20 -0.36 18 1 -0.03 0.08 -0.11 -0.05 0.11 -0.07 -0.13 0.27 -0.24 19 1 0.00 -0.03 -0.24 0.20 0.05 0.10 0.18 0.06 -0.22 10 11 12 A A A Frequencies -- 360.6097 423.5098 446.7149 Red. masses -- 2.9151 2.6916 2.4973 Frc consts -- 0.2233 0.2844 0.2936 IR Inten -- 28.8055 7.0999 4.0182 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 -0.05 -0.10 -0.03 0.09 -0.04 0.16 2 6 0.06 -0.04 0.01 -0.04 0.04 0.05 -0.06 0.01 -0.12 3 6 0.05 -0.03 -0.05 0.05 0.16 0.01 0.00 0.05 -0.07 4 6 0.03 -0.03 -0.03 0.00 0.16 -0.04 0.04 0.05 0.11 5 6 0.03 0.01 0.03 0.06 0.02 -0.06 0.06 -0.01 0.10 6 6 0.01 0.00 -0.03 0.02 -0.10 0.04 -0.08 -0.03 -0.16 7 1 0.06 0.01 -0.01 -0.13 -0.15 -0.11 0.26 -0.06 0.54 8 1 0.09 -0.04 0.06 -0.15 0.06 0.13 -0.15 0.02 -0.20 9 6 -0.04 0.22 0.03 0.13 -0.08 -0.05 0.07 -0.02 0.04 10 6 -0.09 -0.21 0.09 -0.15 -0.03 0.07 -0.07 0.00 -0.04 11 1 0.04 0.01 0.09 0.17 -0.01 -0.12 0.14 -0.02 0.16 12 1 -0.01 0.01 -0.06 0.09 -0.17 0.13 -0.26 -0.03 -0.52 13 16 0.01 0.01 0.05 0.00 0.01 0.02 0.00 0.00 -0.01 14 8 -0.07 0.07 -0.14 0.02 0.01 -0.04 -0.02 0.01 0.01 15 8 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 16 1 0.14 0.43 0.05 -0.02 -0.34 -0.02 0.11 -0.07 0.10 17 1 -0.24 0.25 0.21 0.36 -0.13 -0.23 0.09 -0.02 -0.01 18 1 -0.10 -0.49 0.00 -0.09 -0.34 0.06 -0.10 0.00 -0.07 19 1 -0.21 -0.14 0.36 -0.36 0.02 0.29 -0.08 0.00 -0.05 13 14 15 A A A Frequencies -- 459.4780 499.1754 561.7198 Red. masses -- 3.0600 4.8648 6.6944 Frc consts -- 0.3806 0.7142 1.2445 IR Inten -- 10.7478 0.5273 1.7367 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.11 -0.15 -0.09 0.25 -0.03 -0.13 2 6 -0.02 0.01 -0.09 0.14 -0.14 -0.04 0.11 0.33 -0.03 3 6 0.13 0.00 0.22 0.16 0.00 -0.12 -0.16 0.04 0.03 4 6 0.10 -0.01 0.24 -0.17 0.07 0.07 -0.17 0.01 0.05 5 6 -0.06 -0.03 -0.12 -0.17 -0.06 0.06 -0.01 -0.35 0.00 6 6 0.04 -0.01 0.06 -0.17 -0.09 0.11 0.24 -0.07 -0.11 7 1 -0.03 -0.01 -0.14 0.17 -0.01 -0.18 0.11 -0.21 -0.06 8 1 -0.21 0.02 -0.48 0.07 -0.12 0.07 0.13 0.31 0.04 9 6 -0.01 0.06 -0.06 0.14 0.14 -0.08 -0.14 -0.02 0.09 10 6 -0.03 -0.04 -0.03 -0.07 0.20 0.07 -0.12 0.09 0.10 11 1 -0.27 -0.03 -0.54 -0.07 -0.07 0.02 0.00 -0.33 0.04 12 1 0.01 0.01 0.01 -0.17 0.05 0.19 0.17 0.18 -0.04 13 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 14 8 -0.06 0.04 -0.04 0.04 -0.04 0.02 0.01 0.01 -0.02 15 8 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 16 1 0.00 -0.04 0.02 0.26 0.37 -0.12 -0.14 -0.01 0.10 17 1 -0.10 0.08 -0.28 0.00 0.17 0.10 -0.13 -0.02 0.13 18 1 -0.04 0.05 -0.01 -0.14 0.41 0.05 -0.15 0.10 0.08 19 1 -0.08 -0.07 -0.22 0.08 0.17 -0.05 -0.06 0.10 0.15 16 17 18 A A A Frequencies -- 711.7720 722.9733 782.8462 Red. masses -- 2.1004 1.3189 1.1746 Frc consts -- 0.6269 0.4062 0.4241 IR Inten -- 1.8760 27.1908 18.2368 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.05 -0.01 0.00 0.00 0.01 0.01 0.02 2 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.04 3 6 0.08 -0.02 0.19 -0.05 0.01 -0.08 0.00 0.00 -0.01 4 6 -0.09 0.00 -0.17 0.04 0.01 0.10 -0.01 -0.01 -0.03 5 6 0.01 -0.01 0.04 0.01 0.00 0.00 0.02 0.00 0.03 6 6 -0.03 0.00 -0.04 0.02 0.00 0.02 0.02 0.00 0.03 7 1 0.00 0.01 -0.05 -0.08 -0.01 -0.12 -0.14 0.01 -0.28 8 1 -0.23 0.00 -0.53 -0.01 0.01 0.00 -0.08 0.00 -0.18 9 6 -0.02 0.01 -0.07 0.00 -0.04 -0.04 0.00 0.00 0.02 10 6 0.01 0.02 0.01 -0.02 -0.02 -0.03 0.00 0.03 -0.03 11 1 0.11 -0.01 0.26 -0.11 0.00 -0.25 -0.12 0.00 -0.25 12 1 -0.09 0.02 -0.16 -0.04 -0.01 -0.11 -0.15 0.01 -0.33 13 16 0.01 0.01 0.02 0.01 0.00 0.02 -0.01 -0.02 -0.02 14 8 0.01 -0.02 0.00 0.00 0.00 0.01 0.02 0.04 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 16 1 -0.36 0.13 -0.43 -0.28 0.24 -0.46 0.14 -0.08 0.19 17 1 0.15 -0.04 0.24 0.28 -0.12 0.63 -0.04 0.01 -0.09 18 1 0.05 -0.06 0.03 -0.10 0.00 -0.11 -0.25 -0.08 -0.31 19 1 -0.02 0.04 0.12 0.03 -0.01 0.01 0.34 0.13 0.52 19 20 21 A A A Frequencies -- 815.9230 821.8789 825.7784 Red. masses -- 2.5944 1.6482 3.2706 Frc consts -- 1.0176 0.6560 1.3140 IR Inten -- 48.8427 63.5676 23.9696 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.08 0.06 0.00 -0.15 0.14 0.11 2 6 -0.01 0.02 0.03 -0.05 -0.04 -0.03 -0.05 -0.14 0.05 3 6 0.02 0.03 -0.03 0.06 0.00 0.04 0.05 -0.03 -0.06 4 6 0.02 -0.04 -0.03 -0.01 -0.01 0.04 -0.09 0.02 0.00 5 6 -0.02 -0.01 0.03 -0.02 -0.06 -0.05 0.04 -0.15 0.02 6 6 -0.02 -0.02 0.02 0.05 0.03 -0.08 0.21 0.07 -0.06 7 1 -0.08 0.00 -0.12 0.11 0.02 0.42 -0.31 0.08 -0.19 8 1 -0.08 0.03 -0.11 0.08 -0.05 0.15 -0.03 -0.15 -0.17 9 6 0.01 -0.02 0.01 0.04 0.02 -0.03 0.09 0.01 -0.04 10 6 0.04 0.01 0.09 -0.02 0.02 -0.01 -0.09 0.06 0.07 11 1 -0.03 -0.01 0.02 0.07 -0.05 0.24 -0.11 -0.12 -0.08 12 1 -0.09 0.02 -0.11 0.29 0.00 0.43 0.05 0.00 -0.42 13 16 -0.02 -0.08 -0.04 -0.01 -0.03 -0.01 0.00 0.02 0.01 14 8 0.06 0.22 -0.07 0.03 0.07 0.00 -0.01 -0.05 -0.01 15 8 -0.11 -0.06 0.03 -0.04 -0.02 0.01 0.03 0.01 -0.01 16 1 0.09 -0.11 0.13 -0.01 0.03 -0.09 0.26 0.15 0.01 17 1 0.30 -0.09 0.28 0.16 -0.02 0.11 -0.11 0.06 -0.09 18 1 0.48 0.17 0.55 -0.24 0.05 -0.21 0.06 0.19 0.25 19 1 -0.01 -0.05 -0.22 0.33 0.09 0.36 -0.30 -0.01 -0.31 22 23 24 A A A Frequencies -- 881.8210 896.5694 946.0711 Red. masses -- 3.4711 1.4809 1.5117 Frc consts -- 1.5903 0.7013 0.7972 IR Inten -- 3.7760 3.5306 7.1849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.03 -0.03 0.01 -0.06 0.04 -0.02 0.02 2 6 -0.08 0.18 0.04 -0.04 -0.02 -0.11 0.03 -0.09 -0.03 3 6 0.05 0.12 -0.05 0.03 0.00 0.07 -0.03 0.02 -0.02 4 6 -0.01 -0.13 -0.04 -0.03 0.00 -0.06 -0.01 -0.01 0.00 5 6 -0.13 -0.15 0.06 0.03 -0.02 0.08 0.03 0.05 -0.05 6 6 -0.05 -0.01 0.04 0.04 0.00 0.07 0.04 0.02 0.00 7 1 -0.19 -0.10 0.00 0.16 0.02 0.30 0.00 0.06 -0.19 8 1 -0.19 0.20 0.12 0.30 -0.04 0.56 0.08 -0.08 0.04 9 6 0.14 0.13 -0.05 0.00 0.02 0.00 -0.05 0.10 0.06 10 6 0.10 -0.16 -0.03 0.01 0.02 0.00 -0.06 -0.05 0.06 11 1 -0.25 -0.12 0.13 -0.22 -0.01 -0.40 0.12 0.04 0.15 12 1 -0.16 0.15 -0.05 -0.17 0.03 -0.36 0.00 -0.03 -0.13 13 16 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.03 -0.07 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 15 8 0.05 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.05 -0.08 -0.01 -0.17 -0.05 -0.10 -0.42 -0.39 0.03 17 1 0.48 0.05 -0.16 0.08 0.00 -0.06 0.39 -0.02 -0.17 18 1 0.02 0.06 -0.07 0.08 -0.06 0.06 -0.23 0.40 -0.02 19 1 0.41 -0.20 -0.15 -0.07 0.03 0.03 0.29 -0.10 -0.18 25 26 27 A A A Frequencies -- 958.0404 963.3273 984.9780 Red. masses -- 1.5229 1.5314 1.6731 Frc consts -- 0.8235 0.8373 0.9564 IR Inten -- 2.2453 2.7279 2.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.03 0.02 0.07 -0.06 0.01 -0.14 2 6 -0.05 0.08 -0.05 -0.02 -0.03 -0.06 0.05 -0.02 0.09 3 6 0.03 -0.01 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.02 4 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.01 0.00 0.02 5 6 0.00 0.06 -0.09 -0.09 -0.06 -0.08 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.07 0.01 0.01 0.05 0.05 0.00 0.11 7 1 -0.12 -0.10 -0.08 -0.12 0.08 -0.34 0.30 0.01 0.58 8 1 0.07 0.07 0.30 0.17 -0.04 0.23 -0.16 -0.01 -0.37 9 6 0.03 -0.08 -0.04 0.00 0.03 0.02 -0.02 0.01 0.00 10 6 -0.04 -0.05 0.04 0.05 0.06 -0.07 0.01 0.01 -0.01 11 1 0.25 0.04 0.33 0.16 -0.06 0.49 0.13 -0.01 0.28 12 1 -0.14 -0.10 -0.35 -0.13 0.11 -0.17 -0.21 0.03 -0.43 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 15 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.25 0.32 -0.09 -0.15 -0.09 -0.04 0.02 -0.08 0.09 17 1 -0.34 0.02 0.10 0.11 0.00 -0.06 0.09 -0.02 0.06 18 1 -0.19 0.28 -0.05 0.18 -0.42 -0.04 0.02 -0.06 -0.01 19 1 0.25 -0.08 -0.11 -0.31 0.12 0.20 -0.05 0.02 0.03 28 29 30 A A A Frequencies -- 1020.0670 1081.3421 1111.1483 Red. masses -- 1.3689 1.3332 1.7572 Frc consts -- 0.8392 0.9185 1.2783 IR Inten -- 114.4515 43.5807 3.9798 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.15 0.03 2 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.03 -0.01 0.05 0.00 0.00 0.01 0.01 -0.05 -0.01 4 6 0.00 0.00 0.00 -0.01 0.01 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.09 -0.13 0.04 7 1 -0.01 0.02 -0.06 0.00 0.01 0.00 0.05 0.27 -0.02 8 1 0.09 -0.02 0.11 0.00 0.00 -0.01 0.55 -0.04 -0.28 9 6 -0.08 0.01 -0.09 -0.01 0.01 -0.02 0.00 0.01 0.01 10 6 0.00 0.02 0.01 0.07 0.00 0.06 -0.01 -0.01 0.01 11 1 0.03 0.01 0.01 -0.03 -0.01 -0.02 0.51 -0.14 -0.26 12 1 0.01 -0.02 0.01 -0.02 0.04 0.01 -0.02 -0.33 0.01 13 16 -0.02 0.02 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 14 8 -0.03 -0.05 -0.01 0.03 0.03 0.03 0.00 0.00 0.00 15 8 0.05 0.02 -0.02 -0.08 -0.03 0.03 0.01 0.00 0.00 16 1 0.44 -0.22 0.52 0.07 -0.04 0.09 -0.06 -0.03 -0.02 17 1 0.33 -0.12 0.55 0.07 -0.01 0.07 0.05 0.00 -0.05 18 1 0.00 0.01 0.01 -0.48 -0.19 -0.54 -0.04 0.04 -0.01 19 1 0.01 0.03 0.04 -0.39 -0.10 -0.48 0.05 -0.02 -0.03 31 32 33 A A A Frequencies -- 1161.0239 1169.1957 1194.1037 Red. masses -- 7.0879 1.3495 1.0639 Frc consts -- 5.6293 1.0869 0.8938 IR Inten -- 282.2392 21.8047 2.8368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 0.01 0.04 0.00 -0.01 -0.06 0.00 0.02 0.01 -0.01 3 6 0.01 -0.04 -0.01 -0.02 0.08 0.02 -0.02 0.04 0.01 4 6 -0.03 -0.02 0.05 0.04 0.06 -0.03 -0.03 -0.03 0.01 5 6 0.01 0.03 -0.01 0.00 -0.07 0.00 0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.12 -0.17 0.05 0.33 0.49 -0.15 0.34 0.50 -0.15 8 1 0.16 0.00 -0.07 -0.29 0.00 0.14 -0.23 0.06 0.11 9 6 0.00 0.03 -0.02 -0.01 -0.04 -0.01 0.01 0.00 0.00 10 6 -0.05 -0.01 -0.08 0.00 -0.05 0.00 0.01 0.00 0.00 11 1 -0.07 0.04 0.04 0.31 -0.11 -0.16 -0.27 0.03 0.13 12 1 0.10 -0.32 -0.05 -0.15 0.50 0.08 0.18 -0.63 -0.10 13 16 0.23 0.16 -0.06 0.02 0.01 0.00 0.00 0.00 0.00 14 8 -0.08 -0.19 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 15 8 -0.38 -0.14 0.14 -0.03 -0.01 0.01 0.00 0.00 0.00 16 1 0.07 -0.11 0.14 0.05 0.03 0.02 0.03 0.04 0.00 17 1 0.11 -0.01 0.12 -0.17 0.00 0.09 -0.01 0.00 0.00 18 1 0.35 0.10 0.37 0.03 0.05 0.04 0.01 -0.05 -0.01 19 1 0.15 0.07 0.35 0.19 -0.06 -0.04 -0.03 0.00 0.00 34 35 36 A A A Frequencies -- 1273.4357 1303.3356 1316.5921 Red. masses -- 1.3070 1.1484 1.2194 Frc consts -- 1.2488 1.1494 1.2454 IR Inten -- 0.9222 27.7702 30.2513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 -0.01 0.02 0.01 2 6 -0.02 -0.03 0.01 -0.02 0.01 0.01 -0.02 0.04 0.01 3 6 -0.05 0.10 0.03 -0.05 -0.03 0.02 0.04 -0.05 -0.02 4 6 0.05 0.07 -0.03 -0.03 -0.05 0.02 0.06 -0.03 -0.03 5 6 0.01 -0.03 -0.01 0.03 0.03 -0.01 0.03 0.00 -0.02 6 6 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.06 0.00 7 1 0.07 0.08 -0.03 0.11 0.13 -0.05 0.07 0.14 -0.03 8 1 0.63 -0.15 -0.30 0.03 0.00 -0.02 -0.10 0.05 0.05 9 6 -0.01 -0.03 -0.01 -0.03 0.00 0.01 0.01 0.01 0.00 10 6 0.00 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 11 1 -0.55 0.07 0.27 0.16 0.00 -0.08 -0.23 0.04 0.12 12 1 -0.05 0.12 0.02 -0.02 0.13 0.01 -0.08 0.19 0.04 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.12 0.16 -0.01 0.31 0.52 -0.07 -0.10 -0.15 0.00 17 1 -0.02 -0.01 -0.02 0.57 -0.11 -0.38 -0.09 0.02 0.07 18 1 -0.01 0.06 0.01 -0.02 0.11 0.01 -0.16 0.60 0.00 19 1 0.10 -0.04 -0.02 -0.17 0.04 0.10 -0.51 0.12 0.34 37 38 39 A A A Frequencies -- 1364.2731 1376.8528 1456.6314 Red. masses -- 2.0333 2.1174 5.8275 Frc consts -- 2.2297 2.3650 7.2850 IR Inten -- 13.2584 30.5028 8.9018 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 0.03 0.15 -0.01 -0.06 0.18 0.03 2 6 0.08 -0.09 -0.04 0.06 -0.03 -0.03 0.23 -0.10 -0.11 3 6 -0.06 0.12 0.04 0.05 -0.05 -0.02 -0.14 0.23 0.07 4 6 0.04 0.07 -0.03 0.12 0.09 -0.05 -0.23 -0.21 0.11 5 6 -0.10 -0.07 0.05 0.00 -0.03 0.00 0.27 0.04 -0.13 6 6 -0.03 0.10 0.01 -0.04 -0.11 0.02 -0.09 -0.17 0.04 7 1 -0.24 -0.37 0.11 -0.18 -0.18 0.08 -0.31 -0.24 0.14 8 1 -0.08 -0.04 0.04 -0.46 0.08 0.22 -0.19 0.04 0.10 9 6 -0.04 -0.04 0.00 -0.11 -0.05 0.06 0.06 0.02 -0.04 10 6 0.07 -0.10 -0.03 -0.06 0.04 0.04 0.04 -0.01 -0.03 11 1 0.23 -0.10 -0.11 -0.43 0.04 0.21 -0.17 0.05 0.08 12 1 0.12 -0.43 -0.07 -0.05 -0.02 0.03 -0.22 0.41 0.11 13 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.15 0.02 0.06 0.28 -0.05 0.06 0.00 0.03 17 1 0.02 -0.03 -0.03 0.28 -0.12 -0.21 -0.14 0.07 0.09 18 1 -0.06 0.47 -0.01 -0.04 -0.13 -0.01 0.06 -0.10 0.02 19 1 -0.31 0.01 0.24 0.26 -0.01 -0.15 -0.15 -0.01 0.06 40 41 42 A A A Frequencies -- 1524.7884 1607.2442 1623.3437 Red. masses -- 7.0009 9.4832 9.9292 Frc consts -- 9.5902 14.4334 15.4164 IR Inten -- 114.2291 141.4929 56.4174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.03 0.04 0.07 -0.02 0.33 0.27 -0.15 2 6 0.09 0.06 -0.03 -0.13 -0.02 0.06 -0.26 -0.18 0.12 3 6 -0.15 -0.34 0.05 0.41 0.17 -0.17 -0.33 -0.04 0.14 4 6 -0.22 0.44 0.08 -0.37 0.13 0.15 0.00 -0.01 0.00 5 6 0.10 -0.05 -0.04 -0.10 0.16 0.05 -0.23 0.23 0.11 6 6 -0.03 0.01 0.01 0.17 -0.22 -0.09 0.19 -0.34 -0.10 7 1 -0.02 0.04 0.01 0.11 0.13 -0.04 0.15 -0.05 -0.08 8 1 -0.28 0.10 0.12 0.14 -0.07 -0.06 -0.11 -0.16 0.04 9 6 0.09 0.12 -0.08 -0.28 -0.14 0.13 0.25 0.09 -0.11 10 6 0.13 -0.22 -0.12 0.24 -0.19 -0.10 0.02 -0.02 -0.01 11 1 -0.33 0.04 0.14 -0.04 0.13 0.01 0.01 0.17 0.00 12 1 -0.05 0.08 0.02 0.09 0.10 -0.04 0.15 -0.10 -0.08 13 16 0.00 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 8 0.05 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 1 0.11 -0.16 0.14 -0.16 0.14 0.01 0.14 -0.08 -0.06 17 1 0.21 0.03 0.01 -0.02 -0.15 -0.05 -0.03 0.13 0.05 18 1 0.24 0.10 0.08 0.14 0.06 -0.09 0.02 -0.01 -0.01 19 1 0.14 -0.15 0.02 -0.12 -0.12 0.08 0.01 -0.01 0.01 43 44 45 A A A Frequencies -- 1719.7988 2702.6246 2716.4212 Red. masses -- 9.6468 1.0968 1.0945 Frc consts -- 16.8109 4.7199 4.7585 IR Inten -- 66.6638 36.5001 58.5023 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.17 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.40 -0.09 0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.11 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.21 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.29 0.25 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.27 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.05 -0.18 -0.03 0.00 0.00 0.00 0.01 0.06 0.00 9 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.03 0.07 0.04 10 6 0.01 -0.01 -0.01 0.05 0.06 -0.05 0.00 0.00 0.00 11 1 -0.11 -0.13 0.04 0.00 0.04 0.00 0.00 0.01 0.00 12 1 -0.06 -0.26 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.49 -0.34 -0.56 17 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.15 -0.54 -0.01 18 1 0.01 -0.01 0.02 -0.56 -0.12 0.56 0.01 0.00 -0.01 19 1 -0.01 -0.02 0.00 -0.01 -0.58 0.11 0.00 0.02 0.00 46 47 48 A A A Frequencies -- 2744.8680 2747.6159 2752.2360 Red. masses -- 1.0704 1.0694 1.0522 Frc consts -- 4.7516 4.7565 4.6958 IR Inten -- 48.9202 33.4512 160.8327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 -0.01 0.00 0.00 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 6 6 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 1 0.36 -0.30 -0.18 -0.50 0.42 0.24 0.08 -0.07 -0.04 8 1 0.05 0.32 -0.02 -0.06 -0.33 0.02 0.01 0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.05 0.02 11 1 0.09 0.70 -0.04 0.08 0.60 -0.03 -0.02 -0.12 0.01 12 1 -0.30 -0.11 0.14 -0.03 -0.01 0.01 0.11 0.04 -0.05 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.02 0.01 0.02 0.01 -0.01 -0.02 -0.03 0.02 0.03 17 1 0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.07 0.00 18 1 0.05 0.01 -0.05 0.08 0.02 -0.08 0.40 0.12 -0.40 19 1 0.00 -0.03 0.01 -0.01 -0.12 0.03 -0.05 -0.76 0.18 49 50 51 A A A Frequencies -- 2758.2223 2766.9191 2780.7745 Red. masses -- 1.0723 1.0777 1.0532 Frc consts -- 4.8066 4.8613 4.7982 IR Inten -- 116.1824 197.0011 143.7431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.06 0.00 0.01 0.02 0.00 0.00 -0.01 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 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 0.01 -0.06 -0.02 0.03 0.00 0.00 0.00 7 1 -0.25 0.21 0.12 0.25 -0.21 -0.12 -0.06 0.05 0.03 8 1 0.14 0.80 -0.05 -0.05 -0.30 0.02 0.02 0.13 -0.01 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.04 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.09 0.00 0.04 0.30 -0.02 -0.01 -0.05 0.00 12 1 0.37 0.14 -0.18 0.70 0.26 -0.33 -0.06 -0.02 0.03 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.05 0.04 0.06 0.05 -0.04 -0.06 0.32 -0.27 -0.37 17 1 -0.01 -0.06 0.00 0.02 0.11 0.01 0.17 0.79 0.04 18 1 -0.02 -0.01 0.02 -0.04 -0.01 0.04 0.04 0.01 -0.04 19 1 0.00 0.04 -0.01 0.00 0.07 -0.02 0.00 -0.08 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 876.922142619.511863056.95518 X 0.99983 -0.00159 -0.01851 Y 0.00169 0.99998 0.00549 Z 0.01850 -0.00552 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09877 0.03306 0.02833 Rotational constants (GHZ): 2.05804 0.68896 0.59037 1 imaginary frequencies ignored. Zero-point vibrational energy 346264.2 (Joules/Mol) 82.75912 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.07 157.94 177.17 243.21 304.35 (Kelvin) 359.14 439.01 449.13 518.84 609.34 642.72 661.09 718.20 808.19 1024.08 1040.20 1126.34 1173.93 1182.50 1188.11 1268.74 1289.96 1361.18 1378.40 1386.01 1417.16 1467.65 1555.81 1598.69 1670.45 1682.21 1718.05 1832.19 1875.21 1894.28 1962.88 1980.98 2095.77 2193.83 2312.46 2335.63 2474.40 3888.47 3908.32 3949.25 3953.20 3959.85 3968.46 3980.97 4000.91 Zero-point correction= 0.131885 (Hartree/Particle) Thermal correction to Energy= 0.141941 Thermal correction to Enthalpy= 0.142885 Thermal correction to Gibbs Free Energy= 0.096196 Sum of electronic and zero-point Energies= 0.127561 Sum of electronic and thermal Energies= 0.137617 Sum of electronic and thermal Enthalpies= 0.138561 Sum of electronic and thermal Free Energies= 0.091872 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.069 38.023 98.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.330 Vibrational 87.292 32.061 26.671 Vibration 1 0.599 1.966 4.033 Vibration 2 0.606 1.941 3.273 Vibration 3 0.610 1.930 3.051 Vibration 4 0.625 1.881 2.446 Vibration 5 0.643 1.823 2.030 Vibration 6 0.662 1.763 1.733 Vibration 7 0.696 1.664 1.389 Vibration 8 0.701 1.651 1.351 Vibration 9 0.735 1.553 1.119 Vibration 10 0.786 1.419 0.880 Vibration 11 0.806 1.368 0.806 Vibration 12 0.817 1.340 0.768 Vibration 13 0.855 1.252 0.660 Vibration 14 0.917 1.114 0.520 Q Log10(Q) Ln(Q) Total Bot 0.566363D-44 -44.246905 -101.882264 Total V=0 0.260542D+17 16.415878 37.798957 Vib (Bot) 0.697428D-58 -58.156501 -133.910292 Vib (Bot) 1 0.276980D+01 0.442448 1.018773 Vib (Bot) 2 0.186587D+01 0.270881 0.623728 Vib (Bot) 3 0.165837D+01 0.219683 0.505838 Vib (Bot) 4 0.119255D+01 0.076476 0.176092 Vib (Bot) 5 0.938358D+00 -0.027631 -0.063624 Vib (Bot) 6 0.782039D+00 -0.106772 -0.245851 Vib (Bot) 7 0.621460D+00 -0.206587 -0.475683 Vib (Bot) 8 0.604989D+00 -0.218252 -0.502544 Vib (Bot) 9 0.508073D+00 -0.294074 -0.677129 Vib (Bot) 10 0.413491D+00 -0.383534 -0.883120 Vib (Bot) 11 0.384907D+00 -0.414644 -0.954754 Vib (Bot) 12 0.370337D+00 -0.431403 -0.993343 Vib (Bot) 13 0.329490D+00 -0.482158 -1.110209 Vib (Bot) 14 0.276227D+00 -0.558734 -1.286533 Vib (V=0) 0.320836D+03 2.506283 5.770929 Vib (V=0) 1 0.331456D+01 0.520426 1.198326 Vib (V=0) 2 0.243170D+01 0.385910 0.888591 Vib (V=0) 3 0.223211D+01 0.348716 0.802948 Vib (V=0) 4 0.179312D+01 0.253610 0.583960 Vib (V=0) 5 0.156326D+01 0.194030 0.446771 Vib (V=0) 6 0.142822D+01 0.154794 0.356426 Vib (V=0) 7 0.129763D+01 0.113151 0.260539 Vib (V=0) 8 0.128486D+01 0.108857 0.250653 Vib (V=0) 9 0.121284D+01 0.083803 0.192963 Vib (V=0) 10 0.114883D+01 0.060254 0.138740 Vib (V=0) 11 0.113099D+01 0.053460 0.123097 Vib (V=0) 12 0.112221D+01 0.050075 0.115303 Vib (V=0) 13 0.109880D+01 0.040919 0.094220 Vib (V=0) 14 0.107123D+01 0.029882 0.068805 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.948597D+06 5.977082 13.762739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005276 0.000030586 0.000000172 2 6 -0.000016956 -0.000001914 -0.000001058 3 6 -0.000047537 -0.000006949 0.000004373 4 6 -0.000015486 0.000003911 -0.000002383 5 6 0.000003729 0.000000919 0.000001906 6 6 0.000002346 -0.000033302 -0.000001898 7 1 0.000001107 -0.000009881 -0.000003008 8 1 -0.000007118 -0.000003108 0.000000176 9 6 0.003816947 0.005309652 0.010769037 10 6 0.003720472 -0.002273500 0.008424645 11 1 -0.000006493 -0.000000606 0.000004055 12 1 -0.000000694 0.000009021 0.000003643 13 16 -0.003788982 -0.005309934 -0.010766958 14 8 -0.003686835 0.002289500 -0.008435328 15 8 0.000034140 0.000003262 0.000004790 16 1 -0.000000642 0.000005941 -0.000010200 17 1 -0.000007356 -0.000009770 0.000005056 18 1 0.000006598 -0.000007557 -0.000001528 19 1 -0.000001964 0.000003728 0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.010769037 RMS 0.002953423 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012183546 RMS 0.001649806 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 --- 0.00797 0.00928 0.01138 0.01612 0.01784 Eigenvalues --- 0.01891 0.02207 0.02333 0.02413 0.02794 Eigenvalues --- 0.02953 0.03093 0.03325 0.04451 0.04800 Eigenvalues --- 0.07652 0.08666 0.09037 0.10197 0.10756 Eigenvalues --- 0.10951 0.11151 0.11223 0.11758 0.12997 Eigenvalues --- 0.14896 0.15124 0.15803 0.16585 0.21904 Eigenvalues --- 0.24934 0.26268 0.26507 0.26703 0.27077 Eigenvalues --- 0.27774 0.27896 0.28080 0.32129 0.38361 Eigenvalues --- 0.41568 0.42121 0.43660 0.46020 0.51467 Eigenvalues --- 0.62708 0.64204 0.66809 0.711351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 68.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047964 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56673 0.00003 0.00000 0.00002 0.00002 2.56675 R2 2.72447 0.00003 0.00000 -0.00009 -0.00009 2.72437 R3 2.05995 0.00001 0.00000 0.00003 0.00003 2.05998 R4 2.75157 0.00000 0.00000 -0.00001 -0.00001 2.75156 R5 2.05751 0.00000 0.00000 0.00000 0.00000 2.05752 R6 2.73197 -0.00018 0.00000 0.00005 0.00005 2.73202 R7 2.61045 0.00013 0.00000 0.00014 0.00014 2.61059 R8 2.73863 -0.00002 0.00000 -0.00002 -0.00002 2.73860 R9 2.62943 -0.00018 0.00000 0.00005 0.00005 2.62948 R10 2.56856 0.00003 0.00000 0.00003 0.00003 2.56860 R11 2.06066 0.00000 0.00000 0.00001 0.00001 2.06066 R12 2.05439 0.00000 0.00000 0.00002 0.00002 2.05441 R13 4.53534 -0.01218 0.00000 0.00000 0.00000 4.53534 R14 2.04491 0.00001 0.00000 0.00000 0.00000 2.04491 R15 2.04130 0.00001 0.00000 0.00002 0.00002 2.04132 R16 3.62048 -0.00794 0.00000 0.00000 0.00000 3.62048 R17 2.05222 0.00005 0.00000 0.00003 0.00003 2.05226 R18 2.05206 0.00000 0.00000 0.00001 0.00001 2.05207 R19 2.78644 0.00003 0.00000 0.00002 0.00002 2.78645 R20 2.70117 0.00003 0.00000 0.00008 0.00008 2.70125 R21 4.14173 -0.00164 0.00000 0.00004 0.00004 4.14177 A1 2.10761 0.00001 0.00000 0.00001 0.00001 2.10761 A2 2.11793 -0.00001 0.00000 -0.00010 -0.00010 2.11783 A3 2.05764 0.00000 0.00000 0.00010 0.00010 2.05774 A4 2.11952 -0.00005 0.00000 0.00001 0.00001 2.11953 A5 2.11691 0.00002 0.00000 -0.00007 -0.00007 2.11684 A6 2.04655 0.00003 0.00000 0.00006 0.00006 2.04661 A7 2.05266 0.00002 0.00000 -0.00002 -0.00002 2.05264 A8 2.10251 0.00024 0.00000 0.00013 0.00013 2.10263 A9 2.12170 -0.00027 0.00000 -0.00011 -0.00011 2.12159 A10 2.07128 0.00010 0.00000 -0.00002 -0.00002 2.07126 A11 2.10081 -0.00056 0.00000 -0.00002 -0.00002 2.10079 A12 2.10132 0.00045 0.00000 0.00003 0.00003 2.10135 A13 2.12032 -0.00008 0.00000 0.00001 0.00001 2.12033 A14 2.04954 0.00005 0.00000 0.00006 0.00006 2.04960 A15 2.11325 0.00003 0.00000 -0.00007 -0.00007 2.11317 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.06408 0.00001 0.00000 0.00010 0.00010 2.06418 A18 2.12470 -0.00001 0.00000 -0.00010 -0.00010 2.12459 A19 2.14460 0.00000 0.00000 -0.00006 -0.00006 2.14454 A20 2.12203 -0.00001 0.00000 -0.00014 -0.00014 2.12189 A21 1.94905 0.00001 0.00000 0.00017 0.00017 1.94922 A22 2.14352 -0.00019 0.00000 -0.00009 -0.00009 2.14343 A23 2.11550 0.00023 0.00000 0.00001 0.00001 2.11551 A24 1.98686 -0.00003 0.00000 0.00010 0.00010 1.98697 A25 2.22421 -0.00003 0.00000 -0.00025 -0.00025 2.22396 A26 1.85385 -0.00085 0.00000 0.00031 0.00031 1.85416 A27 1.06357 -0.00317 0.00000 -0.00002 -0.00002 1.06355 D1 -0.02410 -0.00004 0.00000 -0.00011 -0.00011 -0.02421 D2 3.14009 -0.00008 0.00000 -0.00008 -0.00008 3.14001 D3 3.11941 0.00001 0.00000 -0.00012 -0.00012 3.11930 D4 0.00042 -0.00003 0.00000 -0.00009 -0.00009 0.00033 D5 0.00036 0.00003 0.00000 0.00030 0.00030 0.00067 D6 -3.13795 0.00005 0.00000 0.00036 0.00036 -3.13759 D7 3.14010 -0.00002 0.00000 0.00031 0.00031 3.14041 D8 0.00179 0.00000 0.00000 0.00036 0.00036 0.00215 D9 0.01925 -0.00003 0.00000 -0.00032 -0.00032 0.01893 D10 3.04208 -0.00016 0.00000 -0.00028 -0.00028 3.04181 D11 3.13911 0.00001 0.00000 -0.00035 -0.00035 3.13877 D12 -0.12123 -0.00013 0.00000 -0.00031 -0.00031 -0.12154 D13 0.00798 0.00010 0.00000 0.00055 0.00055 0.00854 D14 3.00044 0.00003 0.00000 0.00052 0.00052 3.00095 D15 -3.01347 0.00021 0.00000 0.00049 0.00049 -3.01298 D16 -0.02101 0.00013 0.00000 0.00046 0.00046 -0.02056 D17 2.71717 0.00005 0.00000 -0.00025 -0.00025 2.71691 D18 -0.00559 0.00006 0.00000 -0.00019 -0.00019 -0.00578 D19 -0.54796 -0.00007 0.00000 -0.00020 -0.00020 -0.54816 D20 3.01247 -0.00006 0.00000 -0.00013 -0.00013 3.01234 D21 -0.03155 -0.00012 0.00000 -0.00038 -0.00038 -0.03193 D22 3.12366 -0.00008 0.00000 -0.00044 -0.00044 3.12322 D23 -3.02395 0.00005 0.00000 -0.00034 -0.00034 -3.02430 D24 0.13125 0.00009 0.00000 -0.00040 -0.00040 0.13085 D25 0.54473 0.00040 0.00000 -0.00023 -0.00023 0.54450 D26 -2.90489 0.00045 0.00000 -0.00009 -0.00009 -2.90498 D27 -2.74858 0.00029 0.00000 -0.00027 -0.00027 -2.74885 D28 0.08498 0.00034 0.00000 -0.00013 -0.00013 0.08485 D29 0.02773 0.00005 0.00000 -0.00005 -0.00005 0.02768 D30 -3.11726 0.00004 0.00000 -0.00011 -0.00011 -3.11736 D31 -3.12797 0.00001 0.00000 0.00001 0.00001 -3.12795 D32 0.01023 0.00000 0.00000 -0.00004 -0.00004 0.01019 D33 -1.73683 0.00096 0.00000 -0.00002 -0.00002 -1.73685 D34 1.69219 0.00087 0.00000 -0.00014 -0.00014 1.69205 D35 1.23682 0.00002 0.00000 0.00084 0.00084 1.23765 D36 2.25162 -0.00060 0.00000 -0.00042 -0.00042 2.25120 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001988 0.001800 NO RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-4.473661D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|DP2615|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.100500888,-1.3570782139,-0.0831641025|C,- 1.8188609816,-1.7887903446,-0.209153993|C,-0.7130183341,-0.8528155013, -0.3547498048|C,-1.0234122463,0.5590459684,-0.3362828571|C,-2.40396009 28,0.9653775615,-0.1653589838|C,-3.4049753338,0.0519411131,-0.06002406 69|H,-3.9294167284,-2.0594733565,0.0052202182|H,-1.578948032,-2.850680 2506,-0.2262367881|C,0.5917987674,-1.3062625229,-0.3636064425|C,-0.002 1111319,1.5034133264,-0.3016857387|H,-2.6128994196,2.0352569585,-0.137 2320739|H,-4.4444049527,0.3523239698,0.045921059|S,1.3045590084,-0.292 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Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 13:05:32 2017.