Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5688. 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\tw2115\transition\day 3\excercise 3 endo\wrong diene\t o minimm\optimisisation of ts to minimum2.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 3.14884 -1.08443 -0.13765 C 1.87595 -1.64307 -0.25962 C 0.7562 -0.81835 -0.46385 C 0.93016 0.57795 -0.52354 C 2.21105 1.13116 -0.39722 C 3.31936 0.30279 -0.21256 H -0.6385 -2.46041 -0.28248 H 4.01268 -1.7302 0.0149 H 1.75246 -2.72298 -0.20391 C -0.58673 -1.41987 -0.65308 C -0.27561 1.46139 -0.67302 H 2.34315 2.21174 -0.44097 H 4.31403 0.73521 -0.1212 H -0.70245 1.42845 -1.69408 O 1.43541 -1.30561 2.26028 O 1.1491 1.03344 1.23087 S 0.41107 -0.33678 1.86187 H -0.81947 -1.49342 -1.7389 H -0.08315 2.51754 -0.39636 Add virtual bond connecting atoms O16 and C4 Dist= 3.45D+00. Add virtual bond connecting atoms O16 and C5 Dist= 3.68D+00. The following ModRedundant input section has been read: B 2 17 F B 5 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4056 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(2,17) 2.8902 Frozen ! ! R7 R(3,4) 1.4084 estimate D2E/DX2 ! ! R8 R(3,10) 1.4836 estimate D2E/DX2 ! ! R9 R(4,5) 1.401 estimate D2E/DX2 ! ! R10 R(4,11) 1.5022 estimate D2E/DX2 ! ! R11 R(4,16) 1.8257 estimate D2E/DX2 ! ! R12 R(5,6) 1.3959 estimate D2E/DX2 ! ! R13 R(5,12) 1.0895 estimate D2E/DX2 ! ! R14 R(5,16) 1.9463 Frozen ! ! R15 R(6,13) 1.0884 estimate D2E/DX2 ! ! R16 R(7,10) 1.1058 estimate D2E/DX2 ! ! R17 R(10,18) 1.1129 estimate D2E/DX2 ! ! R18 R(11,14) 1.1072 estimate D2E/DX2 ! ! R19 R(11,19) 1.1086 estimate D2E/DX2 ! ! R20 R(15,17) 1.4651 estimate D2E/DX2 ! ! R21 R(16,17) 1.6794 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2138 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8885 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2974 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.752 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9488 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3063 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1149 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5554 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0402 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2174 estimate D2E/DX2 ! ! A12 A(3,4,16) 102.7933 estimate D2E/DX2 ! ! A13 A(5,4,11) 120.7048 estimate D2E/DX2 ! ! A14 A(11,4,16) 92.588 estimate D2E/DX2 ! ! A15 A(4,5,6) 120.2325 estimate D2E/DX2 ! ! A16 A(4,5,12) 119.9261 estimate D2E/DX2 ! ! A17 A(6,5,12) 119.8413 estimate D2E/DX2 ! ! A18 A(6,5,16) 107.0229 estimate D2E/DX2 ! ! A19 A(12,5,16) 98.6006 estimate D2E/DX2 ! ! A20 A(1,6,5) 119.9001 estimate D2E/DX2 ! ! A21 A(1,6,13) 120.0394 estimate D2E/DX2 ! ! A22 A(5,6,13) 120.0596 estimate D2E/DX2 ! ! A23 A(3,10,7) 112.4049 estimate D2E/DX2 ! ! A24 A(3,10,18) 109.9091 estimate D2E/DX2 ! ! A25 A(7,10,18) 104.7744 estimate D2E/DX2 ! ! A26 A(4,11,14) 112.5632 estimate D2E/DX2 ! ! A27 A(4,11,19) 113.333 estimate D2E/DX2 ! ! A28 A(14,11,19) 108.9904 estimate D2E/DX2 ! ! A29 A(4,16,17) 96.0155 estimate D2E/DX2 ! ! A30 A(5,16,17) 126.5166 estimate D2E/DX2 ! ! A31 A(15,17,16) 109.5388 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2532 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7733 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6572 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1371 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6075 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7452 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4821 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.1652 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.963 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2856 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5179 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2335 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8207 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9666 estimate D2E/DX2 ! ! D15 D(2,3,4,16) -76.5939 estimate D2E/DX2 ! ! D16 D(10,3,4,5) -177.4199 estimate D2E/DX2 ! ! D17 D(10,3,4,11) 4.7928 estimate D2E/DX2 ! ! D18 D(10,3,4,16) 105.1655 estimate D2E/DX2 ! ! D19 D(2,3,10,7) 19.303 estimate D2E/DX2 ! ! D20 D(2,3,10,18) -96.9723 estimate D2E/DX2 ! ! D21 D(4,3,10,7) -162.4706 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 81.2542 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0306 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.8347 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.7845 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.0808 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -73.7651 estimate D2E/DX2 ! ! D28 D(3,4,11,19) 161.9716 estimate D2E/DX2 ! ! D29 D(5,4,11,14) 108.4627 estimate D2E/DX2 ! ! D30 D(5,4,11,19) -15.8006 estimate D2E/DX2 ! ! D31 D(16,4,11,14) -179.9808 estimate D2E/DX2 ! ! D32 D(16,4,11,19) 55.7559 estimate D2E/DX2 ! ! D33 D(3,4,16,17) -21.4996 estimate D2E/DX2 ! ! D34 D(11,4,16,17) 99.2526 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -0.7481 estimate D2E/DX2 ! ! D36 D(4,5,6,13) 179.6047 estimate D2E/DX2 ! ! D37 D(12,5,6,1) 179.1173 estimate D2E/DX2 ! ! D38 D(12,5,6,13) -0.5299 estimate D2E/DX2 ! ! D39 D(16,5,6,1) 68.2661 estimate D2E/DX2 ! ! D40 D(16,5,6,13) -111.3811 estimate D2E/DX2 ! ! D41 D(6,5,16,17) -62.136 estimate D2E/DX2 ! ! D42 D(12,5,16,17) 172.9306 estimate D2E/DX2 ! ! D43 D(4,16,17,15) 98.9076 estimate D2E/DX2 ! ! D44 D(5,16,17,15) 65.0232 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 106 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.148837 -1.084434 -0.137649 2 6 0 1.875948 -1.643069 -0.259622 3 6 0 0.756204 -0.818348 -0.463854 4 6 0 0.930158 0.577952 -0.523536 5 6 0 2.211046 1.131160 -0.397223 6 6 0 3.319359 0.302789 -0.212563 7 1 0 -0.638495 -2.460409 -0.282482 8 1 0 4.012677 -1.730201 0.014898 9 1 0 1.752457 -2.722984 -0.203912 10 6 0 -0.586733 -1.419873 -0.653081 11 6 0 -0.275614 1.461388 -0.673015 12 1 0 2.343148 2.211744 -0.440973 13 1 0 4.314029 0.735213 -0.121198 14 1 0 -0.702446 1.428446 -1.694080 15 8 0 1.435412 -1.305607 2.260276 16 8 0 1.149098 1.033440 1.230870 17 16 0 0.411072 -0.336778 1.861866 18 1 0 -0.819471 -1.493419 -1.738895 19 1 0 -0.083150 2.517539 -0.396364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395420 0.000000 3 C 2.429383 1.405597 0.000000 4 C 2.799102 2.428395 1.408359 0.000000 5 C 2.419853 2.797780 2.433431 1.400953 0.000000 6 C 1.399671 2.423224 2.808889 2.425016 1.395943 7 H 4.032142 2.644048 2.162047 3.427888 4.586111 8 H 1.089268 2.156053 3.415450 3.888368 3.406333 9 H 2.153860 1.088380 2.165116 3.416799 3.886142 10 C 3.785852 2.503882 1.483617 2.511781 3.794839 11 C 4.300545 3.799706 2.511094 1.502228 2.523606 12 H 3.406748 3.887254 3.420581 2.161628 1.089508 13 H 2.160800 3.408757 3.897317 3.411333 2.157661 14 H 4.854835 4.259107 2.947745 2.181492 3.202913 15 O 2.955467 2.580279 2.849497 3.398924 3.688054 16 O 3.218259 3.148584 2.540783 1.825745 1.946271 17 S 3.471657 2.890150 2.400000 2.606976 3.240097 18 H 4.298689 3.078299 2.136399 2.971343 4.227592 19 H 4.846327 4.600807 3.440525 2.192023 2.680556 6 7 8 9 10 6 C 0.000000 7 H 4.827500 0.000000 8 H 2.159971 4.717525 0.000000 9 H 3.407427 2.406610 2.478324 0.000000 10 C 4.291757 1.105775 4.658012 2.715080 0.000000 11 C 3.805023 3.957864 5.389704 4.673553 2.898078 12 H 2.156216 5.544757 4.305122 4.975606 4.670956 13 H 1.088442 5.896228 2.487489 4.304372 5.380034 14 H 4.431356 4.137619 5.927060 5.047922 3.034796 15 O 3.500161 3.478546 3.444459 2.860367 3.548208 16 O 2.706914 4.206270 4.161296 4.066124 3.546989 17 S 3.629109 3.195251 4.280710 3.429392 2.914390 18 H 4.762979 1.757544 5.146019 3.237718 1.112910 19 H 4.063984 5.010124 5.915085 5.556039 3.977777 11 12 13 14 15 11 C 0.000000 12 H 2.734007 0.000000 13 H 4.679386 2.483299 0.000000 14 H 1.107179 3.385185 5.302787 0.000000 15 O 4.380419 4.526863 4.257088 5.261408 0.000000 16 O 2.416138 2.368378 3.454535 3.484190 2.571535 17 S 3.182854 3.940932 4.507192 4.123189 1.465139 18 H 3.187909 5.041329 5.825510 2.924551 4.594904 19 H 1.108618 2.445899 4.752640 1.803807 4.896959 16 17 18 19 16 O 0.000000 17 S 1.679385 0.000000 18 H 4.368042 3.977127 0.000000 19 H 2.523663 3.673007 4.293290 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 -1.975757 -0.728716 0.627788 2 6 0 -0.756995 -0.809741 1.302512 3 6 0 0.235585 0.163181 1.092967 4 6 0 -0.005303 1.208265 0.180142 5 6 0 -1.230421 1.280862 -0.495492 6 6 0 -2.216938 0.319933 -0.267335 7 1 0 1.695686 -0.894199 2.286490 8 1 0 -2.742410 -1.483230 0.799417 9 1 0 -0.578850 -1.626316 1.999677 10 6 0 1.506105 0.106965 1.856994 11 6 0 1.082124 2.207856 -0.093738 12 1 0 -1.413775 2.088611 -1.203270 13 1 0 -3.170173 0.382680 -0.788979 14 1 0 1.228469 2.916668 0.744124 15 8 0 0.312043 -2.063896 -0.682959 16 8 0 0.222951 0.392871 -1.437380 17 16 0 1.155965 -0.879801 -0.862816 18 1 0 1.450026 0.786984 2.736197 19 1 0 0.925237 2.782187 -1.028919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2632864 1.2075548 1.0506041 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 354.4626522553 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) = 0.229740366028 A.U. after 28 cycles NFock= 27 Conv=0.48D-08 -V/T= 1.0067 ********************************************************************** 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 -- -1.17202 -1.11430 -1.01210 -0.98602 -0.96813 Alpha occ. eigenvalues -- -0.86437 -0.82830 -0.79566 -0.75962 -0.71214 Alpha occ. eigenvalues -- -0.62098 -0.60541 -0.57824 -0.56575 -0.55707 Alpha occ. eigenvalues -- -0.52366 -0.51632 -0.50046 -0.49655 -0.48423 Alpha occ. eigenvalues -- -0.46694 -0.44749 -0.43995 -0.42348 -0.41129 Alpha occ. eigenvalues -- -0.38797 -0.35921 -0.30241 -0.27911 Alpha virt. eigenvalues -- -0.07417 -0.06274 0.00619 0.01143 0.02910 Alpha virt. eigenvalues -- 0.03877 0.09168 0.14472 0.14751 0.16295 Alpha virt. eigenvalues -- 0.16668 0.17603 0.17782 0.17999 0.18013 Alpha virt. eigenvalues -- 0.18202 0.18627 0.18770 0.20371 0.21586 Alpha virt. eigenvalues -- 0.21641 0.22295 0.22396 0.22682 0.23027 Alpha virt. eigenvalues -- 0.23380 0.23866 0.24317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.970772 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.304552 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.000508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896610 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.971278 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.303378 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873193 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861687 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832680 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.420667 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.362253 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849519 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837537 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848935 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558217 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.641243 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.776584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825230 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.865158 Mulliken charges: 1 1 C 0.029228 2 C -0.304552 3 C -0.000508 4 C 0.103390 5 C 0.028722 6 C -0.303378 7 H 0.126807 8 H 0.138313 9 H 0.167320 10 C -0.420667 11 C -0.362253 12 H 0.150481 13 H 0.162463 14 H 0.151065 15 O -0.558217 16 O -0.641243 17 S 1.223416 18 H 0.174770 19 H 0.134842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.167541 2 C -0.137231 3 C -0.000508 4 C 0.103390 5 C 0.179202 6 C -0.140915 10 C -0.119090 11 C -0.076346 15 O -0.558217 16 O -0.641243 17 S 1.223416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3756 Y= -0.2749 Z= 0.3183 Tot= 0.5639 N-N= 3.544626522553D+02 E-N=-6.378467081683D+02 KE=-3.426076724468D+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 -0.022776569 -0.033244113 -0.001470930 2 6 0.044538227 -0.012306928 0.014157115 3 6 -0.105548727 -0.062812356 -0.030612774 4 6 -0.122854616 0.077946183 -0.036929673 5 6 0.082798727 0.010822178 0.004066423 6 6 -0.004886949 0.037616471 -0.009522219 7 1 -0.008826040 0.013682264 0.003987198 8 1 0.000630803 -0.000549295 -0.001068366 9 1 -0.000059643 0.000284214 -0.000168331 10 6 0.107895533 -0.023447697 -0.023526950 11 6 0.097711480 -0.007236248 -0.050041916 12 1 0.000569469 0.002279870 -0.000795460 13 1 -0.000662511 -0.000362259 -0.000324713 14 1 -0.019582782 -0.013035778 0.027773896 15 8 -0.030029976 0.015585905 0.006489883 16 8 -0.058564709 -0.071498554 0.083607653 17 16 0.075267105 0.056051131 -0.012854081 18 1 -0.025434698 0.025453639 0.022560456 19 1 -0.010184124 -0.015228628 0.004672788 ------------------------------------------------------------------- Cartesian Forces: Max 0.122854616 RMS 0.042991624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083672124 RMS 0.020405738 Search for a local minimum. Step number 1 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00736 0.00983 0.01310 0.01569 0.01804 Eigenvalues --- 0.02074 0.02112 0.02117 0.02131 0.02637 Eigenvalues --- 0.03436 0.03555 0.03741 0.04104 0.05512 Eigenvalues --- 0.10683 0.12919 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18359 Eigenvalues --- 0.19617 0.21435 0.22000 0.23147 0.24986 Eigenvalues --- 0.25000 0.32145 0.32294 0.32747 0.32901 Eigenvalues --- 0.33051 0.34159 0.34870 0.34897 0.34993 Eigenvalues --- 0.35001 0.36045 0.38444 0.40634 0.43346 Eigenvalues --- 0.44832 0.45151 0.46179 0.894851000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.12929686D-01 EMin= 7.36473995D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.05767446 RMS(Int)= 0.00362252 Iteration 2 RMS(Cart)= 0.00339423 RMS(Int)= 0.00153570 Iteration 3 RMS(Cart)= 0.00001164 RMS(Int)= 0.00153567 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00153567 Iteration 1 RMS(Cart)= 0.00010228 RMS(Int)= 0.00005351 Iteration 2 RMS(Cart)= 0.00003004 RMS(Int)= 0.00005880 Iteration 3 RMS(Cart)= 0.00000882 RMS(Int)= 0.00006210 Iteration 4 RMS(Cart)= 0.00000259 RMS(Int)= 0.00006319 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00006352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63696 -0.01128 0.00000 -0.01518 -0.01513 2.62183 R2 2.64499 0.03242 0.00000 0.03447 0.03440 2.67940 R3 2.05842 0.00068 0.00000 0.00095 0.00095 2.05936 R4 2.65619 0.02399 0.00000 0.02809 0.02808 2.68427 R5 2.05674 -0.00028 0.00000 -0.00040 -0.00040 2.05634 R6 5.46159 0.02275 0.00000 0.00000 0.00000 5.46159 R7 2.66141 0.05214 0.00000 0.06347 0.06345 2.72486 R8 2.80363 -0.07340 0.00000 -0.10439 -0.10439 2.69924 R9 2.64742 0.04973 0.00000 0.06338 0.06389 2.71130 R10 2.83880 -0.07366 0.00000 -0.10962 -0.10962 2.72918 R11 3.45016 0.03844 0.00000 0.08997 0.09074 3.54090 R12 2.63795 -0.01803 0.00000 -0.01999 -0.02011 2.61784 R13 2.05887 0.00236 0.00000 0.00331 0.00331 2.06218 R14 3.67792 0.02904 0.00000 0.00000 0.00000 3.67792 R15 2.05686 -0.00078 0.00000 -0.00108 -0.00108 2.05577 R16 2.08961 -0.01113 0.00000 -0.01622 -0.01622 2.07339 R17 2.10309 -0.01837 0.00000 -0.02725 -0.02725 2.07584 R18 2.09226 -0.01768 0.00000 -0.02586 -0.02586 2.06641 R19 2.09498 -0.01511 0.00000 -0.02218 -0.02218 2.07280 R20 2.76871 -0.02954 0.00000 -0.01895 -0.01895 2.74977 R21 3.17358 -0.08367 0.00000 -0.10847 -0.10850 3.06508 A1 2.09813 0.01134 0.00000 0.01556 0.01547 2.11360 A2 2.09245 -0.00576 0.00000 -0.00799 -0.00795 2.08450 A3 2.09261 -0.00558 0.00000 -0.00757 -0.00752 2.08509 A4 2.09959 0.00730 0.00000 0.01127 0.01135 2.11094 A5 2.09007 -0.00353 0.00000 -0.00538 -0.00545 2.08462 A6 2.09350 -0.00378 0.00000 -0.00597 -0.00604 2.08746 A7 2.08229 -0.01379 0.00000 -0.01892 -0.01895 2.06333 A8 2.09640 0.00385 0.00000 0.00421 0.00407 2.10047 A9 2.10409 0.01009 0.00000 0.01544 0.01529 2.11938 A10 2.09510 -0.00752 0.00000 -0.01048 -0.01049 2.08460 A11 2.08074 0.00381 0.00000 0.00763 0.00756 2.08830 A12 1.79408 -0.00592 0.00000 -0.00342 -0.00409 1.79000 A13 2.10670 0.00375 0.00000 0.00287 0.00295 2.10965 A14 1.61597 0.01502 0.00000 0.04067 0.04016 1.65613 A15 2.09845 0.00439 0.00000 0.00721 0.00720 2.10565 A16 2.09311 -0.00787 0.00000 -0.01472 -0.01494 2.07816 A17 2.09162 0.00349 0.00000 0.00756 0.00752 2.09914 A18 1.86790 -0.00452 0.00000 -0.01205 -0.01232 1.85558 A19 1.72091 0.00426 0.00000 0.00238 0.00298 1.72389 A20 2.09265 -0.00177 0.00000 -0.00498 -0.00526 2.08739 A21 2.09508 0.00083 0.00000 0.00238 0.00251 2.09760 A22 2.09544 0.00093 0.00000 0.00257 0.00271 2.09814 A23 1.96184 0.01628 0.00000 0.05418 0.04868 2.01051 A24 1.91828 0.03841 0.00000 0.10741 0.10195 2.02022 A25 1.82866 0.00474 0.00000 0.04314 0.03459 1.86325 A26 1.96460 0.02618 0.00000 0.07572 0.07238 2.03698 A27 1.97803 0.00966 0.00000 0.03643 0.03305 2.01108 A28 1.90224 -0.00195 0.00000 0.01834 0.01349 1.91573 A29 1.67579 0.01052 0.00000 0.03482 0.03531 1.71110 A30 2.20813 0.00795 0.00000 0.00997 0.00883 2.21696 A31 1.91181 0.03760 0.00000 0.06697 0.06697 1.97878 D1 0.00442 0.00343 0.00000 0.01670 0.01685 0.02126 D2 3.13764 0.00187 0.00000 0.00575 0.00577 -3.13978 D3 -3.13561 0.00221 0.00000 0.01474 0.01486 -3.12074 D4 -0.00239 0.00065 0.00000 0.00379 0.00379 0.00139 D5 0.01060 -0.00025 0.00000 0.00486 0.00496 0.01556 D6 -3.13715 -0.00140 0.00000 -0.00025 -0.00028 -3.13743 D7 -3.13255 0.00096 0.00000 0.00681 0.00694 -3.12562 D8 0.00288 -0.00018 0.00000 0.00170 0.00170 0.00458 D9 -0.01681 -0.00311 0.00000 -0.01933 -0.01932 -0.03613 D10 3.09422 0.00273 0.00000 0.00815 0.00790 3.10212 D11 3.13318 -0.00155 0.00000 -0.00836 -0.00823 3.12495 D12 -0.03898 0.00429 0.00000 0.01912 0.01899 -0.01999 D13 0.01432 -0.00006 0.00000 0.00093 0.00125 0.01557 D14 -3.08865 -0.00144 0.00000 0.00052 0.00057 -3.08808 D15 -1.33682 0.01414 0.00000 0.04951 0.04883 -1.28799 D16 -3.09656 -0.00582 0.00000 -0.02647 -0.02608 -3.12264 D17 0.08365 -0.00720 0.00000 -0.02688 -0.02675 0.05690 D18 1.83548 0.00838 0.00000 0.02211 0.02150 1.85699 D19 0.33690 0.00559 0.00000 0.00171 0.00453 0.34143 D20 -1.69249 -0.03471 0.00000 -0.15331 -0.15641 -1.84890 D21 -2.83565 0.01109 0.00000 0.02893 0.03203 -2.80361 D22 1.41815 -0.02921 0.00000 -0.12609 -0.12891 1.28924 D23 0.00053 0.00296 0.00000 0.02019 0.01983 0.02037 D24 -3.13871 -0.00050 0.00000 -0.00562 -0.00548 3.13900 D25 3.10292 0.00435 0.00000 0.02071 0.02062 3.12354 D26 -0.03632 0.00089 0.00000 -0.00510 -0.00470 -0.04101 D27 -1.28744 0.02049 0.00000 0.09743 0.09846 -1.18899 D28 2.82694 -0.00565 0.00000 -0.01729 -0.01837 2.80857 D29 1.89303 0.01936 0.00000 0.09732 0.09807 1.99110 D30 -0.27577 -0.00678 0.00000 -0.01740 -0.01875 -0.29453 D31 -3.14126 0.01764 0.00000 0.07559 0.07697 -3.06429 D32 0.97312 -0.00850 0.00000 -0.03914 -0.03985 0.93327 D33 -0.37524 0.00231 0.00000 0.03217 0.03214 -0.34310 D34 1.73228 0.00954 0.00000 0.05132 0.05135 1.78364 D35 -0.01306 -0.00278 0.00000 -0.02310 -0.02297 -0.03602 D36 3.13469 -0.00163 0.00000 -0.01799 -0.01773 3.11697 D37 3.12619 0.00066 0.00000 0.00266 0.00262 3.12881 D38 -0.00925 0.00181 0.00000 0.00777 0.00786 -0.00139 D39 1.19147 -0.00337 0.00000 0.00429 0.00379 1.19526 D40 -1.94397 -0.00223 0.00000 0.00941 0.00903 -1.93494 D41 -1.08448 0.01502 0.00000 0.06242 0.06247 -1.02201 D42 3.01821 0.01088 0.00000 0.05762 0.05755 3.07576 D43 1.72626 0.02338 0.00000 0.09924 0.09888 1.82514 D44 1.13487 0.00637 0.00000 0.05031 0.05066 1.18553 Item Value Threshold Converged? Maximum Force 0.083808 0.000450 NO RMS Force 0.020179 0.000300 NO Maximum Displacement 0.280059 0.001800 NO RMS Displacement 0.056365 0.001200 NO Predicted change in Energy=-6.009964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.130793 -1.090754 -0.134294 2 6 0 1.871405 -1.654695 -0.278628 3 6 0 0.730083 -0.842655 -0.514573 4 6 0 0.907566 0.587745 -0.555031 5 6 0 2.219432 1.140864 -0.377266 6 6 0 3.315263 0.313885 -0.192025 7 1 0 -0.649912 -2.468548 -0.340097 8 1 0 3.992343 -1.738420 0.026501 9 1 0 1.760597 -2.736026 -0.228040 10 6 0 -0.552787 -1.439855 -0.709135 11 6 0 -0.241484 1.445700 -0.726383 12 1 0 2.347237 2.224073 -0.411439 13 1 0 4.310045 0.739913 -0.080822 14 1 0 -0.743542 1.406801 -1.697032 15 8 0 1.505932 -1.253767 2.408477 16 8 0 1.160363 1.018195 1.251013 17 16 0 0.512875 -0.321635 1.896302 18 1 0 -0.929072 -1.436772 -1.741161 19 1 0 -0.093608 2.490495 -0.426909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387415 0.000000 3 C 2.443271 1.420456 0.000000 4 C 2.817289 2.456404 1.441936 0.000000 5 C 2.422753 2.818866 2.484222 1.434759 0.000000 6 C 1.417875 2.442853 2.850400 2.450261 1.385300 7 H 4.029193 2.650127 2.139709 3.436984 4.611114 8 H 1.089769 2.144410 3.426004 3.907055 3.405367 9 H 2.143162 1.088170 2.174607 3.447033 3.906798 10 C 3.744472 2.471477 1.428375 2.503505 3.802031 11 C 4.261035 3.778523 2.495070 1.444217 2.504179 12 H 3.417433 3.910102 3.468522 2.184226 1.091258 13 H 2.178264 3.423484 3.938120 3.438735 2.149257 14 H 4.867278 4.268791 2.937657 2.168219 3.254492 15 O 3.021991 2.741322 3.052077 3.539999 3.742152 16 O 3.201458 3.160653 2.601000 1.873764 1.946270 17 S 3.401229 2.890151 2.476078 2.644199 3.196928 18 H 4.379983 3.166886 2.147158 2.979733 4.291561 19 H 4.827808 4.589756 3.434536 2.153885 2.678455 6 7 8 9 10 6 C 0.000000 7 H 4.846284 0.000000 8 H 2.172129 4.713599 0.000000 9 H 3.423483 2.427891 2.457783 0.000000 10 C 4.278413 1.097192 4.613947 2.695043 0.000000 11 C 3.770543 3.954411 5.350771 4.662993 2.902350 12 H 2.152682 5.568544 4.312716 4.998036 4.682214 13 H 1.087868 5.912919 2.500917 4.313178 5.365939 14 H 4.464685 4.107112 5.940672 5.058820 3.019235 15 O 3.534660 3.698379 3.477203 3.035319 3.740649 16 O 2.687379 4.238644 4.137448 4.079467 3.580373 17 S 3.552235 3.311010 4.196443 3.449481 3.028919 18 H 4.845514 1.762235 5.237934 3.348420 1.098489 19 H 4.051322 4.990903 5.897822 5.549247 3.967133 11 12 13 14 15 11 C 0.000000 12 H 2.721494 0.000000 13 H 4.650946 2.482873 0.000000 14 H 1.093496 3.445808 5.347487 0.000000 15 O 4.490872 4.555776 4.246696 5.384604 0.000000 16 O 2.461306 2.372037 3.430995 3.530840 2.573122 17 S 3.251309 3.895020 4.410715 4.180685 1.455113 18 H 3.132283 5.089612 5.911263 2.849961 4.814793 19 H 1.096881 2.455391 4.751471 1.791652 4.961597 16 17 18 19 16 O 0.000000 17 S 1.621969 0.000000 18 H 4.398376 4.068646 0.000000 19 H 2.560377 3.697730 4.224770 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 -1.141272 1.639789 0.835707 2 6 0 -0.739455 0.478675 1.480126 3 6 0 0.456483 -0.189091 1.103940 4 6 0 1.219243 0.346425 0.003667 5 6 0 0.763255 1.534972 -0.658121 6 6 0 -0.385826 2.182407 -0.234451 7 1 0 0.100996 -1.866575 2.383796 8 1 0 -2.052968 2.142710 1.157385 9 1 0 -1.340694 0.085011 2.297227 10 6 0 0.883173 -1.356528 1.807703 11 6 0 2.404130 -0.344971 -0.447752 12 1 0 1.346472 1.936412 -1.488511 13 1 0 -0.712639 3.095852 -0.726659 14 1 0 3.257928 -0.354465 0.235383 15 8 0 -2.048736 -0.927342 -0.475313 16 8 0 0.180961 -0.129525 -1.481740 17 16 0 -0.680835 -1.314351 -0.785838 18 1 0 1.737218 -1.220031 2.484942 19 1 0 2.740837 -0.084429 -1.458640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2341386 1.1852982 1.0482925 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 353.0762301227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.801113 0.049072 -0.065463 0.592895 Ang= 73.53 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) = 0.163438415340 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0048 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 -0.020167468 -0.023442038 -0.002947774 2 6 0.040180041 -0.005068248 0.018297401 3 6 -0.075765129 -0.032311366 -0.024409142 4 6 -0.086822765 0.050131731 -0.041879939 5 6 0.053314611 0.000810944 0.002667878 6 6 -0.007472823 0.023837071 -0.007276038 7 1 -0.005960284 0.008208737 0.003095722 8 1 0.001098710 0.000520719 -0.001047052 9 1 -0.000866654 0.000111786 -0.000598622 10 6 0.080014309 -0.023291114 -0.025599713 11 6 0.078846052 -0.002262131 -0.041764471 12 1 -0.000496051 0.000466167 -0.000559245 13 1 -0.000420987 -0.001630271 -0.000456998 14 1 -0.019076443 -0.013551908 0.023001805 15 8 -0.023929452 0.012041302 0.002591534 16 8 -0.048716267 -0.065401106 0.087001194 17 16 0.064978202 0.055748221 -0.014237974 18 1 -0.021306067 0.023551916 0.020481061 19 1 -0.007431536 -0.008470415 0.003640373 ------------------------------------------------------------------- Cartesian Forces: Max 0.087001194 RMS 0.034146392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078847888 RMS 0.016127891 Search for a local minimum. Step number 2 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.63D-02 DEPred=-6.01D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 5.0454D-01 1.2954D+00 Trust test= 1.10D+00 RLast= 4.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.590 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09911090 RMS(Int)= 0.01627981 Iteration 2 RMS(Cart)= 0.01595354 RMS(Int)= 0.00856133 Iteration 3 RMS(Cart)= 0.00055021 RMS(Int)= 0.00854496 Iteration 4 RMS(Cart)= 0.00001687 RMS(Int)= 0.00854495 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00854495 Iteration 1 RMS(Cart)= 0.00061977 RMS(Int)= 0.00029754 Iteration 2 RMS(Cart)= 0.00017567 RMS(Int)= 0.00032634 Iteration 3 RMS(Cart)= 0.00004977 RMS(Int)= 0.00034369 Iteration 4 RMS(Cart)= 0.00001410 RMS(Int)= 0.00034920 Iteration 5 RMS(Cart)= 0.00000399 RMS(Int)= 0.00035081 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00035126 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00035139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62183 -0.01583 -0.03025 0.00000 -0.03012 2.59171 R2 2.67940 0.01671 0.06880 0.00000 0.06827 2.74767 R3 2.05936 0.00040 0.00189 0.00000 0.00189 2.06126 R4 2.68427 0.02041 0.05616 0.00000 0.05609 2.74036 R5 2.05634 -0.00005 -0.00079 0.00000 -0.00079 2.05555 R6 5.46159 0.01726 0.00000 0.00000 0.00000 5.46159 R7 2.72486 0.02806 0.12690 0.00000 0.12676 2.85162 R8 2.69924 -0.05064 -0.20878 0.00000 -0.20878 2.49046 R9 2.71130 0.02675 0.12777 0.00000 0.13041 2.84172 R10 2.72918 -0.05427 -0.21925 0.00000 -0.21925 2.50993 R11 3.54090 0.04222 0.18148 0.00000 0.18542 3.72632 R12 2.61784 -0.01490 -0.04022 0.00000 -0.04094 2.57689 R13 2.06218 0.00042 0.00662 0.00000 0.00662 2.06879 R14 3.67792 0.02473 0.00000 0.00000 0.00000 3.67792 R15 2.05577 -0.00107 -0.00217 0.00000 -0.00217 2.05360 R16 2.07339 -0.00613 -0.03244 0.00000 -0.03244 2.04096 R17 2.07584 -0.01188 -0.05450 0.00000 -0.05450 2.02134 R18 2.06641 -0.01118 -0.05171 0.00000 -0.05171 2.01470 R19 2.07280 -0.00808 -0.04436 0.00000 -0.04436 2.02845 R20 2.74977 -0.02313 -0.03789 0.00000 -0.03789 2.71187 R21 3.06508 -0.07885 -0.21700 0.00000 -0.21710 2.84797 A1 2.11360 0.00557 0.03094 0.00000 0.03035 2.14394 A2 2.08450 -0.00172 -0.01590 0.00000 -0.01560 2.06890 A3 2.08509 -0.00385 -0.01504 0.00000 -0.01475 2.07034 A4 2.11094 0.00569 0.02270 0.00000 0.02314 2.13407 A5 2.08462 -0.00187 -0.01089 0.00000 -0.01128 2.07334 A6 2.08746 -0.00387 -0.01208 0.00000 -0.01246 2.07501 A7 2.06333 -0.00956 -0.03791 0.00000 -0.03804 2.02529 A8 2.10047 0.00298 0.00813 0.00000 0.00728 2.10775 A9 2.11938 0.00659 0.03058 0.00000 0.02963 2.14901 A10 2.08460 -0.00620 -0.02099 0.00000 -0.02099 2.06361 A11 2.08830 0.00251 0.01512 0.00000 0.01473 2.10303 A12 1.79000 -0.00577 -0.00817 0.00000 -0.01199 1.77801 A13 2.10965 0.00373 0.00591 0.00000 0.00635 2.11600 A14 1.65613 0.01277 0.08032 0.00000 0.07739 1.73351 A15 2.10565 0.00435 0.01439 0.00000 0.01430 2.11995 A16 2.07816 -0.00727 -0.02989 0.00000 -0.03091 2.04726 A17 2.09914 0.00284 0.01504 0.00000 0.01463 2.11378 A18 1.85558 -0.00593 -0.02464 0.00000 -0.02633 1.82926 A19 1.72389 0.00201 0.00596 0.00000 0.00965 1.73353 A20 2.08739 -0.00004 -0.01052 0.00000 -0.01213 2.07526 A21 2.09760 -0.00131 0.00503 0.00000 0.00578 2.10338 A22 2.09814 0.00135 0.00541 0.00000 0.00618 2.10432 A23 2.01051 0.01032 0.09736 0.00000 0.05859 2.06910 A24 2.02022 0.02777 0.20390 0.00000 0.16612 2.18634 A25 1.86325 0.00141 0.06919 0.00000 0.02465 1.88790 A26 2.03698 0.01977 0.14476 0.00000 0.12420 2.16118 A27 2.01108 0.00686 0.06610 0.00000 0.04504 2.05613 A28 1.91573 -0.00294 0.02697 0.00000 0.00250 1.91823 A29 1.71110 0.01094 0.07062 0.00000 0.07349 1.78458 A30 2.21696 0.00360 0.01766 0.00000 0.01152 2.22848 A31 1.97878 0.02940 0.13393 0.00000 0.13393 2.11271 D1 0.02126 0.00326 0.03369 0.00000 0.03458 0.05584 D2 -3.13978 0.00063 0.01153 0.00000 0.01159 -3.12819 D3 -3.12074 0.00304 0.02973 0.00000 0.03048 -3.09026 D4 0.00139 0.00041 0.00757 0.00000 0.00750 0.00889 D5 0.01556 0.00086 0.00991 0.00000 0.01053 0.02609 D6 -3.13743 0.00007 -0.00056 0.00000 -0.00077 -3.13819 D7 -3.12562 0.00108 0.01388 0.00000 0.01463 -3.11099 D8 0.00458 0.00029 0.00340 0.00000 0.00333 0.00791 D9 -0.03613 -0.00379 -0.03865 0.00000 -0.03870 -0.07483 D10 3.10212 0.00036 0.01580 0.00000 0.01420 3.11632 D11 3.12495 -0.00118 -0.01646 0.00000 -0.01571 3.10924 D12 -0.01999 0.00298 0.03798 0.00000 0.03720 0.01721 D13 0.01557 0.00082 0.00250 0.00000 0.00435 0.01993 D14 -3.08808 -0.00049 0.00114 0.00000 0.00149 -3.08659 D15 -1.28799 0.01216 0.09765 0.00000 0.09362 -1.19437 D16 -3.12264 -0.00338 -0.05215 0.00000 -0.04988 3.11067 D17 0.05690 -0.00468 -0.05351 0.00000 -0.05275 0.00415 D18 1.85699 0.00796 0.04301 0.00000 0.03939 1.89638 D19 0.34143 0.00430 0.00906 0.00000 0.01788 0.35932 D20 -1.84890 -0.03292 -0.31283 0.00000 -0.32327 -2.17217 D21 -2.80361 0.00856 0.06407 0.00000 0.07451 -2.72910 D22 1.28924 -0.02866 -0.25783 0.00000 -0.26665 1.02259 D23 0.02037 0.00289 0.03967 0.00000 0.03762 0.05799 D24 3.13900 -0.00108 -0.01096 0.00000 -0.01001 3.12899 D25 3.12354 0.00418 0.04124 0.00000 0.04069 -3.11895 D26 -0.04101 0.00021 -0.00939 0.00000 -0.00694 -0.04795 D27 -1.18899 0.01945 0.19691 0.00000 0.20045 -0.98854 D28 2.80857 -0.00436 -0.03674 0.00000 -0.04056 2.76801 D29 1.99110 0.01835 0.19614 0.00000 0.19809 2.18919 D30 -0.29453 -0.00546 -0.03751 0.00000 -0.04291 -0.33744 D31 -3.06429 0.01762 0.15394 0.00000 0.15949 -2.90480 D32 0.93327 -0.00619 -0.07971 0.00000 -0.08152 0.85175 D33 -0.34310 0.00396 0.06427 0.00000 0.06451 -0.27859 D34 1.78364 0.00925 0.10270 0.00000 0.10296 1.88660 D35 -0.03602 -0.00383 -0.04593 0.00000 -0.04515 -0.08117 D36 3.11697 -0.00302 -0.03545 0.00000 -0.03384 3.08312 D37 3.12881 0.00032 0.00524 0.00000 0.00488 3.13369 D38 -0.00139 0.00112 0.01572 0.00000 0.01619 0.01480 D39 1.19526 0.00060 0.00758 0.00000 0.00442 1.19967 D40 -1.93494 0.00141 0.01806 0.00000 0.01572 -1.91922 D41 -1.02201 0.01042 0.12494 0.00000 0.12473 -0.89728 D42 3.07576 0.00867 0.11511 0.00000 0.11446 -3.09296 D43 1.82514 0.01593 0.19776 0.00000 0.19525 2.02039 D44 1.18553 0.00591 0.10133 0.00000 0.10383 1.28937 Item Value Threshold Converged? Maximum Force 0.078915 0.000450 NO RMS Force 0.015921 0.000300 NO Maximum Displacement 0.470239 0.001800 NO RMS Displacement 0.100016 0.001200 NO Predicted change in Energy=-8.955810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.087323 -1.103025 -0.131722 2 6 0 1.854643 -1.674489 -0.318457 3 6 0 0.674382 -0.888088 -0.620880 4 6 0 0.858239 0.609685 -0.620290 5 6 0 2.229726 1.158006 -0.337988 6 6 0 3.301251 0.334985 -0.153686 7 1 0 -0.640678 -2.469932 -0.441314 8 1 0 3.943053 -1.755945 0.044923 9 1 0 1.767622 -2.757934 -0.276310 10 6 0 -0.490387 -1.470704 -0.822648 11 6 0 -0.177340 1.415949 -0.824294 12 1 0 2.348345 2.246212 -0.353344 13 1 0 4.295568 0.747276 -0.004316 14 1 0 -0.801502 1.373528 -1.687577 15 8 0 1.615736 -1.143345 2.657317 16 8 0 1.178612 0.978325 1.290152 17 16 0 0.704676 -0.293580 1.945088 18 1 0 -1.097457 -1.351913 -1.695289 19 1 0 -0.098280 2.429532 -0.479906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371474 0.000000 3 C 2.471387 1.450139 0.000000 4 C 2.853224 2.510254 1.509015 0.000000 5 C 2.426990 2.857289 2.585657 1.503771 0.000000 6 C 1.454002 2.481494 2.935066 2.502296 1.363633 7 H 3.982747 2.621917 2.064912 3.429697 4.627292 8 H 1.090771 2.121352 3.446835 3.943956 3.401944 9 H 2.121612 1.087750 2.193223 3.505161 3.943594 10 C 3.662318 2.407261 1.317892 2.487520 3.813663 11 C 4.181257 3.733046 2.464831 1.328196 2.469209 12 H 3.436945 3.951817 3.563364 2.229327 1.094759 13 H 2.213527 3.452788 4.020889 3.494794 2.132543 14 H 4.865898 4.268490 2.903616 2.115963 3.325084 15 O 3.153717 3.032231 3.420216 3.793366 3.826886 16 O 3.161791 3.175227 2.718417 1.971884 1.946270 17 S 3.262720 2.890151 2.634113 2.724084 3.105691 18 H 4.474268 3.273319 2.123418 2.971235 4.383162 19 H 4.769513 4.547853 3.409323 2.060699 2.656413 6 7 8 9 10 6 C 0.000000 7 H 4.846555 0.000000 8 H 2.196211 4.664418 0.000000 9 H 3.454447 2.431066 2.416541 0.000000 10 C 4.252592 1.080028 4.526525 2.655947 0.000000 11 C 3.703889 3.932102 5.272009 4.637290 2.903578 12 H 2.144919 5.584264 4.326542 5.038318 4.700437 13 H 1.086720 5.908292 2.528399 4.330241 5.338021 14 H 4.501552 4.043664 5.941882 5.065674 2.989072 15 O 3.595575 4.056199 3.551941 3.352034 4.080818 16 O 2.646535 4.265943 4.082764 4.093943 3.639674 17 S 3.397373 3.498771 4.029419 3.483892 3.236381 18 H 4.956894 1.740995 5.347740 3.492717 1.069648 19 H 4.006289 4.929547 5.841749 5.516597 3.934852 11 12 13 14 15 11 C 0.000000 12 H 2.700040 0.000000 13 H 4.596345 2.481996 0.000000 14 H 1.066131 3.530339 5.404228 0.000000 15 O 4.678325 4.592373 4.223770 5.572773 0.000000 16 O 2.549707 2.382623 3.382964 3.597765 2.561582 17 S 3.371931 3.799339 4.216403 4.271309 1.435061 18 H 3.044062 5.159542 6.029154 2.741474 5.133234 19 H 1.073408 2.456745 4.728855 1.751610 5.054252 16 17 18 19 16 O 0.000000 17 S 1.507082 0.000000 18 H 4.418525 4.197630 0.000000 19 H 2.620985 3.733721 4.095710 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678947 1.570099 1.221933 2 6 0 -0.196539 0.375430 1.692027 3 6 0 0.847313 -0.361711 1.006535 4 6 0 1.306082 0.210924 -0.312079 5 6 0 0.676267 1.490140 -0.789854 6 6 0 -0.236055 2.161303 -0.030444 7 1 0 0.699125 -2.033961 2.208816 8 1 0 -1.430319 2.096952 1.811549 9 1 0 -0.583492 -0.012536 2.631682 10 6 0 1.308733 -1.493302 1.499926 11 6 0 2.213098 -0.425690 -1.044301 12 1 0 1.029110 1.898318 -1.742424 13 1 0 -0.641651 3.112139 -0.365652 14 1 0 3.181576 -0.693726 -0.688152 15 8 0 -2.361561 -0.737504 -0.115867 16 8 0 -0.279012 -0.071577 -1.450496 17 16 0 -1.072744 -1.072464 -0.650800 18 1 0 2.335545 -1.698816 1.718029 19 1 0 2.258883 -0.199451 -2.092597 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634037 1.0976185 1.0302205 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 351.3220638010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988827 -0.037573 -0.136640 0.046251 Ang= -17.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.865838475050E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0025 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 -0.009481693 -0.001575478 -0.003730211 2 6 0.026882830 0.006693241 0.019549168 3 6 0.032837467 0.037097537 -0.002706454 4 6 0.020647916 -0.028650458 -0.028884156 5 6 0.005220489 -0.007866863 -0.006380043 6 6 -0.007986373 -0.005906993 -0.004774535 7 1 -0.004045248 -0.006794104 0.001214863 8 1 0.002211401 0.002564495 -0.000440438 9 1 -0.002489692 -0.000444861 -0.001177715 10 6 -0.015315386 -0.044654331 -0.027473532 11 6 0.005563642 0.038260684 -0.034870869 12 1 -0.002339470 -0.002708521 -0.000184305 13 1 -0.000001626 -0.004049350 -0.000447159 14 1 -0.023199515 -0.013888302 0.010318102 15 8 -0.011809718 0.003398652 0.000789424 16 8 -0.024891861 -0.029911877 0.069974447 17 16 0.031537489 0.028477542 -0.004278885 18 1 -0.019122408 0.020491417 0.010181337 19 1 -0.004218242 0.009467571 0.003320961 ------------------------------------------------------------------- Cartesian Forces: Max 0.069974447 RMS 0.019685775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050158747 RMS 0.011117302 Search for a local minimum. Step number 3 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00729 0.00970 0.01501 0.01543 0.01624 Eigenvalues --- 0.01793 0.02076 0.02114 0.02118 0.02131 Eigenvalues --- 0.02292 0.02585 0.03706 0.03748 0.04031 Eigenvalues --- 0.09544 0.12638 0.15217 0.15988 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.17822 Eigenvalues --- 0.19724 0.21119 0.21969 0.22861 0.23981 Eigenvalues --- 0.24969 0.31569 0.32520 0.32717 0.32892 Eigenvalues --- 0.33038 0.33330 0.34869 0.34898 0.34995 Eigenvalues --- 0.35001 0.36856 0.40550 0.42929 0.43749 Eigenvalues --- 0.44907 0.45933 0.47959 0.887681000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.70401862D-02 EMin= 7.28962878D-03 Quartic linear search produced a step of 0.25064. Iteration 1 RMS(Cart)= 0.09092868 RMS(Int)= 0.02555677 Iteration 2 RMS(Cart)= 0.02394667 RMS(Int)= 0.00542108 Iteration 3 RMS(Cart)= 0.00163232 RMS(Int)= 0.00518330 Iteration 4 RMS(Cart)= 0.00000644 RMS(Int)= 0.00518330 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00518330 Iteration 1 RMS(Cart)= 0.00019854 RMS(Int)= 0.00008589 Iteration 2 RMS(Cart)= 0.00005307 RMS(Int)= 0.00009407 Iteration 3 RMS(Cart)= 0.00001483 RMS(Int)= 0.00009894 Iteration 4 RMS(Cart)= 0.00000418 RMS(Int)= 0.00010048 Iteration 5 RMS(Cart)= 0.00000118 RMS(Int)= 0.00010092 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00010105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59171 -0.01659 -0.00755 -0.02989 -0.03757 2.55414 R2 2.74767 -0.01281 0.01711 -0.03129 -0.01460 2.73307 R3 2.06126 0.00013 0.00047 0.00016 0.00064 2.06190 R4 2.74036 0.01084 0.01406 0.01890 0.03284 2.77321 R5 2.05555 0.00060 -0.00020 0.00157 0.00138 2.05693 R6 5.46159 0.01030 0.00000 0.00000 0.00000 5.46159 R7 2.85162 -0.00634 0.03177 -0.02255 0.00921 2.86084 R8 2.49046 0.05016 -0.05233 0.14705 0.09472 2.58517 R9 2.84172 -0.00886 0.03269 -0.03324 0.00100 2.84272 R10 2.50993 0.04084 -0.05495 0.12977 0.07481 2.58474 R11 3.72632 0.03862 0.04647 0.18413 0.23063 3.95695 R12 2.57689 -0.00409 -0.01026 -0.00562 -0.01621 2.56069 R13 2.06879 -0.00294 0.00166 -0.00803 -0.00637 2.06243 R14 3.67792 0.02047 0.00000 0.00000 0.00000 3.67792 R15 2.05360 -0.00160 -0.00054 -0.00386 -0.00441 2.04920 R16 2.04096 0.00728 -0.00813 0.02209 0.01396 2.05492 R17 2.02134 0.00482 -0.01366 0.01774 0.00408 2.02543 R18 2.01470 0.00578 -0.01296 0.01983 0.00687 2.02157 R19 2.02845 0.00969 -0.01112 0.02975 0.01863 2.04707 R20 2.71187 -0.00912 -0.00950 -0.00718 -0.01667 2.69520 R21 2.84797 -0.03526 -0.05442 -0.06422 -0.11868 2.72929 A1 2.14394 -0.00333 0.00761 -0.01735 -0.01025 2.13369 A2 2.06890 0.00512 -0.00391 0.02507 0.02141 2.09031 A3 2.07034 -0.00178 -0.00370 -0.00771 -0.01115 2.05918 A4 2.13407 0.00361 0.00580 0.01117 0.01674 2.15082 A5 2.07334 0.00084 -0.00283 0.00654 0.00336 2.07670 A6 2.07501 -0.00456 -0.00312 -0.01907 -0.02247 2.05253 A7 2.02529 -0.00260 -0.00954 -0.00489 -0.01442 2.01087 A8 2.10775 0.00426 0.00183 0.01312 0.01459 2.12234 A9 2.14901 -0.00176 0.00743 -0.00903 -0.00202 2.14699 A10 2.06361 -0.00494 -0.00526 -0.01217 -0.01829 2.04533 A11 2.10303 0.00184 0.00369 0.01021 0.01342 2.11645 A12 1.77801 -0.00613 -0.00301 -0.00513 -0.00921 1.76879 A13 2.11600 0.00313 0.00159 0.00182 0.00475 2.12075 A14 1.73351 0.00752 0.01940 0.03913 0.05720 1.79071 A15 2.11995 0.00398 0.00358 0.01142 0.01479 2.13473 A16 2.04726 -0.00602 -0.00775 -0.02156 -0.03007 2.01718 A17 2.11378 0.00179 0.00367 0.00726 0.01029 2.12407 A18 1.82926 -0.00676 -0.00660 -0.02320 -0.03194 1.79732 A19 1.73353 -0.00048 0.00242 -0.01172 -0.00710 1.72643 A20 2.07526 0.00282 -0.00304 0.00676 0.00291 2.07818 A21 2.10338 -0.00520 0.00145 -0.02145 -0.01965 2.08373 A22 2.10432 0.00237 0.00155 0.01453 0.01644 2.12076 A23 2.06910 0.00582 0.01468 0.05121 0.04172 2.11082 A24 2.18634 0.00773 0.04164 0.04830 0.06588 2.25223 A25 1.88790 -0.00109 0.00618 0.02713 0.00858 1.89648 A26 2.16118 0.00843 0.03113 0.05103 0.06693 2.22811 A27 2.05613 0.00576 0.01129 0.04722 0.04315 2.09928 A28 1.91823 -0.00398 0.00063 0.00992 -0.00547 1.91276 A29 1.78458 0.01098 0.01842 0.03929 0.05835 1.84294 A30 2.22848 -0.00090 0.00289 -0.01848 -0.01649 2.21199 A31 2.11271 0.01865 0.03357 0.05013 0.08370 2.19641 D1 0.05584 0.00273 0.00867 0.03224 0.04130 0.09714 D2 -3.12819 -0.00078 0.00291 -0.00595 -0.00335 -3.13155 D3 -3.09026 0.00335 0.00764 0.03486 0.04285 -3.04741 D4 0.00889 -0.00016 0.00188 -0.00333 -0.00180 0.00710 D5 0.02609 0.00187 0.00264 0.01624 0.01895 0.04504 D6 -3.13819 0.00132 -0.00019 0.00790 0.00751 -3.13068 D7 -3.11099 0.00123 0.00367 0.01354 0.01734 -3.09365 D8 0.00791 0.00069 0.00083 0.00519 0.00590 0.01381 D9 -0.07483 -0.00443 -0.00970 -0.04353 -0.05359 -0.12842 D10 3.11632 -0.00210 0.00356 -0.02563 -0.02258 3.09374 D11 3.10924 -0.00104 -0.00394 -0.00591 -0.01011 3.09913 D12 0.01721 0.00129 0.00932 0.01200 0.02090 0.03811 D13 0.01993 0.00158 0.00109 0.00968 0.01104 0.03097 D14 -3.08659 0.00044 0.00037 0.01409 0.01448 -3.07211 D15 -1.19437 0.00624 0.02347 0.06308 0.08512 -1.10925 D16 3.11067 -0.00062 -0.01250 -0.00799 -0.01995 3.09072 D17 0.00415 -0.00176 -0.01322 -0.00358 -0.01651 -0.01236 D18 1.89638 0.00404 0.00987 0.04540 0.05413 1.95050 D19 0.35932 -0.00116 0.00448 -0.03966 -0.03322 0.32610 D20 -2.17217 -0.02551 -0.08103 -0.30020 -0.38373 -2.55591 D21 -2.72910 0.00134 0.01868 -0.02063 0.00055 -2.72855 D22 1.02259 -0.02301 -0.06683 -0.28117 -0.34996 0.67263 D23 0.05799 0.00257 0.00943 0.03628 0.04508 0.10306 D24 3.12899 -0.00133 -0.00251 -0.00944 -0.01110 3.11789 D25 -3.11895 0.00369 0.01020 0.03201 0.04181 -3.07714 D26 -0.04795 -0.00021 -0.00174 -0.01371 -0.01437 -0.06232 D27 -0.98854 0.01587 0.05024 0.21046 0.26222 -0.72632 D28 2.76801 -0.00200 -0.01017 0.00328 -0.00799 2.76002 D29 2.18919 0.01486 0.04965 0.21528 0.26626 2.45545 D30 -0.33744 -0.00301 -0.01076 0.00810 -0.00395 -0.34139 D31 -2.90480 0.01751 0.03997 0.18598 0.22704 -2.67776 D32 0.85175 -0.00036 -0.02043 -0.02120 -0.04317 0.80858 D33 -0.27859 0.00527 0.01617 0.04212 0.05949 -0.21910 D34 1.88660 0.00790 0.02581 0.06565 0.09272 1.97932 D35 -0.08117 -0.00480 -0.01132 -0.05050 -0.06220 -0.14337 D36 3.08312 -0.00415 -0.00848 -0.04167 -0.05002 3.03310 D37 3.13369 -0.00044 0.00122 -0.00190 -0.00102 3.13266 D38 0.01480 0.00021 0.00406 0.00693 0.01115 0.02595 D39 1.19967 0.00429 0.00111 0.02663 0.02662 1.22629 D40 -1.91922 0.00494 0.00394 0.03546 0.03880 -1.88042 D41 -0.89728 0.00303 0.03126 0.03509 0.06592 -0.83136 D42 -3.09296 0.00392 0.02869 0.04138 0.06962 -3.02335 D43 2.02039 0.00423 0.04894 0.04816 0.09409 2.11449 D44 1.28937 0.00647 0.02603 0.04510 0.07413 1.36350 Item Value Threshold Converged? Maximum Force 0.050159 0.000450 NO RMS Force 0.010913 0.000300 NO Maximum Displacement 0.354916 0.001800 NO RMS Displacement 0.101872 0.001200 NO Predicted change in Energy=-4.955163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.090118 -1.112179 -0.093706 2 6 0 1.878889 -1.672319 -0.308105 3 6 0 0.692641 -0.899798 -0.694929 4 6 0 0.866799 0.603878 -0.672738 5 6 0 2.225624 1.133059 -0.303305 6 6 0 3.292753 0.319689 -0.113976 7 1 0 -0.707386 -2.517206 -0.607842 8 1 0 3.953676 -1.748670 0.105458 9 1 0 1.784982 -2.756115 -0.271325 10 6 0 -0.504473 -1.507679 -0.957351 11 6 0 -0.180992 1.443741 -0.932735 12 1 0 2.328111 2.219525 -0.318008 13 1 0 4.286897 0.718881 0.054024 14 1 0 -0.931227 1.338425 -1.688021 15 8 0 1.773385 -1.075564 2.827699 16 8 0 1.232956 0.946153 1.360318 17 16 0 0.892490 -0.287785 2.029212 18 1 0 -1.262331 -1.230124 -1.662609 19 1 0 -0.159381 2.468633 -0.582603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351591 0.000000 3 C 2.480821 1.467517 0.000000 4 C 2.867626 2.517610 1.513891 0.000000 5 C 2.415031 2.826728 2.576027 1.504300 0.000000 6 C 1.446277 2.450467 2.930057 2.505640 1.355057 7 H 4.081601 2.737242 2.140950 3.496203 4.692517 8 H 1.091109 2.116979 3.463459 3.958394 3.384909 9 H 2.106527 1.088479 2.195123 3.506245 3.914187 10 C 3.717981 2.475690 1.368015 2.533785 3.854180 11 C 4.235193 3.787229 2.512362 1.367784 2.506892 12 H 3.425087 3.917697 3.542176 2.207166 1.091389 13 H 2.192460 3.412839 4.012446 3.498354 2.132621 14 H 4.971772 4.343443 2.938166 2.191633 3.453306 15 O 3.204644 3.193825 3.688877 3.986915 3.858202 16 O 3.130490 3.171318 2.814874 2.093930 1.946270 17 S 3.164803 2.890151 2.799187 2.845392 3.039191 18 H 4.628086 3.449273 2.206227 2.979363 4.426982 19 H 4.860091 4.623568 3.476333 2.130371 2.747730 6 7 8 9 10 6 C 0.000000 7 H 4.928791 0.000000 8 H 2.182447 4.777545 0.000000 9 H 3.429096 2.526305 2.420773 0.000000 10 C 4.297613 1.087417 4.589415 2.696448 0.000000 11 C 3.741760 4.008958 5.325863 4.684156 2.969196 12 H 2.140454 5.633371 4.309101 5.005414 4.724864 13 H 1.084389 5.987752 2.490479 4.294301 5.379374 14 H 4.621412 4.010334 6.050536 5.113715 2.969226 15 O 3.592863 4.476103 3.552089 3.525385 4.438690 16 O 2.609361 4.430963 4.029772 4.083354 3.796254 17 S 3.274682 3.805782 3.899471 3.490225 3.515567 18 H 5.054599 1.754161 5.531879 3.681093 1.071810 19 H 4.093263 5.015928 5.930962 5.583497 4.008813 11 12 13 14 15 11 C 0.000000 12 H 2.697282 0.000000 13 H 4.632618 2.495433 0.000000 14 H 1.069766 3.643701 5.536007 0.000000 15 O 4.930249 4.589206 4.151030 5.790855 0.000000 16 O 2.739514 2.374368 3.329357 3.758981 2.555897 17 S 3.594951 3.722506 4.054225 4.448407 1.426238 18 H 2.975158 5.157451 6.126939 2.589926 5.422392 19 H 1.083265 2.513898 4.820406 1.759279 5.284608 16 17 18 19 16 O 0.000000 17 S 1.444277 0.000000 18 H 4.483384 4.377305 0.000000 19 H 2.833989 3.940286 4.007956 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625094 1.216925 1.540739 2 6 0 0.008010 0.038992 1.736827 3 6 0 1.079252 -0.453532 0.863060 4 6 0 1.319985 0.365938 -0.386893 5 6 0 0.477764 1.598295 -0.573648 6 6 0 -0.378324 2.041660 0.378571 7 1 0 1.305823 -2.370455 1.789202 8 1 0 -1.351900 1.569902 2.274005 9 1 0 -0.225383 -0.543654 2.626118 10 6 0 1.735463 -1.625172 1.124042 11 6 0 2.232816 -0.025352 -1.327354 12 1 0 0.688937 2.181678 -1.471535 13 1 0 -0.905001 2.983660 0.272991 14 1 0 3.208087 -0.432621 -1.161895 15 8 0 -2.465542 -0.846719 -0.079095 16 8 0 -0.501589 0.128889 -1.391989 17 16 0 -1.187568 -0.940606 -0.705293 18 1 0 2.759226 -1.881683 0.937263 19 1 0 2.159127 0.338978 -2.344850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3018921 1.0062568 0.9773074 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 348.1365082144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993544 -0.092644 -0.057351 -0.031604 Ang= -13.03 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) = 0.453418712448E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 1.0013 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 0.006287468 0.002429135 -0.001737445 2 6 -0.008113283 -0.000931200 0.006030352 3 6 -0.020418384 0.008415070 -0.008555681 4 6 -0.020506199 -0.003468048 -0.032201859 5 6 -0.011403349 0.001665583 -0.015594238 6 6 0.001579596 -0.005882472 -0.002815759 7 1 0.004197960 -0.000043225 -0.003491791 8 1 0.001761618 0.001120384 0.000707900 9 1 -0.003321825 -0.001064056 -0.000599346 10 6 0.031280973 -0.006020408 -0.002755801 11 6 0.035996650 0.002070909 -0.010457288 12 1 -0.000526110 -0.000072557 0.000968964 13 1 0.000966712 -0.001299774 0.000093116 14 1 -0.010001212 -0.013778292 0.010567858 15 8 -0.007265806 0.000365878 0.001186200 16 8 -0.012366701 0.002677905 0.043121254 17 16 0.012803854 -0.001969023 0.006883859 18 1 -0.003217220 0.014798742 0.009559876 19 1 0.002265260 0.000985447 -0.000910171 ------------------------------------------------------------------- Cartesian Forces: Max 0.043121254 RMS 0.011923768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032748216 RMS 0.007239413 Search for a local minimum. Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.12D-02 DEPred=-4.96D-02 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-01 DXNew= 8.4853D-01 2.4181D+00 Trust test= 8.32D-01 RLast= 8.06D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00730 0.00966 0.01008 0.01471 0.01560 Eigenvalues --- 0.01756 0.02081 0.02106 0.02119 0.02125 Eigenvalues --- 0.02192 0.02706 0.03648 0.03774 0.04100 Eigenvalues --- 0.07398 0.12350 0.15584 0.15968 0.15992 Eigenvalues --- 0.15997 0.16000 0.16005 0.16352 0.17212 Eigenvalues --- 0.20061 0.21130 0.21891 0.22871 0.23899 Eigenvalues --- 0.24888 0.31874 0.32593 0.32698 0.32892 Eigenvalues --- 0.33041 0.33575 0.34858 0.34899 0.34994 Eigenvalues --- 0.34998 0.36278 0.40033 0.43060 0.43680 Eigenvalues --- 0.45123 0.45941 0.65049 0.885741000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.77723050D-02 EMin= 7.30065683D-03 Quartic linear search produced a step of 0.54980. Iteration 1 RMS(Cart)= 0.09463847 RMS(Int)= 0.04007307 Iteration 2 RMS(Cart)= 0.03435246 RMS(Int)= 0.00503520 Iteration 3 RMS(Cart)= 0.00316976 RMS(Int)= 0.00408519 Iteration 4 RMS(Cart)= 0.00002632 RMS(Int)= 0.00408511 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00408511 Iteration 1 RMS(Cart)= 0.00023286 RMS(Int)= 0.00005360 Iteration 2 RMS(Cart)= 0.00002351 RMS(Int)= 0.00005599 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00005650 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00005656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55414 0.00423 -0.02066 0.02046 -0.00052 2.55362 R2 2.73307 -0.00381 -0.00803 -0.00122 -0.00989 2.72318 R3 2.06190 0.00087 0.00035 0.00278 0.00313 2.06503 R4 2.77321 -0.00549 0.01806 -0.01813 -0.00028 2.77293 R5 2.05693 0.00133 0.00076 0.00403 0.00478 2.06171 R6 5.46159 0.00689 0.00000 0.00000 0.00000 5.46159 R7 2.86084 -0.01885 0.00507 -0.04710 -0.04214 2.81870 R8 2.58517 -0.03275 0.05208 -0.11875 -0.06667 2.51850 R9 2.84272 -0.01217 0.00055 -0.03488 -0.03245 2.81026 R10 2.58474 -0.02808 0.04113 -0.10387 -0.06274 2.52200 R11 3.95695 0.02644 0.12680 0.13819 0.26209 4.21904 R12 2.56069 0.00639 -0.00891 0.01872 0.00942 2.57010 R13 2.06243 -0.00013 -0.00350 0.00097 -0.00253 2.05990 R14 3.67792 0.01926 0.00000 0.00000 0.00000 3.67792 R15 2.04920 0.00042 -0.00242 0.00211 -0.00031 2.04889 R16 2.05492 -0.00187 0.00768 -0.00885 -0.00118 2.05374 R17 2.02543 -0.00018 0.00225 -0.00175 0.00049 2.02592 R18 2.02157 0.00091 0.00378 0.00153 0.00531 2.02687 R19 2.04707 0.00068 0.01024 -0.00123 0.00901 2.05609 R20 2.69520 -0.00403 -0.00917 -0.00385 -0.01302 2.68218 R21 2.72929 0.00349 -0.06525 0.03212 -0.03321 2.69608 A1 2.13369 -0.00503 -0.00564 -0.01475 -0.02113 2.11256 A2 2.09031 0.00456 0.01177 0.01760 0.02971 2.12002 A3 2.05918 0.00047 -0.00613 -0.00287 -0.00865 2.05053 A4 2.15082 -0.00199 0.00921 -0.01114 -0.00243 2.14839 A5 2.07670 0.00421 0.00185 0.02365 0.02486 2.10156 A6 2.05253 -0.00238 -0.01236 -0.01431 -0.02700 2.02553 A7 2.01087 0.00575 -0.00793 0.01788 0.00978 2.02065 A8 2.12234 -0.00260 0.00802 -0.00884 -0.00087 2.12148 A9 2.14699 -0.00319 -0.00111 -0.00871 -0.00995 2.13703 A10 2.04533 0.00120 -0.01005 0.00673 -0.00506 2.04026 A11 2.11645 0.00023 0.00738 0.00703 0.01363 2.13008 A12 1.76879 -0.00322 -0.00506 -0.00355 -0.00962 1.75917 A13 2.12075 -0.00141 0.00261 -0.01415 -0.00913 2.11162 A14 1.79071 0.00244 0.03145 0.02125 0.05249 1.84320 A15 2.13473 -0.00052 0.00813 -0.00804 -0.00089 2.13385 A16 2.01718 -0.00061 -0.01653 0.00000 -0.01716 2.00002 A17 2.12407 0.00091 0.00566 0.00398 0.00849 2.13256 A18 1.79732 -0.00539 -0.01756 -0.01692 -0.03788 1.75943 A19 1.72643 0.00035 -0.00390 -0.01023 -0.01172 1.71472 A20 2.07818 0.00004 0.00160 0.00174 0.00243 2.08060 A21 2.08373 -0.00162 -0.01080 -0.00811 -0.01858 2.06515 A22 2.12076 0.00156 0.00904 0.00595 0.01536 2.13612 A23 2.11082 0.00190 0.02294 0.01141 0.01838 2.12920 A24 2.25223 -0.00757 0.03622 -0.05568 -0.03543 2.21680 A25 1.89648 0.00690 0.00472 0.05184 0.04059 1.93708 A26 2.22811 -0.00414 0.03680 -0.02736 -0.00619 2.22192 A27 2.09928 0.00140 0.02372 0.01364 0.02174 2.12101 A28 1.91276 0.00468 -0.00301 0.04452 0.02586 1.93862 A29 1.84294 0.00559 0.03208 0.01560 0.04633 1.88927 A30 2.21199 -0.00029 -0.00907 -0.01283 -0.02120 2.19079 A31 2.19641 0.01432 0.04602 0.05014 0.09616 2.29257 D1 0.09714 0.00152 0.02270 0.02760 0.05038 0.14751 D2 -3.13155 -0.00076 -0.00184 0.00189 -0.00095 -3.13250 D3 -3.04741 0.00150 0.02356 0.01620 0.03983 -3.00758 D4 0.00710 -0.00078 -0.00099 -0.00951 -0.01150 -0.00440 D5 0.04504 0.00108 0.01042 0.01014 0.02021 0.06525 D6 -3.13068 0.00037 0.00413 -0.00343 0.00048 -3.13020 D7 -3.09365 0.00109 0.00953 0.02131 0.03029 -3.06336 D8 0.01381 0.00038 0.00324 0.00773 0.01056 0.02437 D9 -0.12842 -0.00318 -0.02946 -0.02953 -0.05970 -0.18812 D10 3.09374 -0.00248 -0.01241 -0.03359 -0.04619 3.04755 D11 3.09913 -0.00123 -0.00556 -0.00593 -0.01281 3.08632 D12 0.03811 -0.00054 0.01149 -0.00999 0.00070 0.03880 D13 0.03097 0.00120 0.00607 -0.00523 0.00042 0.03139 D14 -3.07211 0.00047 0.00796 0.00635 0.01472 -3.05739 D15 -1.10925 0.00128 0.04680 0.03380 0.08098 -1.02827 D16 3.09072 0.00054 -0.01097 -0.00108 -0.01274 3.07798 D17 -0.01236 -0.00019 -0.00908 0.01050 0.00156 -0.01080 D18 1.95050 0.00061 0.02976 0.03794 0.06782 2.01833 D19 0.32610 -0.00481 -0.01826 -0.14909 -0.16751 0.15859 D20 -2.55591 -0.01249 -0.21097 -0.19805 -0.40938 -2.96529 D21 -2.72855 -0.00447 0.00030 -0.15471 -0.15405 -2.88260 D22 0.67263 -0.01216 -0.19241 -0.20366 -0.39592 0.27671 D23 0.10306 0.00185 0.02478 0.04361 0.06875 0.17181 D24 3.11789 0.00003 -0.00610 0.00836 0.00366 3.12154 D25 -3.07714 0.00262 0.02299 0.03250 0.05515 -3.02199 D26 -0.06232 0.00080 -0.00790 -0.00275 -0.00994 -0.07226 D27 -0.72632 0.00961 0.14417 0.20075 0.34534 -0.38098 D28 2.76002 0.00115 -0.00439 0.07193 0.06746 2.82748 D29 2.45545 0.00879 0.14639 0.21234 0.36009 2.81554 D30 -0.34139 0.00033 -0.00217 0.08352 0.08221 -0.25918 D31 -2.67776 0.01176 0.12483 0.18604 0.30983 -2.36793 D32 0.80858 0.00329 -0.02373 0.05723 0.03195 0.84053 D33 -0.21910 0.00568 0.03271 0.03402 0.06903 -0.15007 D34 1.97932 0.00557 0.05098 0.04900 0.10260 2.08192 D35 -0.14337 -0.00302 -0.03420 -0.04621 -0.08130 -0.22467 D36 3.03310 -0.00222 -0.02750 -0.03205 -0.06003 2.97307 D37 3.13266 -0.00096 -0.00056 -0.00847 -0.00941 3.12326 D38 0.02595 -0.00017 0.00613 0.00569 0.01186 0.03781 D39 1.22629 0.00214 0.01464 0.01504 0.02913 1.25543 D40 -1.88042 0.00293 0.02133 0.02920 0.05040 -1.83002 D41 -0.83136 0.00001 0.03624 0.01410 0.04946 -0.78190 D42 -3.02335 0.00081 0.03827 0.01988 0.05728 -2.96607 D43 2.11449 0.00022 0.05173 0.03486 0.08286 2.19734 D44 1.36350 0.00666 0.04076 0.05364 0.09813 1.46162 Item Value Threshold Converged? Maximum Force 0.032748 0.000450 NO RMS Force 0.006907 0.000300 NO Maximum Displacement 0.465714 0.001800 NO RMS Displacement 0.112011 0.001200 NO Predicted change in Energy=-2.895584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061788 -1.119995 -0.067533 2 6 0 1.846756 -1.667877 -0.290195 3 6 0 0.690290 -0.891632 -0.751934 4 6 0 0.853133 0.590862 -0.728686 5 6 0 2.171443 1.115998 -0.283898 6 6 0 3.250179 0.308305 -0.100408 7 1 0 -0.651175 -2.529350 -0.854287 8 1 0 3.934290 -1.738795 0.156002 9 1 0 1.714039 -2.750195 -0.254468 10 6 0 -0.464735 -1.479227 -1.063104 11 6 0 -0.149447 1.418177 -1.031173 12 1 0 2.255755 2.202664 -0.300029 13 1 0 4.246059 0.699972 0.073857 14 1 0 -1.024283 1.194969 -1.610185 15 8 0 1.909100 -1.042454 2.997282 16 8 0 1.279965 0.930689 1.436246 17 16 0 1.067033 -0.296765 2.131592 18 1 0 -1.308798 -1.028064 -1.546163 19 1 0 -0.127862 2.467260 -0.743459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351316 0.000000 3 C 2.478821 1.467369 0.000000 4 C 2.870943 2.506285 1.491592 0.000000 5 C 2.416442 2.802753 2.538395 1.487127 0.000000 6 C 1.441045 2.431236 2.901269 2.494073 1.360040 7 H 4.048624 2.701850 2.119464 3.466186 4.645544 8 H 1.092767 2.135865 3.473552 3.962764 3.383930 9 H 2.123422 1.091010 2.179401 3.482629 3.893268 10 C 3.681926 2.444579 1.332734 2.476668 3.780449 11 C 4.205110 3.749347 2.473530 1.334585 2.456881 12 H 3.426923 3.892102 3.497079 2.179220 1.090051 13 H 2.175952 3.390560 3.982288 3.488255 2.145948 14 H 4.943158 4.263933 2.833772 2.160250 3.460916 15 O 3.275332 3.347021 3.945233 4.203050 3.936227 16 O 3.105085 3.170867 2.908041 2.232622 1.946271 17 S 3.081056 2.890150 2.968252 3.002470 3.008357 18 H 4.614848 3.456058 2.155405 2.821903 4.278130 19 H 4.847591 4.604771 3.457108 2.117413 2.706272 6 7 8 9 10 6 C 0.000000 7 H 4.882743 0.000000 8 H 2.173561 4.761528 0.000000 9 H 3.426059 2.450060 2.474051 0.000000 10 C 4.233514 1.086795 4.572200 2.648831 0.000000 11 C 3.695349 3.983214 5.296486 4.631541 2.914683 12 H 2.148796 5.581165 4.308194 4.982603 4.641085 13 H 1.084227 5.939097 2.459986 4.292152 5.313489 14 H 4.619159 3.818527 6.026096 4.990059 2.786345 15 O 3.635757 4.858030 3.557971 3.678085 4.723621 16 O 2.574959 4.576867 3.976256 4.073800 3.885669 17 S 3.180261 4.105137 3.768762 3.482990 3.735052 18 H 4.965920 1.779051 5.558100 3.711032 1.072071 19 H 4.060267 5.025162 5.916164 5.554596 3.973716 11 12 13 14 15 11 C 0.000000 12 H 2.633437 0.000000 13 H 4.588832 2.521741 0.000000 14 H 1.072574 3.672956 5.554954 0.000000 15 O 5.149832 4.639312 4.128419 5.902504 0.000000 16 O 2.892926 2.363205 3.272163 3.828857 2.593442 17 S 3.797885 3.684153 3.915860 4.538696 1.419348 18 H 2.755613 4.969556 6.038792 2.242080 5.567582 19 H 1.088035 2.438908 4.787744 1.781434 5.519098 16 17 18 19 16 O 0.000000 17 S 1.426705 0.000000 18 H 4.408307 4.439060 0.000000 19 H 3.015649 4.163354 3.775742 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488977 -0.540482 1.867984 2 6 0 0.157589 -1.368147 1.017703 3 6 0 1.219519 -0.915866 0.111658 4 6 0 1.386117 0.561723 -0.005909 5 6 0 0.494600 1.408004 0.831081 6 6 0 -0.294308 0.886106 1.808298 7 1 0 1.626409 -2.820812 -0.723655 8 1 0 -1.186747 -0.923413 2.616731 9 1 0 -0.003917 -2.446036 1.066421 10 6 0 1.909502 -1.775041 -0.637956 11 6 0 2.248260 1.111063 -0.863844 12 1 0 0.661551 2.480490 0.730525 13 1 0 -0.827128 1.508171 2.518711 14 1 0 3.110269 0.649338 -1.304486 15 8 0 -2.637508 -0.495926 -0.603782 16 8 0 -0.641190 1.154824 -0.728999 17 16 0 -1.369236 -0.031932 -1.040525 18 1 0 2.792109 -1.568051 -1.210229 19 1 0 2.171006 2.155882 -1.157449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3833863 0.9358233 0.9309137 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 347.1576559221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.894074 -0.446496 -0.035393 -0.004492 Ang= -53.22 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) = 0.183161985895E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0005 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 0.005033138 -0.000018450 -0.001443527 2 6 -0.002513651 -0.007026960 -0.000470559 3 6 0.009021383 0.010900909 0.003629991 4 6 0.002677899 -0.011920338 -0.013552251 5 6 0.002738211 0.004246894 -0.018091805 6 6 0.002834241 -0.000321480 -0.001810822 7 1 0.001670212 0.000258825 -0.004588350 8 1 -0.000846062 0.000111356 0.000923800 9 1 -0.000542452 -0.000038609 0.001121729 10 6 -0.009243453 -0.016003798 -0.002192213 11 6 -0.002383952 0.018299282 -0.006004587 12 1 0.002077015 0.001413114 0.002719531 13 1 0.000106161 0.000934241 0.000386274 14 1 -0.004287179 -0.006335021 0.005208779 15 8 -0.003722934 0.001099935 -0.000046559 16 8 -0.007206239 0.008892349 0.029467102 17 16 0.004189900 -0.009803629 0.007085041 18 1 -0.001590041 0.005368251 0.002306869 19 1 0.001987801 -0.000056872 -0.004648442 ------------------------------------------------------------------- Cartesian Forces: Max 0.029467102 RMS 0.007356581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018000554 RMS 0.003937695 Search for a local minimum. Step number 5 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.70D-02 DEPred=-2.90D-02 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 9.60D-01 DXNew= 1.4270D+00 2.8808D+00 Trust test= 9.33D-01 RLast= 9.60D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00739 0.00819 0.01024 0.01453 0.01555 Eigenvalues --- 0.01730 0.02049 0.02113 0.02122 0.02128 Eigenvalues --- 0.02207 0.02656 0.03583 0.03665 0.04280 Eigenvalues --- 0.06256 0.12021 0.15682 0.15928 0.15979 Eigenvalues --- 0.15995 0.16000 0.16068 0.16276 0.17056 Eigenvalues --- 0.20319 0.21091 0.21837 0.22933 0.23783 Eigenvalues --- 0.24913 0.31474 0.32536 0.32781 0.32898 Eigenvalues --- 0.33056 0.33507 0.34882 0.34900 0.34996 Eigenvalues --- 0.34997 0.36949 0.40198 0.43417 0.43738 Eigenvalues --- 0.45115 0.46046 0.72410 0.885231000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.02794885D-02 EMin= 7.39284857D-03 Quartic linear search produced a step of 0.42895. Iteration 1 RMS(Cart)= 0.09430389 RMS(Int)= 0.01505988 Iteration 2 RMS(Cart)= 0.01556653 RMS(Int)= 0.00130293 Iteration 3 RMS(Cart)= 0.00042123 RMS(Int)= 0.00122901 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00122901 Iteration 1 RMS(Cart)= 0.00017414 RMS(Int)= 0.00005711 Iteration 2 RMS(Cart)= 0.00003343 RMS(Int)= 0.00006169 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00006413 Iteration 4 RMS(Cart)= 0.00000243 RMS(Int)= 0.00006487 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00006508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55362 0.00449 -0.00022 0.01021 0.00982 2.56344 R2 2.72318 0.00221 -0.00424 0.01167 0.00710 2.73029 R3 2.06503 -0.00055 0.00134 -0.00245 -0.00111 2.06392 R4 2.77293 0.00231 -0.00012 0.01218 0.01202 2.78494 R5 2.06171 0.00014 0.00205 -0.00027 0.00178 2.06349 R6 5.46159 0.00427 0.00000 0.00000 0.00000 5.46159 R7 2.81870 0.00220 -0.01808 0.01863 0.00056 2.81926 R8 2.51850 0.01356 -0.02860 0.04947 0.02088 2.53938 R9 2.81026 0.00172 -0.01392 0.01340 0.00056 2.81082 R10 2.52200 0.01213 -0.02691 0.04421 0.01730 2.53930 R11 4.21904 0.01611 0.11242 0.08788 0.19791 4.41696 R12 2.57010 0.00316 0.00404 0.00426 0.00810 2.57821 R13 2.05990 0.00153 -0.00108 0.00617 0.00509 2.06498 R14 3.67792 0.01800 0.00000 0.00000 0.00000 3.67792 R15 2.04889 0.00050 -0.00013 0.00160 0.00147 2.05036 R16 2.05374 -0.00142 -0.00050 -0.00696 -0.00746 2.04628 R17 2.02592 0.00247 0.00021 0.00657 0.00678 2.03270 R18 2.02687 0.00200 0.00228 0.00401 0.00629 2.03316 R19 2.05609 -0.00124 0.00387 -0.00854 -0.00468 2.05141 R20 2.68218 -0.00282 -0.00558 -0.00477 -0.01036 2.67182 R21 2.69608 0.01068 -0.01424 0.02243 0.00817 2.70425 A1 2.11256 -0.00024 -0.00907 0.00461 -0.00499 2.10756 A2 2.12002 -0.00021 0.01274 -0.00842 0.00430 2.12432 A3 2.05053 0.00044 -0.00371 0.00345 -0.00025 2.05028 A4 2.14839 -0.00140 -0.00104 -0.00586 -0.00699 2.14140 A5 2.10156 0.00080 0.01066 0.00062 0.01106 2.11262 A6 2.02553 0.00057 -0.01158 0.00753 -0.00418 2.02135 A7 2.02065 0.00134 0.00419 0.00024 0.00427 2.02491 A8 2.12148 -0.00274 -0.00037 -0.01070 -0.01137 2.11011 A9 2.13703 0.00147 -0.00427 0.01435 0.00978 2.14682 A10 2.04026 -0.00018 -0.00217 0.00085 -0.00268 2.03758 A11 2.13008 0.00215 0.00585 0.01760 0.02264 2.15272 A12 1.75917 -0.00273 -0.00413 -0.00884 -0.01375 1.74542 A13 2.11162 -0.00191 -0.00392 -0.01800 -0.01982 2.09180 A14 1.84320 0.00101 0.02251 0.03024 0.05246 1.89565 A15 2.13385 -0.00036 -0.00038 -0.00519 -0.00640 2.12744 A16 2.00002 0.00244 -0.00736 0.02395 0.01681 2.01683 A17 2.13256 -0.00196 0.00364 -0.01920 -0.01631 2.11624 A18 1.75943 -0.00204 -0.01625 -0.01186 -0.03024 1.72919 A19 1.71472 0.00143 -0.00503 -0.01282 -0.01776 1.69695 A20 2.08060 0.00062 0.00104 0.00115 0.00159 2.08219 A21 2.06515 0.00046 -0.00797 0.00837 0.00042 2.06557 A22 2.13612 -0.00114 0.00659 -0.01054 -0.00386 2.13226 A23 2.12920 0.00297 0.00788 0.01846 0.02265 2.15185 A24 2.21680 -0.00531 -0.01520 -0.02775 -0.04664 2.17016 A25 1.93708 0.00234 0.01741 0.00695 0.02066 1.95774 A26 2.22192 -0.00539 -0.00265 -0.03471 -0.04165 2.18027 A27 2.12101 0.00294 0.00932 0.01908 0.02411 2.14513 A28 1.93862 0.00252 0.01109 0.01227 0.01907 1.95769 A29 1.88927 -0.00054 0.01987 -0.00251 0.01664 1.90591 A30 2.19079 -0.00149 -0.00910 -0.01122 -0.01897 2.17182 A31 2.29257 0.00517 0.04125 0.01981 0.06106 2.35363 D1 0.14751 0.00060 0.02161 0.00555 0.02728 0.17480 D2 -3.13250 0.00036 -0.00041 0.02665 0.02604 -3.10646 D3 -3.00758 -0.00037 0.01709 -0.02602 -0.00903 -3.01661 D4 -0.00440 -0.00061 -0.00493 -0.00492 -0.01028 -0.01468 D5 0.06525 0.00008 0.00867 0.00379 0.01221 0.07747 D6 -3.13020 -0.00096 0.00021 -0.01739 -0.01754 3.13545 D7 -3.06336 0.00101 0.01299 0.03423 0.04700 -3.01637 D8 0.02437 -0.00003 0.00453 0.01305 0.01724 0.04161 D9 -0.18812 -0.00091 -0.02561 0.00507 -0.02082 -0.20894 D10 3.04755 -0.00196 -0.01981 -0.04117 -0.06084 2.98672 D11 3.08632 -0.00070 -0.00550 -0.01473 -0.02078 3.06554 D12 0.03880 -0.00175 0.00030 -0.06097 -0.06080 -0.02200 D13 0.03139 0.00046 0.00018 -0.02201 -0.02229 0.00911 D14 -3.05739 -0.00078 0.00631 -0.03105 -0.02474 -3.08214 D15 -1.02827 -0.00051 0.03474 0.01013 0.04518 -0.98308 D16 3.07798 0.00127 -0.00546 0.02319 0.01740 3.09538 D17 -0.01080 0.00003 0.00067 0.01415 0.01495 0.00414 D18 2.01833 0.00030 0.02909 0.05533 0.08487 2.10320 D19 0.15859 -0.00354 -0.07185 -0.14899 -0.22081 -0.06222 D20 -2.96529 -0.00270 -0.17561 0.03335 -0.14249 -3.10779 D21 -2.88260 -0.00463 -0.06608 -0.19745 -0.26329 3.13730 D22 0.27671 -0.00380 -0.16983 -0.01511 -0.18497 0.09174 D23 0.17181 0.00034 0.02949 0.03252 0.06251 0.23432 D24 3.12154 0.00076 0.00157 0.02807 0.02976 -3.13188 D25 -3.02199 0.00169 0.02366 0.04260 0.06622 -2.95577 D26 -0.07226 0.00211 -0.00426 0.03815 0.03347 -0.03879 D27 -0.38098 0.00428 0.14813 0.12265 0.27137 -0.10961 D28 2.82748 0.00284 0.02894 0.19106 0.22055 3.04803 D29 2.81554 0.00294 0.15446 0.11263 0.26828 3.08383 D30 -0.25918 0.00150 0.03526 0.18104 0.21746 -0.04172 D31 -2.36793 0.00580 0.13290 0.09961 0.23078 -2.13715 D32 0.84053 0.00436 0.01371 0.16802 0.17996 1.02049 D33 -0.15007 0.00193 0.02961 0.01919 0.05033 -0.09974 D34 2.08192 0.00347 0.04401 0.04860 0.09453 2.17645 D35 -0.22467 -0.00065 -0.03487 -0.02318 -0.05855 -0.28323 D36 2.97307 0.00038 -0.02575 -0.00172 -0.02777 2.94530 D37 3.12326 -0.00160 -0.00404 -0.02321 -0.02763 3.09563 D38 0.03781 -0.00057 0.00509 -0.00175 0.00316 0.04097 D39 1.25543 -0.00115 0.01250 0.00879 0.02088 1.27631 D40 -1.83002 -0.00012 0.02162 0.03024 0.05167 -1.77835 D41 -0.78190 -0.00158 0.02122 0.00209 0.02279 -0.75911 D42 -2.96607 0.00066 0.02457 0.03053 0.05398 -2.91209 D43 2.19734 0.00020 0.03554 0.06783 0.10148 2.29882 D44 1.46162 0.00353 0.04209 0.07732 0.12130 1.58292 Item Value Threshold Converged? Maximum Force 0.013561 0.000450 NO RMS Force 0.003315 0.000300 NO Maximum Displacement 0.517985 0.001800 NO RMS Displacement 0.101475 0.001200 NO Predicted change in Energy=-9.767502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.036525 -1.123699 -0.059084 2 6 0 1.814157 -1.673518 -0.267981 3 6 0 0.662101 -0.892274 -0.752025 4 6 0 0.825815 0.590561 -0.740920 5 6 0 2.130298 1.116359 -0.256888 6 6 0 3.218580 0.309067 -0.097794 7 1 0 -0.602958 -2.575634 -1.128393 8 1 0 3.906590 -1.735641 0.188647 9 1 0 1.664708 -2.753511 -0.207655 10 6 0 -0.480223 -1.499852 -1.114919 11 6 0 -0.152481 1.444231 -1.087066 12 1 0 2.225758 2.204887 -0.247995 13 1 0 4.212040 0.707169 0.080487 14 1 0 -1.105955 1.156090 -1.493788 15 8 0 2.030347 -1.031487 3.126838 16 8 0 1.344657 0.924961 1.513453 17 16 0 1.221092 -0.316720 2.214022 18 1 0 -1.342925 -0.987989 -1.503228 19 1 0 -0.054597 2.521548 -0.996255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356512 0.000000 3 C 2.484273 1.473728 0.000000 4 C 2.879379 2.515262 1.491886 0.000000 5 C 2.424507 2.807754 2.536803 1.487422 0.000000 6 C 1.444805 2.435572 2.899453 2.493627 1.364328 7 H 4.061696 2.719662 2.139095 3.495185 4.675577 8 H 1.092180 2.142579 3.481787 3.970703 3.389339 9 H 2.135472 1.091951 2.183062 3.488685 3.898088 10 C 3.691042 2.451865 1.343781 2.493078 3.794153 11 C 4.221466 3.776099 2.497009 1.343739 2.451077 12 H 3.431110 3.900236 3.505920 2.192911 1.092742 13 H 2.180228 3.396903 3.981628 3.486377 2.148234 14 H 4.941250 4.246921 2.805714 2.149039 3.464799 15 O 3.342305 3.461754 4.115466 4.363655 4.009095 16 O 3.087442 3.185284 2.983390 2.337352 1.946271 17 S 3.018945 2.890150 3.072648 3.116261 2.997627 18 H 4.613410 3.458749 2.143267 2.788614 4.247931 19 H 4.870436 4.649860 3.496782 2.137530 2.700923 6 7 8 9 10 6 C 0.000000 7 H 4.897733 0.000000 8 H 2.176290 4.772442 0.000000 9 H 3.435981 2.453917 2.493822 0.000000 10 C 4.241212 1.082845 4.582467 2.644904 0.000000 11 C 3.692061 4.045238 5.311788 4.657958 2.962400 12 H 2.145318 5.624065 4.306230 4.990201 4.668937 13 H 1.085003 5.951672 2.464208 4.306766 5.321397 14 H 4.622538 3.783158 6.026467 4.961420 2.754834 15 O 3.688798 5.236953 3.556556 3.770663 4.951245 16 O 2.546965 4.798616 3.923954 4.073794 4.014753 17 S 3.118663 4.427368 3.650669 3.463995 3.921240 18 H 4.946204 1.791276 5.565863 3.720407 1.075659 19 H 4.051666 5.128297 5.934531 5.603940 4.045602 11 12 13 14 15 11 C 0.000000 12 H 2.634133 0.000000 13 H 4.577717 2.509259 0.000000 14 H 1.075900 3.708407 5.564256 0.000000 15 O 5.352654 4.679936 4.130734 5.997672 0.000000 16 O 3.045285 2.348882 3.212898 3.886183 2.626951 17 S 3.985578 3.664612 3.813934 4.618676 1.413867 18 H 2.739716 4.950309 6.019913 2.157155 5.728731 19 H 1.085560 2.420781 4.759783 1.793703 5.828460 16 17 18 19 16 O 0.000000 17 S 1.431026 0.000000 18 H 4.470217 4.565384 0.000000 19 H 3.287192 4.470908 3.772753 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433469 -0.738813 1.767271 2 6 0 0.221427 -1.467396 0.828974 3 6 0 1.290271 -0.902935 -0.014132 4 6 0 1.433974 0.581666 0.018038 5 6 0 0.496697 1.325897 0.901246 6 6 0 -0.262115 0.693818 1.842559 7 1 0 1.937241 -2.771561 -0.829850 8 1 0 -1.140708 -1.198800 2.460872 9 1 0 0.070502 -2.545745 0.746854 10 6 0 2.034942 -1.693406 -0.805566 11 6 0 2.313937 1.255143 -0.742046 12 1 0 0.612785 2.412454 0.902755 13 1 0 -0.809323 1.238787 2.604664 14 1 0 3.060226 0.800521 -1.369686 15 8 0 -2.755921 -0.457308 -0.619771 16 8 0 -0.728059 1.212567 -0.607099 17 16 0 -1.477185 0.044033 -0.955197 18 1 0 2.846750 -1.345467 -1.419527 19 1 0 2.355346 2.339380 -0.776031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4248154 0.8945649 0.8719374 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9402238894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998658 -0.049906 -0.010041 -0.009508 Ang= -5.94 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) = 0.947995568731E-02 A.U. after 16 cycles NFock= 15 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 -0.000761698 0.002013604 -0.000856972 2 6 0.000284888 -0.001777940 -0.003400461 3 6 -0.000167968 0.002687079 0.005072260 4 6 -0.004973913 -0.001822485 -0.003797802 5 6 0.006774950 0.001986924 -0.022548243 6 6 0.001164024 -0.002896950 -0.001347106 7 1 0.000169147 0.001538472 0.001860455 8 1 -0.001010701 0.000034032 -0.000025145 9 1 0.000307908 0.001202221 0.001221196 10 6 0.004226111 -0.002589903 -0.005527631 11 6 0.003420717 0.002243915 -0.002292856 12 1 0.000312452 0.000027870 0.002611365 13 1 -0.000452048 0.000394088 0.000266028 14 1 -0.001308801 -0.002068508 0.001051899 15 8 -0.000647608 0.001139341 -0.000217956 16 8 -0.005550506 0.001604574 0.026482722 17 16 -0.001063933 -0.003417720 0.001136299 18 1 -0.001343224 0.001783775 0.001314492 19 1 0.000620203 -0.002082388 -0.001002544 ------------------------------------------------------------------- Cartesian Forces: Max 0.026482722 RMS 0.005180884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017664753 RMS 0.002426995 Search for a local minimum. Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.84D-03 DEPred=-9.77D-03 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 2.4000D+00 2.3977D+00 Trust test= 9.05D-01 RLast= 7.99D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00761 0.00827 0.01339 0.01521 0.01560 Eigenvalues --- 0.01715 0.01981 0.02119 0.02124 0.02137 Eigenvalues --- 0.02195 0.02487 0.03377 0.03573 0.04412 Eigenvalues --- 0.06022 0.11706 0.15588 0.15892 0.15914 Eigenvalues --- 0.15956 0.15996 0.16013 0.16179 0.17114 Eigenvalues --- 0.20568 0.20886 0.21737 0.23022 0.23730 Eigenvalues --- 0.25038 0.31157 0.32556 0.32688 0.32936 Eigenvalues --- 0.33051 0.33415 0.34874 0.34905 0.34996 Eigenvalues --- 0.35018 0.36885 0.40326 0.43477 0.43946 Eigenvalues --- 0.45112 0.46180 0.73533 0.884531000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.48681938D-03 EMin= 7.60788593D-03 Quartic linear search produced a step of 0.23522. Iteration 1 RMS(Cart)= 0.04406082 RMS(Int)= 0.00238093 Iteration 2 RMS(Cart)= 0.00207816 RMS(Int)= 0.00135719 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00135718 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135718 Iteration 1 RMS(Cart)= 0.00007161 RMS(Int)= 0.00002794 Iteration 2 RMS(Cart)= 0.00001761 RMS(Int)= 0.00003047 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00003193 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00003238 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00003250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56344 -0.00195 0.00231 -0.00393 -0.00160 2.56183 R2 2.73029 -0.00240 0.00167 -0.00801 -0.00642 2.72387 R3 2.06392 -0.00083 -0.00026 -0.00279 -0.00305 2.06087 R4 2.78494 -0.00190 0.00283 -0.00523 -0.00236 2.78259 R5 2.06349 -0.00116 0.00042 -0.00358 -0.00317 2.06032 R6 5.46159 0.00193 0.00000 0.00000 0.00000 5.46159 R7 2.81926 -0.00348 0.00013 -0.01543 -0.01528 2.80398 R8 2.53938 -0.00229 0.00491 -0.00549 -0.00058 2.53879 R9 2.81082 -0.00036 0.00013 -0.00726 -0.00679 2.80403 R10 2.53930 -0.00262 0.00407 -0.00701 -0.00294 2.53636 R11 4.41696 0.00919 0.04655 0.06460 0.11024 4.52719 R12 2.57821 0.00049 0.00191 0.00366 0.00546 2.58367 R13 2.06498 0.00008 0.00120 0.00023 0.00143 2.06641 R14 3.67792 0.01766 0.00000 0.00000 0.00000 3.67792 R15 2.05036 -0.00023 0.00035 -0.00068 -0.00034 2.05002 R16 2.04628 -0.00157 -0.00176 -0.00545 -0.00721 2.03907 R17 2.03270 0.00145 0.00159 0.00725 0.00884 2.04154 R18 2.03316 0.00132 0.00148 0.00688 0.00836 2.04151 R19 2.05141 -0.00209 -0.00110 -0.00629 -0.00739 2.04402 R20 2.67182 -0.00109 -0.00244 -0.00228 -0.00472 2.66710 R21 2.70425 0.00251 0.00192 0.01079 0.01271 2.71696 A1 2.10756 0.00048 -0.00117 -0.00088 -0.00221 2.10536 A2 2.12432 -0.00082 0.00101 -0.00271 -0.00184 2.12247 A3 2.05028 0.00031 -0.00006 0.00285 0.00265 2.05293 A4 2.14140 -0.00069 -0.00164 -0.00485 -0.00639 2.13501 A5 2.11262 -0.00024 0.00260 0.00156 0.00403 2.11666 A6 2.02135 0.00093 -0.00098 0.00553 0.00442 2.02577 A7 2.02491 0.00146 0.00100 0.00721 0.00794 2.03285 A8 2.11011 -0.00037 -0.00267 -0.00120 -0.00441 2.10570 A9 2.14682 -0.00105 0.00230 -0.00396 -0.00219 2.14463 A10 2.03758 -0.00062 -0.00063 -0.00306 -0.00414 2.03344 A11 2.15272 -0.00006 0.00533 0.00209 0.00701 2.15972 A12 1.74542 -0.00204 -0.00324 -0.00994 -0.01348 1.73194 A13 2.09180 0.00077 -0.00466 0.00139 -0.00247 2.08933 A14 1.89565 0.00031 0.01234 0.03102 0.04330 1.93895 A15 2.12744 -0.00050 -0.00151 -0.00454 -0.00647 2.12097 A16 2.01683 0.00166 0.00396 0.01271 0.01717 2.03401 A17 2.11624 -0.00089 -0.00384 -0.00826 -0.01236 2.10388 A18 1.72919 0.00028 -0.00711 -0.00429 -0.01210 1.71709 A19 1.69695 0.00044 -0.00418 -0.02256 -0.02719 1.66976 A20 2.08219 -0.00014 0.00037 -0.00040 -0.00033 2.08186 A21 2.06557 0.00052 0.00010 0.00237 0.00239 2.06796 A22 2.13226 -0.00044 -0.00091 -0.00341 -0.00436 2.12790 A23 2.15185 -0.00003 0.00533 0.00804 0.00592 2.15777 A24 2.17016 -0.00092 -0.01097 -0.00832 -0.02674 2.14342 A25 1.95774 0.00115 0.00486 0.01889 0.01624 1.97398 A26 2.18027 -0.00198 -0.00980 -0.02009 -0.02997 2.15030 A27 2.14513 0.00053 0.00567 0.00609 0.01168 2.15681 A28 1.95769 0.00145 0.00449 0.01376 0.01817 1.97586 A29 1.90591 -0.00134 0.00391 -0.02340 -0.01888 1.88703 A30 2.17182 -0.00168 -0.00446 0.00535 0.00083 2.17266 A31 2.35363 -0.00103 0.01436 0.00219 0.01656 2.37019 D1 0.17480 0.00017 0.00642 0.00810 0.01462 0.18942 D2 -3.10646 0.00023 0.00612 0.02845 0.03465 -3.07181 D3 -3.01661 -0.00023 -0.00212 -0.00995 -0.01207 -3.02867 D4 -0.01468 -0.00016 -0.00242 0.01040 0.00797 -0.00671 D5 0.07747 -0.00005 0.00287 0.00227 0.00510 0.08257 D6 3.13545 -0.00082 -0.00412 -0.01694 -0.02129 3.11416 D7 -3.01637 0.00036 0.01105 0.01973 0.03087 -2.98550 D8 0.04161 -0.00041 0.00406 0.00052 0.00447 0.04609 D9 -0.20894 -0.00067 -0.00490 0.00206 -0.00282 -0.21176 D10 2.98672 -0.00147 -0.01431 -0.03881 -0.05313 2.93358 D11 3.06554 -0.00066 -0.00489 -0.01706 -0.02191 3.04363 D12 -0.02200 -0.00146 -0.01430 -0.05793 -0.07221 -0.09421 D13 0.00911 0.00081 -0.00524 -0.02233 -0.02784 -0.01873 D14 -3.08214 -0.00116 -0.00582 -0.03203 -0.03800 -3.12013 D15 -0.98308 -0.00254 0.01063 0.00198 0.01261 -0.97047 D16 3.09538 0.00165 0.00409 0.01959 0.02363 3.11902 D17 0.00414 -0.00031 0.00352 0.00989 0.01347 0.01762 D18 2.10320 -0.00169 0.01996 0.04390 0.06408 2.16728 D19 -0.06222 0.00192 -0.05194 0.18631 0.13384 0.07162 D20 -3.10779 -0.00108 -0.03352 -0.07419 -0.10740 3.06800 D21 3.13730 0.00099 -0.06193 0.14215 0.07991 -3.06597 D22 0.09174 -0.00201 -0.04351 -0.11835 -0.16133 -0.06959 D23 0.23432 -0.00071 0.01470 0.03438 0.04923 0.28355 D24 -3.13188 0.00053 0.00700 0.03299 0.03979 -3.09209 D25 -2.95577 0.00116 0.01558 0.04375 0.05925 -2.89652 D26 -0.03879 0.00240 0.00787 0.04236 0.04981 0.01102 D27 -0.10961 0.00067 0.06383 0.04543 0.10961 -0.00001 D28 3.04803 0.00042 0.05188 0.06556 0.11778 -3.11738 D29 3.08383 -0.00131 0.06310 0.03556 0.09917 -3.10018 D30 -0.04172 -0.00157 0.05115 0.05569 0.10735 0.06563 D31 -2.13715 0.00326 0.05428 0.02986 0.08329 -2.05386 D32 1.02049 0.00300 0.04233 0.04999 0.09146 1.11195 D33 -0.09974 0.00054 0.01184 -0.03596 -0.02368 -0.12342 D34 2.17645 -0.00057 0.02223 -0.02331 -0.00040 2.17605 D35 -0.28323 0.00029 -0.01377 -0.02464 -0.03855 -0.32178 D36 2.94530 0.00105 -0.00653 -0.00495 -0.01156 2.93375 D37 3.09563 -0.00135 -0.00650 -0.02585 -0.03251 3.06312 D38 0.04097 -0.00059 0.00074 -0.00616 -0.00552 0.03546 D39 1.27631 -0.00179 0.00491 0.00700 0.01169 1.28800 D40 -1.77835 -0.00104 0.01215 0.02668 0.03869 -1.73966 D41 -0.75911 -0.00126 0.00536 -0.06135 -0.05615 -0.81526 D42 -2.91209 -0.00052 0.01270 -0.04542 -0.03356 -2.94564 D43 2.29882 -0.00080 0.02387 0.01685 0.04034 2.33917 D44 1.58292 0.00205 0.02853 0.04799 0.07690 1.65982 Item Value Threshold Converged? Maximum Force 0.004326 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.278867 0.001800 NO RMS Displacement 0.043982 0.001200 NO Predicted change in Energy=-1.711852D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.036894 -1.112172 -0.078998 2 6 0 1.814682 -1.665755 -0.272815 3 6 0 0.662288 -0.882853 -0.749526 4 6 0 0.818146 0.592736 -0.746072 5 6 0 2.108905 1.121156 -0.239651 6 6 0 3.208201 0.318690 -0.109703 7 1 0 -0.613174 -2.563453 -1.101317 8 1 0 3.906194 -1.720213 0.173851 9 1 0 1.660804 -2.741790 -0.188126 10 6 0 -0.461355 -1.496585 -1.156558 11 6 0 -0.146120 1.445170 -1.126874 12 1 0 2.206402 2.209251 -0.191896 13 1 0 4.196671 0.725520 0.075387 14 1 0 -1.119137 1.123340 -1.468574 15 8 0 2.010071 -1.098172 3.151626 16 8 0 1.391822 0.913278 1.557722 17 16 0 1.244431 -0.346544 2.234667 18 1 0 -1.349921 -0.956628 -1.449862 19 1 0 -0.022274 2.519569 -1.143824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355663 0.000000 3 C 2.478093 1.472481 0.000000 4 C 2.876551 2.513532 1.483802 0.000000 5 C 2.423784 2.802596 2.523634 1.483830 0.000000 6 C 1.441408 2.430335 2.886997 2.488460 1.367220 7 H 4.058860 2.717859 2.138919 3.483734 4.661387 8 H 1.090564 2.139369 3.475158 3.966363 3.387420 9 H 2.135694 1.090276 2.183541 3.484314 3.889191 10 C 3.680578 2.447440 1.343472 2.484126 3.781471 11 C 4.215403 3.775184 2.493111 1.342185 2.444849 12 H 3.425538 3.895595 3.500906 2.201701 1.093497 13 H 2.178539 3.393128 3.969787 3.479492 2.148149 14 H 4.919455 4.220923 2.777646 2.134623 3.454058 15 O 3.389911 3.476654 4.133022 4.412699 4.054127 16 O 3.080189 3.190782 3.013586 2.395687 1.946271 17 S 3.025253 2.890150 3.087382 3.154168 3.003949 18 H 4.598653 3.450074 2.131877 2.756150 4.212515 19 H 4.866406 4.652957 3.492932 2.139439 2.704628 6 7 8 9 10 6 C 0.000000 7 H 4.888042 0.000000 8 H 2.173643 4.770932 0.000000 9 H 3.430325 2.456969 2.493275 0.000000 10 C 4.225727 1.079031 4.571158 2.644231 0.000000 11 C 3.681720 4.035820 5.304035 4.655841 2.958745 12 H 2.141162 5.617451 4.296947 4.981014 4.666981 13 H 1.084824 5.944458 2.464890 4.303755 5.305907 14 H 4.606501 3.739428 6.003108 4.930198 2.719198 15 O 3.752237 5.207301 3.584601 3.738638 4.982683 16 O 2.536351 4.814369 3.895182 4.059540 4.075416 17 S 3.129697 4.415220 3.635782 3.432273 3.966448 18 H 4.919242 1.801712 5.553940 3.720652 1.080338 19 H 4.043420 5.117429 5.928312 5.606070 4.040105 11 12 13 14 15 11 C 0.000000 12 H 2.644308 0.000000 13 H 4.563240 2.496812 0.000000 14 H 1.080322 3.724019 5.549766 0.000000 15 O 5.424325 4.707094 4.191697 6.006106 0.000000 16 O 3.139304 2.324704 3.178010 3.937957 2.639828 17 S 4.055099 3.653175 3.811500 4.632603 1.411369 18 H 2.705936 4.924703 5.993388 2.092816 5.699410 19 H 1.081647 2.443248 4.743900 1.805001 5.972384 16 17 18 19 16 O 0.000000 17 S 1.437752 0.000000 18 H 4.478757 4.547375 0.000000 19 H 3.446475 4.607966 3.733665 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392529 -0.575121 1.828611 2 6 0 0.222548 -1.387859 0.934764 3 6 0 1.281322 -0.906709 0.031607 4 6 0 1.457938 0.563919 -0.056305 5 6 0 0.532674 1.391800 0.756253 6 6 0 -0.200084 0.852441 1.776766 7 1 0 1.869651 -2.841315 -0.665634 8 1 0 -1.099949 -0.963691 2.562027 9 1 0 0.034485 -2.461732 0.923322 10 6 0 2.031094 -1.774433 -0.668260 11 6 0 2.361097 1.160220 -0.850149 12 1 0 0.630682 2.476202 0.655247 13 1 0 -0.729413 1.472203 2.492691 14 1 0 3.036114 0.613899 -1.492785 15 8 0 -2.789454 -0.517705 -0.567834 16 8 0 -0.773056 1.182889 -0.671822 17 16 0 -1.517461 -0.020918 -0.924486 18 1 0 2.771226 -1.459514 -1.389481 19 1 0 2.502314 2.231625 -0.896086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4352869 0.8824257 0.8569302 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4441897664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999106 0.041286 -0.007914 0.004444 Ang= 4.85 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) = 0.869778549287E-02 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 -0.000050992 0.000927783 0.000433162 2 6 -0.000480447 -0.001667227 -0.001875386 3 6 0.000661847 -0.002911406 0.000503029 4 6 -0.001916443 0.002786371 -0.000307508 5 6 0.011732495 0.002470375 -0.022581189 6 6 0.000551939 -0.000176100 -0.000454600 7 1 0.001553041 -0.000078121 -0.003749909 8 1 0.000077209 -0.000433512 -0.000532114 9 1 0.000393244 0.000454045 0.000346516 10 6 -0.004216066 0.001702652 0.009945869 11 6 -0.000411884 -0.000667579 -0.003613105 12 1 -0.000920159 -0.000222507 0.001693911 13 1 -0.000172595 0.000332605 0.000063963 14 1 -0.000086092 0.000491138 -0.000789744 15 8 0.000739033 0.000726271 0.000541013 16 8 -0.005830404 -0.004862996 0.027015780 17 16 -0.002064113 0.003041697 -0.003924946 18 1 0.000870615 -0.000988768 -0.004154885 19 1 -0.000430229 -0.000924722 0.001440142 ------------------------------------------------------------------- Cartesian Forces: Max 0.027015780 RMS 0.005425508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017006693 RMS 0.002337445 Search for a local minimum. Step number 7 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.82D-04 DEPred=-1.71D-03 R= 4.57D-01 Trust test= 4.57D-01 RLast= 4.35D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00762 0.00954 0.01069 0.01402 0.01580 Eigenvalues --- 0.01877 0.02095 0.02125 0.02139 0.02164 Eigenvalues --- 0.02389 0.02874 0.03432 0.04159 0.04469 Eigenvalues --- 0.05936 0.11539 0.15490 0.15873 0.15942 Eigenvalues --- 0.15966 0.15996 0.16024 0.16246 0.17145 Eigenvalues --- 0.20357 0.20745 0.21674 0.22817 0.23718 Eigenvalues --- 0.25087 0.31760 0.32523 0.32638 0.32900 Eigenvalues --- 0.33001 0.33745 0.34879 0.34898 0.34977 Eigenvalues --- 0.35001 0.36971 0.40240 0.43462 0.43953 Eigenvalues --- 0.45135 0.46321 0.73731 0.884651000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.58005553D-03 EMin= 7.62259696D-03 Quartic linear search produced a step of -0.32950. Iteration 1 RMS(Cart)= 0.02855137 RMS(Int)= 0.00138779 Iteration 2 RMS(Cart)= 0.00139290 RMS(Int)= 0.00040414 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00040413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040413 Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000946 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000992 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56183 0.00066 0.00053 -0.00623 -0.00573 2.55610 R2 2.72387 0.00015 0.00212 -0.00477 -0.00270 2.72116 R3 2.06087 0.00018 0.00101 -0.00215 -0.00114 2.05973 R4 2.78259 -0.00022 0.00078 0.00098 0.00175 2.78434 R5 2.06032 -0.00048 0.00104 -0.00398 -0.00294 2.05738 R6 5.46159 0.00131 0.00000 0.00000 0.00000 5.46159 R7 2.80398 0.00241 0.00503 -0.00330 0.00173 2.80571 R8 2.53879 0.00059 0.00019 -0.00179 -0.00160 2.53719 R9 2.80403 0.00193 0.00224 0.00316 0.00545 2.80948 R10 2.53636 0.00081 0.00097 -0.00497 -0.00400 2.53236 R11 4.52719 0.00668 -0.03632 0.09792 0.06163 4.58882 R12 2.58367 -0.00020 -0.00180 0.00031 -0.00151 2.58216 R13 2.06641 -0.00023 -0.00047 -0.00014 -0.00061 2.06580 R14 3.67792 0.01701 0.00000 0.00000 0.00000 3.67792 R15 2.05002 -0.00002 0.00011 -0.00101 -0.00090 2.04912 R16 2.03907 -0.00033 0.00237 -0.00604 -0.00366 2.03541 R17 2.04154 -0.00008 -0.00291 0.00480 0.00189 2.04343 R18 2.04151 0.00018 -0.00275 0.00521 0.00246 2.04397 R19 2.04402 -0.00099 0.00244 -0.00823 -0.00579 2.03822 R20 2.66710 0.00037 0.00156 -0.00493 -0.00337 2.66373 R21 2.71696 -0.00480 -0.00419 -0.01567 -0.01986 2.69710 A1 2.10536 0.00079 0.00073 0.00107 0.00179 2.10715 A2 2.12247 -0.00077 0.00061 -0.00372 -0.00306 2.11941 A3 2.05293 -0.00001 -0.00087 0.00183 0.00101 2.05394 A4 2.13501 -0.00016 0.00211 -0.00312 -0.00098 2.13403 A5 2.11666 -0.00040 -0.00133 -0.00036 -0.00169 2.11497 A6 2.02577 0.00053 -0.00146 0.00448 0.00302 2.02879 A7 2.03285 -0.00004 -0.00262 0.00284 0.00016 2.03301 A8 2.10570 0.00000 0.00145 -0.00052 0.00085 2.10655 A9 2.14463 0.00004 0.00072 -0.00214 -0.00150 2.14313 A10 2.03344 -0.00051 0.00136 -0.00625 -0.00492 2.02852 A11 2.15972 -0.00049 -0.00231 0.00215 -0.00017 2.15955 A12 1.73194 -0.00170 0.00444 -0.01440 -0.01006 1.72188 A13 2.08933 0.00107 0.00081 0.00461 0.00543 2.09476 A14 1.93895 -0.00009 -0.01427 0.04687 0.03263 1.97158 A15 2.12097 0.00029 0.00213 -0.00453 -0.00240 2.11858 A16 2.03401 0.00014 -0.00566 0.00897 0.00335 2.03736 A17 2.10388 -0.00008 0.00407 -0.00545 -0.00139 2.10249 A18 1.71709 0.00122 0.00399 -0.00739 -0.00345 1.71364 A19 1.66976 0.00062 0.00896 -0.02918 -0.02001 1.64975 A20 2.08186 -0.00015 0.00011 -0.00182 -0.00173 2.08013 A21 2.06796 0.00035 -0.00079 0.00278 0.00202 2.06997 A22 2.12790 -0.00024 0.00144 -0.00298 -0.00151 2.12639 A23 2.15777 -0.00047 -0.00195 0.00302 -0.00092 2.15685 A24 2.14342 0.00188 0.00881 0.00140 0.00823 2.15165 A25 1.97398 -0.00062 -0.00535 0.00740 0.00007 1.97404 A26 2.15030 0.00093 0.00988 -0.01007 -0.00130 2.14900 A27 2.15681 -0.00063 -0.00385 0.00484 -0.00011 2.15670 A28 1.97586 -0.00029 -0.00599 0.00690 -0.00019 1.97567 A29 1.88703 -0.00172 0.00622 -0.02210 -0.01589 1.87113 A30 2.17266 -0.00215 -0.00027 0.00289 0.00244 2.17509 A31 2.37019 -0.00275 -0.00546 0.00865 0.00320 2.37338 D1 0.18942 0.00010 -0.00482 0.01651 0.01174 0.20115 D2 -3.07181 -0.00019 -0.01142 0.02709 0.01569 -3.05611 D3 -3.02867 0.00016 0.00398 0.00376 0.00774 -3.02094 D4 -0.00671 -0.00012 -0.00262 0.01433 0.01170 0.00499 D5 0.08257 -0.00028 -0.00168 0.00102 -0.00067 0.08190 D6 3.11416 -0.00069 0.00702 -0.01940 -0.01242 3.10174 D7 -2.98550 -0.00031 -0.01017 0.01352 0.00336 -2.98214 D8 0.04609 -0.00072 -0.00147 -0.00690 -0.00839 0.03770 D9 -0.21176 -0.00035 0.00093 -0.00081 0.00011 -0.21165 D10 2.93358 -0.00115 0.01751 -0.05403 -0.03653 2.89706 D11 3.04363 -0.00002 0.00722 -0.01059 -0.00337 3.04026 D12 -0.09421 -0.00082 0.02379 -0.06381 -0.04001 -0.13422 D13 -0.01873 0.00102 0.00917 -0.02982 -0.02056 -0.03929 D14 -3.12013 -0.00094 0.01252 -0.04458 -0.03195 3.13110 D15 -0.97047 -0.00292 -0.00416 0.00740 0.00325 -0.96722 D16 3.11902 0.00183 -0.00779 0.02471 0.01693 3.13594 D17 0.01762 -0.00013 -0.00444 0.00994 0.00553 0.02315 D18 2.16728 -0.00211 -0.02112 0.06193 0.04073 2.20801 D19 0.07162 -0.00305 -0.04410 -0.04172 -0.08577 -0.01415 D20 3.06800 0.00405 0.03539 0.06528 0.10066 -3.11452 D21 -3.06597 -0.00389 -0.02633 -0.09847 -0.12479 3.09242 D22 -0.06959 0.00320 0.05316 0.00854 0.06164 -0.00795 D23 0.28355 -0.00125 -0.01622 0.04841 0.03216 0.31571 D24 -3.09209 0.00043 -0.01311 0.04300 0.02994 -3.06215 D25 -2.89652 0.00059 -0.01952 0.06250 0.04298 -2.85354 D26 0.01102 0.00228 -0.01641 0.05709 0.04076 0.05178 D27 -0.00001 -0.00071 -0.03612 0.09159 0.05542 0.05542 D28 -3.11738 -0.00114 -0.03881 0.00094 -0.03789 3.12792 D29 -3.10018 -0.00269 -0.03268 0.07661 0.04384 -3.05634 D30 0.06563 -0.00312 -0.03537 -0.01404 -0.04946 0.01617 D31 -2.05386 0.00221 -0.02744 0.06575 0.03839 -2.01547 D32 1.11195 0.00178 -0.03014 -0.02490 -0.05491 1.05704 D33 -0.12342 0.00092 0.00780 -0.03275 -0.02482 -0.14824 D34 2.17605 -0.00086 0.00013 -0.01334 -0.01310 2.16295 D35 -0.32178 0.00090 0.01270 -0.03475 -0.02204 -0.34382 D36 2.93375 0.00128 0.00381 -0.01398 -0.01013 2.92362 D37 3.06312 -0.00088 0.01071 -0.03102 -0.02036 3.04276 D38 0.03546 -0.00050 0.00182 -0.01025 -0.00844 0.02701 D39 1.28800 -0.00237 -0.00385 0.00994 0.00598 1.29398 D40 -1.73966 -0.00198 -0.01275 0.03072 0.01790 -1.72177 D41 -0.81526 -0.00071 0.01850 -0.06387 -0.04546 -0.86072 D42 -2.94564 -0.00104 0.01106 -0.04981 -0.03882 -2.98446 D43 2.33917 -0.00032 -0.01329 0.04706 0.03367 2.37284 D44 1.65982 0.00108 -0.02534 0.08171 0.05647 1.71629 Item Value Threshold Converged? Maximum Force 0.004771 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.129271 0.001800 NO RMS Displacement 0.028550 0.001200 NO Predicted change in Energy=-1.112397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.030277 -1.113295 -0.089274 2 6 0 1.805688 -1.663983 -0.252782 3 6 0 0.647275 -0.881863 -0.718935 4 6 0 0.809152 0.593880 -0.737871 5 6 0 2.105736 1.119095 -0.234547 6 6 0 3.205640 0.315458 -0.127374 7 1 0 -0.586001 -2.566570 -1.169724 8 1 0 3.901102 -1.724176 0.148421 9 1 0 1.651314 -2.736513 -0.147138 10 6 0 -0.471067 -1.496132 -1.136812 11 6 0 -0.145079 1.442024 -1.145143 12 1 0 2.205291 2.205965 -0.172682 13 1 0 4.196137 0.721645 0.045084 14 1 0 -1.132358 1.119999 -1.447613 15 8 0 1.993941 -1.095803 3.177304 16 8 0 1.440435 0.922138 1.583845 17 16 0 1.260942 -0.326819 2.250858 18 1 0 -1.335875 -0.964848 -1.509819 19 1 0 -0.029020 2.514342 -1.146344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352631 0.000000 3 C 2.475627 1.473408 0.000000 4 C 2.875503 2.515222 1.484716 0.000000 5 C 2.420629 2.799266 2.523009 1.486713 0.000000 6 C 1.439978 2.427711 2.885958 2.488651 1.366422 7 H 4.044360 2.715810 2.135983 3.481580 4.658770 8 H 1.089960 2.134326 3.471194 3.964727 3.384405 9 H 2.130663 1.088721 2.185125 3.485645 3.883279 10 C 3.674685 2.448121 1.342624 2.483197 3.780663 11 C 4.210392 3.774796 2.491973 1.340066 2.449416 12 H 3.421264 3.891349 3.501498 2.206232 1.093172 13 H 2.178138 3.390309 3.968549 3.478650 2.146144 14 H 4.915303 4.220224 2.775881 2.133071 3.457858 15 O 3.427073 3.481918 4.127948 4.425760 4.069275 16 O 3.077322 3.192904 3.030894 2.428299 1.946270 17 S 3.037319 2.890151 3.082910 3.159795 2.996929 18 H 4.593829 3.455192 2.136649 2.761644 4.220643 19 H 4.861733 4.650055 3.489164 2.134843 2.708371 6 7 8 9 10 6 C 0.000000 7 H 4.875359 0.000000 8 H 2.172519 4.751971 0.000000 9 H 3.425033 2.465794 2.484699 0.000000 10 C 4.221256 1.077094 4.562861 2.650000 0.000000 11 C 3.678631 4.032846 5.298086 4.656524 2.956197 12 H 2.139339 5.618052 4.292423 4.973493 4.668829 13 H 1.084349 5.929331 2.465718 4.297898 5.300774 14 H 4.605273 3.737180 5.997697 4.930796 2.716255 15 O 3.792199 5.264590 3.634040 3.723068 4.984789 16 O 2.532248 4.884637 3.888227 4.052962 4.111429 17 S 3.138528 4.486432 3.652848 3.421901 3.980384 18 H 4.916879 1.800969 5.545473 3.730817 1.081337 19 H 4.041834 5.111404 5.923455 5.602983 4.034774 11 12 13 14 15 11 C 0.000000 12 H 2.655848 0.000000 13 H 4.558700 2.492809 0.000000 14 H 1.081622 3.734257 5.547944 0.000000 15 O 5.449727 4.708370 4.238348 6.006112 0.000000 16 O 3.198674 2.306210 3.162575 3.980973 2.630127 17 S 4.079035 3.630473 3.818388 4.636794 1.409583 18 H 2.709984 4.937798 5.988751 2.095680 5.750995 19 H 1.078581 2.456677 4.741858 1.803417 5.984935 16 17 18 19 16 O 0.000000 17 S 1.427242 0.000000 18 H 4.565016 4.614460 0.000000 19 H 3.485447 4.612720 3.734267 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356683 -0.563361 1.839932 2 6 0 0.233924 -1.378105 0.936058 3 6 0 1.276515 -0.901496 0.010436 4 6 0 1.458309 0.569181 -0.081440 5 6 0 0.531260 1.397941 0.733454 6 6 0 -0.171293 0.863216 1.776333 7 1 0 1.944356 -2.841590 -0.583236 8 1 0 -1.044247 -0.951627 2.591276 9 1 0 0.036421 -2.448735 0.928581 10 6 0 2.035984 -1.772200 -0.673465 11 6 0 2.370302 1.158672 -0.866644 12 1 0 0.606567 2.481934 0.613811 13 1 0 -0.690875 1.486753 2.495395 14 1 0 3.017077 0.608935 -1.537001 15 8 0 -2.795703 -0.550846 -0.567525 16 8 0 -0.820924 1.184381 -0.650004 17 16 0 -1.532889 -0.025348 -0.908228 18 1 0 2.828076 -1.469297 -1.344382 19 1 0 2.491955 2.227820 -0.940537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4366552 0.8777646 0.8511615 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2148920946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003172 -0.004298 -0.002623 Ang= 0.68 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) = 0.787558927829E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.002971437 0.000858204 0.000743260 2 6 -0.004565484 -0.002112379 -0.001096173 3 6 0.001457109 -0.002163992 -0.000267552 4 6 0.001331741 0.001125458 0.002461814 5 6 0.009503765 0.003124442 -0.024190443 6 6 0.000823762 0.000617387 0.000065442 7 1 -0.000454052 -0.000818843 0.001026534 8 1 0.000703725 -0.000529912 -0.000404599 9 1 -0.000132761 -0.000409643 0.000079689 10 6 -0.000823856 0.001254225 -0.001849678 11 6 -0.004223511 -0.000300947 0.002500341 12 1 -0.001203213 -0.000007552 0.001032098 13 1 0.000224083 0.000316455 0.000079614 14 1 0.001046059 0.000503640 -0.002936155 15 8 0.001380888 -0.000516106 0.001514313 16 8 -0.005413095 0.002897288 0.021767890 17 16 -0.003292444 -0.003691276 -0.000174225 18 1 0.000223009 -0.000778714 0.000541780 19 1 0.000442836 0.000632267 -0.000893949 ------------------------------------------------------------------- Cartesian Forces: Max 0.024190443 RMS 0.004825603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017337091 RMS 0.002305484 Search for a local minimum. Step number 8 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -8.22D-04 DEPred=-1.11D-03 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 4.0324D+00 8.4519D-01 Trust test= 7.39D-01 RLast= 2.82D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00711 0.00922 0.01183 0.01358 0.01756 Eigenvalues --- 0.01967 0.02095 0.02131 0.02156 0.02193 Eigenvalues --- 0.02364 0.02608 0.03688 0.04371 0.04428 Eigenvalues --- 0.06097 0.11569 0.15354 0.15847 0.15946 Eigenvalues --- 0.15988 0.16001 0.16048 0.16244 0.17153 Eigenvalues --- 0.19992 0.20594 0.21638 0.22666 0.23731 Eigenvalues --- 0.25085 0.31776 0.32541 0.32694 0.32977 Eigenvalues --- 0.33250 0.34194 0.34879 0.34944 0.34984 Eigenvalues --- 0.35021 0.37304 0.40490 0.43490 0.44656 Eigenvalues --- 0.45235 0.48353 0.74401 0.887101000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.61796959D-04 EMin= 7.10623683D-03 Quartic linear search produced a step of -0.18137. Iteration 1 RMS(Cart)= 0.02811646 RMS(Int)= 0.00080074 Iteration 2 RMS(Cart)= 0.00078630 RMS(Int)= 0.00029648 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00029648 Iteration 1 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55610 0.00442 0.00104 0.00383 0.00485 2.56095 R2 2.72116 0.00165 0.00049 0.00044 0.00090 2.72206 R3 2.05973 0.00077 0.00021 0.00074 0.00095 2.06067 R4 2.78434 -0.00087 -0.00032 -0.00073 -0.00107 2.78327 R5 2.05738 0.00043 0.00053 -0.00130 -0.00076 2.05662 R6 5.46159 0.00145 0.00000 0.00000 0.00000 5.46159 R7 2.80571 0.00247 -0.00031 0.00309 0.00275 2.80846 R8 2.53719 0.00112 0.00029 -0.00004 0.00025 2.53744 R9 2.80948 0.00036 -0.00099 0.00335 0.00243 2.81191 R10 2.53236 0.00288 0.00073 0.00266 0.00338 2.53574 R11 4.58882 0.00543 -0.01118 0.05452 0.04321 4.63203 R12 2.58216 0.00096 0.00027 0.00166 0.00193 2.58409 R13 2.06580 -0.00006 0.00011 -0.00054 -0.00043 2.06537 R14 3.67792 0.01734 0.00000 0.00000 0.00000 3.67792 R15 2.04912 0.00034 0.00016 0.00012 0.00028 2.04940 R16 2.03541 0.00083 0.00066 -0.00110 -0.00044 2.03498 R17 2.04343 -0.00075 -0.00034 0.00032 -0.00002 2.04341 R18 2.04397 -0.00028 -0.00045 0.00185 0.00141 2.04538 R19 2.03822 0.00068 0.00105 -0.00281 -0.00176 2.03646 R20 2.66373 0.00199 0.00061 -0.00069 -0.00008 2.66365 R21 2.69710 0.00451 0.00360 -0.00318 0.00042 2.69752 A1 2.10715 -0.00002 -0.00033 0.00083 0.00046 2.10761 A2 2.11941 -0.00007 0.00056 -0.00208 -0.00151 2.11790 A3 2.05394 0.00010 -0.00018 0.00128 0.00112 2.05506 A4 2.13403 -0.00057 0.00018 -0.00373 -0.00356 2.13047 A5 2.11497 0.00029 0.00031 0.00071 0.00101 2.11598 A6 2.02879 0.00024 -0.00055 0.00270 0.00215 2.03095 A7 2.03301 0.00030 -0.00003 0.00140 0.00137 2.03438 A8 2.10655 -0.00050 -0.00015 -0.00113 -0.00126 2.10529 A9 2.14313 0.00021 0.00027 -0.00079 -0.00049 2.14264 A10 2.02852 0.00034 0.00089 -0.00269 -0.00188 2.02664 A11 2.15955 -0.00036 0.00003 -0.00091 -0.00104 2.15851 A12 1.72188 -0.00141 0.00182 -0.00562 -0.00394 1.71794 A13 2.09476 0.00007 -0.00098 0.00418 0.00325 2.09801 A14 1.97158 -0.00057 -0.00592 0.03545 0.02956 2.00114 A15 2.11858 0.00048 0.00044 -0.00320 -0.00278 2.11580 A16 2.03736 -0.00028 -0.00061 0.00080 0.00026 2.03762 A17 2.10249 0.00018 0.00025 0.00287 0.00307 2.10557 A18 1.71364 0.00101 0.00063 -0.00213 -0.00159 1.71205 A19 1.64975 0.00103 0.00363 -0.02321 -0.01946 1.63029 A20 2.08013 -0.00023 0.00031 -0.00143 -0.00114 2.07898 A21 2.06997 0.00022 -0.00037 0.00247 0.00211 2.07208 A22 2.12639 -0.00002 0.00027 -0.00203 -0.00175 2.12464 A23 2.15685 -0.00037 0.00017 -0.00368 -0.00280 2.15405 A24 2.15165 0.00071 -0.00149 0.00482 0.00404 2.15569 A25 1.97404 -0.00030 -0.00001 -0.00139 -0.00069 1.97335 A26 2.14900 0.00107 0.00024 0.00360 0.00235 2.15136 A27 2.15670 -0.00049 0.00002 0.00014 -0.00132 2.15538 A28 1.97567 -0.00045 0.00003 0.00142 -0.00003 1.97564 A29 1.87113 -0.00147 0.00288 -0.02032 -0.01734 1.85380 A30 2.17509 -0.00196 -0.00044 0.00131 0.00062 2.17572 A31 2.37338 -0.00172 -0.00058 -0.00241 -0.00299 2.37039 D1 0.20115 0.00014 -0.00213 0.01810 0.01599 0.21714 D2 -3.05611 -0.00031 -0.00285 0.01489 0.01207 -3.04404 D3 -3.02094 0.00022 -0.00140 0.01855 0.01713 -3.00380 D4 0.00499 -0.00023 -0.00212 0.01534 0.01321 0.01820 D5 0.08190 -0.00030 0.00012 -0.00370 -0.00360 0.07830 D6 3.10174 -0.00063 0.00225 -0.01282 -0.01063 3.09111 D7 -2.98214 -0.00037 -0.00061 -0.00399 -0.00459 -2.98673 D8 0.03770 -0.00070 0.00152 -0.01311 -0.01161 0.02609 D9 -0.21165 -0.00088 -0.00002 -0.00918 -0.00921 -0.22085 D10 2.89706 -0.00062 0.00662 -0.02672 -0.02008 2.87698 D11 3.04026 -0.00045 0.00061 -0.00603 -0.00542 3.03484 D12 -0.13422 -0.00019 0.00726 -0.02357 -0.01629 -0.15052 D13 -0.03929 0.00174 0.00373 -0.01205 -0.00833 -0.04762 D14 3.13110 -0.00042 0.00580 -0.03514 -0.02928 3.10182 D15 -0.96722 -0.00273 -0.00059 0.00764 0.00708 -0.96014 D16 3.13594 0.00149 -0.00307 0.00590 0.00281 3.13876 D17 0.02315 -0.00067 -0.00100 -0.01719 -0.01814 0.00501 D18 2.20801 -0.00298 -0.00739 0.02559 0.01822 2.22624 D19 -0.01415 0.00081 0.01556 -0.01648 -0.00094 -0.01509 D20 -3.11452 -0.00047 -0.01826 -0.00816 -0.02642 -3.14095 D21 3.09242 0.00108 0.02263 -0.03512 -0.01247 3.07995 D22 -0.00795 -0.00020 -0.01118 -0.02679 -0.03796 -0.04590 D23 0.31571 -0.00172 -0.00583 0.02667 0.02086 0.33657 D24 -3.06215 0.00013 -0.00543 0.02931 0.02392 -3.03823 D25 -2.85354 0.00035 -0.00779 0.04876 0.04096 -2.81258 D26 0.05178 0.00219 -0.00739 0.05140 0.04403 0.09581 D27 0.05542 -0.00198 -0.01005 -0.05305 -0.06306 -0.00765 D28 3.12792 0.00032 0.00687 0.04534 0.05222 -3.10304 D29 -3.05634 -0.00422 -0.00795 -0.07687 -0.08475 -3.14109 D30 0.01617 -0.00192 0.00897 0.02153 0.03054 0.04671 D31 -2.01547 0.00095 -0.00696 -0.07919 -0.08622 -2.10169 D32 1.05704 0.00326 0.00996 0.01921 0.02907 1.08611 D33 -0.14824 0.00148 0.00450 -0.03007 -0.02554 -0.17379 D34 2.16295 -0.00030 0.00238 -0.01418 -0.01162 2.15133 D35 -0.34382 0.00115 0.00400 -0.01919 -0.01520 -0.35902 D36 2.92362 0.00147 0.00184 -0.01009 -0.00823 2.91538 D37 3.04276 -0.00071 0.00369 -0.02161 -0.01797 3.02480 D38 0.02701 -0.00039 0.00153 -0.01251 -0.01100 0.01601 D39 1.29398 -0.00261 -0.00109 0.00655 0.00536 1.29934 D40 -1.72177 -0.00229 -0.00325 0.01565 0.01233 -1.70944 D41 -0.86072 -0.00079 0.00825 -0.05187 -0.04368 -0.90441 D42 -2.98446 -0.00138 0.00704 -0.04937 -0.04246 -3.02692 D43 2.37284 -0.00047 -0.00611 0.04323 0.03703 2.40987 D44 1.71629 0.00095 -0.01024 0.06870 0.05855 1.77484 Item Value Threshold Converged? Maximum Force 0.004535 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.148590 0.001800 NO RMS Displacement 0.028069 0.001200 NO Predicted change in Energy=-4.442689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032774 -1.107615 -0.106840 2 6 0 1.804179 -1.661409 -0.249749 3 6 0 0.641868 -0.879120 -0.703971 4 6 0 0.801181 0.598381 -0.721835 5 6 0 2.099018 1.123420 -0.217761 6 6 0 3.204208 0.322299 -0.136187 7 1 0 -0.581269 -2.565455 -1.168242 8 1 0 3.909639 -1.719781 0.106381 9 1 0 1.652001 -2.733370 -0.139404 10 6 0 -0.474725 -1.494750 -1.124936 11 6 0 -0.148424 1.443965 -1.150569 12 1 0 2.190559 2.209172 -0.132356 13 1 0 4.194719 0.731931 0.028813 14 1 0 -1.109252 1.116554 -1.526243 15 8 0 1.969314 -1.122090 3.198922 16 8 0 1.474131 0.915547 1.613707 17 16 0 1.264862 -0.338541 2.262646 18 1 0 -1.353967 -0.967295 -1.468438 19 1 0 -0.017285 2.512702 -1.194481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355196 0.000000 3 C 2.474915 1.472841 0.000000 4 C 2.875526 2.517047 1.486173 0.000000 5 C 2.421099 2.800577 2.523858 1.487998 0.000000 6 C 1.440453 2.430654 2.886412 2.488723 1.367441 7 H 4.038957 2.711326 2.134323 3.481423 4.657806 8 H 1.090460 2.136165 3.470117 3.965140 3.386327 9 H 2.133231 1.088317 2.185714 3.487648 3.883400 10 C 3.672729 2.446861 1.342755 2.484276 3.781790 11 C 4.209507 3.777233 2.494141 1.341855 2.454359 12 H 3.422142 3.891590 3.501819 2.207374 1.092946 13 H 2.180011 3.394165 3.969283 3.478133 2.146165 14 H 4.911009 4.223103 2.779437 2.136663 3.464848 15 O 3.472638 3.494490 4.129615 4.438118 4.090582 16 O 3.079421 3.197202 3.047150 2.451166 1.946271 17 S 3.054743 2.890150 3.079150 3.162270 2.997594 18 H 4.595338 3.455558 2.139052 2.766482 4.225920 19 H 4.857213 4.651178 3.489920 2.134925 2.713453 6 7 8 9 10 6 C 0.000000 7 H 4.871765 0.000000 8 H 2.174066 4.744268 0.000000 9 H 3.427312 2.464588 2.486907 0.000000 10 C 4.220644 1.076864 4.559542 2.651116 0.000000 11 C 3.677941 4.032755 5.296895 4.659841 2.956886 12 H 2.141913 5.617219 4.295219 4.971802 4.669903 13 H 1.084498 5.925855 2.469449 4.301398 5.300278 14 H 4.600982 3.736859 5.991622 4.936573 2.717091 15 O 3.838512 5.259362 3.699446 3.720394 4.980758 16 O 2.531252 4.907268 3.892131 4.052115 4.136150 17 S 3.154706 4.487576 3.681324 3.413931 3.979786 18 H 4.920864 1.800359 5.545434 3.731112 1.081328 19 H 4.036814 5.109447 5.918352 5.605442 4.034075 11 12 13 14 15 11 C 0.000000 12 H 2.663295 0.000000 13 H 4.556405 2.494970 0.000000 14 H 1.082368 3.745061 5.540599 0.000000 15 O 5.476086 4.716320 4.294113 6.067642 0.000000 16 O 3.248558 2.288115 3.153918 4.071064 2.628703 17 S 4.101798 3.617153 3.836663 4.702064 1.409544 18 H 2.714508 4.943554 5.993083 2.098965 5.731702 19 H 1.077648 2.468767 4.733769 1.803244 6.038235 16 17 18 19 16 O 0.000000 17 S 1.427464 0.000000 18 H 4.587249 4.601585 0.000000 19 H 3.558250 4.661032 3.737935 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324215 -0.453022 1.882113 2 6 0 0.236925 -1.322666 1.007242 3 6 0 1.267087 -0.904624 0.041184 4 6 0 1.458906 0.558640 -0.134237 5 6 0 0.542449 1.437129 0.641974 6 6 0 -0.135241 0.967146 1.732729 7 1 0 1.924351 -2.878276 -0.436350 8 1 0 -0.989986 -0.795982 2.674723 9 1 0 0.026874 -2.389287 1.058531 10 6 0 2.017181 -1.817488 -0.596806 11 6 0 2.385872 1.095933 -0.942090 12 1 0 0.606774 2.510454 0.446103 13 1 0 -0.637967 1.635290 2.423370 14 1 0 3.076694 0.504401 -1.528924 15 8 0 -2.809203 -0.588374 -0.539814 16 8 0 -0.852033 1.160293 -0.687217 17 16 0 -1.546358 -0.070139 -0.891192 18 1 0 2.785744 -1.563125 -1.313660 19 1 0 2.545357 2.157103 -1.041125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4327089 0.8728217 0.8460692 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7938446727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 0.027243 -0.004462 0.001960 Ang= 3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.746579560530E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 0.001029737 0.000059673 0.000273576 2 6 -0.001634133 -0.000354608 -0.001144653 3 6 0.001023058 -0.001093284 -0.000623755 4 6 0.000189732 0.001682598 0.003018450 5 6 0.008068255 0.002612185 -0.023032882 6 6 -0.000409041 0.000455392 0.000250177 7 1 -0.000505550 -0.001063417 0.000775561 8 1 0.000328462 -0.000201846 -0.000116478 9 1 -0.000036578 -0.000393403 -0.000030846 10 6 -0.001488652 0.001348668 0.000066653 11 6 0.000412726 -0.002661526 -0.003757464 12 1 -0.000939194 0.000044106 0.000465379 13 1 0.000153615 0.000086901 -0.000004192 14 1 0.000507955 0.000615451 0.000465908 15 8 0.001424089 -0.000781998 0.001507580 16 8 -0.005450379 0.002475820 0.020982848 17 16 -0.003056053 -0.003396784 -0.000349529 18 1 0.000826583 -0.000645633 -0.000267946 19 1 -0.000444632 0.001211704 0.001521613 ------------------------------------------------------------------- Cartesian Forces: Max 0.023032882 RMS 0.004510440 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 0.016959656 RMS 0.002144154 Search for a local minimum. Step number 9 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -4.10D-04 DEPred=-4.44D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 4.0324D+00 6.5332D-01 Trust test= 9.22D-01 RLast= 2.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00928 0.01309 0.01626 0.01760 Eigenvalues --- 0.01956 0.02114 0.02139 0.02159 0.02294 Eigenvalues --- 0.02392 0.02744 0.03497 0.04419 0.04461 Eigenvalues --- 0.06130 0.11603 0.15189 0.15833 0.15924 Eigenvalues --- 0.15947 0.15994 0.16008 0.16202 0.17201 Eigenvalues --- 0.18699 0.20484 0.21614 0.22619 0.23686 Eigenvalues --- 0.25068 0.31708 0.32670 0.32715 0.33066 Eigenvalues --- 0.33299 0.34858 0.34890 0.34938 0.35004 Eigenvalues --- 0.35159 0.37580 0.40933 0.43514 0.44254 Eigenvalues --- 0.45018 0.46517 0.74074 0.885301000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.58493022D-04 EMin= 5.67141972D-03 Quartic linear search produced a step of -0.03197. Iteration 1 RMS(Cart)= 0.02722598 RMS(Int)= 0.00053762 Iteration 2 RMS(Cart)= 0.00068117 RMS(Int)= 0.00013234 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00013234 Iteration 1 RMS(Cart)= 0.00004365 RMS(Int)= 0.00001092 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00001160 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001189 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00001197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56095 0.00155 -0.00015 0.00999 0.00980 2.57075 R2 2.72206 0.00077 -0.00003 0.00229 0.00219 2.72425 R3 2.06067 0.00035 -0.00003 0.00173 0.00170 2.06237 R4 2.78327 -0.00077 0.00003 -0.00451 -0.00452 2.77875 R5 2.05662 0.00039 0.00002 0.00007 0.00009 2.05671 R6 5.46159 0.00104 0.00000 0.00000 0.00000 5.46159 R7 2.80846 0.00116 -0.00009 0.00313 0.00297 2.81143 R8 2.53744 0.00096 -0.00001 0.00354 0.00353 2.54097 R9 2.81191 -0.00108 -0.00008 -0.00075 -0.00069 2.81122 R10 2.53574 -0.00030 -0.00011 0.00375 0.00365 2.53939 R11 4.63203 0.00494 -0.00138 0.03038 0.02875 4.66079 R12 2.58409 -0.00016 -0.00006 0.00317 0.00307 2.58715 R13 2.06537 0.00000 0.00001 -0.00027 -0.00026 2.06511 R14 3.67792 0.01696 0.00000 0.00000 0.00000 3.67792 R15 2.04940 0.00017 -0.00001 0.00093 0.00092 2.05032 R16 2.03498 0.00108 0.00001 0.00247 0.00248 2.03746 R17 2.04341 -0.00090 0.00000 -0.00171 -0.00171 2.04170 R18 2.04538 -0.00080 -0.00005 -0.00020 -0.00024 2.04514 R19 2.03646 0.00109 0.00006 0.00102 0.00108 2.03754 R20 2.66365 0.00215 0.00000 0.00366 0.00366 2.66731 R21 2.69752 0.00442 -0.00001 0.01885 0.01883 2.71634 A1 2.10761 -0.00003 -0.00001 0.00099 0.00093 2.10854 A2 2.11790 0.00000 0.00005 -0.00264 -0.00257 2.11533 A3 2.05506 0.00002 -0.00004 0.00170 0.00169 2.05675 A4 2.13047 -0.00026 0.00011 -0.00530 -0.00514 2.12533 A5 2.11598 0.00008 -0.00003 0.00125 0.00119 2.11717 A6 2.03095 0.00015 -0.00007 0.00408 0.00398 2.03493 A7 2.03438 -0.00015 -0.00004 0.00173 0.00164 2.03602 A8 2.10529 -0.00007 0.00004 -0.00192 -0.00185 2.10344 A9 2.14264 0.00023 0.00002 0.00011 0.00015 2.14279 A10 2.02664 0.00055 0.00006 0.00164 0.00157 2.02821 A11 2.15851 -0.00003 0.00003 -0.00404 -0.00414 2.15438 A12 1.71794 -0.00136 0.00013 -0.00381 -0.00400 1.71394 A13 2.09801 -0.00051 -0.00010 0.00256 0.00249 2.10049 A14 2.00114 -0.00104 -0.00095 0.03061 0.02988 2.03103 A15 2.11580 0.00030 0.00009 -0.00512 -0.00501 2.11079 A16 2.03762 -0.00020 -0.00001 -0.00057 -0.00052 2.03710 A17 2.10557 0.00024 -0.00010 0.00773 0.00755 2.11311 A18 1.71205 0.00085 0.00005 0.00086 0.00068 1.71273 A19 1.63029 0.00115 0.00062 -0.02385 -0.02289 1.60741 A20 2.07898 -0.00005 0.00004 -0.00012 -0.00016 2.07882 A21 2.07208 -0.00004 -0.00007 0.00292 0.00288 2.07496 A22 2.12464 0.00007 0.00006 -0.00312 -0.00302 2.12163 A23 2.15405 -0.00004 0.00009 -0.00302 -0.00297 2.15108 A24 2.15569 0.00025 -0.00013 0.00344 0.00327 2.15896 A25 1.97335 -0.00021 0.00002 -0.00062 -0.00064 1.97272 A26 2.15136 0.00054 -0.00008 0.00329 0.00289 2.15425 A27 2.15538 -0.00026 0.00004 -0.00280 -0.00307 2.15230 A28 1.97564 -0.00024 0.00000 0.00128 0.00096 1.97661 A29 1.85380 -0.00123 0.00055 -0.02986 -0.02922 1.82458 A30 2.17572 -0.00185 -0.00002 -0.00034 -0.00104 2.17468 A31 2.37039 -0.00144 0.00010 -0.01562 -0.01552 2.35487 D1 0.21714 0.00000 -0.00051 0.01571 0.01526 0.23240 D2 -3.04404 -0.00028 -0.00039 0.01620 0.01585 -3.02819 D3 -3.00380 -0.00004 -0.00055 0.01666 0.01611 -2.98770 D4 0.01820 -0.00031 -0.00042 0.01715 0.01670 0.03489 D5 0.07830 -0.00026 0.00012 -0.00975 -0.00967 0.06863 D6 3.09111 -0.00051 0.00034 -0.01270 -0.01248 3.07864 D7 -2.98673 -0.00023 0.00015 -0.01047 -0.01030 -2.99702 D8 0.02609 -0.00048 0.00037 -0.01342 -0.01310 0.01298 D9 -0.22085 -0.00064 0.00029 -0.00264 -0.00240 -0.22325 D10 2.87698 -0.00038 0.00064 -0.00444 -0.00380 2.87318 D11 3.03484 -0.00037 0.00017 -0.00296 -0.00281 3.03202 D12 -0.15052 -0.00011 0.00052 -0.00476 -0.00422 -0.15473 D13 -0.04762 0.00146 0.00027 -0.01478 -0.01451 -0.06213 D14 3.10182 -0.00023 0.00094 -0.03888 -0.03781 3.06401 D15 -0.96014 -0.00298 -0.00023 -0.00283 -0.00294 -0.96308 D16 3.13876 0.00121 -0.00009 -0.01288 -0.01302 3.12574 D17 0.00501 -0.00048 0.00058 -0.03698 -0.03633 -0.03131 D18 2.22624 -0.00324 -0.00058 -0.00093 -0.00145 2.22479 D19 -0.01509 0.00064 0.00003 0.01946 0.01946 0.00437 D20 -3.14095 0.00034 0.00084 0.03626 0.03707 -3.10387 D21 3.07995 0.00090 0.00040 0.01758 0.01801 3.09795 D22 -0.04590 0.00060 0.00121 0.03438 0.03562 -0.01029 D23 0.33657 -0.00166 -0.00067 0.02116 0.02051 0.35707 D24 -3.03823 -0.00002 -0.00076 0.03194 0.03127 -3.00697 D25 -2.81258 -0.00003 -0.00131 0.04434 0.04301 -2.76957 D26 0.09581 0.00161 -0.00141 0.05512 0.05377 0.14958 D27 -0.00765 -0.00031 0.00202 -0.00851 -0.00655 -0.01420 D28 -3.10304 -0.00142 -0.00167 -0.05923 -0.06095 3.11920 D29 -3.14109 -0.00207 0.00271 -0.03355 -0.03077 3.11132 D30 0.04671 -0.00318 -0.00098 -0.08426 -0.08517 -0.03847 D31 -2.10169 0.00285 0.00276 -0.03072 -0.02797 -2.12966 D32 1.08611 0.00174 -0.00093 -0.08143 -0.08237 1.00374 D33 -0.17379 0.00159 0.00082 -0.03784 -0.03687 -0.21066 D34 2.15133 -0.00015 0.00037 -0.02647 -0.02582 2.12551 D35 -0.35902 0.00115 0.00049 -0.00866 -0.00815 -0.36717 D36 2.91538 0.00141 0.00026 -0.00608 -0.00573 2.90966 D37 3.02480 -0.00050 0.00057 -0.01867 -0.01822 3.00658 D38 0.01601 -0.00024 0.00035 -0.01610 -0.01579 0.00022 D39 1.29934 -0.00245 -0.00017 0.00725 0.00680 1.30614 D40 -1.70944 -0.00218 -0.00039 0.00983 0.00922 -1.70022 D41 -0.90441 -0.00061 0.00140 -0.06420 -0.06291 -0.96732 D42 -3.02692 -0.00123 0.00136 -0.06739 -0.06620 -3.09312 D43 2.40987 -0.00070 -0.00118 0.03537 0.03392 2.44379 D44 1.77484 0.00086 -0.00187 0.06500 0.06340 1.83824 Item Value Threshold Converged? Maximum Force 0.004434 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.122996 0.001800 NO RMS Displacement 0.027303 0.001200 NO Predicted change in Energy=-3.501776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.042822 -1.102364 -0.129783 2 6 0 1.808263 -1.660755 -0.251022 3 6 0 0.644125 -0.877655 -0.691205 4 6 0 0.805075 0.601159 -0.715604 5 6 0 2.101753 1.129279 -0.212839 6 6 0 3.210994 0.329251 -0.150608 7 1 0 -0.590337 -2.566554 -1.120026 8 1 0 3.925098 -1.716549 0.058458 9 1 0 1.658037 -2.732137 -0.132225 10 6 0 -0.479491 -1.494322 -1.097676 11 6 0 -0.137815 1.441117 -1.175155 12 1 0 2.181706 2.213760 -0.104481 13 1 0 4.201412 0.742998 0.007754 14 1 0 -1.086590 1.110064 -1.576989 15 8 0 1.904227 -1.146454 3.210687 16 8 0 1.505935 0.917507 1.627846 17 16 0 1.237249 -0.345896 2.258572 18 1 0 -1.351699 -0.971555 -1.462753 19 1 0 -0.027236 2.513651 -1.173496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360381 0.000000 3 C 2.473750 1.470450 0.000000 4 C 2.872750 2.517633 1.487747 0.000000 5 C 2.423374 2.805688 2.526123 1.487635 0.000000 6 C 1.441609 2.436773 2.887505 2.486283 1.369063 7 H 4.040331 2.707198 2.135454 3.484987 4.661493 8 H 1.091361 2.140066 3.468504 3.963015 3.390712 9 H 2.138643 1.088366 2.186225 3.489805 3.887662 10 C 3.673845 2.445064 1.344623 2.487394 3.785372 11 C 4.204587 3.776618 2.494462 1.343785 2.457429 12 H 3.426199 3.895228 3.502177 2.206596 1.092810 13 H 2.183256 3.401787 3.971064 3.475409 2.146262 14 H 4.903192 4.220877 2.780471 2.139945 3.467969 15 O 3.529459 3.501020 4.109120 4.435994 4.115642 16 O 3.087258 3.204525 3.056684 2.466382 1.946270 17 S 3.088135 2.890150 3.055445 3.151096 3.005225 18 H 4.594098 3.453787 2.141826 2.771883 4.231090 19 H 4.856970 4.652491 3.490599 2.135423 2.715132 6 7 8 9 10 6 C 0.000000 7 H 4.876020 0.000000 8 H 2.176913 4.743467 0.000000 9 H 3.432799 2.461372 2.491454 0.000000 10 C 4.223983 1.078178 4.559214 2.652038 0.000000 11 C 3.674298 4.033515 5.291495 4.661420 2.956273 12 H 2.147774 5.618448 4.302708 4.973620 4.671004 13 H 1.084985 5.931768 2.475539 4.308702 5.304566 14 H 4.594939 3.737995 5.981760 4.937898 2.716825 15 O 3.896620 5.195633 3.787542 3.708108 4.936103 16 O 2.533016 4.907528 3.905583 4.054737 4.145758 17 S 3.186791 4.436926 3.734129 3.403986 3.940872 18 H 4.922600 1.800321 5.541992 3.732086 1.080423 19 H 4.037825 5.111596 5.918888 5.607377 4.034120 11 12 13 14 15 11 C 0.000000 12 H 2.668988 0.000000 13 H 4.551431 2.500989 0.000000 14 H 1.082239 3.750758 5.532550 0.000000 15 O 5.486444 4.728464 4.371026 6.079367 0.000000 16 O 3.291337 2.266693 3.149722 4.126649 2.631341 17 S 4.107882 3.609412 3.877903 4.715037 1.411480 18 H 2.716103 4.947331 5.994924 2.101541 5.698481 19 H 1.078220 2.472277 4.734133 1.804187 6.028928 16 17 18 19 16 O 0.000000 17 S 1.437426 0.000000 18 H 4.613722 4.576282 0.000000 19 H 3.570127 4.642738 3.739590 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284549 -0.245226 1.943739 2 6 0 0.234373 -1.212205 1.139807 3 6 0 1.242881 -0.907427 0.114017 4 6 0 1.455529 0.529696 -0.206683 5 6 0 0.564385 1.496854 0.488676 6 6 0 -0.086270 1.150520 1.642381 7 1 0 1.840572 -2.933939 -0.196111 8 1 0 -0.922385 -0.497827 2.792519 9 1 0 0.003639 -2.263868 1.298892 10 6 0 1.961329 -1.893403 -0.451397 11 6 0 2.400308 0.966801 -1.056442 12 1 0 0.623000 2.539073 0.165292 13 1 0 -0.563195 1.895322 2.270874 14 1 0 3.092370 0.310250 -1.567550 15 8 0 -2.813592 -0.642782 -0.485864 16 8 0 -0.874740 1.114249 -0.764520 17 16 0 -1.548275 -0.151019 -0.872410 18 1 0 2.737392 -1.725282 -1.184047 19 1 0 2.539743 2.007192 -1.302819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4169060 0.8727970 0.8470856 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4312640204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998733 0.049809 -0.005340 0.004858 Ang= 5.77 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) = 0.720998702485E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 -0.003087417 -0.001229880 -0.000179073 2 6 0.004071240 0.002326651 0.000545718 3 6 -0.001428725 -0.000774784 -0.001875819 4 6 -0.001322156 0.001618849 -0.000456143 5 6 0.007565798 0.001169763 -0.020649169 6 6 -0.001998478 0.000083707 0.000309235 7 1 -0.000428488 -0.000401274 0.000681875 8 1 -0.000311285 0.000326955 0.000066199 9 1 0.000283208 -0.000067153 -0.000374174 10 6 0.000791804 0.001525602 -0.000289519 11 6 0.001150551 -0.003234671 0.001266780 12 1 -0.000232068 0.000004241 -0.000298924 13 1 -0.000063528 -0.000340114 -0.000024547 14 1 0.000859931 0.000451137 0.000259204 15 8 0.000812182 -0.000174391 0.000614459 16 8 -0.006918586 -0.004647314 0.023691219 17 16 -0.000417756 0.002897761 -0.003389527 18 1 0.000397208 -0.000331510 0.000683445 19 1 0.000276566 0.000796425 -0.000581240 ------------------------------------------------------------------- Cartesian Forces: Max 0.023691219 RMS 0.004599371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016147646 RMS 0.002083292 Search for a local minimum. Step number 10 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.56D-04 DEPred=-3.50D-04 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 4.0324D+00 6.9857D-01 Trust test= 7.31D-01 RLast= 2.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00549 0.00957 0.01257 0.01514 0.01849 Eigenvalues --- 0.01902 0.02101 0.02143 0.02155 0.02263 Eigenvalues --- 0.02376 0.02828 0.03478 0.04394 0.04672 Eigenvalues --- 0.06266 0.11630 0.15215 0.15843 0.15848 Eigenvalues --- 0.15967 0.15993 0.16016 0.16181 0.17137 Eigenvalues --- 0.18252 0.20296 0.21642 0.22678 0.23659 Eigenvalues --- 0.25087 0.31794 0.32703 0.32805 0.33057 Eigenvalues --- 0.33706 0.34802 0.34881 0.34982 0.35003 Eigenvalues --- 0.35107 0.38555 0.40847 0.43516 0.44753 Eigenvalues --- 0.45154 0.54720 0.76333 0.883321000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.06301840D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81897 0.18103 Iteration 1 RMS(Cart)= 0.01367561 RMS(Int)= 0.00007883 Iteration 2 RMS(Cart)= 0.00010950 RMS(Int)= 0.00001875 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001875 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57075 -0.00406 -0.00177 -0.00405 -0.00582 2.56493 R2 2.72425 -0.00107 -0.00040 -0.00055 -0.00094 2.72331 R3 2.06237 -0.00042 -0.00031 -0.00016 -0.00047 2.06190 R4 2.77875 0.00027 0.00082 0.00018 0.00101 2.77976 R5 2.05671 -0.00001 -0.00002 0.00002 0.00000 2.05672 R6 5.46159 0.00033 0.00000 0.00000 0.00000 5.46159 R7 2.81143 -0.00048 -0.00054 0.00267 0.00214 2.81357 R8 2.54097 -0.00132 -0.00064 0.00019 -0.00044 2.54052 R9 2.81122 -0.00173 0.00012 -0.00026 -0.00016 2.81106 R10 2.53939 -0.00317 -0.00066 -0.00495 -0.00561 2.53378 R11 4.66079 0.00500 -0.00521 0.01856 0.01338 4.67417 R12 2.58715 -0.00203 -0.00055 -0.00265 -0.00320 2.58395 R13 2.06511 -0.00004 0.00005 -0.00034 -0.00029 2.06482 R14 3.67792 0.01615 0.00000 0.00000 0.00000 3.67792 R15 2.05032 -0.00019 -0.00017 -0.00018 -0.00034 2.04998 R16 2.03746 0.00043 -0.00045 0.00222 0.00177 2.03923 R17 2.04170 -0.00071 0.00031 -0.00281 -0.00250 2.03921 R18 2.04514 -0.00099 0.00004 -0.00272 -0.00267 2.04246 R19 2.03754 0.00082 -0.00020 0.00253 0.00233 2.03987 R20 2.66731 0.00090 -0.00066 0.00161 0.00095 2.66826 R21 2.71634 -0.00369 -0.00341 -0.00492 -0.00833 2.70801 A1 2.10854 0.00027 -0.00017 0.00084 0.00068 2.10922 A2 2.11533 -0.00006 0.00046 -0.00049 -0.00002 2.11531 A3 2.05675 -0.00021 -0.00031 -0.00036 -0.00067 2.05608 A4 2.12533 0.00047 0.00093 0.00031 0.00124 2.12657 A5 2.11717 -0.00048 -0.00022 -0.00140 -0.00162 2.11555 A6 2.03493 -0.00001 -0.00072 0.00116 0.00044 2.03537 A7 2.03602 -0.00082 -0.00030 -0.00189 -0.00221 2.03381 A8 2.10344 0.00071 0.00033 0.00199 0.00230 2.10574 A9 2.14279 0.00012 -0.00003 0.00043 0.00037 2.14316 A10 2.02821 0.00003 -0.00029 0.00057 0.00030 2.02851 A11 2.15438 0.00074 0.00075 -0.00124 -0.00049 2.15389 A12 1.71394 -0.00138 0.00072 -0.00168 -0.00091 1.71303 A13 2.10049 -0.00079 -0.00045 0.00052 0.00007 2.10056 A14 2.03103 -0.00131 -0.00541 0.01483 0.00938 2.04041 A15 2.11079 0.00034 0.00091 -0.00226 -0.00136 2.10943 A16 2.03710 -0.00012 0.00009 -0.00287 -0.00278 2.03432 A17 2.11311 0.00003 -0.00137 0.00559 0.00424 2.11735 A18 1.71273 0.00073 -0.00012 -0.00212 -0.00222 1.71052 A19 1.60741 0.00116 0.00414 -0.00855 -0.00444 1.60297 A20 2.07882 0.00015 0.00003 0.00114 0.00118 2.08000 A21 2.07496 -0.00043 -0.00052 -0.00102 -0.00155 2.07341 A22 2.12163 0.00026 0.00055 0.00016 0.00070 2.12232 A23 2.15108 0.00017 0.00054 -0.00069 -0.00015 2.15094 A24 2.15896 -0.00006 -0.00059 0.00285 0.00226 2.16122 A25 1.97272 -0.00008 0.00012 -0.00212 -0.00200 1.97072 A26 2.15425 0.00018 -0.00052 0.00372 0.00317 2.15742 A27 2.15230 -0.00002 0.00056 -0.00160 -0.00107 2.15123 A28 1.97661 -0.00015 -0.00017 -0.00201 -0.00222 1.97439 A29 1.82458 -0.00093 0.00529 -0.01404 -0.00877 1.81580 A30 2.17468 -0.00192 0.00019 -0.00498 -0.00470 2.16998 A31 2.35487 -0.00137 0.00281 -0.00818 -0.00537 2.34949 D1 0.23240 -0.00015 -0.00276 0.00351 0.00073 0.23314 D2 -3.02819 -0.00040 -0.00287 0.00428 0.00140 -3.02679 D3 -2.98770 -0.00018 -0.00292 0.00336 0.00044 -2.98726 D4 0.03489 -0.00043 -0.00302 0.00413 0.00111 0.03600 D5 0.06863 -0.00013 0.00175 -0.00559 -0.00384 0.06479 D6 3.07864 -0.00030 0.00226 -0.00327 -0.00100 3.07764 D7 -2.99702 -0.00011 0.00186 -0.00543 -0.00358 -3.00060 D8 0.01298 -0.00027 0.00237 -0.00312 -0.00074 0.01224 D9 -0.22325 -0.00046 0.00043 0.00535 0.00579 -0.21746 D10 2.87318 -0.00020 0.00069 0.01809 0.01878 2.89196 D11 3.03202 -0.00019 0.00051 0.00478 0.00529 3.03732 D12 -0.15473 0.00008 0.00076 0.01752 0.01828 -0.13645 D13 -0.06213 0.00132 0.00263 -0.01103 -0.00841 -0.07054 D14 3.06401 -0.00022 0.00685 -0.02233 -0.01551 3.04850 D15 -0.96308 -0.00286 0.00053 -0.00409 -0.00357 -0.96665 D16 3.12574 0.00103 0.00236 -0.02413 -0.02176 3.10398 D17 -0.03131 -0.00051 0.00658 -0.03543 -0.02885 -0.06017 D18 2.22479 -0.00315 0.00026 -0.01718 -0.01691 2.20787 D19 0.00437 0.00054 -0.00352 0.01392 0.01039 0.01476 D20 -3.10387 -0.00054 -0.00671 0.01234 0.00562 -3.09826 D21 3.09795 0.00080 -0.00326 0.02741 0.02415 3.12211 D22 -0.01029 -0.00028 -0.00645 0.02582 0.01938 0.00909 D23 0.35707 -0.00179 -0.00371 0.00868 0.00497 0.36205 D24 -3.00697 -0.00054 -0.00566 0.01171 0.00605 -3.00092 D25 -2.76957 -0.00031 -0.00779 0.01962 0.01184 -2.75773 D26 0.14958 0.00094 -0.00973 0.02265 0.01291 0.16249 D27 -0.01420 -0.00046 0.00119 -0.00725 -0.00605 -0.02025 D28 3.11920 -0.00006 0.01103 0.01071 0.02175 3.14095 D29 3.11132 -0.00205 0.00557 -0.01900 -0.01343 3.09790 D30 -0.03847 -0.00166 0.01542 -0.00104 0.01438 -0.02409 D31 -2.12966 0.00236 0.00506 -0.01934 -0.01429 -2.14395 D32 1.00374 0.00275 0.01491 -0.00138 0.01351 1.01725 D33 -0.21066 0.00131 0.00668 -0.01095 -0.00431 -0.21498 D34 2.12551 0.00025 0.00467 -0.00393 0.00071 2.12622 D35 -0.36717 0.00106 0.00148 -0.00044 0.00103 -0.36614 D36 2.90966 0.00128 0.00104 -0.00274 -0.00172 2.90794 D37 3.00658 -0.00023 0.00330 -0.00247 0.00084 3.00742 D38 0.00022 -0.00001 0.00286 -0.00477 -0.00190 -0.00169 D39 1.30614 -0.00206 -0.00123 0.00777 0.00658 1.31273 D40 -1.70022 -0.00184 -0.00167 0.00548 0.00384 -1.69638 D41 -0.96732 -0.00017 0.01139 -0.02447 -0.01305 -0.98037 D42 -3.09312 -0.00052 0.01198 -0.02825 -0.01625 -3.10937 D43 2.44379 -0.00072 -0.00614 0.01198 0.00589 2.44968 D44 1.83824 0.00067 -0.01148 0.02526 0.01373 1.85197 Item Value Threshold Converged? Maximum Force 0.004101 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.063176 0.001800 NO RMS Displacement 0.013680 0.001200 NO Predicted change in Energy=-1.102726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.043704 -1.098215 -0.136192 2 6 0 1.813697 -1.658649 -0.259724 3 6 0 0.644961 -0.877629 -0.693148 4 6 0 0.804818 0.602497 -0.713993 5 6 0 2.098791 1.131150 -0.205113 6 6 0 3.207823 0.333485 -0.146133 7 1 0 -0.602515 -2.566209 -1.086594 8 1 0 3.928101 -1.710634 0.046326 9 1 0 1.668855 -2.731471 -0.147382 10 6 0 -0.484926 -1.493529 -1.082251 11 6 0 -0.132085 1.439726 -1.182026 12 1 0 2.172190 2.215231 -0.089900 13 1 0 4.197607 0.747152 0.015130 14 1 0 -1.073290 1.111188 -1.599612 15 8 0 1.895632 -1.158532 3.202673 16 8 0 1.509191 0.912226 1.636738 17 16 0 1.232670 -0.352139 2.251931 18 1 0 -1.357877 -0.973699 -1.445834 19 1 0 -0.013818 2.512597 -1.195440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357300 0.000000 3 C 2.472414 1.470984 0.000000 4 C 2.870347 2.517336 1.488879 0.000000 5 C 2.422330 2.804860 2.527250 1.487549 0.000000 6 C 1.441111 2.434151 2.886916 2.483801 1.367369 7 H 4.043907 2.710251 2.135954 3.487135 4.663103 8 H 1.091112 2.137071 3.466948 3.960247 3.389001 9 H 2.134914 1.088369 2.186996 3.490408 3.886903 10 C 3.674579 2.446933 1.344387 2.488448 3.786014 11 C 4.197684 3.773147 2.492575 1.340818 2.454870 12 H 3.426457 3.894138 3.501731 2.204567 1.092655 13 H 2.181689 3.398007 3.970247 3.473264 2.144992 14 H 4.896193 4.219241 2.780190 2.137844 3.465130 15 O 3.531250 3.499288 4.101281 4.430730 4.110586 16 O 3.088671 3.209157 3.062490 2.473462 1.946271 17 S 3.088625 2.890150 3.048775 3.145011 2.997895 18 H 4.593972 3.454692 2.141757 2.774388 4.233005 19 H 4.848548 4.649158 3.489974 2.133176 2.711505 6 7 8 9 10 6 C 0.000000 7 H 4.879689 0.000000 8 H 2.175837 4.747841 0.000000 9 H 3.429633 2.463443 2.486729 0.000000 10 C 4.225008 1.079115 4.560222 2.654290 0.000000 11 C 3.667673 4.034591 5.283817 4.659695 2.956084 12 H 2.148642 5.617345 4.302813 4.972576 4.669039 13 H 1.084803 5.935766 2.472714 4.303697 5.305752 14 H 4.587521 3.742735 5.973751 4.939065 2.719997 15 O 3.893900 5.159467 3.794505 3.707888 4.913232 16 O 2.529609 4.896463 3.906396 4.060185 4.142108 17 S 3.181512 4.406332 3.738388 3.407078 3.920418 18 H 4.923775 1.798809 5.541766 3.733209 1.079101 19 H 4.028466 5.113970 5.909009 5.606252 4.035319 11 12 13 14 15 11 C 0.000000 12 H 2.665301 0.000000 13 H 4.545225 2.503718 0.000000 14 H 1.080825 3.745836 5.524697 0.000000 15 O 5.485268 4.722266 4.369342 6.085070 0.000000 16 O 3.304160 2.262448 3.143953 4.145209 2.624791 17 S 4.106750 3.599758 3.873315 4.721564 1.411984 18 H 2.719702 4.946636 5.996594 2.109832 5.676979 19 H 1.079453 2.467646 4.724233 1.802716 6.038757 16 17 18 19 16 O 0.000000 17 S 1.433019 0.000000 18 H 4.612921 4.557492 0.000000 19 H 3.591932 4.652398 3.744789 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280378 -0.186428 1.951713 2 6 0 0.233966 -1.176788 1.179119 3 6 0 1.239304 -0.907392 0.139640 4 6 0 1.455973 0.520610 -0.221780 5 6 0 0.564966 1.509319 0.442569 6 6 0 -0.083830 1.198579 1.605412 7 1 0 1.801514 -2.948481 -0.143513 8 1 0 -0.914780 -0.411249 2.810501 9 1 0 0.001775 -2.222146 1.373698 10 6 0 1.940425 -1.912749 -0.412686 11 6 0 2.407373 0.930555 -1.073001 12 1 0 0.624788 2.539539 0.083455 13 1 0 -0.559714 1.961569 2.212189 14 1 0 3.107886 0.262708 -1.554089 15 8 0 -2.808792 -0.655101 -0.468451 16 8 0 -0.880754 1.096108 -0.793198 17 16 0 -1.543093 -0.172517 -0.866968 18 1 0 2.715680 -1.770527 -1.149714 19 1 0 2.561928 1.966576 -1.333752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4164895 0.8754111 0.8488351 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5592689931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.013794 -0.000094 0.001349 Ang= 1.59 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) = 0.708240947910E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 -0.000328287 -0.000587247 0.000134228 2 6 0.000787043 0.000820203 -0.000111762 3 6 -0.001558916 -0.000251696 -0.000390551 4 6 0.000787843 -0.001347350 -0.000067452 5 6 0.006420895 0.002176241 -0.020774579 6 6 -0.000360735 0.000267957 0.000052319 7 1 -0.000094847 -0.000030526 0.000234876 8 1 0.000000449 0.000201802 0.000168156 9 1 -0.000010270 -0.000238831 -0.000419980 10 6 0.001218058 0.000640670 -0.000043382 11 6 0.000029339 -0.000230366 -0.001370807 12 1 0.000114894 0.000134884 -0.000308027 13 1 0.000129440 -0.000169871 0.000087686 14 1 -0.000058414 0.000170266 0.000526289 15 8 0.000516130 -0.000333161 0.000503745 16 8 -0.006652164 -0.001272040 0.021839814 17 16 -0.000670703 -0.000584570 -0.000899864 18 1 -0.000075613 0.000113776 0.000660623 19 1 -0.000194144 0.000519860 0.000178667 ------------------------------------------------------------------- Cartesian Forces: Max 0.021839814 RMS 0.004220197 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 0.016517343 RMS 0.001994516 Search for a local minimum. Step number 11 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.28D-04 DEPred=-1.10D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 4.0324D+00 2.4846D-01 Trust test= 1.16D+00 RLast= 8.28D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00493 0.00988 0.01218 0.01345 0.01839 Eigenvalues --- 0.01889 0.02091 0.02144 0.02150 0.02201 Eigenvalues --- 0.02342 0.03308 0.03724 0.04400 0.04553 Eigenvalues --- 0.06202 0.11666 0.15212 0.15756 0.15864 Eigenvalues --- 0.15965 0.15997 0.16014 0.16186 0.17191 Eigenvalues --- 0.17705 0.20242 0.21559 0.22651 0.23634 Eigenvalues --- 0.25085 0.31449 0.32487 0.32712 0.33035 Eigenvalues --- 0.34759 0.34880 0.34946 0.34988 0.35019 Eigenvalues --- 0.35959 0.39976 0.41015 0.43894 0.44975 Eigenvalues --- 0.45159 0.57032 0.75285 0.877221000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.81472795D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23208 -0.16786 -0.06422 Iteration 1 RMS(Cart)= 0.01916885 RMS(Int)= 0.00011553 Iteration 2 RMS(Cart)= 0.00017848 RMS(Int)= 0.00002496 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002496 Iteration 1 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56493 -0.00051 -0.00072 -0.00117 -0.00189 2.56304 R2 2.72331 -0.00016 -0.00008 0.00004 -0.00003 2.72327 R3 2.06190 -0.00008 0.00000 -0.00021 -0.00021 2.06169 R4 2.77976 -0.00002 -0.00006 0.00004 -0.00003 2.77973 R5 2.05672 0.00019 0.00001 0.00051 0.00052 2.05724 R6 5.46159 0.00058 0.00000 0.00000 0.00000 5.46159 R7 2.81357 -0.00074 0.00069 -0.00060 0.00006 2.81364 R8 2.54052 -0.00146 0.00012 -0.00392 -0.00380 2.53673 R9 2.81106 -0.00101 -0.00008 -0.00023 -0.00032 2.81074 R10 2.53378 0.00068 -0.00107 0.00252 0.00145 2.53523 R11 4.67417 0.00499 0.00495 0.00786 0.01277 4.68694 R12 2.58395 -0.00037 -0.00055 -0.00063 -0.00118 2.58278 R13 2.06482 0.00011 -0.00008 0.00028 0.00019 2.06501 R14 3.67792 0.01652 0.00000 0.00000 0.00000 3.67792 R15 2.04998 0.00007 -0.00002 0.00026 0.00024 2.05022 R16 2.03923 0.00004 0.00057 0.00057 0.00114 2.04037 R17 2.03921 -0.00011 -0.00069 -0.00092 -0.00161 2.03759 R18 2.04246 -0.00020 -0.00064 -0.00111 -0.00174 2.04072 R19 2.03987 0.00049 0.00061 0.00200 0.00261 2.04248 R20 2.66826 0.00077 0.00046 0.00163 0.00208 2.67034 R21 2.70801 0.00066 -0.00072 0.00134 0.00061 2.70863 A1 2.10922 -0.00014 0.00022 0.00041 0.00061 2.10983 A2 2.11531 0.00022 -0.00017 0.00056 0.00040 2.11571 A3 2.05608 -0.00008 -0.00005 -0.00099 -0.00103 2.05506 A4 2.12657 0.00030 -0.00004 0.00175 0.00167 2.12824 A5 2.11555 -0.00012 -0.00030 -0.00068 -0.00096 2.11459 A6 2.03537 -0.00020 0.00036 -0.00059 -0.00022 2.03515 A7 2.03381 -0.00028 -0.00041 -0.00101 -0.00151 2.03230 A8 2.10574 0.00033 0.00041 0.00154 0.00198 2.10772 A9 2.14316 -0.00006 0.00010 -0.00034 -0.00023 2.14293 A10 2.02851 0.00020 0.00017 0.00140 0.00152 2.03003 A11 2.15389 0.00067 -0.00038 -0.00106 -0.00144 2.15245 A12 1.71303 -0.00152 -0.00047 -0.00304 -0.00356 1.70947 A13 2.10056 -0.00090 0.00017 -0.00035 -0.00016 2.10040 A14 2.04041 -0.00132 0.00410 0.00627 0.01040 2.05081 A15 2.10943 0.00062 -0.00064 -0.00139 -0.00204 2.10739 A16 2.03432 -0.00002 -0.00068 -0.00015 -0.00081 2.03351 A17 2.11735 -0.00035 0.00147 0.00148 0.00296 2.12031 A18 1.71052 0.00084 -0.00047 -0.00139 -0.00190 1.70862 A19 1.60297 0.00139 -0.00250 -0.00193 -0.00438 1.59859 A20 2.08000 -0.00026 0.00026 0.00094 0.00117 2.08117 A21 2.07341 -0.00015 -0.00017 -0.00133 -0.00149 2.07192 A22 2.12232 0.00038 -0.00003 0.00078 0.00077 2.12309 A23 2.15094 0.00011 -0.00022 0.00046 0.00020 2.15114 A24 2.16122 -0.00019 0.00073 -0.00048 0.00022 2.16144 A25 1.97072 0.00010 -0.00050 0.00034 -0.00019 1.97053 A26 2.15742 0.00002 0.00092 0.00091 0.00181 2.15922 A27 2.15123 0.00015 -0.00045 0.00035 -0.00012 2.15111 A28 1.97439 -0.00016 -0.00045 -0.00119 -0.00166 1.97273 A29 1.81580 -0.00088 -0.00391 -0.00919 -0.01311 1.80269 A30 2.16998 -0.00173 -0.00116 -0.00768 -0.00895 2.16103 A31 2.34949 -0.00049 -0.00224 -0.00636 -0.00860 2.34089 D1 0.23314 -0.00025 0.00115 -0.00758 -0.00644 0.22670 D2 -3.02679 -0.00047 0.00134 -0.00266 -0.00132 -3.02811 D3 -2.98726 -0.00031 0.00114 -0.00788 -0.00676 -2.99402 D4 0.03600 -0.00052 0.00133 -0.00296 -0.00164 0.03436 D5 0.06479 -0.00019 -0.00151 -0.00466 -0.00619 0.05860 D6 3.07764 -0.00041 -0.00103 -0.00116 -0.00221 3.07542 D7 -3.00060 -0.00015 -0.00149 -0.00444 -0.00594 -3.00654 D8 0.01224 -0.00037 -0.00101 -0.00094 -0.00196 0.01028 D9 -0.21746 -0.00035 0.00119 0.01949 0.02067 -0.19679 D10 2.89196 -0.00029 0.00411 0.02586 0.02998 2.92194 D11 3.03732 -0.00015 0.00105 0.01480 0.01583 3.05314 D12 -0.13645 -0.00009 0.00397 0.02116 0.02513 -0.11132 D13 -0.07054 0.00122 -0.00288 -0.01886 -0.02176 -0.09230 D14 3.04850 -0.00015 -0.00603 -0.01952 -0.02553 3.02297 D15 -0.96665 -0.00301 -0.00102 -0.01446 -0.01545 -0.98210 D16 3.10398 0.00115 -0.00589 -0.02541 -0.03131 3.07267 D17 -0.06017 -0.00023 -0.00903 -0.02608 -0.03509 -0.09525 D18 2.20787 -0.00308 -0.00402 -0.02102 -0.02500 2.18287 D19 0.01476 0.00018 0.00366 -0.00449 -0.00084 0.01392 D20 -3.09826 -0.00058 0.00368 -0.01907 -0.01540 -3.11365 D21 3.12211 0.00025 0.00676 0.00228 0.00905 3.13116 D22 0.00909 -0.00052 0.00678 -0.01230 -0.00551 0.00358 D23 0.36205 -0.00158 0.00247 0.00744 0.00993 0.37198 D24 -3.00092 -0.00039 0.00341 0.00739 0.01083 -2.99009 D25 -2.75773 -0.00028 0.00551 0.00809 0.01361 -2.74412 D26 0.16249 0.00092 0.00645 0.00805 0.01451 0.17700 D27 -0.02025 -0.00029 -0.00183 -0.00256 -0.00438 -0.02463 D28 3.14095 -0.00073 0.00113 -0.00716 -0.00603 3.13493 D29 3.09790 -0.00170 -0.00509 -0.00323 -0.00829 3.08961 D30 -0.02409 -0.00214 -0.00213 -0.00783 -0.00993 -0.03402 D31 -2.14395 0.00285 -0.00511 -0.00356 -0.00871 -2.15266 D32 1.01725 0.00241 -0.00215 -0.00817 -0.01036 1.00689 D33 -0.21498 0.00147 -0.00337 0.00389 0.00047 -0.21451 D34 2.12622 0.00016 -0.00149 0.00425 0.00277 2.12899 D35 -0.36614 0.00110 -0.00028 0.00487 0.00459 -0.36155 D36 2.90794 0.00137 -0.00077 0.00142 0.00066 2.90860 D37 3.00742 -0.00020 -0.00097 0.00514 0.00416 3.01158 D38 -0.00169 0.00006 -0.00146 0.00170 0.00024 -0.00145 D39 1.31273 -0.00231 0.00196 0.00800 0.00994 1.32267 D40 -1.69638 -0.00204 0.00148 0.00456 0.00601 -1.69037 D41 -0.98037 -0.00032 -0.00707 -0.00709 -0.01412 -0.99449 D42 -3.10937 -0.00033 -0.00802 -0.00806 -0.01609 -3.12546 D43 2.44968 -0.00060 0.00354 0.00202 0.00557 2.45524 D44 1.85197 0.00053 0.00726 0.00735 0.01460 1.86657 Item Value Threshold Converged? Maximum Force 0.001459 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.092665 0.001800 NO RMS Displacement 0.019176 0.001200 NO Predicted change in Energy=-6.626120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048063 -1.094075 -0.142958 2 6 0 1.821439 -1.657831 -0.273820 3 6 0 0.647190 -0.877604 -0.693509 4 6 0 0.808506 0.602352 -0.717305 5 6 0 2.097340 1.133504 -0.198570 6 6 0 3.207235 0.338195 -0.138455 7 1 0 -0.612394 -2.563443 -1.052111 8 1 0 3.934777 -1.704226 0.035183 9 1 0 1.681978 -2.732812 -0.173272 10 6 0 -0.490180 -1.490678 -1.057524 11 6 0 -0.123230 1.437669 -1.201008 12 1 0 2.164631 2.217387 -0.076962 13 1 0 4.195685 0.752238 0.030671 14 1 0 -1.056817 1.108919 -1.632899 15 8 0 1.879592 -1.174205 3.189536 16 8 0 1.507499 0.909025 1.642536 17 16 0 1.220698 -0.362401 2.238935 18 1 0 -1.371133 -0.969687 -1.396798 19 1 0 -0.007350 2.512217 -1.212214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356301 0.000000 3 C 2.472682 1.470970 0.000000 4 C 2.867640 2.516176 1.488912 0.000000 5 C 2.422618 2.805947 2.528331 1.487381 0.000000 6 C 1.441095 2.433696 2.887920 2.481683 1.366747 7 H 4.047782 2.710979 2.134759 3.486159 4.662467 8 H 1.091000 2.136314 3.467351 3.957286 3.388735 9 H 2.133674 1.088643 2.187059 3.490307 3.888646 10 C 3.675988 2.446571 1.342377 2.486586 3.784097 11 C 4.193602 3.771410 2.492307 1.341586 2.455265 12 H 3.427913 3.895362 3.501675 2.203963 1.092757 13 H 2.180838 3.396792 3.971478 3.472019 2.144987 14 H 4.891130 4.217387 2.780714 2.138773 3.465055 15 O 3.532317 3.497444 4.084706 4.423436 4.105142 16 O 3.094146 3.218653 3.064193 2.480219 1.946271 17 S 3.089988 2.890150 3.032091 3.136879 2.991265 18 H 4.595310 3.453568 2.139327 2.771974 4.229594 19 H 4.846050 4.649124 3.491184 2.134980 2.712571 6 7 8 9 10 6 C 0.000000 7 H 4.883015 0.000000 8 H 2.175075 4.753654 0.000000 9 H 3.429097 2.462759 2.485267 0.000000 10 C 4.226150 1.079717 4.562878 2.653877 0.000000 11 C 3.664677 4.033652 5.278929 4.659177 2.954735 12 H 2.149922 5.614188 4.304072 4.974605 4.664683 13 H 1.084928 5.940015 2.470285 4.301847 5.307746 14 H 4.583614 3.744472 5.967604 4.938664 2.722139 15 O 3.889153 5.111902 3.801928 3.711709 4.873755 16 O 2.527227 4.879867 3.912077 4.073153 4.127907 17 S 3.176342 4.363003 3.744763 3.413264 3.881592 18 H 4.924980 1.798486 5.544619 3.731904 1.078247 19 H 4.026523 5.114102 5.905485 5.607455 4.034876 11 12 13 14 15 11 C 0.000000 12 H 2.665660 0.000000 13 H 4.543113 2.506676 0.000000 14 H 1.079903 3.745312 5.521183 0.000000 15 O 5.487263 4.717430 4.365077 6.090241 0.000000 16 O 3.320313 2.258385 3.138317 4.164630 2.621357 17 S 4.108479 3.593006 3.869031 4.726834 1.413085 18 H 2.718632 4.939740 5.999346 2.115453 5.625255 19 H 1.080836 2.468445 4.723112 1.802111 6.043646 16 17 18 19 16 O 0.000000 17 S 1.433343 0.000000 18 H 4.588423 4.506100 0.000000 19 H 3.607573 4.656389 3.744013 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280574 -0.091831 1.962274 2 6 0 0.229656 -1.120261 1.240089 3 6 0 1.227360 -0.907364 0.180366 4 6 0 1.458815 0.502456 -0.238795 5 6 0 0.570244 1.526481 0.372856 6 6 0 -0.082449 1.273773 1.546793 7 1 0 1.745701 -2.966288 -0.041784 8 1 0 -0.913724 -0.271217 2.832459 9 1 0 -0.003901 -2.153941 1.489284 10 6 0 1.900739 -1.942167 -0.346625 11 6 0 2.425557 0.867836 -1.094225 12 1 0 0.636024 2.537139 -0.037464 13 1 0 -0.558068 2.065844 2.115546 14 1 0 3.129860 0.176993 -1.533411 15 8 0 -2.802285 -0.667140 -0.443398 16 8 0 -0.879120 1.068782 -0.842803 17 16 0 -1.533033 -0.206588 -0.860173 18 1 0 2.659095 -1.840719 -1.106376 19 1 0 2.588683 1.890918 -1.402286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4137913 0.8794275 0.8521073 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6744277462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 0.022010 0.000727 0.003173 Ang= 2.55 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) = 0.698296558380E-02 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000496252 -0.000242877 0.000281428 2 6 -0.000000831 0.000173199 -0.000235222 3 6 0.000546670 0.000956222 0.000584838 4 6 -0.000161048 -0.000447973 -0.000891464 5 6 0.005919201 0.002506064 -0.020597479 6 6 0.000388714 0.000309440 -0.000246076 7 1 0.000006029 0.000132231 -0.000111435 8 1 0.000092183 0.000091393 0.000148341 9 1 -0.000072865 -0.000193031 -0.000449444 10 6 -0.000818470 -0.000930159 0.000170125 11 6 0.001075425 0.000091858 -0.000682961 12 1 0.000303991 0.000080045 -0.000343728 13 1 0.000092222 -0.000071216 0.000138700 14 1 -0.000373642 -0.000078309 0.000457289 15 8 0.000085794 -0.000150392 0.000075399 16 8 -0.006976786 -0.001308820 0.021439137 17 16 -0.000118644 -0.001002353 0.000097827 18 1 -0.000396778 0.000254076 0.000081137 19 1 -0.000087416 -0.000169398 0.000083587 ------------------------------------------------------------------- Cartesian Forces: Max 0.021439137 RMS 0.004155744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016662524 RMS 0.002005474 Search for a local minimum. Step number 12 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -9.94D-05 DEPred=-6.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 9.77D-02 DXNew= 4.0324D+00 2.9314D-01 Trust test= 1.50D+00 RLast= 9.77D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00319 0.00856 0.01023 0.01302 0.01840 Eigenvalues --- 0.01897 0.02059 0.02142 0.02163 0.02181 Eigenvalues --- 0.02349 0.03086 0.03632 0.04231 0.04742 Eigenvalues --- 0.06172 0.11798 0.15262 0.15827 0.15882 Eigenvalues --- 0.15964 0.16012 0.16046 0.16218 0.17185 Eigenvalues --- 0.17585 0.20205 0.21469 0.22648 0.23645 Eigenvalues --- 0.25061 0.32246 0.32710 0.32927 0.33360 Eigenvalues --- 0.34815 0.34884 0.34943 0.34997 0.35287 Eigenvalues --- 0.39577 0.40782 0.43731 0.44260 0.44871 Eigenvalues --- 0.46045 0.60935 0.80075 0.883381000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.38546529D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87359 -0.61645 -0.19828 -0.05885 Iteration 1 RMS(Cart)= 0.03764668 RMS(Int)= 0.00038466 Iteration 2 RMS(Cart)= 0.00064526 RMS(Int)= 0.00010065 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010065 Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56304 0.00059 -0.00257 0.00148 -0.00104 2.56200 R2 2.72327 0.00004 -0.00014 0.00070 0.00065 2.72392 R3 2.06169 0.00005 -0.00021 0.00023 0.00002 2.06171 R4 2.77973 0.00015 -0.00003 0.00055 0.00048 2.78021 R5 2.05724 0.00016 0.00046 0.00063 0.00109 2.05833 R6 5.46159 0.00072 0.00000 0.00000 0.00000 5.46159 R7 2.81364 -0.00057 0.00078 -0.00090 -0.00022 2.81341 R8 2.53673 0.00124 -0.00322 0.00459 0.00136 2.53809 R9 2.81074 -0.00086 -0.00036 -0.00024 -0.00069 2.81006 R10 2.53523 -0.00047 0.00004 -0.00403 -0.00399 2.53124 R11 4.68694 0.00494 0.01629 0.00767 0.02385 4.71078 R12 2.58278 0.00015 -0.00167 0.00060 -0.00103 2.58175 R13 2.06501 0.00006 0.00008 0.00014 0.00022 2.06523 R14 3.67792 0.01666 0.00000 0.00000 0.00000 3.67792 R15 2.05022 0.00008 0.00017 0.00036 0.00053 2.05075 R16 2.04037 -0.00013 0.00160 0.00009 0.00168 2.04205 R17 2.03759 0.00042 -0.00215 0.00094 -0.00121 2.03638 R18 2.04072 0.00016 -0.00222 -0.00015 -0.00237 2.03835 R19 2.04248 -0.00018 0.00295 -0.00009 0.00285 2.04534 R20 2.67034 0.00018 0.00228 0.00128 0.00356 2.67390 R21 2.70863 0.00110 -0.00050 0.00356 0.00306 2.71169 A1 2.10983 -0.00024 0.00076 0.00010 0.00075 2.11058 A2 2.11571 0.00022 0.00019 0.00091 0.00115 2.11686 A3 2.05506 0.00001 -0.00097 -0.00086 -0.00177 2.05328 A4 2.12824 0.00030 0.00147 0.00251 0.00374 2.13197 A5 2.11459 -0.00005 -0.00119 -0.00033 -0.00142 2.11317 A6 2.03515 -0.00027 0.00016 -0.00186 -0.00159 2.03356 A7 2.03230 -0.00024 -0.00179 -0.00159 -0.00386 2.02844 A8 2.10772 0.00020 0.00221 0.00157 0.00393 2.11165 A9 2.14293 0.00004 -0.00010 0.00008 0.00014 2.14306 A10 2.03003 0.00020 0.00150 0.00155 0.00280 2.03283 A11 2.15245 0.00085 -0.00163 -0.00025 -0.00179 2.15066 A12 1.70947 -0.00166 -0.00358 -0.00483 -0.00853 1.70094 A13 2.10040 -0.00108 0.00002 -0.00129 -0.00115 2.09925 A14 2.05081 -0.00133 0.01325 0.00679 0.02012 2.07093 A15 2.10739 0.00086 -0.00243 -0.00096 -0.00351 2.10387 A16 2.03351 -0.00003 -0.00145 0.00050 -0.00091 2.03260 A17 2.12031 -0.00059 0.00412 -0.00033 0.00386 2.12417 A18 1.70862 0.00088 -0.00219 0.00020 -0.00205 1.70657 A19 1.59859 0.00154 -0.00631 -0.00012 -0.00632 1.59227 A20 2.08117 -0.00044 0.00132 0.00012 0.00132 2.08249 A21 2.07192 0.00004 -0.00153 -0.00071 -0.00219 2.06973 A22 2.12309 0.00037 0.00067 0.00085 0.00158 2.12467 A23 2.15114 0.00009 -0.00004 0.00026 0.00017 2.15131 A24 2.16144 -0.00009 0.00097 0.00029 0.00120 2.16265 A25 1.97053 0.00000 -0.00072 -0.00053 -0.00130 1.96922 A26 2.15922 -0.00009 0.00256 0.00051 0.00305 2.16227 A27 2.15111 0.00008 -0.00056 -0.00030 -0.00089 2.15022 A28 1.97273 0.00002 -0.00197 -0.00014 -0.00213 1.97060 A29 1.80269 -0.00067 -0.01543 -0.00798 -0.02347 1.77922 A30 2.16103 -0.00150 -0.00909 -0.00938 -0.01872 2.14231 A31 2.34089 0.00009 -0.00981 -0.00482 -0.01463 2.32626 D1 0.22670 -0.00025 -0.00454 -0.01114 -0.01579 0.21091 D2 -3.02811 -0.00051 0.00014 -0.00777 -0.00769 -3.03580 D3 -2.99402 -0.00029 -0.00484 -0.00901 -0.01393 -3.00794 D4 0.03436 -0.00055 -0.00016 -0.00563 -0.00583 0.02853 D5 0.05860 -0.00019 -0.00696 -0.00434 -0.01136 0.04725 D6 3.07542 -0.00049 -0.00292 -0.00192 -0.00486 3.07056 D7 -3.00654 -0.00016 -0.00672 -0.00649 -0.01327 -3.01981 D8 0.01028 -0.00046 -0.00268 -0.00406 -0.00678 0.00350 D9 -0.19679 -0.00036 0.01941 0.02636 0.04574 -0.15104 D10 2.92194 -0.00041 0.03079 0.02969 0.06050 2.98244 D11 3.05314 -0.00013 0.01502 0.02305 0.03800 3.09115 D12 -0.11132 -0.00017 0.02641 0.02638 0.05276 -0.05855 D13 -0.09230 0.00121 -0.02202 -0.02588 -0.04796 -0.14026 D14 3.02297 -0.00014 -0.02852 -0.02516 -0.05365 2.96932 D15 -0.98210 -0.00302 -0.01459 -0.02053 -0.03501 -1.01711 D16 3.07267 0.00125 -0.03372 -0.02930 -0.06307 3.00960 D17 -0.09525 -0.00010 -0.04021 -0.02858 -0.06876 -0.16401 D18 2.18287 -0.00297 -0.02628 -0.02395 -0.05012 2.13275 D19 0.01392 -0.00006 0.00308 -0.00498 -0.00195 0.01198 D20 -3.11365 -0.00016 -0.00983 -0.00719 -0.01706 -3.13071 D21 3.13116 -0.00011 0.01518 -0.00146 0.01376 -3.13827 D22 0.00358 -0.00021 0.00227 -0.00366 -0.00135 0.00223 D23 0.37198 -0.00145 0.01116 0.01204 0.02330 0.39528 D24 -2.99009 -0.00035 0.01286 0.00812 0.02107 -2.96902 D25 -2.74412 -0.00018 0.01746 0.01133 0.02882 -2.71530 D26 0.17700 0.00093 0.01916 0.00740 0.02659 0.20359 D27 -0.02463 -0.00028 -0.00577 0.00764 0.00190 -0.02274 D28 3.13493 -0.00067 -0.00326 0.00300 -0.00024 3.13469 D29 3.08961 -0.00167 -0.01250 0.00844 -0.00394 3.08567 D30 -0.03402 -0.00205 -0.00999 0.00379 -0.00608 -0.04009 D31 -2.15266 0.00292 -0.01293 0.00805 -0.00503 -2.15770 D32 1.00689 0.00254 -0.01042 0.00340 -0.00717 0.99973 D33 -0.21451 0.00146 -0.00287 0.01052 0.00736 -0.20715 D34 2.12899 0.00022 0.00108 0.01078 0.01178 2.14077 D35 -0.36155 0.00102 0.00379 0.00400 0.00784 -0.35371 D36 2.90860 0.00135 -0.00020 0.00162 0.00142 2.91002 D37 3.01158 -0.00022 0.00278 0.00803 0.01086 3.02245 D38 -0.00145 0.00011 -0.00121 0.00565 0.00444 0.00299 D39 1.32267 -0.00248 0.01078 0.00811 0.01889 1.34156 D40 -1.69037 -0.00214 0.00678 0.00573 0.01247 -1.67790 D41 -0.99449 -0.00040 -0.01939 -0.00194 -0.02113 -1.01562 D42 -3.12546 -0.00018 -0.02213 -0.00161 -0.02369 3.13403 D43 2.45524 -0.00054 0.00837 0.00121 0.00968 2.46492 D44 1.86657 0.00043 0.02002 0.00440 0.02432 1.89088 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.168865 0.001800 NO RMS Displacement 0.037672 0.001200 NO Predicted change in Energy=-9.406864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056758 -1.084616 -0.155428 2 6 0 1.835626 -1.655041 -0.302086 3 6 0 0.649560 -0.876669 -0.691808 4 6 0 0.814824 0.602582 -0.723578 5 6 0 2.092659 1.138557 -0.184050 6 6 0 3.205679 0.348718 -0.121968 7 1 0 -0.634226 -2.559077 -0.983437 8 1 0 3.948560 -1.690263 0.012445 9 1 0 1.706880 -2.734221 -0.230022 10 6 0 -0.504929 -1.486486 -1.006759 11 6 0 -0.102176 1.432635 -1.237694 12 1 0 2.149052 2.221925 -0.051761 13 1 0 4.190811 0.764220 0.063915 14 1 0 -1.025137 1.104038 -1.688968 15 8 0 1.853022 -1.204791 3.164052 16 8 0 1.499412 0.902771 1.654547 17 16 0 1.199754 -0.384007 2.214481 18 1 0 -1.398225 -0.964138 -1.307438 19 1 0 0.015626 2.508411 -1.254987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355750 0.000000 3 C 2.474984 1.471223 0.000000 4 C 2.862813 2.513275 1.488793 0.000000 5 C 2.423386 2.807880 2.530116 1.487018 0.000000 6 C 1.441437 2.434037 2.891372 2.478421 1.366204 7 H 4.059926 2.716926 2.136270 3.487601 4.663413 8 H 1.091010 2.136508 3.470059 3.952110 3.388982 9 H 2.132823 1.089219 2.186703 3.489071 3.892216 10 C 3.684003 2.450137 1.343099 2.487196 3.783539 11 C 4.181711 3.763533 2.489173 1.339474 2.452335 12 H 3.430435 3.897661 3.501345 2.203128 1.092871 13 H 2.179996 3.396128 3.975437 3.470384 2.145660 14 H 4.878915 4.209504 2.778874 2.137497 3.462170 15 O 3.533040 3.495303 4.052609 4.411136 4.093714 16 O 3.106612 3.237878 3.064970 2.492840 1.946272 17 S 3.091243 2.890150 2.998658 3.123094 2.977991 18 H 4.603098 3.456279 2.140111 2.773642 4.227245 19 H 4.833979 4.642710 3.489672 2.133846 2.708777 6 7 8 9 10 6 C 0.000000 7 H 4.893084 0.000000 8 H 2.174255 4.769544 0.000000 9 H 3.429663 2.465580 2.484707 0.000000 10 C 4.233136 1.080608 4.573168 2.655609 0.000000 11 C 3.655356 4.035033 5.265340 4.653039 2.955809 12 H 2.151812 5.610048 4.306689 4.979024 4.659179 13 H 1.085210 5.951659 2.466946 4.300629 5.316202 14 H 4.574473 3.750866 5.953200 4.932005 2.728890 15 O 3.878273 5.022167 3.815703 3.725621 4.799474 16 O 2.524743 4.847243 3.926659 4.101506 4.099815 17 S 3.165377 4.280315 3.756488 3.428742 3.807597 18 H 4.932024 1.797916 5.554949 3.733054 1.077605 19 H 4.015525 5.116199 5.890944 5.603221 4.036311 11 12 13 14 15 11 C 0.000000 12 H 2.664102 0.000000 13 H 4.535494 2.511387 0.000000 14 H 1.078648 3.742405 5.513093 0.000000 15 O 5.491282 4.708659 4.353518 6.096417 0.000000 16 O 3.348268 2.252484 3.129367 4.194395 2.616384 17 S 4.112508 3.581606 3.858728 4.733005 1.414966 18 H 2.725643 4.930608 6.008757 2.135910 5.533782 19 H 1.082346 2.466035 4.713160 1.801054 6.057376 16 17 18 19 16 O 0.000000 17 S 1.434964 0.000000 18 H 4.544778 4.414744 0.000000 19 H 3.639380 4.669631 3.749710 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280298 0.094108 1.969348 2 6 0 0.223430 -1.001588 1.349859 3 6 0 1.203459 -0.901993 0.257099 4 6 0 1.465223 0.465889 -0.269096 5 6 0 0.580623 1.550155 0.233968 6 6 0 -0.079613 1.412431 1.422090 7 1 0 1.636760 -2.991426 0.156237 8 1 0 -0.909413 0.004538 2.856192 9 1 0 -0.007976 -2.004746 1.705558 10 6 0 1.823035 -1.994901 -0.217866 11 6 0 2.459381 0.746398 -1.121831 12 1 0 0.659099 2.516239 -0.270897 13 1 0 -0.555440 2.255905 1.911804 14 1 0 3.165217 0.015602 -1.484068 15 8 0 -2.791198 -0.685725 -0.390654 16 8 0 -0.873738 1.007489 -0.940051 17 16 0 -1.515020 -0.272365 -0.840802 18 1 0 2.554618 -1.975236 -1.008836 19 1 0 2.645506 1.739863 -1.508944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4090547 0.8875904 0.8575039 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8613249947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999066 0.042742 0.001548 0.006180 Ang= 4.95 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) = 0.688388718885E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 0.000783170 0.000215015 0.000266172 2 6 -0.000837864 -0.000452774 -0.000402712 3 6 0.000305053 0.000383809 0.001051021 4 6 0.000741862 -0.001726042 -0.000667563 5 6 0.006146085 0.002757441 -0.020373587 6 6 0.001120327 0.000176278 -0.000558529 7 1 0.000317123 0.000554246 -0.000514645 8 1 0.000038170 -0.000047695 0.000072581 9 1 -0.000088636 -0.000004925 -0.000351010 10 6 0.000082198 -0.001071329 0.001218356 11 6 -0.000300836 0.002731704 -0.001191193 12 1 0.000536158 0.000017563 -0.000279341 13 1 -0.000064885 0.000051382 0.000190131 14 1 -0.000881776 -0.000377258 0.000089179 15 8 -0.000620482 0.000205662 -0.000697414 16 8 -0.007588142 -0.002210742 0.020896103 17 16 0.000878710 -0.000987109 0.001536346 18 1 -0.000396474 0.000448277 -0.000310711 19 1 -0.000169760 -0.000663505 0.000026816 ------------------------------------------------------------------- Cartesian Forces: Max 0.020896103 RMS 0.004163328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016800612 RMS 0.002045993 Search for a local minimum. Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -9.91D-05 DEPred=-9.41D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 4.0324D+00 5.7429D-01 Trust test= 1.05D+00 RLast= 1.91D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00272 0.00773 0.01016 0.01298 0.01747 Eigenvalues --- 0.01880 0.01999 0.02139 0.02156 0.02174 Eigenvalues --- 0.02353 0.03031 0.03594 0.04255 0.05083 Eigenvalues --- 0.06216 0.11848 0.15304 0.15872 0.15954 Eigenvalues --- 0.16003 0.16030 0.16046 0.16269 0.17152 Eigenvalues --- 0.18558 0.20175 0.21473 0.22857 0.23738 Eigenvalues --- 0.25093 0.32204 0.32714 0.32990 0.34488 Eigenvalues --- 0.34814 0.34892 0.34987 0.35007 0.35264 Eigenvalues --- 0.39595 0.41008 0.43705 0.44798 0.45140 Eigenvalues --- 0.48438 0.62516 0.81856 0.904561000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.70108014D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21820 0.04481 -0.63159 0.24902 0.11956 Iteration 1 RMS(Cart)= 0.01737744 RMS(Int)= 0.00009802 Iteration 2 RMS(Cart)= 0.00013237 RMS(Int)= 0.00005993 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005993 Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56200 0.00106 0.00025 -0.00031 -0.00004 2.56195 R2 2.72392 0.00003 0.00022 0.00010 0.00039 2.72431 R3 2.06171 0.00007 -0.00008 0.00005 -0.00003 2.06168 R4 2.78021 -0.00024 0.00027 -0.00036 -0.00012 2.78009 R5 2.05833 -0.00001 0.00036 -0.00005 0.00031 2.05864 R6 5.46159 0.00089 0.00000 0.00000 0.00000 5.46159 R7 2.81341 -0.00047 -0.00118 0.00030 -0.00090 2.81251 R8 2.53809 -0.00006 -0.00096 -0.00092 -0.00188 2.53621 R9 2.81006 -0.00044 -0.00009 0.00086 0.00074 2.81079 R10 2.53124 0.00239 0.00114 0.00226 0.00340 2.53464 R11 4.71078 0.00491 0.00019 0.00678 0.00706 4.71784 R12 2.58175 0.00048 0.00028 0.00006 0.00040 2.58215 R13 2.06523 0.00001 0.00024 -0.00020 0.00004 2.06527 R14 3.67792 0.01680 0.00000 0.00000 0.00000 3.67792 R15 2.05075 -0.00001 0.00019 -0.00019 0.00000 2.05075 R16 2.04205 -0.00060 -0.00028 -0.00067 -0.00096 2.04110 R17 2.03638 0.00063 0.00044 0.00035 0.00079 2.03717 R18 2.03835 0.00083 0.00004 0.00095 0.00098 2.03933 R19 2.04534 -0.00068 0.00032 -0.00091 -0.00058 2.04475 R20 2.67390 -0.00087 0.00053 -0.00019 0.00034 2.67424 R21 2.71169 0.00098 0.00165 -0.00018 0.00147 2.71316 A1 2.11058 -0.00019 -0.00004 0.00011 0.00002 2.11059 A2 2.11686 0.00005 0.00067 -0.00031 0.00039 2.11725 A3 2.05328 0.00014 -0.00061 0.00028 -0.00031 2.05298 A4 2.13197 0.00022 0.00141 0.00090 0.00213 2.13410 A5 2.11317 0.00000 -0.00011 -0.00015 -0.00017 2.11300 A6 2.03356 -0.00025 -0.00104 -0.00079 -0.00175 2.03181 A7 2.02844 0.00017 -0.00062 -0.00008 -0.00089 2.02755 A8 2.11165 -0.00017 0.00075 0.00001 0.00089 2.11254 A9 2.14306 0.00000 -0.00018 0.00008 0.00002 2.14308 A10 2.03283 -0.00023 0.00071 -0.00152 -0.00090 2.03194 A11 2.15066 0.00123 -0.00010 0.00112 0.00117 2.15183 A12 1.70094 -0.00208 -0.00198 -0.00507 -0.00699 1.69395 A13 2.09925 -0.00104 -0.00061 0.00038 -0.00021 2.09904 A14 2.07093 -0.00119 0.00009 0.00665 0.00669 2.07761 A15 2.10387 0.00112 -0.00020 -0.00024 -0.00053 2.10334 A16 2.03260 -0.00007 0.00067 0.00030 0.00097 2.03357 A17 2.12417 -0.00082 -0.00084 -0.00092 -0.00170 2.12247 A18 1.70657 0.00096 -0.00021 0.00154 0.00145 1.70802 A19 1.59227 0.00167 0.00184 -0.00054 0.00114 1.59341 A20 2.08249 -0.00067 0.00018 -0.00036 -0.00018 2.08231 A21 2.06973 0.00031 -0.00065 0.00036 -0.00028 2.06945 A22 2.12467 0.00031 0.00065 -0.00007 0.00057 2.12524 A23 2.15131 0.00000 0.00050 -0.00040 0.00007 2.15139 A24 2.16265 -0.00017 -0.00090 0.00022 -0.00071 2.16193 A25 1.96922 0.00018 0.00048 0.00019 0.00064 1.96986 A26 2.16227 -0.00026 -0.00037 0.00014 -0.00021 2.16206 A27 2.15022 0.00021 0.00054 0.00031 0.00087 2.15110 A28 1.97060 0.00005 -0.00020 -0.00044 -0.00061 1.96999 A29 1.77922 -0.00027 -0.00184 -0.00346 -0.00532 1.77390 A30 2.14231 -0.00109 -0.00458 -0.00424 -0.00859 2.13373 A31 2.32626 0.00100 -0.00162 -0.00003 -0.00165 2.32461 D1 0.21091 -0.00016 -0.00723 -0.00363 -0.01092 0.20000 D2 -3.03580 -0.00046 -0.00444 -0.00410 -0.00856 -3.04436 D3 -3.00794 -0.00025 -0.00690 -0.00234 -0.00927 -3.01721 D4 0.02853 -0.00055 -0.00411 -0.00281 -0.00691 0.02162 D5 0.04725 -0.00024 -0.00153 -0.00326 -0.00479 0.04246 D6 3.07056 -0.00066 0.00022 -0.00395 -0.00369 3.06687 D7 -3.01981 -0.00014 -0.00191 -0.00448 -0.00641 -3.02622 D8 0.00350 -0.00057 -0.00016 -0.00517 -0.00531 -0.00181 D9 -0.15104 -0.00041 0.01357 0.01373 0.02732 -0.12372 D10 2.98244 -0.00060 0.01462 0.01511 0.02975 3.01219 D11 3.09115 -0.00013 0.01084 0.01415 0.02499 3.11614 D12 -0.05855 -0.00033 0.01189 0.01553 0.02742 -0.03113 D13 -0.14026 0.00121 -0.01135 -0.01651 -0.02784 -0.16810 D14 2.96932 -0.00013 -0.00818 -0.01717 -0.02538 2.94393 D15 -1.01711 -0.00295 -0.01003 -0.01195 -0.02198 -1.03909 D16 3.00960 0.00141 -0.01242 -0.01792 -0.03032 2.97928 D17 -0.16401 0.00007 -0.00925 -0.01858 -0.02786 -0.19187 D18 2.13275 -0.00275 -0.01110 -0.01336 -0.02446 2.10829 D19 0.01198 -0.00037 -0.00680 -0.00067 -0.00746 0.00451 D20 -3.13071 0.00024 -0.01427 0.01079 -0.00348 -3.13419 D21 -3.13827 -0.00058 -0.00567 0.00081 -0.00488 3.14004 D22 0.00223 0.00003 -0.01314 0.01227 -0.00089 0.00135 D23 0.39528 -0.00133 0.00341 0.01077 0.01417 0.40945 D24 -2.96902 -0.00029 0.00148 0.00644 0.00788 -2.96113 D25 -2.71530 -0.00007 0.00036 0.01139 0.01176 -2.70353 D26 0.20359 0.00096 -0.00157 0.00707 0.00547 0.20907 D27 -0.02274 -0.00040 0.00228 0.00687 0.00915 -0.01358 D28 3.13469 -0.00069 -0.00237 0.00588 0.00353 3.13822 D29 3.08567 -0.00178 0.00559 0.00615 0.01169 3.09736 D30 -0.04009 -0.00207 0.00095 0.00517 0.00607 -0.03403 D31 -2.15770 0.00296 0.00522 0.00633 0.01159 -2.14611 D32 0.99973 0.00266 0.00058 0.00535 0.00597 1.00569 D33 -0.20715 0.00111 0.00773 0.00453 0.01219 -0.19496 D34 2.14077 0.00005 0.00613 0.00630 0.01231 2.15308 D35 -0.35371 0.00091 0.00351 -0.00061 0.00292 -0.35080 D36 2.91002 0.00134 0.00180 0.00007 0.00184 2.91186 D37 3.02245 -0.00030 0.00533 0.00378 0.00918 3.03162 D38 0.00299 0.00014 0.00362 0.00446 0.00810 0.01109 D39 1.34156 -0.00274 0.00350 0.00363 0.00725 1.34880 D40 -1.67790 -0.00230 0.00179 0.00432 0.00617 -1.67173 D41 -1.01562 -0.00028 0.00401 -0.00153 0.00253 -1.01309 D42 3.13403 0.00015 0.00450 -0.00068 0.00390 3.13793 D43 2.46492 -0.00041 -0.00265 0.00017 -0.00243 2.46249 D44 1.89088 0.00021 -0.00349 0.00180 -0.00174 1.88915 Item Value Threshold Converged? Maximum Force 0.002386 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.078724 0.001800 NO RMS Displacement 0.017369 0.001200 NO Predicted change in Energy=-3.248798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060241 -1.081200 -0.158787 2 6 0 1.841320 -1.653791 -0.314886 3 6 0 0.649999 -0.875802 -0.688793 4 6 0 0.817299 0.602550 -0.728502 5 6 0 2.089982 1.139654 -0.176980 6 6 0 3.204936 0.352404 -0.112133 7 1 0 -0.639882 -2.556060 -0.955394 8 1 0 3.953640 -1.685460 0.005458 9 1 0 1.716878 -2.734684 -0.260635 10 6 0 -0.510278 -1.484054 -0.980395 11 6 0 -0.094108 1.432667 -1.256956 12 1 0 2.145120 2.222943 -0.043357 13 1 0 4.187644 0.768726 0.084443 14 1 0 -1.017615 1.103549 -1.707980 15 8 0 1.848965 -1.218956 3.150123 16 8 0 1.487449 0.899572 1.658036 17 16 0 1.193250 -0.395005 2.204723 18 1 0 -1.408156 -0.960120 -1.265779 19 1 0 0.026848 2.507613 -1.282748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355727 0.000000 3 C 2.476360 1.471162 0.000000 4 C 2.861884 2.512125 1.488319 0.000000 5 C 2.423618 2.807879 2.529341 1.487407 0.000000 6 C 1.441643 2.434210 2.892876 2.478567 1.366414 7 H 4.062106 2.716745 2.134979 3.485925 4.660085 8 H 1.090995 2.136708 3.471538 3.950991 3.389361 9 H 2.132840 1.089384 2.185633 3.487876 3.893160 10 C 3.685911 2.449842 1.342105 2.485926 3.780301 11 C 4.180361 3.762925 2.491092 1.341276 2.454069 12 H 3.430471 3.898088 3.500600 2.204134 1.092892 13 H 2.180006 3.396070 3.977098 3.470983 2.146186 14 H 4.878732 4.209173 2.781637 2.139458 3.464451 15 O 3.526337 3.492196 4.036404 4.407489 4.085431 16 O 3.114158 3.246122 3.059556 2.496575 1.946271 17 S 3.089126 2.890150 2.983073 3.120940 2.971838 18 H 4.605069 3.456077 2.139164 2.771868 4.222736 19 H 4.831597 4.641804 3.491217 2.135711 2.711191 6 7 8 9 10 6 C 0.000000 7 H 4.894168 0.000000 8 H 2.174230 4.773011 0.000000 9 H 3.430231 2.463517 2.484911 0.000000 10 C 4.234298 1.080101 4.575920 2.653744 0.000000 11 C 3.655309 4.037172 5.263143 4.651790 2.959214 12 H 2.151013 5.605972 4.306825 4.980830 4.655213 13 H 1.085210 5.953191 2.466582 4.300889 5.317836 14 H 4.576121 3.755236 5.952127 4.929938 2.735408 15 O 3.866542 4.983722 3.812638 3.734722 4.764189 16 O 2.526391 4.826691 3.936433 4.116036 4.078469 17 S 3.158057 4.244629 3.757898 3.438935 3.772667 18 H 4.932975 1.798223 5.557969 3.731652 1.078023 19 H 4.014412 5.117858 5.887362 5.602017 4.038976 11 12 13 14 15 11 C 0.000000 12 H 2.666740 0.000000 13 H 4.535810 2.510575 0.000000 14 H 1.079169 3.745251 5.515397 0.000000 15 O 5.498090 4.704540 4.338052 6.100203 0.000000 16 O 3.358972 2.253571 3.127998 4.200834 2.616330 17 S 4.120789 3.579606 3.849190 4.737386 1.415147 18 H 2.729878 4.924630 6.010407 2.146344 5.493271 19 H 1.082037 2.470668 4.712235 1.800867 6.071060 16 17 18 19 16 O 0.000000 17 S 1.435740 0.000000 18 H 4.515714 4.373906 0.000000 19 H 3.656140 4.684884 3.752958 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285866 0.158089 1.966691 2 6 0 0.217411 -0.958874 1.386086 3 6 0 1.189858 -0.901165 0.283665 4 6 0 1.471481 0.450035 -0.273148 5 6 0 0.586314 1.553215 0.187127 6 6 0 -0.081811 1.456851 1.375155 7 1 0 1.585687 -2.998295 0.224499 8 1 0 -0.915843 0.100345 2.855547 9 1 0 -0.010164 -1.948623 1.780251 10 6 0 1.783216 -2.014302 -0.174699 11 6 0 2.481527 0.701886 -1.118960 12 1 0 0.674263 2.503683 -0.345121 13 1 0 -0.560280 2.316614 1.832927 14 1 0 3.182028 -0.045360 -1.458853 15 8 0 -2.786799 -0.682691 -0.372856 16 8 0 -0.862790 0.982958 -0.980296 17 16 0 -1.507607 -0.291549 -0.834715 18 1 0 2.506120 -2.024048 -0.974355 19 1 0 2.683826 1.683929 -1.525740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4084720 0.8909536 0.8598660 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9512929586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.014495 0.001745 0.003423 Ang= 1.72 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) = 0.682240235835E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 0.000704478 0.000403824 0.000205161 2 6 -0.000727857 -0.000638474 -0.000358253 3 6 0.001342300 0.000979335 0.001172139 4 6 -0.000668635 0.000330207 -0.001016959 5 6 0.006514236 0.002861457 -0.020986263 6 6 0.000843944 0.000026409 -0.000438072 7 1 0.000143453 0.000281318 -0.000379232 8 1 0.000021876 -0.000086811 -0.000020642 9 1 -0.000031147 0.000023816 -0.000138833 10 6 -0.001007042 -0.001282440 0.000511170 11 6 0.000859789 0.000970655 -0.000062165 12 1 0.000317025 -0.000006710 -0.000097164 13 1 -0.000106993 0.000084930 0.000142708 14 1 -0.000388678 -0.000410891 -0.000067921 15 8 -0.000681247 0.000272320 -0.000776733 16 8 -0.007686999 -0.002854014 0.020696654 17 16 0.000929066 -0.000614290 0.001725521 18 1 -0.000332087 0.000312393 -0.000224264 19 1 -0.000045484 -0.000653035 0.000113148 ------------------------------------------------------------------- Cartesian Forces: Max 0.020986263 RMS 0.004202007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016821291 RMS 0.002030287 Search for a local minimum. Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -6.15D-05 DEPred=-3.25D-05 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 4.0324D+00 2.9201D-01 Trust test= 1.89D+00 RLast= 9.73D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00667 0.01070 0.01304 0.01656 Eigenvalues --- 0.01899 0.01977 0.02135 0.02150 0.02177 Eigenvalues --- 0.02353 0.03021 0.03475 0.04291 0.04783 Eigenvalues --- 0.06315 0.11572 0.15243 0.15874 0.15924 Eigenvalues --- 0.15985 0.16023 0.16051 0.16196 0.17112 Eigenvalues --- 0.18991 0.20046 0.21511 0.22772 0.23606 Eigenvalues --- 0.25100 0.32074 0.32714 0.32958 0.33138 Eigenvalues --- 0.34817 0.34889 0.34964 0.35000 0.35259 Eigenvalues --- 0.39099 0.40963 0.43667 0.44808 0.45174 Eigenvalues --- 0.58443 0.63215 0.77840 0.892301000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.88946551D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62444 -0.25379 -0.92143 0.37857 0.17222 Iteration 1 RMS(Cart)= 0.02065349 RMS(Int)= 0.00011747 Iteration 2 RMS(Cart)= 0.00018517 RMS(Int)= 0.00004289 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004289 Iteration 1 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56195 0.00096 0.00163 -0.00095 0.00069 2.56264 R2 2.72431 -0.00008 0.00066 -0.00037 0.00035 2.72466 R3 2.06168 0.00006 0.00019 -0.00023 -0.00004 2.06164 R4 2.78009 -0.00012 -0.00005 0.00011 0.00003 2.78012 R5 2.05864 -0.00003 0.00031 -0.00014 0.00017 2.05881 R6 5.46159 0.00101 0.00000 0.00000 0.00000 5.46159 R7 2.81251 -0.00037 -0.00105 -0.00022 -0.00131 2.81121 R8 2.53621 0.00137 0.00150 0.00031 0.00181 2.53802 R9 2.81079 -0.00085 0.00041 0.00031 0.00072 2.81152 R10 2.53464 -0.00034 0.00081 -0.00145 -0.00064 2.53401 R11 4.71784 0.00475 0.00391 0.00326 0.00719 4.72503 R12 2.58215 0.00024 0.00107 -0.00033 0.00078 2.58293 R13 2.06527 0.00000 0.00005 -0.00003 0.00002 2.06529 R14 3.67792 0.01682 0.00000 0.00000 0.00000 3.67792 R15 2.05075 -0.00004 0.00013 -0.00038 -0.00025 2.05050 R16 2.04110 -0.00031 -0.00091 -0.00046 -0.00137 2.03973 R17 2.03717 0.00049 0.00136 0.00023 0.00159 2.03876 R18 2.03933 0.00049 0.00116 0.00056 0.00172 2.04105 R19 2.04475 -0.00066 -0.00115 -0.00089 -0.00204 2.04272 R20 2.67424 -0.00099 0.00022 -0.00108 -0.00086 2.67338 R21 2.71316 0.00063 0.00315 -0.00158 0.00157 2.71472 A1 2.11059 -0.00012 -0.00016 0.00013 -0.00008 2.11051 A2 2.11725 -0.00004 0.00046 -0.00060 -0.00012 2.11713 A3 2.05298 0.00015 -0.00017 0.00042 0.00027 2.05325 A4 2.13410 0.00009 0.00158 0.00017 0.00162 2.13572 A5 2.11300 -0.00003 0.00018 -0.00017 0.00009 2.11309 A6 2.03181 -0.00008 -0.00164 0.00011 -0.00146 2.03036 A7 2.02755 0.00005 -0.00077 0.00016 -0.00076 2.02680 A8 2.11254 -0.00005 0.00053 0.00026 0.00092 2.11345 A9 2.14308 0.00000 0.00013 -0.00042 -0.00017 2.14292 A10 2.03194 -0.00005 -0.00041 -0.00174 -0.00228 2.02965 A11 2.15183 0.00109 0.00094 0.00098 0.00202 2.15385 A12 1.69395 -0.00210 -0.00541 -0.00553 -0.01096 1.68299 A13 2.09904 -0.00108 -0.00048 0.00080 0.00037 2.09941 A14 2.07761 -0.00106 0.00429 0.00475 0.00903 2.08664 A15 2.10334 0.00107 -0.00028 -0.00017 -0.00053 2.10281 A16 2.03357 -0.00014 0.00119 0.00057 0.00177 2.03534 A17 2.12247 -0.00067 -0.00199 -0.00106 -0.00303 2.11944 A18 1.70802 0.00081 0.00158 0.00121 0.00285 1.71087 A19 1.59341 0.00170 0.00154 0.00024 0.00171 1.59512 A20 2.08231 -0.00059 -0.00047 -0.00021 -0.00068 2.08163 A21 2.06945 0.00032 0.00010 0.00049 0.00060 2.07005 A22 2.12524 0.00023 0.00040 -0.00041 -0.00001 2.12523 A23 2.15139 0.00006 0.00002 0.00075 0.00080 2.15219 A24 2.16193 -0.00013 -0.00051 -0.00134 -0.00182 2.16012 A25 1.96986 0.00006 0.00036 0.00060 0.00099 1.97086 A26 2.16206 -0.00034 -0.00054 -0.00205 -0.00259 2.15946 A27 2.15110 0.00010 0.00047 0.00102 0.00149 2.15259 A28 1.96999 0.00024 0.00013 0.00101 0.00114 1.97113 A29 1.77390 -0.00005 -0.00329 0.00081 -0.00246 1.77144 A30 2.13373 -0.00084 -0.00656 -0.00067 -0.00716 2.12657 A31 2.32461 0.00102 -0.00079 0.00343 0.00264 2.32725 D1 0.20000 -0.00007 -0.00925 -0.00137 -0.01060 0.18939 D2 -3.04436 -0.00037 -0.00771 0.00003 -0.00766 -3.05201 D3 -3.01721 -0.00018 -0.00730 -0.00215 -0.00944 -3.02665 D4 0.02162 -0.00048 -0.00576 -0.00075 -0.00649 0.01513 D5 0.04246 -0.00026 -0.00313 -0.00361 -0.00672 0.03573 D6 3.06687 -0.00070 -0.00272 -0.00483 -0.00753 3.05934 D7 -3.02622 -0.00014 -0.00503 -0.00281 -0.00783 -3.03405 D8 -0.00181 -0.00059 -0.00462 -0.00404 -0.00864 -0.01045 D9 -0.12372 -0.00053 0.02163 0.01007 0.03172 -0.09200 D10 3.01219 -0.00068 0.02126 0.00952 0.03079 3.04298 D11 3.11614 -0.00025 0.02006 0.00874 0.02884 -3.13821 D12 -0.03113 -0.00040 0.01969 0.00820 0.02790 -0.00323 D13 -0.16810 0.00131 -0.02173 -0.01335 -0.03506 -0.20316 D14 2.94393 -0.00010 -0.01900 -0.01170 -0.03070 2.91323 D15 -1.03909 -0.00285 -0.01758 -0.00972 -0.02729 -1.06638 D16 2.97928 0.00146 -0.02132 -0.01280 -0.03411 2.94517 D17 -0.19187 0.00005 -0.01859 -0.01115 -0.02976 -0.22163 D18 2.10829 -0.00270 -0.01716 -0.00917 -0.02634 2.08195 D19 0.00451 -0.00025 -0.00671 -0.00789 -0.01458 -0.01007 D20 -3.13419 0.00017 -0.00098 -0.00835 -0.00931 3.13969 D21 3.14004 -0.00041 -0.00709 -0.00847 -0.01558 3.12447 D22 0.00135 0.00001 -0.00136 -0.00893 -0.01031 -0.00896 D23 0.40945 -0.00137 0.01116 0.00932 0.02044 0.42989 D24 -2.96113 -0.00021 0.00573 0.00608 0.01174 -2.94939 D25 -2.70353 -0.00004 0.00850 0.00772 0.01620 -2.68733 D26 0.20907 0.00112 0.00306 0.00447 0.00750 0.21657 D27 -0.01358 -0.00060 0.00987 -0.00906 0.00082 -0.01277 D28 3.13822 -0.00069 0.00169 -0.00619 -0.00450 3.13371 D29 3.09736 -0.00204 0.01271 -0.00738 0.00529 3.10265 D30 -0.03403 -0.00213 0.00453 -0.00452 -0.00003 -0.03405 D31 -2.14611 0.00279 0.01263 -0.00658 0.00609 -2.14001 D32 1.00569 0.00270 0.00445 -0.00371 0.00077 1.00647 D33 -0.19496 0.00112 0.01083 0.00482 0.01568 -0.17928 D34 2.15308 -0.00005 0.01041 0.00459 0.01499 2.16807 D35 -0.35080 0.00090 0.00202 -0.00076 0.00127 -0.34953 D36 2.91186 0.00135 0.00161 0.00044 0.00206 2.91392 D37 3.03162 -0.00041 0.00732 0.00243 0.00974 3.04136 D38 0.01109 0.00005 0.00690 0.00363 0.01053 0.02162 D39 1.34880 -0.00281 0.00492 0.00159 0.00653 1.35534 D40 -1.67173 -0.00235 0.00450 0.00279 0.00732 -1.66440 D41 -1.01309 -0.00025 0.00377 0.00210 0.00587 -1.00722 D42 3.13793 0.00003 0.00531 0.00299 0.00831 -3.13694 D43 2.46249 -0.00043 -0.00201 -0.00492 -0.00699 2.45550 D44 1.88915 0.00024 -0.00248 -0.00538 -0.00780 1.88135 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.102158 0.001800 NO RMS Displacement 0.020659 0.001200 NO Predicted change in Energy=-3.546657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064362 -1.076327 -0.163821 2 6 0 1.847261 -1.651435 -0.327838 3 6 0 0.650043 -0.873635 -0.682883 4 6 0 0.820021 0.603332 -0.734900 5 6 0 2.086421 1.141257 -0.168873 6 6 0 3.204150 0.357384 -0.102207 7 1 0 -0.647010 -2.552434 -0.928745 8 1 0 3.959559 -1.679444 -0.005410 9 1 0 1.727327 -2.733695 -0.291957 10 6 0 -0.517918 -1.480993 -0.948966 11 6 0 -0.082595 1.431617 -1.280197 12 1 0 2.140857 2.224305 -0.032931 13 1 0 4.183351 0.775355 0.107217 14 1 0 -1.002725 1.098751 -1.737503 15 8 0 1.844628 -1.237863 3.133869 16 8 0 1.472015 0.894647 1.661334 17 16 0 1.186699 -0.407813 2.196055 18 1 0 -1.421759 -0.953751 -1.211720 19 1 0 0.038843 2.505289 -1.311069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356092 0.000000 3 C 2.477790 1.471177 0.000000 4 C 2.860849 2.510956 1.487626 0.000000 5 C 2.423649 2.807418 2.527286 1.487790 0.000000 6 C 1.441827 2.434627 2.894141 2.478883 1.366828 7 H 4.066728 2.719242 2.135687 3.485486 4.657510 8 H 1.090972 2.136948 3.472922 3.949673 3.389943 9 H 2.133295 1.089476 2.184762 3.486424 3.893500 10 C 3.689571 2.451310 1.343063 2.486024 3.777211 11 C 4.176053 3.759859 2.491531 1.340940 2.454379 12 H 3.429893 3.898016 3.498885 2.205657 1.092903 13 H 2.180441 3.396454 3.978403 3.471418 2.146445 14 H 4.873257 4.203939 2.781038 2.138470 3.464856 15 O 3.519745 3.486325 4.015880 4.405359 4.077595 16 O 3.122739 3.252714 3.049232 2.500379 1.946270 17 S 3.088938 2.890150 2.965345 3.122076 2.966816 18 H 4.608514 3.457528 2.139731 2.770819 4.217097 19 H 4.826792 4.638478 3.490747 2.135334 2.712521 6 7 8 9 10 6 C 0.000000 7 H 4.897105 0.000000 8 H 2.174552 4.778612 0.000000 9 H 3.431002 2.464920 2.485239 0.000000 10 C 4.236794 1.079379 4.580118 2.653685 0.000000 11 C 3.652989 4.039151 5.257640 4.647822 2.963531 12 H 2.149602 5.602849 4.306703 4.981954 4.651606 13 H 1.085077 5.956490 2.467550 4.301723 5.320579 14 H 4.574015 3.756564 5.944978 4.922441 2.740786 15 O 3.855555 4.943803 3.810906 3.739994 4.723375 16 O 2.529628 4.804284 3.948652 4.128607 4.051810 17 S 3.152402 4.210256 3.761947 3.448507 3.734781 18 H 4.934483 1.798916 5.562409 3.732413 1.078866 19 H 4.011734 5.118313 5.881220 5.597903 4.041231 11 12 13 14 15 11 C 0.000000 12 H 2.669787 0.000000 13 H 4.533640 2.508163 0.000000 14 H 1.080078 3.748939 5.513888 0.000000 15 O 5.506749 4.701381 4.322418 6.107163 0.000000 16 O 3.370126 2.255188 3.127436 4.209286 2.618167 17 S 4.132667 3.578664 3.839668 4.747229 1.414690 18 H 2.736426 4.917501 6.012209 2.159815 5.443725 19 H 1.080959 2.476096 4.709687 1.801405 6.085189 16 17 18 19 16 O 0.000000 17 S 1.436570 0.000000 18 H 4.477158 4.326087 0.000000 19 H 3.671965 4.701452 3.756086 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289053 0.242036 1.960448 2 6 0 0.209467 -0.901460 1.428585 3 6 0 1.171879 -0.898364 0.315878 4 6 0 1.480253 0.429437 -0.279841 5 6 0 0.595654 1.554969 0.125353 6 6 0 -0.079684 1.513169 1.312952 7 1 0 1.528980 -3.003983 0.318378 8 1 0 -0.918040 0.225495 2.851696 9 1 0 -0.016327 -1.871799 1.869512 10 6 0 1.734790 -2.038184 -0.117434 11 6 0 2.507194 0.643316 -1.115164 12 1 0 0.694327 2.483944 -0.441839 13 1 0 -0.559776 2.393124 1.728382 14 1 0 3.203881 -0.124475 -1.417972 15 8 0 -2.782929 -0.678739 -0.346359 16 8 0 -0.848104 0.947356 -1.029783 17 16 0 -1.502318 -0.315114 -0.825069 18 1 0 2.443289 -2.086066 -0.929646 19 1 0 2.726017 1.607141 -1.552921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4082566 0.8946376 0.8620503 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0545325605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.018979 0.001730 0.004511 Ang= 2.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.677835924409E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 0.000317506 0.000410125 0.000141204 2 6 -0.000510744 -0.000540614 -0.000395034 3 6 0.000508253 -0.000009154 0.000317251 4 6 -0.000319531 0.000773552 0.000205678 5 6 0.007291563 0.003056598 -0.021490694 6 6 0.000256276 -0.000166384 -0.000188521 7 1 0.000029135 0.000060830 0.000025050 8 1 0.000012084 -0.000080817 -0.000109259 9 1 0.000029628 0.000059739 0.000060276 10 6 -0.000183279 -0.000154004 0.000228591 11 6 0.000056081 0.000258819 -0.000034527 12 1 -0.000018819 -0.000015415 0.000116397 13 1 -0.000067787 0.000071128 0.000029599 14 1 -0.000024135 -0.000189658 -0.000138662 15 8 -0.000498454 0.000229144 -0.000582376 16 8 -0.007685456 -0.003738169 0.020616520 17 16 0.000695873 0.000127804 0.001417283 18 1 0.000026673 0.000051307 -0.000183065 19 1 0.000085132 -0.000204831 -0.000035712 ------------------------------------------------------------------- Cartesian Forces: Max 0.021490694 RMS 0.004247186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016709219 RMS 0.002002254 Search for a local minimum. Step number 15 out of a maximum of 106 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= -4.40D-05 DEPred=-3.55D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 4.0324D+00 3.3887D-01 Trust test= 1.24D+00 RLast= 1.13D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00200 0.00629 0.01064 0.01334 0.01628 Eigenvalues --- 0.01917 0.02063 0.02139 0.02148 0.02175 Eigenvalues --- 0.02359 0.03146 0.03394 0.04347 0.04509 Eigenvalues --- 0.06397 0.11313 0.15010 0.15586 0.15876 Eigenvalues --- 0.15980 0.16024 0.16048 0.16164 0.17012 Eigenvalues --- 0.18602 0.19942 0.21775 0.22544 0.23619 Eigenvalues --- 0.25107 0.31886 0.32483 0.32719 0.33065 Eigenvalues --- 0.34824 0.34890 0.34957 0.34999 0.35284 Eigenvalues --- 0.39045 0.40953 0.43893 0.44974 0.45214 Eigenvalues --- 0.53908 0.65315 0.77114 0.879661000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.90189715D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11714 0.07662 -0.25469 -0.11444 0.17536 Iteration 1 RMS(Cart)= 0.00665349 RMS(Int)= 0.00002821 Iteration 2 RMS(Cart)= 0.00001838 RMS(Int)= 0.00002581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002581 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56264 0.00052 0.00047 0.00052 0.00097 2.56361 R2 2.72466 -0.00021 0.00008 -0.00002 0.00004 2.72470 R3 2.06164 0.00004 0.00003 0.00006 0.00009 2.06173 R4 2.78012 -0.00026 -0.00004 -0.00013 -0.00017 2.77995 R5 2.05881 -0.00006 -0.00008 -0.00004 -0.00011 2.05870 R6 5.46159 0.00111 0.00000 0.00000 0.00000 5.46159 R7 2.81121 -0.00013 -0.00032 0.00024 -0.00007 2.81113 R8 2.53802 0.00012 0.00043 -0.00025 0.00018 2.53820 R9 2.81152 -0.00114 0.00032 0.00018 0.00054 2.81205 R10 2.53401 -0.00008 0.00057 -0.00017 0.00040 2.53441 R11 4.72503 0.00465 -0.00148 0.00010 -0.00138 4.72365 R12 2.58293 -0.00013 0.00044 0.00006 0.00049 2.58342 R13 2.06529 0.00000 -0.00004 0.00003 0.00000 2.06528 R14 3.67792 0.01671 0.00000 0.00000 0.00000 3.67792 R15 2.05050 -0.00003 -0.00010 -0.00007 -0.00017 2.05033 R16 2.03973 -0.00006 -0.00065 0.00001 -0.00064 2.03909 R17 2.03876 0.00005 0.00070 -0.00012 0.00057 2.03933 R18 2.04105 0.00014 0.00084 0.00011 0.00095 2.04200 R19 2.04272 -0.00019 -0.00098 -0.00012 -0.00110 2.04161 R20 2.67338 -0.00075 -0.00062 -0.00061 -0.00122 2.67215 R21 2.71472 -0.00003 0.00017 -0.00032 -0.00015 2.71458 A1 2.11051 0.00001 -0.00016 0.00014 0.00000 2.11051 A2 2.11713 -0.00011 -0.00008 -0.00028 -0.00036 2.11677 A3 2.05325 0.00009 0.00026 0.00018 0.00043 2.05368 A4 2.13572 0.00000 0.00008 -0.00032 -0.00017 2.13554 A5 2.11309 -0.00009 0.00023 0.00003 0.00023 2.11332 A6 2.03036 0.00006 -0.00037 0.00038 -0.00002 2.03034 A7 2.02680 -0.00005 0.00024 0.00011 0.00045 2.02725 A8 2.11345 0.00004 -0.00031 0.00038 0.00003 2.11349 A9 2.14292 0.00000 0.00002 -0.00047 -0.00049 2.14242 A10 2.02965 0.00008 -0.00088 -0.00079 -0.00161 2.02804 A11 2.15385 0.00096 0.00082 0.00020 0.00100 2.15485 A12 1.68299 -0.00207 -0.00149 -0.00369 -0.00518 1.67781 A13 2.09941 -0.00107 0.00010 0.00056 0.00063 2.10004 A14 2.08664 -0.00089 -0.00070 0.00466 0.00396 2.09061 A15 2.10281 0.00090 0.00041 -0.00043 0.00000 2.10282 A16 2.03534 -0.00023 0.00059 -0.00004 0.00054 2.03588 A17 2.11944 -0.00036 -0.00144 0.00038 -0.00109 2.11835 A18 1.71087 0.00064 0.00107 0.00089 0.00197 1.71284 A19 1.59512 0.00167 0.00157 -0.00053 0.00104 1.59616 A20 2.08163 -0.00046 -0.00040 -0.00001 -0.00038 2.08125 A21 2.07005 0.00022 0.00041 0.00023 0.00063 2.07069 A22 2.12523 0.00019 -0.00012 -0.00025 -0.00038 2.12485 A23 2.15219 -0.00001 0.00006 0.00007 0.00014 2.15232 A24 2.16012 -0.00004 -0.00046 -0.00022 -0.00068 2.15944 A25 1.97086 0.00005 0.00035 0.00016 0.00051 1.97137 A26 2.15946 -0.00015 -0.00085 -0.00060 -0.00145 2.15801 A27 2.15259 0.00000 0.00042 0.00009 0.00051 2.15309 A28 1.97113 0.00015 0.00044 0.00050 0.00094 1.97207 A29 1.77144 0.00012 0.00241 0.00141 0.00384 1.77528 A30 2.12657 -0.00064 0.00021 0.00068 0.00090 2.12747 A31 2.32725 0.00070 0.00239 0.00195 0.00434 2.33159 D1 0.18939 0.00001 -0.00127 -0.00032 -0.00154 0.18785 D2 -3.05201 -0.00029 -0.00186 0.00078 -0.00105 -3.05306 D3 -3.02665 -0.00010 -0.00087 0.00040 -0.00045 -3.02709 D4 0.01513 -0.00039 -0.00146 0.00149 0.00005 0.01518 D5 0.03573 -0.00026 0.00006 -0.00258 -0.00251 0.03322 D6 3.05934 -0.00068 -0.00091 -0.00283 -0.00375 3.05559 D7 -3.03405 -0.00014 -0.00031 -0.00326 -0.00354 -3.03759 D8 -0.01045 -0.00056 -0.00128 -0.00351 -0.00478 -0.01523 D9 -0.09200 -0.00069 0.00260 0.00576 0.00837 -0.08363 D10 3.04298 -0.00071 0.00043 0.00713 0.00756 3.05055 D11 -3.13821 -0.00040 0.00313 0.00473 0.00788 -3.13033 D12 -0.00323 -0.00042 0.00096 0.00610 0.00708 0.00384 D13 -0.20316 0.00146 -0.00276 -0.00803 -0.01078 -0.21394 D14 2.91323 -0.00006 -0.00077 -0.00926 -0.01003 2.90320 D15 -1.06638 -0.00265 -0.00261 -0.00618 -0.00882 -1.07520 D16 2.94517 0.00149 -0.00054 -0.00944 -0.00996 2.93521 D17 -0.22163 -0.00004 0.00146 -0.01067 -0.00921 -0.23084 D18 2.08195 -0.00263 -0.00039 -0.00759 -0.00800 2.07395 D19 -0.01007 0.00003 -0.00289 0.00304 0.00016 -0.00990 D20 3.13969 0.00017 0.00198 0.00207 0.00406 -3.13943 D21 3.12447 0.00000 -0.00520 0.00451 -0.00069 3.12377 D22 -0.00896 0.00014 -0.00033 0.00355 0.00320 -0.00576 D23 0.42989 -0.00150 0.00198 0.00565 0.00760 0.43750 D24 -2.94939 -0.00014 -0.00028 0.00528 0.00497 -2.94442 D25 -2.68733 -0.00005 0.00004 0.00684 0.00687 -2.68046 D26 0.21657 0.00131 -0.00222 0.00648 0.00424 0.22081 D27 -0.01277 -0.00065 0.00252 -0.00141 0.00110 -0.01167 D28 3.13371 -0.00053 0.00123 0.00076 0.00197 3.13568 D29 3.10265 -0.00222 0.00458 -0.00270 0.00185 3.10450 D30 -0.03405 -0.00210 0.00328 -0.00054 0.00272 -0.03134 D31 -2.14001 0.00266 0.00479 -0.00094 0.00390 -2.13612 D32 1.00647 0.00278 0.00350 0.00122 0.00476 1.01123 D33 -0.17928 0.00106 0.00367 0.00312 0.00687 -0.17241 D34 2.16807 -0.00015 0.00294 0.00338 0.00636 2.17443 D35 -0.34953 0.00093 -0.00057 -0.00028 -0.00086 -0.35039 D36 2.91392 0.00137 0.00040 -0.00005 0.00035 2.91427 D37 3.04136 -0.00052 0.00153 0.00017 0.00167 3.04302 D38 0.02162 -0.00008 0.00249 0.00040 0.00288 0.02449 D39 1.35534 -0.00284 -0.00072 0.00016 -0.00058 1.35475 D40 -1.66440 -0.00240 0.00024 0.00038 0.00063 -1.66378 D41 -1.00722 -0.00012 0.00494 0.00218 0.00707 -1.00015 D42 -3.13694 -0.00013 0.00599 0.00179 0.00776 -3.12919 D43 2.45550 -0.00043 -0.00286 -0.00298 -0.00589 2.44961 D44 1.88135 0.00029 -0.00529 -0.00380 -0.00904 1.87231 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.023650 0.001800 NO RMS Displacement 0.006654 0.001200 NO Predicted change in Energy=-1.114131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.065559 -1.074437 -0.165779 2 6 0 1.848460 -1.650529 -0.330607 3 6 0 0.649927 -0.872434 -0.680156 4 6 0 0.820287 0.604290 -0.736544 5 6 0 2.085005 1.141965 -0.165793 6 6 0 3.203883 0.359237 -0.099650 7 1 0 -0.649959 -2.550287 -0.916230 8 1 0 3.961514 -1.677498 -0.011167 9 1 0 1.729621 -2.732986 -0.299129 10 6 0 -0.520035 -1.479338 -0.938870 11 6 0 -0.079425 1.431987 -1.288023 12 1 0 2.139172 2.224781 -0.027924 13 1 0 4.181768 0.778078 0.113677 14 1 0 -0.998552 1.097121 -1.747077 15 8 0 1.846175 -1.245936 3.129319 16 8 0 1.464419 0.890508 1.661667 17 16 0 1.186138 -0.413518 2.196072 18 1 0 -1.423925 -0.951224 -1.200946 19 1 0 0.043497 2.504763 -1.323383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356605 0.000000 3 C 2.478036 1.471087 0.000000 4 C 2.860969 2.511202 1.487587 0.000000 5 C 2.423618 2.807336 2.526226 1.488073 0.000000 6 C 1.441849 2.435091 2.894251 2.479358 1.367087 7 H 4.067725 2.719305 2.135563 3.485007 4.655740 8 H 1.091019 2.137233 3.473080 3.949688 3.390364 9 H 2.133846 1.089416 2.184623 3.486493 3.893498 10 C 3.690270 2.451338 1.343159 2.485740 3.775594 11 C 4.175227 3.759693 2.492351 1.341154 2.455254 12 H 3.429583 3.897968 3.497999 2.206261 1.092901 13 H 2.180787 3.397034 3.978474 3.471690 2.146377 14 H 4.871669 4.202552 2.781178 2.138278 3.465659 15 O 3.517666 3.483502 4.010314 4.406891 4.076380 16 O 3.124775 3.251694 3.042285 2.499649 1.946270 17 S 3.089882 2.890150 2.961556 3.125703 2.967473 18 H 4.608928 3.457604 2.139695 2.769798 4.214922 19 H 4.825306 4.637881 3.490982 2.135317 2.713851 6 7 8 9 10 6 C 0.000000 7 H 4.897370 0.000000 8 H 2.174884 4.779811 0.000000 9 H 3.431484 2.465075 2.485624 0.000000 10 C 4.237005 1.079039 4.580849 2.653649 0.000000 11 C 3.652826 4.040080 5.256277 4.647318 2.965106 12 H 2.149188 5.600858 4.306854 4.982042 4.649914 13 H 1.084986 5.956871 2.468592 4.302442 5.320783 14 H 4.573724 3.757048 5.942571 4.920285 2.742320 15 O 3.853076 4.929350 3.810978 3.738871 4.712068 16 O 2.531842 4.791161 3.953291 4.128530 4.039433 17 S 3.152584 4.198030 3.764606 3.449830 3.724897 18 H 4.934245 1.799191 5.562913 3.732667 1.079169 19 H 4.011090 5.118612 5.879122 5.596975 4.042088 11 12 13 14 15 11 C 0.000000 12 H 2.671806 0.000000 13 H 4.533225 2.507030 0.000000 14 H 1.080582 3.751321 5.513611 0.000000 15 O 5.512905 4.701054 4.318069 6.112416 0.000000 16 O 3.373030 2.256168 3.129361 4.210517 2.619949 17 S 4.140828 3.579812 3.837977 4.754295 1.414043 18 H 2.737692 4.915145 6.011864 2.162156 5.434299 19 H 1.080374 2.479608 4.708701 1.801898 6.094584 16 17 18 19 16 O 0.000000 17 S 1.436493 0.000000 18 H 4.464198 4.317555 0.000000 19 H 3.679044 4.712596 3.756616 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289564 0.271680 1.957104 2 6 0 0.204907 -0.881535 1.441379 3 6 0 1.164957 -0.897659 0.326865 4 6 0 1.484411 0.421262 -0.282490 5 6 0 0.600897 1.554660 0.103739 6 6 0 -0.076436 1.532572 1.291029 7 1 0 1.504585 -3.005922 0.349391 8 1 0 -0.917084 0.269913 2.849594 9 1 0 -0.022854 -1.844576 1.896906 10 6 0 1.717491 -2.046502 -0.096152 11 6 0 2.518055 0.621131 -1.113349 12 1 0 0.703344 2.475562 -0.475810 13 1 0 -0.555799 2.419779 1.691365 14 1 0 3.212295 -0.154731 -1.402706 15 8 0 -2.783874 -0.673988 -0.335952 16 8 0 -0.839953 0.932129 -1.047075 17 16 0 -1.503402 -0.321884 -0.821682 18 1 0 2.426788 -2.107263 -0.907208 19 1 0 2.745463 1.578597 -1.559166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4090137 0.8951146 0.8621322 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0740754859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006695 0.000624 0.002039 Ang= 0.81 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) = 0.676068121442E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 -0.000099775 0.000191852 0.000010049 2 6 -0.000009029 -0.000194328 -0.000233572 3 6 0.000274484 -0.000098024 0.000118390 4 6 -0.000221768 0.001027484 0.000390411 5 6 0.007456345 0.003103122 -0.021670057 6 6 -0.000133041 -0.000210666 -0.000034591 7 1 -0.000025813 -0.000075355 0.000082821 8 1 -0.000027832 -0.000035146 -0.000091843 9 1 0.000059712 0.000069227 0.000095165 10 6 -0.000130067 0.000113203 -0.000064251 11 6 0.000124285 -0.000426417 -0.000002561 12 1 -0.000131431 -0.000026161 0.000162981 13 1 -0.000024207 0.000034905 -0.000023930 14 1 0.000169056 -0.000053767 -0.000086900 15 8 -0.000255938 0.000110398 -0.000306239 16 8 -0.007552104 -0.003915120 0.020661489 17 16 0.000362040 0.000402342 0.000984053 18 1 0.000089379 -0.000040909 -0.000004097 19 1 0.000075705 0.000023359 0.000012682 ------------------------------------------------------------------- Cartesian Forces: Max 0.021670057 RMS 0.004266235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016635561 RMS 0.001990970 Search for a local minimum. Step number 16 out of a maximum of 106 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= -1.77D-05 DEPred=-1.11D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 4.0324D+00 1.1612D-01 Trust test= 1.59D+00 RLast= 3.87D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00178 0.00614 0.01128 0.01331 0.01538 Eigenvalues --- 0.01888 0.02031 0.02136 0.02170 0.02180 Eigenvalues --- 0.02360 0.03108 0.03359 0.04011 0.04574 Eigenvalues --- 0.05703 0.10645 0.12251 0.15446 0.15874 Eigenvalues --- 0.15981 0.16025 0.16052 0.16126 0.16467 Eigenvalues --- 0.17231 0.20020 0.21568 0.22731 0.24224 Eigenvalues --- 0.25103 0.32133 0.32704 0.32931 0.33522 Eigenvalues --- 0.34873 0.34932 0.34959 0.34996 0.35506 Eigenvalues --- 0.39194 0.41299 0.43959 0.44812 0.45188 Eigenvalues --- 0.57334 0.68191 0.82572 0.866251000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.83886977D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.44378 -1.34731 -0.40394 0.32725 -0.01978 Iteration 1 RMS(Cart)= 0.01398574 RMS(Int)= 0.00004667 Iteration 2 RMS(Cart)= 0.00007696 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000939 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56361 -0.00005 0.00146 -0.00099 0.00048 2.56410 R2 2.72470 -0.00030 -0.00001 -0.00030 -0.00032 2.72438 R3 2.06173 -0.00002 0.00013 -0.00014 -0.00001 2.06172 R4 2.77995 -0.00025 -0.00020 -0.00038 -0.00056 2.77939 R5 2.05870 -0.00007 -0.00022 -0.00023 -0.00045 2.05825 R6 5.46159 0.00110 0.00000 0.00000 0.00000 5.46159 R7 2.81113 -0.00015 0.00004 0.00019 0.00023 2.81136 R8 2.53820 0.00006 0.00104 -0.00068 0.00036 2.53856 R9 2.81205 -0.00139 0.00060 -0.00046 0.00013 2.81218 R10 2.53441 -0.00050 -0.00060 0.00033 -0.00027 2.53414 R11 4.72365 0.00463 -0.00300 0.00026 -0.00274 4.72092 R12 2.58342 -0.00038 0.00064 -0.00031 0.00031 2.58373 R13 2.06528 -0.00001 -0.00001 -0.00004 -0.00006 2.06523 R14 3.67792 0.01664 0.00000 0.00000 0.00000 3.67792 R15 2.05033 -0.00001 -0.00026 0.00003 -0.00024 2.05009 R16 2.03909 0.00008 -0.00073 0.00013 -0.00060 2.03848 R17 2.03933 -0.00009 0.00071 -0.00027 0.00045 2.03978 R18 2.04200 -0.00009 0.00119 -0.00023 0.00096 2.04297 R19 2.04161 0.00003 -0.00156 0.00032 -0.00123 2.04038 R20 2.67215 -0.00039 -0.00188 -0.00031 -0.00219 2.66997 R21 2.71458 -0.00021 -0.00045 -0.00036 -0.00081 2.71377 A1 2.11051 0.00006 0.00001 0.00014 0.00016 2.11067 A2 2.11677 -0.00011 -0.00064 -0.00031 -0.00095 2.11582 A3 2.05368 0.00005 0.00070 0.00012 0.00082 2.05449 A4 2.13554 0.00005 -0.00068 -0.00006 -0.00071 2.13483 A5 2.11332 -0.00015 0.00037 -0.00029 0.00007 2.11339 A6 2.03034 0.00008 0.00034 0.00040 0.00072 2.03106 A7 2.02725 -0.00021 0.00078 -0.00050 0.00030 2.02754 A8 2.11349 0.00013 -0.00006 0.00046 0.00040 2.11388 A9 2.14242 0.00008 -0.00073 0.00005 -0.00069 2.14173 A10 2.02804 0.00022 -0.00222 -0.00040 -0.00261 2.02543 A11 2.15485 0.00087 0.00124 0.00015 0.00141 2.15625 A12 1.67781 -0.00199 -0.00656 -0.00421 -0.01077 1.66704 A13 2.10004 -0.00112 0.00099 0.00020 0.00117 2.10121 A14 2.09061 -0.00087 0.00494 0.00607 0.01102 2.10163 A15 2.10282 0.00077 0.00005 -0.00102 -0.00097 2.10185 A16 2.03588 -0.00022 0.00063 0.00011 0.00074 2.03662 A17 2.11835 -0.00023 -0.00126 0.00102 -0.00023 2.11812 A18 1.71284 0.00055 0.00263 0.00024 0.00285 1.71569 A19 1.59616 0.00164 0.00119 -0.00096 0.00024 1.59640 A20 2.08125 -0.00038 -0.00054 0.00021 -0.00034 2.08091 A21 2.07069 0.00013 0.00102 -0.00012 0.00090 2.07159 A22 2.12485 0.00021 -0.00070 -0.00003 -0.00072 2.12413 A23 2.15232 0.00000 0.00025 -0.00001 0.00025 2.15257 A24 2.15944 -0.00001 -0.00091 -0.00018 -0.00110 2.15834 A25 1.97137 0.00001 0.00062 0.00020 0.00081 1.97218 A26 2.15801 -0.00005 -0.00222 -0.00008 -0.00230 2.15572 A27 2.15309 -0.00005 0.00059 -0.00009 0.00050 2.15359 A28 1.97207 0.00010 0.00161 0.00018 0.00179 1.97386 A29 1.77528 0.00013 0.00648 0.00193 0.00840 1.78368 A30 2.12747 -0.00062 0.00288 0.00199 0.00484 2.13231 A31 2.33159 0.00038 0.00675 0.00130 0.00805 2.33964 D1 0.18785 0.00003 -0.00021 0.00073 0.00053 0.18839 D2 -3.05306 -0.00027 0.00023 0.00129 0.00152 -3.05154 D3 -3.02709 -0.00009 0.00102 0.00005 0.00107 -3.02602 D4 0.01518 -0.00039 0.00145 0.00060 0.00205 0.01723 D5 0.03322 -0.00025 -0.00303 -0.00339 -0.00642 0.02680 D6 3.05559 -0.00063 -0.00511 -0.00280 -0.00791 3.04768 D7 -3.03759 -0.00013 -0.00416 -0.00271 -0.00686 -3.04446 D8 -0.01523 -0.00052 -0.00624 -0.00212 -0.00836 -0.02358 D9 -0.08363 -0.00073 0.00765 0.00533 0.01298 -0.07064 D10 3.05055 -0.00072 0.00594 0.00677 0.01271 3.06325 D11 -3.13033 -0.00043 0.00723 0.00484 0.01207 -3.11826 D12 0.00384 -0.00042 0.00552 0.00627 0.01180 0.01564 D13 -0.21394 0.00149 -0.01134 -0.00848 -0.01982 -0.23376 D14 2.90320 -0.00005 -0.01070 -0.01067 -0.02138 2.88181 D15 -1.07520 -0.00260 -0.00930 -0.00616 -0.01545 -1.09065 D16 2.93521 0.00147 -0.00960 -0.00994 -0.01955 2.91566 D17 -0.23084 -0.00006 -0.00897 -0.01213 -0.02110 -0.25195 D18 2.07395 -0.00262 -0.00756 -0.00762 -0.01517 2.05878 D19 -0.00990 0.00006 0.00109 -0.00245 -0.00136 -0.01126 D20 -3.13943 0.00002 0.00570 -0.00330 0.00239 -3.13704 D21 3.12377 0.00008 -0.00073 -0.00092 -0.00165 3.12213 D22 -0.00576 0.00003 0.00388 -0.00177 0.00210 -0.00365 D23 0.43750 -0.00154 0.00905 0.00613 0.01518 0.45268 D24 -2.94442 -0.00013 0.00630 0.00680 0.01311 -2.93132 D25 -2.68046 -0.00009 0.00844 0.00825 0.01668 -2.66378 D26 0.22081 0.00133 0.00569 0.00892 0.01460 0.23541 D27 -0.01167 -0.00065 -0.00111 -0.00149 -0.00259 -0.01426 D28 3.13568 -0.00055 0.00132 -0.00183 -0.00050 3.13518 D29 3.10450 -0.00223 -0.00049 -0.00377 -0.00426 3.10024 D30 -0.03134 -0.00213 0.00193 -0.00411 -0.00217 -0.03351 D31 -2.13612 0.00261 0.00255 -0.00171 0.00083 -2.13529 D32 1.01123 0.00271 0.00498 -0.00205 0.00291 1.01415 D33 -0.17241 0.00108 0.00783 0.00230 0.01011 -0.16230 D34 2.17443 -0.00017 0.00707 0.00300 0.01004 2.18446 D35 -0.35039 0.00096 -0.00186 -0.00015 -0.00202 -0.35241 D36 2.91427 0.00137 0.00016 -0.00075 -0.00059 2.91367 D37 3.04302 -0.00053 0.00074 -0.00070 0.00003 3.04306 D38 0.02449 -0.00013 0.00276 -0.00131 0.00146 0.02595 D39 1.35475 -0.00278 -0.00207 0.00006 -0.00201 1.35274 D40 -1.66378 -0.00238 -0.00004 -0.00054 -0.00058 -1.66436 D41 -1.00015 -0.00009 0.00958 0.00130 0.01091 -0.98924 D42 -3.12919 -0.00022 0.01033 0.00041 0.01075 -3.11844 D43 2.44961 -0.00046 -0.00824 -0.00264 -0.01087 2.43874 D44 1.87231 0.00036 -0.01279 -0.00286 -0.01566 1.85665 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.049054 0.001800 NO RMS Displacement 0.013989 0.001200 NO Predicted change in Energy=-1.584747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067381 -1.069894 -0.171772 2 6 0 1.850764 -1.647979 -0.335267 3 6 0 0.649731 -0.869855 -0.674769 4 6 0 0.820965 0.606565 -0.739104 5 6 0 2.081966 1.144049 -0.159835 6 6 0 3.202679 0.363441 -0.096347 7 1 0 -0.655435 -2.546223 -0.891874 8 1 0 3.964991 -1.672641 -0.025806 9 1 0 1.734473 -2.730622 -0.309353 10 6 0 -0.524095 -1.475864 -0.918644 11 6 0 -0.071689 1.432126 -1.304721 12 1 0 2.133565 2.226061 -0.015072 13 1 0 4.178515 0.783685 0.122879 14 1 0 -0.985203 1.093106 -1.773035 15 8 0 1.845960 -1.263452 3.122285 16 8 0 1.451925 0.879935 1.662598 17 16 0 1.183677 -0.425607 2.197276 18 1 0 -1.429013 -0.946227 -1.175013 19 1 0 0.052373 2.503942 -1.344970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356861 0.000000 3 C 2.477509 1.470789 0.000000 4 C 2.859854 2.511283 1.487708 0.000000 5 C 2.423371 2.807072 2.524334 1.488142 0.000000 6 C 1.441680 2.435276 2.893637 2.478873 1.367252 7 H 4.069085 2.719869 2.135604 3.484705 4.652671 8 H 1.091015 2.136897 3.472256 3.948224 3.390794 9 H 2.133915 1.089179 2.184640 3.486546 3.893095 10 C 3.690709 2.451512 1.343351 2.485545 3.772438 11 C 4.171023 3.758020 2.493271 1.341008 2.456009 12 H 3.429268 3.897523 3.495949 2.206787 1.092872 13 H 2.181099 3.397251 3.977782 3.470955 2.145998 14 H 4.864777 4.198028 2.780722 2.137283 3.465911 15 O 3.518543 3.478872 4.000437 4.411111 4.077263 16 O 3.126730 3.246673 3.027963 2.498201 1.946271 17 S 3.094484 2.890151 2.954843 3.133571 2.970979 18 H 4.608616 3.457538 2.139452 2.768317 4.210323 19 H 4.820682 4.635964 3.491205 2.134911 2.715346 6 7 8 9 10 6 C 0.000000 7 H 4.897351 0.000000 8 H 2.175252 4.781376 0.000000 9 H 3.431359 2.466778 2.484941 0.000000 10 C 4.236515 1.078719 4.581242 2.654578 0.000000 11 C 3.650170 4.042086 5.250712 4.645584 2.968186 12 H 2.149177 5.596606 4.307448 4.981424 4.645842 13 H 1.084860 5.956936 2.470068 4.302386 5.320233 14 H 4.569689 3.758977 5.933514 4.915273 2.746309 15 O 3.853188 4.900607 3.816831 3.733785 4.689497 16 O 2.534915 4.764960 3.960032 4.123657 4.014630 17 S 3.155894 4.173990 3.772650 3.449588 3.705197 18 H 4.932679 1.799604 5.562700 3.733775 1.079405 19 H 4.008146 5.119615 5.873042 5.594875 4.043875 11 12 13 14 15 11 C 0.000000 12 H 2.675196 0.000000 13 H 4.530204 2.506252 0.000000 14 H 1.081093 3.755095 5.509466 0.000000 15 O 5.526472 4.701322 4.316019 6.126419 0.000000 16 O 3.381019 2.256383 3.132777 4.217654 2.622987 17 S 4.158256 3.581636 3.838563 4.772201 1.412885 18 H 2.741481 4.909261 6.010116 2.171055 5.412287 19 H 1.079723 2.485399 4.705201 1.802848 6.112821 16 17 18 19 16 O 0.000000 17 S 1.436063 0.000000 18 H 4.436970 4.297619 0.000000 19 H 3.693454 4.733879 3.758598 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284549 0.341062 1.948267 2 6 0 0.196296 -0.833740 1.468995 3 6 0 1.150411 -0.895414 0.351373 4 6 0 1.492384 0.401793 -0.291731 5 6 0 0.614534 1.553173 0.052175 6 6 0 -0.063265 1.576751 1.239360 7 1 0 1.452097 -3.008349 0.424140 8 1 0 -0.906739 0.374313 2.843859 9 1 0 -0.039148 -1.778678 1.956815 10 6 0 1.679530 -2.064484 -0.045995 11 6 0 2.539206 0.568445 -1.113129 12 1 0 0.723044 2.452824 -0.558743 13 1 0 -0.537689 2.480396 1.607149 14 1 0 3.230456 -0.222982 -1.367251 15 8 0 -2.788052 -0.663762 -0.310703 16 8 0 -0.825649 0.897062 -1.080680 17 16 0 -1.507934 -0.337653 -0.811897 18 1 0 2.385442 -2.156743 -0.857348 19 1 0 2.781813 1.509759 -1.583100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4107852 0.8959282 0.8617916 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1194961991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.015691 0.000583 0.004718 Ang= 1.88 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) = 0.673651454633E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 -0.000179911 -0.000094560 -0.000038450 2 6 0.000304663 0.000041397 -0.000155338 3 6 -0.000278188 -0.000240960 -0.000192092 4 6 0.000078665 0.000899907 0.000646498 5 6 0.007557770 0.003340946 -0.021606120 6 6 -0.000389954 -0.000085330 0.000142673 7 1 -0.000078362 -0.000180819 0.000163854 8 1 0.000004243 0.000030074 -0.000019642 9 1 0.000030036 -0.000008069 0.000078465 10 6 0.000046957 0.000465686 -0.000351181 11 6 -0.000041568 -0.001002078 -0.000131341 12 1 -0.000192831 -0.000036331 0.000156696 13 1 0.000063365 -0.000019607 -0.000083436 14 1 0.000265117 0.000162932 0.000041998 15 8 0.000166296 -0.000104153 0.000177519 16 8 -0.007342020 -0.004039759 0.020816470 17 16 -0.000191850 0.000732640 0.000222378 18 1 0.000122674 -0.000141406 0.000142813 19 1 0.000054899 0.000279490 -0.000011765 ------------------------------------------------------------------- Cartesian Forces: Max 0.021606120 RMS 0.004277330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016485931 RMS 0.001972883 Search for a local minimum. Step number 17 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.42D-05 DEPred=-1.58D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 4.0324D+00 2.1631D-01 Trust test= 1.52D+00 RLast= 7.21D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00604 0.01109 0.01269 0.01455 Eigenvalues --- 0.01851 0.01976 0.02134 0.02170 0.02184 Eigenvalues --- 0.02364 0.02955 0.03405 0.03735 0.04689 Eigenvalues --- 0.05190 0.10232 0.11830 0.15505 0.15875 Eigenvalues --- 0.15983 0.16026 0.16054 0.16119 0.16369 Eigenvalues --- 0.17296 0.19981 0.21542 0.22808 0.25026 Eigenvalues --- 0.25642 0.32135 0.32708 0.32991 0.34090 Eigenvalues --- 0.34883 0.34919 0.34965 0.34996 0.36180 Eigenvalues --- 0.39789 0.41289 0.43703 0.44863 0.45180 Eigenvalues --- 0.59054 0.67634 0.80996 0.900901000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.61557637D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88775 -1.30130 0.19969 0.20643 0.00744 Iteration 1 RMS(Cart)= 0.00949335 RMS(Int)= 0.00003100 Iteration 2 RMS(Cart)= 0.00004267 RMS(Int)= 0.00001536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001536 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56410 -0.00016 -0.00012 0.00062 0.00050 2.56460 R2 2.72438 -0.00020 -0.00038 0.00040 0.00001 2.72439 R3 2.06172 -0.00002 -0.00003 0.00010 0.00007 2.06179 R4 2.77939 -0.00007 -0.00044 0.00039 -0.00003 2.77936 R5 2.05825 0.00001 -0.00039 0.00022 -0.00017 2.05808 R6 5.46159 0.00111 0.00000 0.00000 0.00000 5.46159 R7 2.81136 -0.00020 0.00052 -0.00003 0.00050 2.81187 R8 2.53856 -0.00014 -0.00013 0.00008 -0.00005 2.53852 R9 2.81218 -0.00143 -0.00027 0.00000 -0.00028 2.81190 R10 2.53414 -0.00049 -0.00030 -0.00036 -0.00067 2.53347 R11 4.72092 0.00469 -0.00345 -0.00019 -0.00364 4.71728 R12 2.58373 -0.00046 -0.00010 0.00013 0.00002 2.58375 R13 2.06523 -0.00002 -0.00005 -0.00007 -0.00012 2.06510 R14 3.67792 0.01649 0.00000 0.00000 0.00000 3.67792 R15 2.05009 0.00003 -0.00009 0.00014 0.00006 2.05015 R16 2.03848 0.00019 0.00003 0.00020 0.00023 2.03872 R17 2.03978 -0.00021 -0.00019 -0.00015 -0.00034 2.03944 R18 2.04297 -0.00029 0.00009 -0.00042 -0.00033 2.04264 R19 2.04038 0.00028 -0.00020 0.00044 0.00024 2.04062 R20 2.66997 0.00026 -0.00126 0.00024 -0.00101 2.66895 R21 2.71377 -0.00040 -0.00101 -0.00059 -0.00160 2.71217 A1 2.11067 0.00004 0.00016 -0.00004 0.00014 2.11081 A2 2.11582 -0.00002 -0.00067 0.00043 -0.00024 2.11558 A3 2.05449 -0.00003 0.00049 -0.00039 0.00010 2.05459 A4 2.13483 0.00012 -0.00092 0.00019 -0.00069 2.13414 A5 2.11339 -0.00016 -0.00006 0.00013 0.00005 2.11344 A6 2.03106 0.00002 0.00097 -0.00023 0.00072 2.03178 A7 2.02754 -0.00039 0.00024 -0.00070 -0.00038 2.02716 A8 2.11388 0.00027 0.00013 0.00087 0.00097 2.11486 A9 2.14173 0.00012 -0.00038 -0.00017 -0.00058 2.14115 A10 2.02543 0.00045 -0.00115 0.00046 -0.00064 2.02480 A11 2.15625 0.00070 0.00039 -0.00077 -0.00040 2.15586 A12 1.66704 -0.00183 -0.00503 -0.00226 -0.00727 1.65977 A13 2.10121 -0.00118 0.00070 0.00027 0.00093 2.10214 A14 2.10163 -0.00086 0.00616 0.00405 0.01022 2.11184 A15 2.10185 0.00067 -0.00075 -0.00064 -0.00135 2.10049 A16 2.03662 -0.00019 0.00005 0.00016 0.00019 2.03681 A17 2.11812 -0.00015 0.00091 0.00067 0.00158 2.11970 A18 1.71569 0.00046 0.00110 -0.00054 0.00055 1.71624 A19 1.59640 0.00161 -0.00059 -0.00011 -0.00070 1.59570 A20 2.08091 -0.00032 0.00000 0.00014 0.00015 2.08105 A21 2.07159 0.00002 0.00041 -0.00040 0.00001 2.07160 A22 2.12413 0.00026 -0.00048 0.00032 -0.00016 2.12397 A23 2.15257 -0.00001 -0.00001 -0.00002 -0.00003 2.15254 A24 2.15834 0.00006 -0.00030 0.00020 -0.00009 2.15825 A25 1.97218 -0.00005 0.00029 -0.00015 0.00015 1.97232 A26 2.15572 0.00012 -0.00088 0.00057 -0.00032 2.15540 A27 2.15359 -0.00008 -0.00009 -0.00020 -0.00030 2.15329 A28 1.97386 -0.00004 0.00096 -0.00036 0.00060 1.97446 A29 1.78368 0.00004 0.00644 0.00247 0.00890 1.79258 A30 2.13231 -0.00069 0.00552 0.00124 0.00676 2.13907 A31 2.33964 -0.00018 0.00480 -0.00035 0.00445 2.34409 D1 0.18839 -0.00001 0.00346 -0.00169 0.00176 0.19015 D2 -3.05154 -0.00030 0.00348 -0.00063 0.00285 -3.04870 D3 -3.02602 -0.00011 0.00322 -0.00157 0.00165 -3.02438 D4 0.01723 -0.00040 0.00324 -0.00051 0.00273 0.01996 D5 0.02680 -0.00021 -0.00319 -0.00080 -0.00398 0.02282 D6 3.04768 -0.00054 -0.00383 -0.00019 -0.00402 3.04366 D7 -3.04446 -0.00011 -0.00291 -0.00095 -0.00386 -3.04832 D8 -0.02358 -0.00045 -0.00356 -0.00034 -0.00389 -0.02748 D9 -0.07064 -0.00075 0.00108 0.00465 0.00572 -0.06492 D10 3.06325 -0.00069 0.00135 0.00488 0.00622 3.06948 D11 -3.11826 -0.00046 0.00111 0.00362 0.00472 -3.11354 D12 0.01564 -0.00041 0.00138 0.00385 0.00522 0.02086 D13 -0.23376 0.00153 -0.00544 -0.00515 -0.01060 -0.24437 D14 2.88181 0.00000 -0.00808 -0.00672 -0.01480 2.86702 D15 -1.09065 -0.00250 -0.00407 -0.00381 -0.00787 -1.09852 D16 2.91566 0.00147 -0.00571 -0.00539 -0.01112 2.90454 D17 -0.25195 -0.00006 -0.00835 -0.00696 -0.01531 -0.26726 D18 2.05878 -0.00256 -0.00435 -0.00405 -0.00839 2.05039 D19 -0.01126 0.00011 0.00190 0.00078 0.00268 -0.00858 D20 -3.13704 -0.00012 0.00246 -0.00157 0.00089 -3.13615 D21 3.12213 0.00017 0.00219 0.00103 0.00322 3.12534 D22 -0.00365 -0.00006 0.00275 -0.00133 0.00142 -0.00223 D23 0.45268 -0.00160 0.00586 0.00295 0.00882 0.46150 D24 -2.93132 -0.00014 0.00701 0.00390 0.01092 -2.92040 D25 -2.66378 -0.00015 0.00841 0.00448 0.01290 -2.65088 D26 0.23541 0.00131 0.00957 0.00543 0.01500 0.25041 D27 -0.01426 -0.00058 -0.00300 0.00223 -0.00076 -0.01502 D28 3.13518 -0.00053 -0.00032 0.00175 0.00143 3.13661 D29 3.10024 -0.00215 -0.00577 0.00060 -0.00516 3.09508 D30 -0.03351 -0.00210 -0.00309 0.00012 -0.00297 -0.03647 D31 -2.13529 0.00260 -0.00227 0.00213 -0.00015 -2.13544 D32 1.01415 0.00265 0.00041 0.00165 0.00205 1.01619 D33 -0.16230 0.00118 0.00269 0.00412 0.00680 -0.15550 D34 2.18446 -0.00015 0.00299 0.00388 0.00684 2.19130 D35 -0.35241 0.00102 -0.00173 0.00026 -0.00147 -0.35388 D36 2.91367 0.00138 -0.00112 -0.00032 -0.00145 2.91222 D37 3.04306 -0.00052 -0.00281 -0.00065 -0.00345 3.03960 D38 0.02595 -0.00016 -0.00221 -0.00123 -0.00343 0.02252 D39 1.35274 -0.00269 -0.00299 -0.00032 -0.00331 1.34943 D40 -1.66436 -0.00233 -0.00239 -0.00090 -0.00329 -1.66765 D41 -0.98924 -0.00009 0.00548 0.00386 0.00934 -0.97990 D42 -3.11844 -0.00030 0.00453 0.00326 0.00781 -3.11063 D43 2.43874 -0.00045 -0.00570 -0.00058 -0.00625 2.43249 D44 1.85665 0.00045 -0.00848 -0.00193 -0.01044 1.84620 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.036502 0.001800 NO RMS Displacement 0.009496 0.001200 NO Predicted change in Energy=-6.872324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067798 -1.066562 -0.175810 2 6 0 1.851398 -1.646157 -0.337776 3 6 0 0.648883 -0.868088 -0.672047 4 6 0 0.821027 0.608337 -0.739888 5 6 0 2.079450 1.146139 -0.155708 6 6 0 3.201085 0.366650 -0.094630 7 1 0 -0.660557 -2.542862 -0.875950 8 1 0 3.966792 -1.668616 -0.035342 9 1 0 1.736612 -2.728910 -0.313532 10 6 0 -0.527220 -1.472771 -0.907979 11 6 0 -0.066300 1.431469 -1.316485 12 1 0 2.127468 2.227256 -0.003703 13 1 0 4.176224 0.787381 0.126902 14 1 0 -0.974880 1.090268 -1.792352 15 8 0 1.850455 -1.273845 3.121563 16 8 0 1.444392 0.869619 1.663140 17 16 0 1.184417 -0.435583 2.200455 18 1 0 -1.432400 -0.942315 -1.160951 19 1 0 0.058887 2.503137 -1.360452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357127 0.000000 3 C 2.477255 1.470772 0.000000 4 C 2.858575 2.511196 1.487975 0.000000 5 C 2.423486 2.807504 2.523934 1.487994 0.000000 6 C 1.441684 2.435604 2.893394 2.477791 1.367260 7 H 4.070662 2.720961 2.135668 3.484776 4.651356 8 H 1.091050 2.137022 3.471996 3.946738 3.391076 9 H 2.134110 1.089090 2.185028 3.486732 3.893386 10 C 3.691236 2.452145 1.343325 2.485364 3.770852 11 C 4.166998 3.755958 2.492940 1.340656 2.456229 12 H 3.429735 3.897583 3.494861 2.206729 1.092806 13 H 2.181135 3.397477 3.977566 3.469975 2.145935 14 H 4.858844 4.194242 2.779721 2.136637 3.465639 15 O 3.521017 3.479316 3.999986 4.417367 4.080351 16 O 3.125057 3.240131 3.017542 2.496277 1.946271 17 S 3.097079 2.890150 2.953832 3.141248 2.975640 18 H 4.608440 3.457794 2.139223 2.767625 4.207760 19 H 4.816604 4.634178 3.491011 2.134531 2.715792 6 7 8 9 10 6 C 0.000000 7 H 4.897755 0.000000 8 H 2.175346 4.783648 0.000000 9 H 3.431485 2.469281 2.485018 0.000000 10 C 4.236185 1.078842 4.582138 2.656348 0.000000 11 C 3.647270 4.042588 5.245730 4.643831 2.968827 12 H 2.150065 5.593561 4.308356 4.981199 4.642766 13 H 1.084890 5.957405 2.470244 4.302324 5.319929 14 H 4.565586 3.760083 5.926099 4.911743 2.748033 15 O 3.854779 4.888322 3.821096 3.732298 4.682959 16 O 2.535489 4.745821 3.961058 4.116071 3.998087 17 S 3.158788 4.160387 3.776344 3.447375 3.697001 18 H 4.931492 1.799644 5.562893 3.735328 1.079227 19 H 4.005034 5.120005 5.867807 5.593310 4.044267 11 12 13 14 15 11 C 0.000000 12 H 2.677553 0.000000 13 H 4.527386 2.507529 0.000000 14 H 1.080919 3.757202 5.505375 0.000000 15 O 5.539760 4.701248 4.315767 6.141506 0.000000 16 O 3.387630 2.255690 3.135234 4.223978 2.624180 17 S 4.173613 3.583068 3.840075 4.788872 1.412348 18 H 2.743222 4.904902 6.008916 2.177012 5.406197 19 H 1.079850 2.489158 4.701968 1.803167 6.128928 16 17 18 19 16 O 0.000000 17 S 1.435217 0.000000 18 H 4.419788 4.289937 0.000000 19 H 3.705417 4.752153 3.759637 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279618 0.384468 1.940476 2 6 0 0.192097 -0.803436 1.484227 3 6 0 1.143177 -0.893573 0.365973 4 6 0 1.497552 0.389759 -0.298517 5 6 0 0.623752 1.551745 0.018324 6 6 0 -0.053404 1.603621 1.204987 7 1 0 1.420753 -3.008628 0.468768 8 1 0 -0.898245 0.440261 2.837459 9 1 0 -0.049510 -1.736595 1.991136 10 6 0 1.659042 -2.074053 -0.014645 11 6 0 2.553702 0.535713 -1.111293 12 1 0 0.733885 2.435894 -0.614430 13 1 0 -0.523861 2.517028 1.553332 14 1 0 3.244206 -0.263411 -1.341487 15 8 0 -2.794700 -0.654122 -0.294084 16 8 0 -0.817219 0.871542 -1.099216 17 16 0 -1.513655 -0.348166 -0.804027 18 1 0 2.362680 -2.185863 -0.825275 19 1 0 2.806141 1.467141 -1.595848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4136974 0.8953998 0.8603018 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1269929193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009935 0.000129 0.002945 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.672121226529E-02 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.000358150 -0.000265262 -0.000094641 2 6 0.000522609 0.000220319 -0.000074867 3 6 -0.000332773 -0.000212004 -0.000187961 4 6 0.000304812 0.000459551 0.000493346 5 6 0.007467060 0.003354958 -0.021285239 6 6 -0.000342658 0.000017339 0.000141340 7 1 -0.000046328 -0.000118997 0.000063644 8 1 -0.000023587 0.000055426 0.000030100 9 1 0.000009897 -0.000004380 0.000009480 10 6 0.000132927 0.000338785 -0.000220837 11 6 -0.000109137 -0.000683822 -0.000267198 12 1 -0.000094281 -0.000046680 0.000048321 13 1 0.000054933 -0.000043720 -0.000082569 14 1 0.000128398 0.000192047 0.000074391 15 8 0.000345468 -0.000191629 0.000372943 16 8 -0.007191442 -0.003658907 0.020881173 17 16 -0.000502853 0.000462004 -0.000038247 18 1 0.000047307 -0.000107770 0.000138078 19 1 -0.000012201 0.000232740 -0.000001258 ------------------------------------------------------------------- Cartesian Forces: Max 0.021285239 RMS 0.004239134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016446525 RMS 0.001966373 Search for a local minimum. Step number 18 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -1.53D-05 DEPred=-6.87D-06 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 4.0324D+00 1.4838D-01 Trust test= 2.23D+00 RLast= 4.95D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00613 0.01066 0.01181 0.01427 Eigenvalues --- 0.01826 0.01939 0.02124 0.02161 0.02182 Eigenvalues --- 0.02353 0.02985 0.03364 0.03515 0.04680 Eigenvalues --- 0.04761 0.10091 0.11578 0.15542 0.15874 Eigenvalues --- 0.15986 0.16010 0.16049 0.16071 0.16233 Eigenvalues --- 0.17004 0.19921 0.21426 0.22788 0.25061 Eigenvalues --- 0.25694 0.32068 0.32708 0.32982 0.33261 Eigenvalues --- 0.34746 0.34895 0.34963 0.34994 0.35158 Eigenvalues --- 0.39267 0.41386 0.43578 0.45168 0.45280 Eigenvalues --- 0.59266 0.67437 0.77934 0.906341000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.46481278D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86930 -0.90936 -0.45622 0.55407 -0.05779 Iteration 1 RMS(Cart)= 0.00748434 RMS(Int)= 0.00001794 Iteration 2 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56460 -0.00038 -0.00002 -0.00067 -0.00070 2.56390 R2 2.72439 -0.00018 0.00002 0.00000 0.00001 2.72440 R3 2.06179 -0.00005 0.00001 -0.00011 -0.00010 2.06169 R4 2.77936 -0.00008 0.00008 -0.00011 -0.00003 2.77933 R5 2.05808 0.00000 -0.00006 -0.00003 -0.00009 2.05799 R6 5.46159 0.00108 0.00000 0.00000 0.00000 5.46159 R7 2.81187 -0.00023 0.00039 0.00005 0.00045 2.81231 R8 2.53852 -0.00016 -0.00004 -0.00036 -0.00040 2.53812 R9 2.81190 -0.00135 -0.00047 -0.00016 -0.00063 2.81127 R10 2.53347 -0.00008 -0.00080 0.00056 -0.00025 2.53323 R11 4.71728 0.00479 -0.00195 -0.00035 -0.00231 4.71496 R12 2.58375 -0.00047 -0.00020 -0.00016 -0.00036 2.58339 R13 2.06510 -0.00004 -0.00010 -0.00016 -0.00026 2.06484 R14 3.67792 0.01645 0.00000 0.00000 0.00000 3.67792 R15 2.05015 0.00002 0.00013 -0.00004 0.00009 2.05024 R16 2.03872 0.00013 0.00047 -0.00001 0.00045 2.03917 R17 2.03944 -0.00013 -0.00050 0.00003 -0.00048 2.03897 R18 2.04264 -0.00020 -0.00070 -0.00003 -0.00073 2.04191 R19 2.04062 0.00023 0.00069 0.00008 0.00077 2.04139 R20 2.66895 0.00052 -0.00024 0.00040 0.00016 2.66911 R21 2.71217 -0.00008 -0.00119 0.00065 -0.00054 2.71162 A1 2.11081 0.00005 0.00011 0.00002 0.00012 2.11094 A2 2.11558 -0.00001 0.00000 0.00007 0.00007 2.11565 A3 2.05459 -0.00004 -0.00015 -0.00010 -0.00024 2.05435 A4 2.13414 0.00020 -0.00039 0.00020 -0.00019 2.13395 A5 2.11344 -0.00017 -0.00007 -0.00003 -0.00010 2.11334 A6 2.03178 -0.00006 0.00052 -0.00021 0.00032 2.03210 A7 2.02716 -0.00042 -0.00061 -0.00028 -0.00089 2.02627 A8 2.11486 0.00022 0.00086 0.00006 0.00092 2.11577 A9 2.14115 0.00020 -0.00025 0.00023 -0.00002 2.14113 A10 2.02480 0.00043 0.00022 -0.00009 0.00013 2.02493 A11 2.15586 0.00077 -0.00078 -0.00023 -0.00102 2.15484 A12 1.65977 -0.00178 -0.00395 -0.00141 -0.00535 1.65442 A13 2.10214 -0.00124 0.00047 0.00028 0.00075 2.10288 A14 2.11184 -0.00094 0.00700 0.00244 0.00945 2.12129 A15 2.10049 0.00066 -0.00117 -0.00028 -0.00145 2.09904 A16 2.03681 -0.00014 -0.00002 0.00021 0.00018 2.03699 A17 2.11970 -0.00021 0.00174 0.00002 0.00176 2.12146 A18 1.71624 0.00051 -0.00045 -0.00019 -0.00064 1.71560 A19 1.59570 0.00157 -0.00104 0.00055 -0.00049 1.59522 A20 2.08105 -0.00034 0.00029 0.00000 0.00030 2.08135 A21 2.07160 0.00002 -0.00031 -0.00017 -0.00048 2.07112 A22 2.12397 0.00029 0.00008 0.00020 0.00028 2.12425 A23 2.15254 -0.00002 -0.00006 -0.00017 -0.00023 2.15231 A24 2.15825 0.00007 0.00019 0.00029 0.00048 2.15873 A25 1.97232 -0.00005 -0.00010 -0.00013 -0.00023 1.97209 A26 2.15540 0.00016 0.00039 0.00059 0.00098 2.15638 A27 2.15329 -0.00005 -0.00045 -0.00009 -0.00054 2.15275 A28 1.97446 -0.00011 0.00005 -0.00049 -0.00044 1.97402 A29 1.79258 -0.00010 0.00535 0.00188 0.00723 1.79981 A30 2.13907 -0.00083 0.00482 0.00132 0.00616 2.14523 A31 2.34409 -0.00042 0.00154 -0.00113 0.00041 2.34450 D1 0.19015 -0.00004 0.00167 -0.00043 0.00123 0.19138 D2 -3.04870 -0.00034 0.00249 -0.00093 0.00156 -3.04714 D3 -3.02438 -0.00013 0.00106 -0.00063 0.00044 -3.02394 D4 0.01996 -0.00043 0.00189 -0.00113 0.00076 0.02073 D5 0.02282 -0.00019 -0.00235 -0.00019 -0.00254 0.02027 D6 3.04366 -0.00050 -0.00175 0.00012 -0.00162 3.04204 D7 -3.04832 -0.00010 -0.00177 -0.00001 -0.00179 -3.05010 D8 -0.02748 -0.00041 -0.00118 0.00031 -0.00087 -0.02834 D9 -0.06492 -0.00073 0.00214 0.00161 0.00375 -0.06117 D10 3.06948 -0.00068 0.00293 0.00206 0.00499 3.07447 D11 -3.11354 -0.00043 0.00137 0.00209 0.00345 -3.11008 D12 0.02086 -0.00039 0.00216 0.00253 0.00470 0.02556 D13 -0.24437 0.00152 -0.00510 -0.00213 -0.00724 -0.25160 D14 2.86702 0.00002 -0.00880 -0.00335 -0.01215 2.85487 D15 -1.09852 -0.00249 -0.00343 -0.00147 -0.00489 -1.10341 D16 2.90454 0.00147 -0.00591 -0.00258 -0.00850 2.89604 D17 -0.26726 -0.00003 -0.00961 -0.00380 -0.01341 -0.28068 D18 2.05039 -0.00254 -0.00424 -0.00192 -0.00615 2.04424 D19 -0.00858 0.00003 0.00146 -0.00138 0.00008 -0.00850 D20 -3.13615 -0.00012 -0.00188 -0.00037 -0.00225 -3.13840 D21 3.12534 0.00008 0.00231 -0.00091 0.00140 3.12674 D22 -0.00223 -0.00008 -0.00103 0.00010 -0.00093 -0.00316 D23 0.46150 -0.00160 0.00447 0.00159 0.00606 0.46757 D24 -2.92040 -0.00021 0.00718 0.00135 0.00853 -2.91186 D25 -2.65088 -0.00019 0.00807 0.00277 0.01085 -2.64003 D26 0.25041 0.00121 0.01078 0.00254 0.01332 0.26373 D27 -0.01502 -0.00052 -0.00106 0.00232 0.00126 -0.01376 D28 3.13661 -0.00055 0.00003 0.00146 0.00148 3.13810 D29 3.09508 -0.00206 -0.00493 0.00104 -0.00387 3.09121 D30 -0.03647 -0.00208 -0.00384 0.00018 -0.00365 -0.04012 D31 -2.13544 0.00261 -0.00174 0.00208 0.00033 -2.13511 D32 1.01619 0.00258 -0.00066 0.00122 0.00055 1.01674 D33 -0.15550 0.00115 0.00300 0.00155 0.00455 -0.15095 D34 2.19130 -0.00012 0.00325 0.00167 0.00492 2.19622 D35 -0.35388 0.00101 -0.00070 -0.00039 -0.00109 -0.35496 D36 2.91222 0.00136 -0.00129 -0.00069 -0.00198 2.91024 D37 3.03960 -0.00046 -0.00327 -0.00017 -0.00343 3.03617 D38 0.02252 -0.00012 -0.00386 -0.00047 -0.00433 0.01819 D39 1.34943 -0.00261 -0.00213 -0.00071 -0.00283 1.34660 D40 -1.66765 -0.00227 -0.00272 -0.00101 -0.00373 -1.67138 D41 -0.97990 -0.00013 0.00452 0.00203 0.00655 -0.97335 D42 -3.11063 -0.00028 0.00299 0.00193 0.00493 -3.10571 D43 2.43249 -0.00045 -0.00248 -0.00008 -0.00254 2.42995 D44 1.84620 0.00049 -0.00442 -0.00090 -0.00533 1.84087 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.029712 0.001800 NO RMS Displacement 0.007483 0.001200 NO Predicted change in Energy=-4.632136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067302 -1.063993 -0.178758 2 6 0 1.851602 -1.644405 -0.339939 3 6 0 0.647878 -0.866706 -0.670639 4 6 0 0.821023 0.609762 -0.740176 5 6 0 2.077216 1.147928 -0.152398 6 6 0 3.199187 0.369104 -0.093253 7 1 0 -0.663898 -2.540517 -0.866007 8 1 0 3.967226 -1.665280 -0.041405 9 1 0 1.738089 -2.727280 -0.317467 10 6 0 -0.529690 -1.470373 -0.900584 11 6 0 -0.061817 1.430730 -1.326361 12 1 0 2.122091 2.228163 0.005718 13 1 0 4.174263 0.789681 0.129086 14 1 0 -0.966621 1.088923 -1.808075 15 8 0 1.856136 -1.279948 3.123943 16 8 0 1.439735 0.860480 1.663908 17 16 0 1.185345 -0.444541 2.203561 18 1 0 -1.435822 -0.939768 -1.148714 19 1 0 0.064285 2.502587 -1.372982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356755 0.000000 3 C 2.476789 1.470759 0.000000 4 C 2.856995 2.510688 1.488211 0.000000 5 C 2.423543 2.807703 2.523952 1.487659 0.000000 6 C 1.441691 2.435376 2.893057 2.476306 1.367071 7 H 4.071154 2.721674 2.135548 3.484979 4.650545 8 H 1.090997 2.136685 3.471560 3.944958 3.390958 9 H 2.133675 1.089040 2.185183 3.486480 3.893519 10 C 3.691142 2.452583 1.343113 2.485380 3.769780 11 C 4.163175 3.753753 2.492359 1.340525 2.456345 12 H 3.430123 3.897361 3.494135 2.206436 1.092667 13 H 2.180880 3.396986 3.977257 3.468748 2.145969 14 H 4.854097 4.191526 2.779362 2.136743 3.465500 15 O 3.524400 3.483006 4.003686 4.424237 4.083854 16 O 3.122177 3.234113 3.010036 2.495052 1.946271 17 S 3.098537 2.890150 2.954339 3.147996 2.980258 18 H 4.608078 3.458004 2.139089 2.767905 4.206253 19 H 4.812980 4.632410 3.490846 2.134451 2.716031 6 7 8 9 10 6 C 0.000000 7 H 4.897598 0.000000 8 H 2.175153 4.784697 0.000000 9 H 3.431133 2.470895 2.484573 0.000000 10 C 4.235561 1.079081 4.582404 2.657567 0.000000 11 C 3.644414 4.042924 5.241143 4.641829 2.969275 12 H 2.150820 5.591239 4.308786 4.980795 4.640312 13 H 1.084940 5.957200 2.469567 4.301554 5.319327 14 H 4.562094 3.761910 5.920270 4.909254 2.750354 15 O 3.856618 4.884599 3.824214 3.735239 4.682440 16 O 2.534706 4.732074 3.959263 4.109365 3.985992 17 S 3.161160 4.151514 3.777425 3.445578 3.691801 18 H 4.930563 1.799496 5.562862 3.736293 1.078975 19 H 4.002133 5.120563 5.863204 5.591712 4.044796 11 12 13 14 15 11 C 0.000000 12 H 2.679513 0.000000 13 H 4.524782 2.509155 0.000000 14 H 1.080532 3.758704 5.501893 0.000000 15 O 5.552614 4.701158 4.315813 6.156647 0.000000 16 O 3.394341 2.255162 3.136612 4.230531 2.624218 17 S 4.187172 3.584879 3.841925 4.803717 1.412433 18 H 2.745672 4.901760 6.008064 2.184147 5.404471 19 H 1.080255 2.492126 4.699168 1.802919 6.143340 16 17 18 19 16 O 0.000000 17 S 1.434929 0.000000 18 H 4.406877 4.284100 0.000000 19 H 3.716326 4.768019 3.761705 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274576 0.415069 1.933666 2 6 0 0.190608 -0.781299 1.494243 3 6 0 1.139227 -0.892067 0.375770 4 6 0 1.501336 0.381307 -0.304059 5 6 0 0.630622 1.550330 -0.006787 6 6 0 -0.045357 1.622071 1.179294 7 1 0 1.400160 -3.007916 0.500932 8 1 0 -0.890953 0.487082 2.830977 9 1 0 -0.054754 -1.705689 2.015115 10 6 0 1.645200 -2.080329 0.007015 11 6 0 2.565016 0.512843 -1.109225 12 1 0 0.740973 2.422532 -0.655638 13 1 0 -0.512420 2.542080 1.514748 14 1 0 3.255459 -0.290467 -1.322609 15 8 0 -2.802280 -0.644499 -0.282054 16 8 0 -0.812320 0.852177 -1.110632 17 16 0 -1.518962 -0.356685 -0.797053 18 1 0 2.344960 -2.206974 -0.804454 19 1 0 2.824303 1.437339 -1.604228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4168149 0.8944672 0.8585207 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1193042813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007121 -0.000125 0.002118 Ang= 0.85 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) = 0.671336840077E-02 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.000011204 -0.000139071 -0.000026462 2 6 0.000169153 -0.000050210 -0.000169018 3 6 -0.000192469 -0.000011018 -0.000034735 4 6 0.000124915 0.000172498 0.000072064 5 6 0.007287202 0.003398947 -0.020947426 6 6 -0.000014566 0.000100480 0.000079217 7 1 -0.000020813 -0.000025845 -0.000004761 8 1 0.000018950 0.000030104 0.000048317 9 1 -0.000029764 -0.000039573 -0.000023880 10 6 0.000041925 0.000055405 -0.000087436 11 6 -0.000011936 -0.000237382 -0.000156585 12 1 0.000013613 -0.000011013 -0.000044762 13 1 0.000028349 -0.000026478 -0.000037225 14 1 -0.000006756 0.000093544 0.000049650 15 8 0.000295817 -0.000121249 0.000291857 16 8 -0.007196054 -0.003521334 0.021006756 17 16 -0.000458176 0.000295650 -0.000075459 18 1 -0.000019771 -0.000031818 0.000057716 19 1 -0.000040824 0.000068366 0.000002171 ------------------------------------------------------------------- Cartesian Forces: Max 0.021006756 RMS 0.004208851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016427784 RMS 0.001961343 Search for a local minimum. Step number 19 out of a maximum of 106 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 12 13 14 15 16 17 18 19 DE= -7.84D-06 DEPred=-4.63D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 4.0324D+00 1.1552D-01 Trust test= 1.69D+00 RLast= 3.85D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00597 0.01078 0.01155 0.01441 Eigenvalues --- 0.01859 0.01918 0.02095 0.02149 0.02186 Eigenvalues --- 0.02315 0.03211 0.03302 0.03456 0.04518 Eigenvalues --- 0.04649 0.09854 0.11300 0.14898 0.15612 Eigenvalues --- 0.15882 0.15985 0.16032 0.16056 0.16159 Eigenvalues --- 0.16638 0.19710 0.20860 0.22403 0.23110 Eigenvalues --- 0.25187 0.32053 0.32465 0.32710 0.33055 Eigenvalues --- 0.34601 0.34903 0.34951 0.34998 0.35069 Eigenvalues --- 0.39345 0.41669 0.43686 0.45075 0.45262 Eigenvalues --- 0.57197 0.68236 0.78003 0.877541000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.27212617D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55651 -0.59607 -0.31024 0.61730 -0.26750 Iteration 1 RMS(Cart)= 0.00201147 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56390 0.00012 -0.00032 0.00031 -0.00001 2.56388 R2 2.72440 -0.00006 0.00013 0.00015 0.00028 2.72468 R3 2.06169 0.00001 -0.00003 0.00004 0.00000 2.06169 R4 2.77933 0.00000 0.00014 0.00018 0.00032 2.77965 R5 2.05799 0.00004 0.00008 0.00007 0.00015 2.05814 R6 5.46159 0.00106 0.00000 0.00000 0.00000 5.46159 R7 2.81231 -0.00023 0.00013 0.00009 0.00023 2.81254 R8 2.53812 0.00001 -0.00030 0.00017 -0.00013 2.53799 R9 2.81127 -0.00111 -0.00024 0.00001 -0.00022 2.81105 R10 2.53323 0.00004 0.00009 -0.00020 -0.00011 2.53312 R11 4.71496 0.00485 -0.00056 0.00016 -0.00040 4.71456 R12 2.58339 -0.00024 -0.00018 0.00018 0.00000 2.58339 R13 2.06484 -0.00002 -0.00012 -0.00001 -0.00013 2.06471 R14 3.67792 0.01643 0.00000 0.00000 0.00000 3.67792 R15 2.05024 0.00001 0.00009 -0.00003 0.00006 2.05030 R16 2.03917 0.00003 0.00028 -0.00006 0.00023 2.03939 R17 2.03897 -0.00001 -0.00025 0.00008 -0.00018 2.03879 R18 2.04191 -0.00005 -0.00048 0.00008 -0.00040 2.04151 R19 2.04139 0.00006 0.00055 -0.00012 0.00043 2.04182 R20 2.66911 0.00040 0.00057 0.00016 0.00073 2.66984 R21 2.71162 -0.00004 0.00001 -0.00020 -0.00020 2.71142 A1 2.11094 0.00000 0.00001 -0.00007 -0.00006 2.11088 A2 2.11565 0.00002 0.00028 0.00012 0.00040 2.11605 A3 2.05435 -0.00002 -0.00031 -0.00007 -0.00038 2.05397 A4 2.13395 0.00018 0.00012 0.00001 0.00014 2.13409 A5 2.11334 -0.00011 -0.00002 0.00016 0.00014 2.11348 A6 2.03210 -0.00009 -0.00011 -0.00016 -0.00027 2.03182 A7 2.02627 -0.00033 -0.00046 0.00004 -0.00041 2.02586 A8 2.11577 0.00015 0.00034 -0.00013 0.00021 2.11598 A9 2.14113 0.00018 0.00012 0.00009 0.00020 2.14133 A10 2.02493 0.00039 0.00058 -0.00020 0.00039 2.02531 A11 2.15484 0.00085 -0.00077 -0.00008 -0.00087 2.15397 A12 1.65442 -0.00175 -0.00031 -0.00075 -0.00106 1.65336 A13 2.10288 -0.00129 0.00014 0.00028 0.00043 2.10331 A14 2.12129 -0.00104 0.00206 0.00072 0.00278 2.12407 A15 2.09904 0.00074 -0.00041 0.00012 -0.00028 2.09876 A16 2.03699 -0.00012 -0.00002 0.00002 0.00000 2.03699 A17 2.12146 -0.00032 0.00071 -0.00027 0.00043 2.12189 A18 1.71560 0.00062 -0.00085 -0.00022 -0.00107 1.71454 A19 1.59522 0.00154 -0.00005 0.00069 0.00064 1.59586 A20 2.08135 -0.00039 0.00018 -0.00011 0.00008 2.08143 A21 2.07112 0.00008 -0.00041 0.00003 -0.00039 2.07073 A22 2.12425 0.00028 0.00031 0.00006 0.00037 2.12462 A23 2.15231 0.00000 -0.00018 0.00014 -0.00004 2.15227 A24 2.15873 0.00003 0.00047 -0.00011 0.00036 2.15909 A25 1.97209 -0.00004 -0.00028 -0.00002 -0.00030 1.97179 A26 2.15638 0.00008 0.00097 -0.00008 0.00090 2.15728 A27 2.15275 0.00000 -0.00033 0.00017 -0.00016 2.15259 A28 1.97402 -0.00008 -0.00064 -0.00008 -0.00073 1.97329 A29 1.79981 -0.00026 0.00176 0.00109 0.00285 1.80267 A30 2.14523 -0.00100 0.00171 0.00076 0.00247 2.14770 A31 2.34450 -0.00042 -0.00160 -0.00098 -0.00258 2.34192 D1 0.19138 -0.00007 0.00001 -0.00031 -0.00029 0.19109 D2 -3.04714 -0.00036 -0.00006 -0.00021 -0.00027 -3.04741 D3 -3.02394 -0.00015 -0.00032 -0.00064 -0.00096 -3.02490 D4 0.02073 -0.00044 -0.00039 -0.00055 -0.00093 0.01979 D5 0.02027 -0.00018 0.00032 0.00014 0.00046 0.02073 D6 3.04204 -0.00050 0.00102 0.00003 0.00105 3.04308 D7 -3.05010 -0.00010 0.00061 0.00046 0.00107 -3.04903 D8 -0.02834 -0.00042 0.00132 0.00034 0.00166 -0.02669 D9 -0.06117 -0.00068 -0.00044 0.00065 0.00020 -0.06097 D10 3.07447 -0.00067 0.00011 0.00022 0.00032 3.07479 D11 -3.11008 -0.00041 -0.00038 0.00054 0.00016 -3.10992 D12 0.02556 -0.00039 0.00017 0.00011 0.00028 0.02584 D13 -0.25160 0.00150 0.00044 -0.00080 -0.00035 -0.25196 D14 2.85487 0.00004 -0.00138 -0.00060 -0.00198 2.85289 D15 -1.10341 -0.00252 0.00064 -0.00038 0.00025 -1.10316 D16 2.89604 0.00148 -0.00012 -0.00036 -0.00048 2.89556 D17 -0.28068 0.00003 -0.00194 -0.00016 -0.00210 -0.28278 D18 2.04424 -0.00253 0.00008 0.00006 0.00013 2.04436 D19 -0.00850 -0.00001 0.00046 -0.00097 -0.00051 -0.00901 D20 -3.13840 -0.00006 -0.00104 -0.00110 -0.00214 -3.14054 D21 3.12674 0.00000 0.00104 -0.00143 -0.00038 3.12635 D22 -0.00316 -0.00004 -0.00045 -0.00156 -0.00201 -0.00517 D23 0.46757 -0.00157 -0.00025 0.00075 0.00050 0.46807 D24 -2.91186 -0.00025 0.00106 0.00014 0.00120 -2.91066 D25 -2.64003 -0.00021 0.00153 0.00057 0.00210 -2.63792 D26 0.26373 0.00111 0.00285 -0.00004 0.00281 0.26654 D27 -0.01376 -0.00051 0.00193 -0.00030 0.00163 -0.01213 D28 3.13810 -0.00056 0.00147 -0.00127 0.00020 3.13829 D29 3.09121 -0.00199 0.00003 -0.00010 -0.00007 3.09114 D30 -0.04012 -0.00204 -0.00043 -0.00107 -0.00150 -0.04162 D31 -2.13511 0.00260 0.00094 0.00019 0.00114 -2.13397 D32 1.01674 0.00255 0.00048 -0.00077 -0.00029 1.01646 D33 -0.15095 0.00115 0.00056 0.00067 0.00123 -0.14972 D34 2.19622 -0.00007 0.00065 0.00037 0.00105 2.19726 D35 -0.35496 0.00100 -0.00007 -0.00041 -0.00049 -0.35545 D36 2.91024 0.00135 -0.00075 -0.00029 -0.00104 2.90920 D37 3.03617 -0.00041 -0.00134 0.00018 -0.00116 3.03502 D38 0.01819 -0.00007 -0.00201 0.00030 -0.00171 0.01648 D39 1.34660 -0.00257 -0.00090 -0.00044 -0.00134 1.34526 D40 -1.67138 -0.00222 -0.00157 -0.00032 -0.00189 -1.67327 D41 -0.97335 -0.00021 0.00135 0.00085 0.00218 -0.97117 D42 -3.10571 -0.00024 0.00075 0.00102 0.00176 -3.10395 D43 2.42995 -0.00044 0.00106 -0.00049 0.00056 2.43051 D44 1.84087 0.00047 0.00050 -0.00093 -0.00043 1.84045 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.010999 0.001800 NO RMS Displacement 0.002011 0.001200 NO Predicted change in Energy=-1.192410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.066649 -1.063794 -0.178436 2 6 0 1.850998 -1.644121 -0.340227 3 6 0 0.647150 -0.866361 -0.671078 4 6 0 0.820809 0.610188 -0.740195 5 6 0 2.076565 1.148326 -0.151751 6 6 0 3.198502 0.369441 -0.092724 7 1 0 -0.664669 -2.540062 -0.867271 8 1 0 3.966632 -1.664769 -0.040095 9 1 0 1.737299 -2.727064 -0.318186 10 6 0 -0.530417 -1.469785 -0.901266 11 6 0 -0.061176 1.430438 -1.328540 12 1 0 2.120869 2.228347 0.007504 13 1 0 4.173869 0.789667 0.129150 14 1 0 -0.965560 1.089086 -1.810893 15 8 0 1.861956 -1.278357 3.127103 16 8 0 1.439331 0.857371 1.664082 17 16 0 1.186958 -0.447286 2.205280 18 1 0 -1.436971 -0.939259 -1.147608 19 1 0 0.064736 2.502538 -1.375393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356747 0.000000 3 C 2.477025 1.470926 0.000000 4 C 2.856849 2.510612 1.488331 0.000000 5 C 2.423727 2.807875 2.524260 1.487542 0.000000 6 C 1.441837 2.435458 2.893284 2.476004 1.367073 7 H 4.071437 2.721960 2.135565 3.485236 4.650864 8 H 1.090999 2.136917 3.471967 3.944841 3.390918 9 H 2.133816 1.089119 2.185217 3.486445 3.893771 10 C 3.691368 2.452814 1.343046 2.485567 3.769964 11 C 4.162598 3.753143 2.491839 1.340469 2.456492 12 H 3.430345 3.897403 3.494215 2.206275 1.092598 13 H 2.180793 3.396964 3.977504 3.468571 2.146213 14 H 4.853712 4.191214 2.779170 2.137020 3.465659 15 O 3.524757 3.486586 4.008949 4.427932 4.084817 16 O 3.119922 3.231747 3.008616 2.494838 1.946271 17 S 3.097648 2.890150 2.956425 3.150895 2.982108 18 H 4.608405 3.458242 2.139148 2.768455 4.206504 19 H 4.812787 4.632179 3.490665 2.134505 2.716366 6 7 8 9 10 6 C 0.000000 7 H 4.897879 0.000000 8 H 2.175041 4.785322 0.000000 9 H 3.431369 2.471014 2.485102 0.000000 10 C 4.235720 1.079201 4.582912 2.657681 0.000000 11 C 3.643961 4.042505 5.240575 4.641136 2.968845 12 H 2.151016 5.591259 4.308765 4.980894 4.640190 13 H 1.084970 5.957466 2.468976 4.301672 5.319510 14 H 4.561733 3.761871 5.919963 4.908831 2.750380 15 O 3.856019 4.891907 3.822319 3.739560 4.689121 16 O 2.533599 4.730446 3.956345 4.106866 3.984542 17 S 3.161356 4.153168 3.774991 3.445017 3.693983 18 H 4.930829 1.799337 5.563441 3.736332 1.078880 19 H 4.001978 5.120355 5.862957 5.591413 4.044546 11 12 13 14 15 11 C 0.000000 12 H 2.680110 0.000000 13 H 4.524495 2.509863 0.000000 14 H 1.080323 3.759060 5.501560 0.000000 15 O 5.557766 4.700629 4.313860 6.163071 0.000000 16 O 3.396426 2.255731 3.136607 4.232334 2.623048 17 S 4.191845 3.586282 3.842136 4.808682 1.412820 18 H 2.746090 4.901656 6.008396 2.185488 5.410274 19 H 1.080485 2.493044 4.699208 1.802504 6.147978 16 17 18 19 16 O 0.000000 17 S 1.434823 0.000000 18 H 4.405291 4.285895 0.000000 19 H 3.719475 4.773056 3.762044 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274544 0.415446 1.932336 2 6 0 0.191746 -0.780776 1.493712 3 6 0 1.140906 -0.891598 0.375483 4 6 0 1.502178 0.382038 -0.304566 5 6 0 0.630520 1.550520 -0.008519 6 6 0 -0.045703 1.622353 1.177419 7 1 0 1.403363 -3.007211 0.501724 8 1 0 -0.892016 0.487776 2.828871 9 1 0 -0.052979 -1.705228 2.014940 10 6 0 1.647693 -2.079596 0.007246 11 6 0 2.567443 0.513744 -1.107511 12 1 0 0.739879 2.421971 -0.658430 13 1 0 -0.512982 2.542227 1.513042 14 1 0 3.258761 -0.288738 -1.320110 15 8 0 -2.805919 -0.640872 -0.281313 16 8 0 -0.812409 0.848864 -1.110157 17 16 0 -1.520747 -0.358695 -0.795869 18 1 0 2.346271 -2.206662 -0.805050 19 1 0 2.826862 1.438253 -1.602924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4184949 0.8935260 0.8574495 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0962455637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000252 -0.000061 -0.000091 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) = 0.671097885248E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -0.000028688 -0.000033911 -0.000005731 2 6 0.000098936 -0.000092481 -0.000200577 3 6 0.000014062 0.000033008 0.000027433 4 6 0.000026669 0.000000396 -0.000068953 5 6 0.007292000 0.003330943 -0.020870598 6 6 0.000030875 0.000040140 0.000017450 7 1 0.000000211 0.000021058 -0.000022397 8 1 -0.000002845 0.000005211 0.000013966 9 1 -0.000008464 0.000001271 -0.000018168 10 6 0.000017338 -0.000054001 0.000034667 11 6 -0.000001927 0.000071581 -0.000030695 12 1 0.000040219 0.000007051 -0.000055771 13 1 -0.000009578 -0.000005546 -0.000005428 14 1 -0.000044194 0.000002900 -0.000001642 15 8 0.000143114 -0.000044631 0.000124038 16 8 -0.007242848 -0.003322193 0.020957040 17 16 -0.000280345 0.000053865 0.000126757 18 1 -0.000025916 0.000007871 -0.000011640 19 1 -0.000018619 -0.000022532 -0.000009751 ------------------------------------------------------------------- Cartesian Forces: Max 0.020957040 RMS 0.004194338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016441669 RMS 0.001961971 Search for a local minimum. Step number 20 out of a maximum of 106 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 12 13 14 15 16 17 18 19 20 DE= -2.39D-06 DEPred=-1.19D-06 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 4.0324D+00 3.0614D-02 Trust test= 2.00D+00 RLast= 1.02D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00576 0.01109 0.01143 0.01452 Eigenvalues --- 0.01811 0.01948 0.02004 0.02138 0.02180 Eigenvalues --- 0.02283 0.03071 0.03291 0.03609 0.04542 Eigenvalues --- 0.04783 0.08979 0.10778 0.11789 0.15602 Eigenvalues --- 0.15883 0.15987 0.16024 0.16057 0.16126 Eigenvalues --- 0.16373 0.18426 0.19873 0.21660 0.23059 Eigenvalues --- 0.25151 0.32135 0.32709 0.32950 0.33475 Eigenvalues --- 0.34675 0.34899 0.34940 0.34990 0.35161 Eigenvalues --- 0.39638 0.42092 0.43689 0.44853 0.45385 Eigenvalues --- 0.58086 0.69212 0.79095 0.833631000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.20011474D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64117 -0.59469 -0.34437 0.44572 -0.14783 Iteration 1 RMS(Cart)= 0.00120118 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56388 0.00007 -0.00012 0.00000 -0.00011 2.56377 R2 2.72468 -0.00012 0.00013 -0.00005 0.00008 2.72476 R3 2.06169 0.00000 -0.00002 0.00000 -0.00002 2.06167 R4 2.77965 -0.00009 0.00013 -0.00003 0.00010 2.77975 R5 2.05814 0.00000 0.00008 -0.00003 0.00004 2.05818 R6 5.46159 0.00103 0.00000 0.00000 0.00000 5.46159 R7 2.81254 -0.00026 0.00005 -0.00004 0.00000 2.81254 R8 2.53799 0.00002 -0.00003 0.00003 -0.00001 2.53798 R9 2.81105 -0.00108 -0.00007 -0.00004 -0.00011 2.81094 R10 2.53312 0.00009 0.00008 0.00003 0.00011 2.53322 R11 4.71456 0.00485 0.00031 0.00008 0.00039 4.71495 R12 2.58339 -0.00026 0.00003 -0.00004 -0.00001 2.58338 R13 2.06471 0.00000 -0.00007 0.00003 -0.00003 2.06468 R14 3.67792 0.01644 0.00000 0.00000 0.00000 3.67792 R15 2.05030 -0.00001 -0.00001 -0.00003 -0.00004 2.05026 R16 2.03939 -0.00002 0.00001 -0.00003 -0.00002 2.03937 R17 2.03879 0.00003 0.00003 0.00004 0.00007 2.03886 R18 2.04151 0.00004 -0.00005 0.00008 0.00003 2.04154 R19 2.04182 -0.00002 0.00006 -0.00005 0.00002 2.04184 R20 2.66984 0.00018 0.00046 0.00011 0.00057 2.67041 R21 2.71142 0.00011 0.00020 0.00024 0.00044 2.71187 A1 2.11088 0.00002 -0.00005 0.00001 -0.00004 2.11084 A2 2.11605 -0.00003 0.00019 -0.00004 0.00015 2.11620 A3 2.05397 0.00001 -0.00016 0.00004 -0.00012 2.05385 A4 2.13409 0.00016 0.00018 -0.00006 0.00011 2.13420 A5 2.11348 -0.00012 0.00008 0.00000 0.00009 2.11356 A6 2.03182 -0.00006 -0.00027 0.00006 -0.00021 2.03162 A7 2.02586 -0.00027 -0.00015 0.00011 -0.00004 2.02582 A8 2.11598 0.00011 -0.00006 -0.00005 -0.00010 2.11587 A9 2.14133 0.00016 0.00020 -0.00006 0.00015 2.14148 A10 2.02531 0.00033 0.00006 -0.00010 -0.00005 2.02526 A11 2.15397 0.00095 -0.00028 0.00007 -0.00020 2.15378 A12 1.65336 -0.00175 -0.00035 -0.00014 -0.00050 1.65286 A13 2.10331 -0.00132 0.00020 0.00003 0.00024 2.10355 A14 2.12407 -0.00111 0.00081 0.00010 0.00090 2.12497 A15 2.09876 0.00074 0.00001 0.00007 0.00008 2.09884 A16 2.03699 -0.00011 0.00006 -0.00002 0.00004 2.03703 A17 2.12189 -0.00034 -0.00015 -0.00010 -0.00025 2.12164 A18 1.71454 0.00069 -0.00045 -0.00016 -0.00062 1.71392 A19 1.59586 0.00150 0.00063 0.00035 0.00098 1.59684 A20 2.08143 -0.00040 -0.00003 -0.00002 -0.00005 2.08138 A21 2.07073 0.00011 -0.00014 0.00007 -0.00007 2.07067 A22 2.12462 0.00025 0.00019 -0.00006 0.00014 2.12475 A23 2.15227 0.00001 0.00001 0.00003 0.00004 2.15231 A24 2.15909 0.00000 0.00012 0.00000 0.00012 2.15921 A25 1.97179 -0.00001 -0.00013 -0.00004 -0.00016 1.97163 A26 2.15728 0.00001 0.00038 -0.00010 0.00028 2.15756 A27 2.15259 0.00002 0.00003 0.00006 0.00009 2.15268 A28 1.97329 -0.00002 -0.00040 0.00003 -0.00037 1.97292 A29 1.80267 -0.00033 0.00076 0.00043 0.00119 1.80386 A30 2.14770 -0.00108 0.00057 0.00024 0.00081 2.14851 A31 2.34192 -0.00022 -0.00177 -0.00065 -0.00242 2.33950 D1 0.19109 -0.00006 -0.00058 -0.00007 -0.00065 0.19044 D2 -3.04741 -0.00035 -0.00072 -0.00006 -0.00079 -3.04819 D3 -3.02490 -0.00014 -0.00092 0.00018 -0.00074 -3.02564 D4 0.01979 -0.00042 -0.00107 0.00019 -0.00088 0.01891 D5 0.02073 -0.00018 0.00041 0.00011 0.00053 0.02126 D6 3.04308 -0.00051 0.00062 0.00008 0.00070 3.04379 D7 -3.04903 -0.00011 0.00074 -0.00013 0.00061 -3.04842 D8 -0.02669 -0.00044 0.00095 -0.00016 0.00078 -0.02590 D9 -0.06097 -0.00067 0.00052 -0.00003 0.00050 -0.06047 D10 3.07479 -0.00067 0.00046 -0.00009 0.00038 3.07517 D11 -3.10992 -0.00039 0.00064 -0.00003 0.00061 -3.10931 D12 0.02584 -0.00039 0.00059 -0.00009 0.00050 0.02633 D13 -0.25196 0.00149 -0.00034 0.00009 -0.00024 -0.25220 D14 2.85289 0.00004 -0.00059 0.00011 -0.00048 2.85241 D15 -1.10316 -0.00255 -0.00001 0.00016 0.00016 -1.10300 D16 2.89556 0.00149 -0.00028 0.00016 -0.00012 2.89544 D17 -0.28278 0.00004 -0.00053 0.00017 -0.00036 -0.28313 D18 2.04436 -0.00255 0.00005 0.00022 0.00028 2.04464 D19 -0.00901 -0.00002 -0.00132 0.00077 -0.00056 -0.00957 D20 -3.14054 0.00000 -0.00139 0.00099 -0.00040 -3.14093 D21 3.12635 -0.00002 -0.00138 0.00070 -0.00068 3.12567 D22 -0.00517 0.00000 -0.00145 0.00092 -0.00052 -0.00570 D23 0.46807 -0.00156 0.00022 -0.00004 0.00018 0.46825 D24 -2.91066 -0.00027 -0.00015 -0.00030 -0.00045 -2.91111 D25 -2.63792 -0.00021 0.00048 -0.00005 0.00042 -2.63750 D26 0.26654 0.00108 0.00011 -0.00032 -0.00021 0.26633 D27 -0.01213 -0.00053 0.00095 0.00010 0.00105 -0.01108 D28 3.13829 -0.00054 -0.00030 0.00084 0.00054 3.13883 D29 3.09114 -0.00200 0.00068 0.00012 0.00080 3.09194 D30 -0.04162 -0.00201 -0.00057 0.00085 0.00028 -0.04134 D31 -2.13397 0.00257 0.00091 0.00014 0.00105 -2.13292 D32 1.01646 0.00256 -0.00034 0.00087 0.00053 1.01699 D33 -0.14972 0.00110 0.00047 0.00019 0.00066 -0.14906 D34 2.19726 -0.00005 0.00035 0.00023 0.00057 2.19783 D35 -0.35545 0.00099 -0.00022 -0.00009 -0.00031 -0.35576 D36 2.90920 0.00134 -0.00041 -0.00006 -0.00047 2.90873 D37 3.03502 -0.00040 0.00013 0.00018 0.00031 3.03533 D38 0.01648 -0.00005 -0.00006 0.00021 0.00015 0.01663 D39 1.34526 -0.00256 -0.00030 -0.00012 -0.00042 1.34484 D40 -1.67327 -0.00220 -0.00049 -0.00009 -0.00058 -1.67386 D41 -0.97117 -0.00022 0.00053 0.00040 0.00094 -0.97023 D42 -3.10395 -0.00024 0.00062 0.00046 0.00108 -3.10287 D43 2.43051 -0.00046 0.00050 -0.00021 0.00029 2.43080 D44 1.84045 0.00046 0.00028 -0.00039 -0.00011 1.84033 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007803 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-4.316905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.066159 -1.063874 -0.177844 2 6 0 1.850596 -1.644030 -0.340401 3 6 0 0.646792 -0.866150 -0.671365 4 6 0 0.820610 0.610387 -0.740350 5 6 0 2.076169 1.148289 -0.151420 6 6 0 3.198086 0.369401 -0.092176 7 1 0 -0.664806 -2.539928 -0.868527 8 1 0 3.966039 -1.664807 -0.038740 9 1 0 1.736755 -2.726996 -0.319078 10 6 0 -0.530689 -1.469623 -0.901850 11 6 0 -0.061143 1.430546 -1.329298 12 1 0 2.120767 2.228324 0.007539 13 1 0 4.173486 0.789511 0.129667 14 1 0 -0.965766 1.089436 -1.811411 15 8 0 1.866085 -1.276695 3.128843 16 8 0 1.439155 0.856079 1.664289 17 16 0 1.187796 -0.448753 2.206161 18 1 0 -1.437409 -0.939196 -1.147953 19 1 0 0.064850 2.502624 -1.376629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356687 0.000000 3 C 2.477094 1.470979 0.000000 4 C 2.856932 2.510623 1.488333 0.000000 5 C 2.423726 2.807783 2.524169 1.487483 0.000000 6 C 1.441881 2.435416 2.893293 2.476004 1.367068 7 H 4.071349 2.721911 2.135578 3.485308 4.650821 8 H 1.090988 2.136945 3.472099 3.944933 3.390844 9 H 2.133831 1.089141 2.185148 3.486390 3.893732 10 C 3.691359 2.452786 1.343043 2.485665 3.769922 11 C 4.162691 3.753089 2.491758 1.340525 2.456658 12 H 3.430262 3.897330 3.494178 2.206233 1.092580 13 H 2.180773 3.396896 3.977491 3.468544 2.146270 14 H 4.854040 4.191372 2.779274 2.137240 3.465891 15 O 3.524153 3.488672 4.012083 4.429984 4.084704 16 O 3.118785 3.230884 3.008188 2.495045 1.946271 17 S 3.096789 2.890150 2.957543 3.152543 2.982941 18 H 4.608555 3.458310 2.139244 2.768753 4.206649 19 H 4.812988 4.632213 3.490658 2.134616 2.716756 6 7 8 9 10 6 C 0.000000 7 H 4.897841 0.000000 8 H 2.174997 4.785302 0.000000 9 H 3.431420 2.470705 2.485266 0.000000 10 C 4.235722 1.079190 4.582971 2.657426 0.000000 11 C 3.644046 4.042447 5.240701 4.640919 2.968865 12 H 2.150849 5.591344 4.308554 4.980897 4.640260 13 H 1.084948 5.957401 2.468820 4.301727 5.319490 14 H 4.562004 3.761900 5.920382 4.908750 2.750522 15 O 3.854715 4.896952 3.820213 3.742762 4.693425 16 O 2.532956 4.730187 3.954785 4.106183 3.984249 17 S 3.161170 4.154377 3.773196 3.445080 3.695280 18 H 4.931014 1.799260 5.563643 3.736117 1.078916 19 H 4.002203 5.120341 5.863165 5.591297 4.044604 11 12 13 14 15 11 C 0.000000 12 H 2.680357 0.000000 13 H 4.524554 2.509732 0.000000 14 H 1.080339 3.759299 5.501786 0.000000 15 O 5.560430 4.700272 4.311423 6.166366 0.000000 16 O 3.397420 2.256650 3.136250 4.233035 2.622197 17 S 4.194172 3.587633 3.841806 4.810897 1.413120 18 H 2.746392 4.901934 6.008568 2.185857 5.414606 19 H 1.080494 2.493583 4.699423 1.802306 6.150364 16 17 18 19 16 O 0.000000 17 S 1.435059 0.000000 18 H 4.405262 4.287460 0.000000 19 H 3.721156 4.775774 3.762340 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275250 0.412809 1.931944 2 6 0 0.192544 -0.782451 1.492489 3 6 0 1.142183 -0.891406 0.374413 4 6 0 1.502714 0.383243 -0.304130 5 6 0 0.629881 1.550574 -0.007302 6 6 0 -0.046889 1.620730 1.178419 7 1 0 1.406596 -3.006880 0.499114 8 1 0 -0.893634 0.483764 2.827947 9 1 0 -0.051094 -1.707671 2.012910 10 6 0 1.649980 -2.078690 0.005273 11 6 0 2.568543 0.516520 -1.106161 12 1 0 0.739061 2.422982 -0.655928 13 1 0 -0.514808 2.539905 1.514994 14 1 0 3.260323 -0.285299 -1.319836 15 8 0 -2.807778 -0.638478 -0.281820 16 8 0 -0.812628 0.848399 -1.109159 17 16 0 -1.521379 -0.359452 -0.795853 18 1 0 2.348677 -2.204677 -0.807136 19 1 0 2.827945 1.441759 -1.600236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4194547 0.8929717 0.8569031 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0823831849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000494 0.000025 -0.000205 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) = 0.671028811007E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 0.000017736 0.000027143 0.000001032 2 6 0.000023369 -0.000136233 -0.000207065 3 6 0.000033744 0.000017614 0.000024738 4 6 -0.000070426 0.000002636 -0.000099277 5 6 0.007320092 0.003365812 -0.020898556 6 6 0.000038431 -0.000015695 0.000006126 7 1 0.000002378 0.000015419 -0.000006591 8 1 0.000000039 -0.000007300 -0.000004149 9 1 0.000001641 0.000007045 -0.000000528 10 6 0.000001345 -0.000038693 0.000022804 11 6 0.000023850 0.000070248 0.000033506 12 1 0.000015269 0.000013800 -0.000022881 13 1 -0.000007444 0.000005465 0.000010189 14 1 -0.000010228 -0.000025143 -0.000011216 15 8 0.000032399 0.000001602 0.000009472 16 8 -0.007309850 -0.003385918 0.020953801 17 16 -0.000109369 0.000097980 0.000196891 18 1 -0.000001569 0.000011236 -0.000011381 19 1 -0.000001407 -0.000027016 0.000003085 ------------------------------------------------------------------- Cartesian Forces: Max 0.020953801 RMS 0.004200621 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 0.016431224 RMS 0.001960424 Search for a local minimum. Step number 21 out of a maximum of 106 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 12 13 14 15 16 17 18 19 20 21 DE= -6.91D-07 DEPred=-4.32D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.13D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00161 0.00574 0.01058 0.01155 0.01446 Eigenvalues --- 0.01841 0.01939 0.02033 0.02134 0.02174 Eigenvalues --- 0.02293 0.02977 0.03307 0.03519 0.04483 Eigenvalues --- 0.04708 0.07270 0.10739 0.11608 0.15667 Eigenvalues --- 0.15882 0.15948 0.15991 0.16055 0.16058 Eigenvalues --- 0.16248 0.17693 0.19831 0.21495 0.22855 Eigenvalues --- 0.25105 0.32091 0.32710 0.32845 0.33095 Eigenvalues --- 0.34741 0.34902 0.34953 0.34995 0.35161 Eigenvalues --- 0.39616 0.42477 0.43617 0.44893 0.45793 Eigenvalues --- 0.58664 0.69591 0.77545 0.834071000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.17057718D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35740 -0.37886 -0.08506 0.17126 -0.06474 Iteration 1 RMS(Cart)= 0.00041086 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56377 0.00013 0.00007 -0.00004 0.00003 2.56379 R2 2.72476 -0.00014 0.00002 -0.00003 0.00000 2.72476 R3 2.06167 0.00000 0.00001 0.00000 0.00001 2.06168 R4 2.77975 -0.00010 0.00003 0.00000 0.00003 2.77977 R5 2.05818 -0.00001 0.00001 -0.00003 -0.00002 2.05816 R6 5.46159 0.00102 0.00000 0.00000 0.00000 5.46159 R7 2.81254 -0.00025 -0.00002 0.00004 0.00003 2.81257 R8 2.53798 0.00000 0.00004 -0.00003 0.00001 2.53799 R9 2.81094 -0.00106 0.00001 0.00003 0.00005 2.81098 R10 2.53322 -0.00001 0.00002 -0.00003 -0.00001 2.53321 R11 4.71495 0.00482 0.00016 0.00019 0.00035 4.71530 R12 2.58338 -0.00023 0.00004 0.00003 0.00007 2.58345 R13 2.06468 0.00001 0.00001 0.00003 0.00004 2.06471 R14 3.67792 0.01643 0.00000 0.00000 0.00000 3.67792 R15 2.05026 0.00000 -0.00002 0.00000 -0.00002 2.05024 R16 2.03937 -0.00002 -0.00004 -0.00002 -0.00006 2.03931 R17 2.03886 0.00001 0.00006 -0.00001 0.00005 2.03890 R18 2.04154 0.00002 0.00008 0.00001 0.00009 2.04163 R19 2.04184 -0.00003 -0.00007 -0.00003 -0.00010 2.04174 R20 2.67041 0.00002 0.00010 0.00002 0.00013 2.67054 R21 2.71187 0.00000 0.00012 -0.00005 0.00006 2.71193 A1 2.11084 0.00002 -0.00002 0.00000 -0.00002 2.11082 A2 2.11620 -0.00004 0.00002 -0.00005 -0.00002 2.11618 A3 2.05385 0.00002 0.00000 0.00004 0.00004 2.05389 A4 2.13420 0.00014 0.00001 -0.00003 -0.00002 2.13418 A5 2.11356 -0.00012 0.00004 -0.00002 0.00002 2.11358 A6 2.03162 -0.00004 -0.00005 0.00004 -0.00001 2.03161 A7 2.02582 -0.00025 0.00006 0.00006 0.00013 2.02594 A8 2.11587 0.00012 -0.00008 -0.00005 -0.00013 2.11574 A9 2.14148 0.00014 0.00001 -0.00001 0.00000 2.14148 A10 2.02526 0.00033 -0.00008 -0.00008 -0.00016 2.02509 A11 2.15378 0.00096 0.00003 0.00009 0.00013 2.15390 A12 1.65286 -0.00174 -0.00005 -0.00006 -0.00011 1.65275 A13 2.10355 -0.00134 0.00006 -0.00001 0.00005 2.10360 A14 2.12497 -0.00114 -0.00008 -0.00005 -0.00013 2.12484 A15 2.09884 0.00073 0.00010 0.00003 0.00013 2.09897 A16 2.03703 -0.00010 0.00001 -0.00003 -0.00002 2.03701 A17 2.12164 -0.00033 -0.00018 -0.00001 -0.00020 2.12144 A18 1.71392 0.00072 -0.00009 -0.00014 -0.00023 1.71369 A19 1.59684 0.00147 0.00034 0.00010 0.00044 1.59729 A20 2.08138 -0.00039 -0.00004 0.00000 -0.00004 2.08134 A21 2.07067 0.00012 0.00004 0.00003 0.00007 2.07073 A22 2.12475 0.00023 0.00000 -0.00004 -0.00003 2.12472 A23 2.15231 0.00001 0.00004 0.00003 0.00007 2.15238 A24 2.15921 -0.00001 -0.00002 -0.00006 -0.00008 2.15913 A25 1.97163 0.00001 -0.00002 0.00002 0.00001 1.97163 A26 2.15756 -0.00002 -0.00005 -0.00010 -0.00015 2.15741 A27 2.15268 0.00001 0.00007 0.00002 0.00010 2.15278 A28 1.97292 0.00001 -0.00003 0.00008 0.00005 1.97297 A29 1.80386 -0.00038 0.00017 0.00007 0.00024 1.80409 A30 2.14851 -0.00112 0.00002 0.00016 0.00018 2.14869 A31 2.33950 -0.00007 -0.00057 -0.00020 -0.00076 2.33874 D1 0.19044 -0.00006 -0.00024 0.00025 0.00001 0.19045 D2 -3.04819 -0.00034 -0.00026 0.00015 -0.00011 -3.04830 D3 -3.02564 -0.00013 -0.00019 0.00017 -0.00002 -3.02566 D4 0.01891 -0.00041 -0.00020 0.00007 -0.00013 0.01878 D5 0.02126 -0.00019 0.00019 -0.00015 0.00004 0.02131 D6 3.04379 -0.00052 0.00014 -0.00019 -0.00005 3.04374 D7 -3.04842 -0.00012 0.00014 -0.00007 0.00007 -3.04836 D8 -0.02590 -0.00045 0.00008 -0.00011 -0.00002 -0.02592 D9 -0.06047 -0.00068 0.00014 -0.00024 -0.00010 -0.06057 D10 3.07517 -0.00067 0.00000 -0.00016 -0.00016 3.07501 D11 -3.10931 -0.00040 0.00015 -0.00014 0.00001 -3.10930 D12 0.02633 -0.00040 0.00001 -0.00006 -0.00005 0.02628 D13 -0.25220 0.00148 0.00001 0.00015 0.00015 -0.25205 D14 2.85241 0.00004 0.00021 0.00028 0.00049 2.85290 D15 -1.10300 -0.00257 0.00006 0.00022 0.00028 -1.10272 D16 2.89544 0.00148 0.00015 0.00006 0.00021 2.89566 D17 -0.28313 0.00004 0.00035 0.00019 0.00055 -0.28259 D18 2.04464 -0.00257 0.00021 0.00013 0.00034 2.04498 D19 -0.00957 -0.00001 -0.00002 -0.00014 -0.00017 -0.00973 D20 -3.14093 0.00001 0.00020 -0.00014 0.00006 -3.14087 D21 3.12567 0.00000 -0.00018 -0.00005 -0.00023 3.12544 D22 -0.00570 0.00001 0.00005 -0.00005 0.00000 -0.00570 D23 0.46825 -0.00156 -0.00002 -0.00006 -0.00008 0.46817 D24 -2.91111 -0.00026 -0.00039 -0.00010 -0.00049 -2.91160 D25 -2.63750 -0.00022 -0.00022 -0.00019 -0.00041 -2.63791 D26 0.26633 0.00109 -0.00058 -0.00023 -0.00081 0.26551 D27 -0.01108 -0.00055 0.00016 -0.00040 -0.00024 -0.01131 D28 3.13883 -0.00054 0.00012 -0.00041 -0.00029 3.13854 D29 3.09194 -0.00201 0.00037 -0.00026 0.00011 3.09205 D30 -0.04134 -0.00201 0.00033 -0.00028 0.00005 -0.04129 D31 -2.13292 0.00255 0.00031 -0.00034 -0.00004 -2.13295 D32 1.01699 0.00255 0.00027 -0.00036 -0.00009 1.01690 D33 -0.14906 0.00110 0.00016 -0.00025 -0.00009 -0.14915 D34 2.19783 -0.00005 0.00010 -0.00022 -0.00012 2.19771 D35 -0.35576 0.00100 -0.00008 0.00004 -0.00004 -0.35581 D36 2.90873 0.00135 -0.00003 0.00007 0.00004 2.90877 D37 3.03533 -0.00041 0.00028 0.00008 0.00035 3.03568 D38 0.01663 -0.00006 0.00033 0.00011 0.00044 0.01707 D39 1.34484 -0.00255 -0.00003 0.00005 0.00001 1.34486 D40 -1.67386 -0.00220 0.00002 0.00008 0.00010 -1.67375 D41 -0.97023 -0.00023 0.00020 -0.00020 -0.00001 -0.97024 D42 -3.10287 -0.00026 0.00033 -0.00019 0.00014 -3.10273 D43 2.43080 -0.00047 -0.00004 -0.00055 -0.00059 2.43020 D44 1.84033 0.00045 -0.00014 -0.00049 -0.00063 1.83970 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002464 0.001800 NO RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-8.939576D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.066027 -1.063998 -0.177548 2 6 0 1.850431 -1.644081 -0.340233 3 6 0 0.646745 -0.866113 -0.671483 4 6 0 0.820509 0.610441 -0.740523 5 6 0 2.076107 1.148201 -0.151481 6 6 0 3.198031 0.369276 -0.092019 7 1 0 -0.664744 -2.539945 -0.869096 8 1 0 3.965823 -1.665012 -0.038216 9 1 0 1.736493 -2.727026 -0.318911 10 6 0 -0.530650 -1.469665 -0.902239 11 6 0 -0.061327 1.430704 -1.329186 12 1 0 2.120969 2.228304 0.007072 13 1 0 4.173378 0.789409 0.129969 14 1 0 -0.966005 1.089516 -1.811245 15 8 0 1.867389 -1.276154 3.128848 16 8 0 1.439242 0.855958 1.664275 17 16 0 1.187907 -0.448810 2.206403 18 1 0 -1.437311 -0.939216 -1.148616 19 1 0 0.064517 2.502755 -1.376313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356701 0.000000 3 C 2.477106 1.470992 0.000000 4 C 2.857103 2.510745 1.488346 0.000000 5 C 2.423725 2.807738 2.524072 1.487508 0.000000 6 C 1.441879 2.435415 2.893273 2.476152 1.367104 7 H 4.071279 2.721832 2.135595 3.485318 4.650769 8 H 1.090992 2.136946 3.472109 3.945113 3.390873 9 H 2.133848 1.089131 2.185143 3.486469 3.893681 10 C 3.691317 2.452716 1.343049 2.485683 3.769885 11 C 4.162950 3.753285 2.491849 1.340519 2.456709 12 H 3.430229 3.897329 3.494165 2.206258 1.092600 13 H 2.180805 3.396918 3.977464 3.468647 2.146274 14 H 4.854263 4.191507 2.779299 2.137192 3.465935 15 O 3.523350 3.488579 4.012557 4.430263 4.084314 16 O 3.118489 3.230685 3.008213 2.495228 1.946271 17 S 3.096613 2.890150 2.957909 3.152994 2.983112 18 H 4.608535 3.458260 2.139226 2.768705 4.206625 19 H 4.813297 4.632407 3.490709 2.134621 2.716896 6 7 8 9 10 6 C 0.000000 7 H 4.897800 0.000000 8 H 2.175023 4.785187 0.000000 9 H 3.431423 2.470555 2.485272 0.000000 10 C 4.235708 1.079157 4.582898 2.657285 0.000000 11 C 3.644259 4.042505 5.240991 4.641070 2.968954 12 H 2.150783 5.591428 4.308531 4.980901 4.640355 13 H 1.084939 5.957361 2.468916 4.301769 5.319468 14 H 4.562201 3.761833 5.920640 4.908823 2.750496 15 O 3.853834 4.898206 3.819022 3.742887 4.694432 16 O 2.532739 4.730422 3.954412 4.105991 3.984468 17 S 3.161109 4.154980 3.772834 3.445059 3.695840 18 H 4.931019 1.799257 5.563598 3.736001 1.078941 19 H 4.002506 5.120344 5.863528 5.591441 4.044637 11 12 13 14 15 11 C 0.000000 12 H 2.680329 0.000000 13 H 4.524723 2.509562 0.000000 14 H 1.080385 3.759324 5.501966 0.000000 15 O 5.560674 4.700107 4.310152 6.166768 0.000000 16 O 3.397477 2.257079 3.135924 4.233084 2.621867 17 S 4.194467 3.588119 3.841588 4.811162 1.413187 18 H 2.746354 4.902056 6.008557 2.185625 5.415835 19 H 1.080440 2.493606 4.699699 1.802329 6.150364 16 17 18 19 16 O 0.000000 17 S 1.435093 0.000000 18 H 4.405629 4.288172 0.000000 19 H 3.721153 4.775939 3.762247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275851 0.410726 1.932080 2 6 0 0.192532 -0.783947 1.491614 3 6 0 1.142606 -0.891441 0.373749 4 6 0 1.502913 0.383916 -0.303612 5 6 0 0.629517 1.550610 -0.005810 6 6 0 -0.047663 1.619451 1.179796 7 1 0 1.408014 -3.006898 0.496896 8 1 0 -0.894584 0.480553 2.827935 9 1 0 -0.050851 -1.709755 2.011086 10 6 0 1.651021 -2.078229 0.003845 11 6 0 2.568626 0.518271 -1.105606 12 1 0 0.738796 2.423870 -0.653305 13 1 0 -0.516026 2.538153 1.517010 14 1 0 3.260645 -0.283236 -1.319916 15 8 0 -2.807838 -0.637947 -0.282265 16 8 0 -0.812711 0.849037 -1.108420 17 16 0 -1.521350 -0.359266 -0.796447 18 1 0 2.350109 -2.203198 -0.808418 19 1 0 2.827680 1.443914 -1.598988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4196396 0.8928599 0.8568329 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0806575308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000454 0.000053 -0.000123 Ang= -0.05 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) = 0.671016029526E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 0.000008736 0.000023227 0.000004259 2 6 0.000031960 -0.000107872 -0.000210244 3 6 0.000026086 0.000006318 0.000009125 4 6 -0.000030954 -0.000015767 -0.000038464 5 6 0.007349182 0.003372062 -0.020925411 6 6 -0.000005851 -0.000014872 0.000002429 7 1 0.000000858 0.000002541 0.000002966 8 1 0.000000355 -0.000003892 -0.000005690 9 1 0.000002666 0.000003786 0.000002505 10 6 -0.000006307 -0.000005835 0.000004629 11 6 0.000000909 0.000024992 0.000023077 12 1 0.000000642 0.000002463 -0.000004652 13 1 -0.000003197 0.000003522 0.000007403 14 1 0.000002770 -0.000012530 -0.000005499 15 8 0.000007264 -0.000000485 -0.000003124 16 8 -0.007327922 -0.003366237 0.020931162 17 16 -0.000066451 0.000091135 0.000212670 18 1 0.000003234 0.000003912 -0.000006508 19 1 0.000006022 -0.000006467 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.020931162 RMS 0.004202169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016425908 RMS 0.001959750 Search for a local minimum. Step number 22 out of a maximum of 106 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 12 13 14 15 16 17 18 19 20 21 22 DE= -1.28D-07 DEPred=-8.94D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.15D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00161 0.00563 0.01077 0.01153 0.01448 Eigenvalues --- 0.01811 0.01908 0.02042 0.02139 0.02170 Eigenvalues --- 0.02298 0.03042 0.03131 0.03429 0.04531 Eigenvalues --- 0.04645 0.06163 0.11037 0.11301 0.14510 Eigenvalues --- 0.15862 0.15885 0.15988 0.16022 0.16067 Eigenvalues --- 0.16215 0.17102 0.20057 0.21211 0.21971 Eigenvalues --- 0.25225 0.31870 0.32261 0.32714 0.33027 Eigenvalues --- 0.34628 0.34894 0.34944 0.34988 0.35089 Eigenvalues --- 0.39573 0.42814 0.43650 0.45171 0.46215 Eigenvalues --- 0.58266 0.70248 0.77531 0.833161000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.16631977D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48191 -0.49407 -0.05008 0.08386 -0.02161 Iteration 1 RMS(Cart)= 0.00020710 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56379 0.00011 0.00000 0.00004 0.00004 2.56383 R2 2.72476 -0.00014 -0.00002 -0.00002 -0.00004 2.72472 R3 2.06168 0.00000 0.00000 0.00001 0.00001 2.06168 R4 2.77977 -0.00011 -0.00001 -0.00001 -0.00002 2.77975 R5 2.05816 0.00000 -0.00002 0.00000 -0.00002 2.05814 R6 5.46159 0.00102 0.00000 0.00000 0.00000 5.46159 R7 2.81257 -0.00026 0.00001 -0.00003 -0.00002 2.81254 R8 2.53799 0.00000 0.00000 0.00001 0.00002 2.53801 R9 2.81098 -0.00107 0.00002 0.00000 0.00003 2.81101 R10 2.53321 -0.00001 -0.00001 0.00000 -0.00001 2.53320 R11 4.71530 0.00481 0.00014 0.00015 0.00029 4.71558 R12 2.58345 -0.00026 0.00002 -0.00003 0.00000 2.58345 R13 2.06471 0.00000 0.00002 -0.00001 0.00001 2.06473 R14 3.67792 0.01643 0.00000 0.00000 0.00000 3.67792 R15 2.05024 0.00000 -0.00001 0.00001 0.00000 2.05023 R16 2.03931 0.00000 -0.00003 0.00001 -0.00002 2.03929 R17 2.03890 0.00000 0.00002 -0.00001 0.00002 2.03892 R18 2.04163 0.00000 0.00005 -0.00001 0.00004 2.04167 R19 2.04174 -0.00001 -0.00006 0.00002 -0.00004 2.04170 R20 2.67054 0.00000 0.00001 0.00002 0.00003 2.67057 R21 2.71193 0.00001 0.00003 0.00001 0.00004 2.71197 A1 2.11082 0.00003 0.00000 0.00000 0.00000 2.11082 A2 2.11618 -0.00004 -0.00004 0.00000 -0.00003 2.11614 A3 2.05389 0.00001 0.00004 0.00000 0.00004 2.05392 A4 2.13418 0.00014 -0.00002 -0.00001 -0.00004 2.13414 A5 2.11358 -0.00012 0.00000 0.00000 0.00000 2.11359 A6 2.03161 -0.00004 0.00002 0.00001 0.00003 2.03164 A7 2.02594 -0.00027 0.00007 0.00000 0.00007 2.02601 A8 2.11574 0.00013 -0.00005 0.00004 -0.00002 2.11573 A9 2.14148 0.00013 -0.00001 -0.00004 -0.00005 2.14143 A10 2.02509 0.00035 -0.00010 0.00003 -0.00007 2.02502 A11 2.15390 0.00095 0.00009 0.00000 0.00010 2.15400 A12 1.65275 -0.00172 -0.00010 0.00001 -0.00008 1.65266 A13 2.10360 -0.00134 0.00001 -0.00003 -0.00002 2.10358 A14 2.12484 -0.00115 -0.00004 0.00000 -0.00004 2.12479 A15 2.09897 0.00071 0.00005 -0.00001 0.00004 2.09901 A16 2.03701 -0.00010 -0.00001 -0.00001 -0.00001 2.03699 A17 2.12144 -0.00031 -0.00008 0.00003 -0.00004 2.12140 A18 1.71369 0.00072 -0.00005 -0.00010 -0.00016 1.71353 A19 1.59729 0.00146 0.00015 -0.00002 0.00013 1.59742 A20 2.08134 -0.00038 -0.00002 0.00002 0.00000 2.08134 A21 2.07073 0.00011 0.00005 0.00000 0.00004 2.07078 A22 2.12472 0.00023 -0.00004 -0.00002 -0.00005 2.12466 A23 2.15238 0.00000 0.00003 0.00000 0.00003 2.15241 A24 2.15913 -0.00001 -0.00005 0.00000 -0.00005 2.15908 A25 1.97163 0.00000 0.00002 0.00001 0.00003 1.97166 A26 2.15741 -0.00001 -0.00011 -0.00001 -0.00012 2.15729 A27 2.15278 0.00000 0.00004 -0.00002 0.00003 2.15281 A28 1.97297 0.00001 0.00006 0.00003 0.00009 1.97306 A29 1.80409 -0.00039 0.00008 0.00002 0.00010 1.80419 A30 2.14869 -0.00113 0.00006 -0.00001 0.00005 2.14874 A31 2.33874 -0.00001 -0.00017 -0.00007 -0.00024 2.33850 D1 0.19045 -0.00006 0.00006 -0.00001 0.00005 0.19050 D2 -3.04830 -0.00034 0.00001 0.00004 0.00005 -3.04825 D3 -3.02566 -0.00013 0.00007 0.00004 0.00011 -3.02555 D4 0.01878 -0.00041 0.00002 0.00008 0.00011 0.01889 D5 0.02131 -0.00019 -0.00007 -0.00003 -0.00010 0.02120 D6 3.04374 -0.00052 -0.00013 -0.00006 -0.00019 3.04355 D7 -3.04836 -0.00012 -0.00008 -0.00008 -0.00016 -3.04851 D8 -0.02592 -0.00045 -0.00014 -0.00010 -0.00025 -0.02617 D9 -0.06057 -0.00068 0.00002 0.00002 0.00004 -0.06053 D10 3.07501 -0.00068 0.00001 0.00000 0.00001 3.07502 D11 -3.10930 -0.00040 0.00006 -0.00002 0.00004 -3.10926 D12 0.02628 -0.00040 0.00005 -0.00004 0.00002 0.02630 D13 -0.25205 0.00149 -0.00006 0.00000 -0.00005 -0.25210 D14 2.85290 0.00004 0.00010 0.00004 0.00014 2.85304 D15 -1.10272 -0.00257 0.00001 0.00005 0.00007 -1.10265 D16 2.89566 0.00148 -0.00005 0.00002 -0.00003 2.89563 D17 -0.28259 0.00004 0.00011 0.00005 0.00016 -0.28242 D18 2.04498 -0.00257 0.00002 0.00007 0.00009 2.04507 D19 -0.00973 0.00000 -0.00004 0.00023 0.00019 -0.00954 D20 -3.14087 0.00000 0.00012 0.00016 0.00027 -3.14060 D21 3.12544 0.00000 -0.00005 0.00021 0.00016 3.12561 D22 -0.00570 0.00001 0.00011 0.00014 0.00025 -0.00545 D23 0.46817 -0.00157 0.00006 -0.00005 0.00001 0.46818 D24 -2.91160 -0.00025 -0.00012 0.00002 -0.00010 -2.91169 D25 -2.63791 -0.00022 -0.00010 -0.00008 -0.00018 -2.63809 D26 0.26551 0.00110 -0.00028 -0.00001 -0.00029 0.26522 D27 -0.01131 -0.00054 -0.00020 -0.00005 -0.00025 -0.01156 D28 3.13854 -0.00054 -0.00013 0.00009 -0.00004 3.13850 D29 3.09205 -0.00201 -0.00004 -0.00001 -0.00005 3.09200 D30 -0.04129 -0.00201 0.00004 0.00012 0.00016 -0.04113 D31 -2.13295 0.00255 -0.00009 -0.00007 -0.00017 -2.13312 D32 1.01690 0.00255 -0.00002 0.00006 0.00004 1.01694 D33 -0.14915 0.00111 -0.00003 0.00007 0.00004 -0.14911 D34 2.19771 -0.00005 -0.00002 0.00008 0.00006 2.19777 D35 -0.35581 0.00100 -0.00001 0.00007 0.00006 -0.35575 D36 2.90877 0.00135 0.00005 0.00009 0.00014 2.90891 D37 3.03568 -0.00042 0.00017 0.00000 0.00016 3.03584 D38 0.01707 -0.00007 0.00022 0.00002 0.00025 0.01732 D39 1.34486 -0.00255 0.00003 0.00008 0.00011 1.34497 D40 -1.67375 -0.00220 0.00009 0.00010 0.00020 -1.67356 D41 -0.97024 -0.00022 -0.00001 0.00004 0.00003 -0.97021 D42 -3.10273 -0.00026 0.00005 0.00002 0.00007 -3.10266 D43 2.43020 -0.00047 -0.00038 -0.00019 -0.00057 2.42964 D44 1.83970 0.00046 -0.00039 -0.00018 -0.00057 1.83914 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001420 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-2.566402D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3567 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4419 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.091 -DE/DX = 0.0 ! ! R4 R(2,3) 1.471 -DE/DX = -0.0001 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,17) 2.8902 -DE/DX = 0.001 ! ! R7 R(3,4) 1.4883 -DE/DX = -0.0003 ! ! R8 R(3,10) 1.343 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4875 -DE/DX = -0.0011 ! ! R10 R(4,11) 1.3405 -DE/DX = 0.0 ! ! R11 R(4,16) 2.4952 -DE/DX = 0.0048 ! ! R12 R(5,6) 1.3671 -DE/DX = -0.0003 ! ! R13 R(5,12) 1.0926 -DE/DX = 0.0 ! ! R14 R(5,16) 1.9463 -DE/DX = 0.0164 ! ! R15 R(6,13) 1.0849 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0792 -DE/DX = 0.0 ! ! R17 R(10,18) 1.0789 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0804 -DE/DX = 0.0 ! ! R19 R(11,19) 1.0804 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4132 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4351 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9412 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.248 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.679 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2794 -DE/DX = 0.0001 ! ! A5 A(1,2,9) 121.0995 -DE/DX = -0.0001 ! ! A6 A(3,2,9) 116.4025 -DE/DX = 0.0 ! ! A7 A(2,3,4) 116.078 -DE/DX = -0.0003 ! ! A8 A(2,3,10) 121.2232 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 122.6978 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 116.0294 -DE/DX = 0.0004 ! ! A11 A(3,4,11) 123.4096 -DE/DX = 0.0009 ! ! A12 A(3,4,16) 94.6954 -DE/DX = -0.0017 ! ! A13 A(5,4,11) 120.5275 -DE/DX = -0.0013 ! ! A14 A(11,4,16) 121.7443 -DE/DX = -0.0011 ! ! A15 A(4,5,6) 120.2622 -DE/DX = 0.0007 ! ! A16 A(4,5,12) 116.7119 -DE/DX = -0.0001 ! ! A17 A(6,5,12) 121.5497 -DE/DX = -0.0003 ! ! A18 A(6,5,16) 98.1872 -DE/DX = 0.0007 ! ! A19 A(12,5,16) 91.5179 -DE/DX = 0.0015 ! ! A20 A(1,6,5) 119.2519 -DE/DX = -0.0004 ! ! A21 A(1,6,13) 118.6443 -DE/DX = 0.0001 ! ! A22 A(5,6,13) 121.7373 -DE/DX = 0.0002 ! ! A23 A(3,10,7) 123.3223 -DE/DX = 0.0 ! ! A24 A(3,10,18) 123.709 -DE/DX = 0.0 ! ! A25 A(7,10,18) 112.9663 -DE/DX = 0.0 ! ! A26 A(4,11,14) 123.6104 -DE/DX = 0.0 ! ! A27 A(4,11,19) 123.3452 -DE/DX = 0.0 ! ! A28 A(14,11,19) 113.0429 -DE/DX = 0.0 ! ! A29 A(4,16,17) 103.367 -DE/DX = -0.0004 ! ! A30 A(5,16,17) 123.1108 -DE/DX = -0.0011 ! ! A31 A(15,17,16) 133.9997 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 10.9118 -DE/DX = -0.0001 ! ! D2 D(6,1,2,9) -174.6547 -DE/DX = -0.0003 ! ! D3 D(8,1,2,3) -173.3575 -DE/DX = -0.0001 ! ! D4 D(8,1,2,9) 1.076 -DE/DX = -0.0004 ! ! D5 D(2,1,6,5) 1.2208 -DE/DX = -0.0002 ! ! D6 D(2,1,6,13) 174.3934 -DE/DX = -0.0005 ! ! D7 D(8,1,6,5) -174.6579 -DE/DX = -0.0001 ! ! D8 D(8,1,6,13) -1.4853 -DE/DX = -0.0005 ! ! D9 D(1,2,3,4) -3.4704 -DE/DX = -0.0007 ! ! D10 D(1,2,3,10) 176.1851 -DE/DX = -0.0007 ! ! D11 D(9,2,3,4) -178.1496 -DE/DX = -0.0004 ! ! D12 D(9,2,3,10) 1.5059 -DE/DX = -0.0004 ! ! D13 D(2,3,4,5) -14.4412 -DE/DX = 0.0015 ! ! D14 D(2,3,4,11) 163.4589 -DE/DX = 0.0 ! ! D15 D(2,3,4,16) -63.1812 -DE/DX = -0.0026 ! ! D16 D(10,3,4,5) 165.9089 -DE/DX = 0.0015 ! ! D17 D(10,3,4,11) -16.191 -DE/DX = 0.0 ! ! D18 D(10,3,4,16) 117.1689 -DE/DX = -0.0026 ! ! D19 D(2,3,10,7) -0.5576 -DE/DX = 0.0 ! ! D20 D(2,3,10,18) -179.9588 -DE/DX = 0.0 ! ! D21 D(4,3,10,7) 179.0746 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -0.3266 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 26.824 -DE/DX = -0.0016 ! ! D24 D(3,4,5,12) -166.8222 -DE/DX = -0.0002 ! ! D25 D(11,4,5,6) -151.1411 -DE/DX = -0.0002 ! ! D26 D(11,4,5,12) 15.2127 -DE/DX = 0.0011 ! ! D27 D(3,4,11,14) -0.6482 -DE/DX = -0.0005 ! ! D28 D(3,4,11,19) 179.825 -DE/DX = -0.0005 ! ! D29 D(5,4,11,14) 177.1613 -DE/DX = -0.002 ! ! D30 D(5,4,11,19) -2.3656 -DE/DX = -0.002 ! ! D31 D(16,4,11,14) -122.2092 -DE/DX = 0.0025 ! ! D32 D(16,4,11,19) 58.2639 -DE/DX = 0.0026 ! ! D33 D(3,4,16,17) -8.5454 -DE/DX = 0.0011 ! ! D34 D(11,4,16,17) 125.9197 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -20.3863 -DE/DX = 0.001 ! ! D36 D(4,5,6,13) 166.6602 -DE/DX = 0.0014 ! ! D37 D(12,5,6,1) 173.9317 -DE/DX = -0.0004 ! ! D38 D(12,5,6,13) 0.9781 -DE/DX = -0.0001 ! ! D39 D(16,5,6,1) 77.0545 -DE/DX = -0.0026 ! ! D40 D(16,5,6,13) -95.899 -DE/DX = -0.0022 ! ! D41 D(6,5,16,17) -55.5904 -DE/DX = -0.0002 ! ! D42 D(12,5,16,17) -177.7733 -DE/DX = -0.0003 ! ! D43 D(4,16,17,15) 139.2404 -DE/DX = -0.0005 ! ! D44 D(5,16,17,15) 105.4073 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.066027 -1.063998 -0.177548 2 6 0 1.850431 -1.644081 -0.340233 3 6 0 0.646745 -0.866113 -0.671483 4 6 0 0.820509 0.610441 -0.740523 5 6 0 2.076107 1.148201 -0.151481 6 6 0 3.198031 0.369276 -0.092019 7 1 0 -0.664744 -2.539945 -0.869096 8 1 0 3.965823 -1.665012 -0.038216 9 1 0 1.736493 -2.727026 -0.318911 10 6 0 -0.530650 -1.469665 -0.902239 11 6 0 -0.061327 1.430704 -1.329186 12 1 0 2.120969 2.228304 0.007072 13 1 0 4.173378 0.789409 0.129969 14 1 0 -0.966005 1.089516 -1.811245 15 8 0 1.867389 -1.276154 3.128848 16 8 0 1.439242 0.855958 1.664275 17 16 0 1.187907 -0.448810 2.206403 18 1 0 -1.437311 -0.939216 -1.148616 19 1 0 0.064517 2.502755 -1.376313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356701 0.000000 3 C 2.477106 1.470992 0.000000 4 C 2.857103 2.510745 1.488346 0.000000 5 C 2.423725 2.807738 2.524072 1.487508 0.000000 6 C 1.441879 2.435415 2.893273 2.476152 1.367104 7 H 4.071279 2.721832 2.135595 3.485318 4.650769 8 H 1.090992 2.136946 3.472109 3.945113 3.390873 9 H 2.133848 1.089131 2.185143 3.486469 3.893681 10 C 3.691317 2.452716 1.343049 2.485683 3.769885 11 C 4.162950 3.753285 2.491849 1.340519 2.456709 12 H 3.430229 3.897329 3.494165 2.206258 1.092600 13 H 2.180805 3.396918 3.977464 3.468647 2.146274 14 H 4.854263 4.191507 2.779299 2.137192 3.465935 15 O 3.523350 3.488579 4.012557 4.430263 4.084314 16 O 3.118489 3.230685 3.008213 2.495228 1.946271 17 S 3.096613 2.890150 2.957909 3.152994 2.983112 18 H 4.608535 3.458260 2.139226 2.768705 4.206625 19 H 4.813297 4.632407 3.490709 2.134621 2.716896 6 7 8 9 10 6 C 0.000000 7 H 4.897800 0.000000 8 H 2.175023 4.785187 0.000000 9 H 3.431423 2.470555 2.485272 0.000000 10 C 4.235708 1.079157 4.582898 2.657285 0.000000 11 C 3.644259 4.042505 5.240991 4.641070 2.968954 12 H 2.150783 5.591428 4.308531 4.980901 4.640355 13 H 1.084939 5.957361 2.468916 4.301769 5.319468 14 H 4.562201 3.761833 5.920640 4.908823 2.750496 15 O 3.853834 4.898206 3.819022 3.742887 4.694432 16 O 2.532739 4.730422 3.954412 4.105991 3.984468 17 S 3.161109 4.154980 3.772834 3.445059 3.695840 18 H 4.931019 1.799257 5.563598 3.736001 1.078941 19 H 4.002506 5.120344 5.863528 5.591441 4.044637 11 12 13 14 15 11 C 0.000000 12 H 2.680329 0.000000 13 H 4.524723 2.509562 0.000000 14 H 1.080385 3.759324 5.501966 0.000000 15 O 5.560674 4.700107 4.310152 6.166768 0.000000 16 O 3.397477 2.257079 3.135924 4.233084 2.621867 17 S 4.194467 3.588119 3.841588 4.811162 1.413187 18 H 2.746354 4.902056 6.008557 2.185625 5.415835 19 H 1.080440 2.493606 4.699699 1.802329 6.150364 16 17 18 19 16 O 0.000000 17 S 1.435093 0.000000 18 H 4.405629 4.288172 0.000000 19 H 3.721153 4.775939 3.762247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275851 0.410726 1.932080 2 6 0 0.192532 -0.783947 1.491614 3 6 0 1.142606 -0.891441 0.373749 4 6 0 1.502913 0.383916 -0.303612 5 6 0 0.629517 1.550610 -0.005810 6 6 0 -0.047663 1.619451 1.179796 7 1 0 1.408014 -3.006898 0.496896 8 1 0 -0.894584 0.480553 2.827935 9 1 0 -0.050851 -1.709755 2.011086 10 6 0 1.651021 -2.078229 0.003845 11 6 0 2.568626 0.518271 -1.105606 12 1 0 0.738796 2.423870 -0.653305 13 1 0 -0.516026 2.538153 1.517010 14 1 0 3.260645 -0.283236 -1.319916 15 8 0 -2.807838 -0.637947 -0.282265 16 8 0 -0.812711 0.849037 -1.108420 17 16 0 -1.521350 -0.359266 -0.796447 18 1 0 2.350109 -2.203198 -0.808418 19 1 0 2.827680 1.443914 -1.598988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4196396 0.8928599 0.8568329 ********************************************************************** 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 -- -1.18557 -1.11770 -1.08495 -1.00981 -0.98842 Alpha occ. eigenvalues -- -0.89983 -0.83685 -0.77108 -0.74536 -0.71745 Alpha occ. eigenvalues -- -0.62694 -0.60463 -0.59977 -0.57613 -0.55352 Alpha occ. eigenvalues -- -0.54687 -0.52267 -0.52090 -0.50947 -0.48843 Alpha occ. eigenvalues -- -0.48199 -0.45323 -0.44530 -0.43723 -0.42629 Alpha occ. eigenvalues -- -0.39711 -0.37474 -0.35703 -0.30804 Alpha virt. eigenvalues -- -0.03015 -0.01820 0.01026 0.03723 0.04903 Alpha virt. eigenvalues -- 0.08903 0.10379 0.14027 0.14317 0.15600 Alpha virt. eigenvalues -- 0.17133 0.18746 0.19666 0.20133 0.21212 Alpha virt. eigenvalues -- 0.21603 0.21815 0.22007 0.22385 0.22774 Alpha virt. eigenvalues -- 0.22844 0.23457 0.23886 0.28389 0.29356 Alpha virt. eigenvalues -- 0.29729 0.30621 0.33505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.043652 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.287134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.915423 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.987597 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.951954 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320231 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840689 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858223 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839456 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400668 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.345036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853126 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836836 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841365 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.573200 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.578542 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.843995 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840309 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.842562 Mulliken charges: 1 1 C -0.043652 2 C -0.287134 3 C 0.084577 4 C 0.012403 5 C 0.048046 6 C -0.320231 7 H 0.159311 8 H 0.141777 9 H 0.160544 10 C -0.400668 11 C -0.345036 12 H 0.146874 13 H 0.163164 14 H 0.158635 15 O -0.573200 16 O -0.578542 17 S 1.156005 18 H 0.159691 19 H 0.157438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098125 2 C -0.126590 3 C 0.084577 4 C 0.012403 5 C 0.194919 6 C -0.157068 10 C -0.081666 11 C -0.028963 15 O -0.573200 16 O -0.578542 17 S 1.156005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1815 Y= -0.2878 Z= -0.9425 Tot= 1.5386 N-N= 3.440806575308D+02 E-N=-6.164882327756D+02 KE=-3.448506484710D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,3.0660268959,-1.0639981494,-0.177547 8191|C,1.8504305143,-1.6440810481,-0.3402333769|C,0.6467449219,-0.8661 134616,-0.6714828027|C,0.8205092804,0.6104409505,-0.7405233541|C,2.076 1067544,1.1482005628,-0.1514813571|C,3.198031146,0.3692762047,-0.09201 94864|H,-0.6647441152,-2.539945062,-0.869096436|H,3.9658226629,-1.6650 115567,-0.0382162311|H,1.7364927463,-2.7270258257,-0.3189114382|C,-0.5 306496589,-1.4696646044,-0.902238567|C,-0.0613266726,1.4307040681,-1.3 29186433|H,2.1209686052,2.2283036785,0.0070720691|H,4.1733776084,0.789 4093951,0.1299694501|H,-0.9660048919,1.0895156468,-1.8112448549|O,1.86 73890058,-1.2761541312,3.1288476504|O,1.4392421949,0.8559583941,1.6642 748432|S,1.1879071861,-0.4488096054,2.2064031531|H,-1.4373112037,-0.93 92158762,-1.1486158108|H,0.0645174896,2.5027553403,-1.3763130186||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0067102|RMSD=4.659e-009|RMSF=4.202 e-003|Dipole=-0.5043171,0.2338876,-0.2395263|PG=C01 [X(C8H8O2S1)]||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 13 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 09:36:37 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0660268959,-1.0639981494,-0.1775478191 C,0,1.8504305143,-1.6440810481,-0.3402333769 C,0,0.6467449219,-0.8661134616,-0.6714828027 C,0,0.8205092804,0.6104409505,-0.7405233541 C,0,2.0761067544,1.1482005628,-0.1514813571 C,0,3.198031146,0.3692762047,-0.0920194864 H,0,-0.6647441152,-2.539945062,-0.869096436 H,0,3.9658226629,-1.6650115567,-0.0382162311 H,0,1.7364927463,-2.7270258257,-0.3189114382 C,0,-0.5306496589,-1.4696646044,-0.902238567 C,0,-0.0613266726,1.4307040681,-1.329186433 H,0,2.1209686052,2.2283036785,0.0070720691 H,0,4.1733776084,0.7894093951,0.1299694501 H,0,-0.9660048919,1.0895156468,-1.8112448549 O,0,1.8673890058,-1.2761541312,3.1288476504 O,0,1.4392421949,0.8559583941,1.6642748432 S,0,1.1879071861,-0.4488096054,2.2064031531 H,0,-1.4373112037,-0.9392158762,-1.1486158108 H,0,0.0645174896,2.5027553403,-1.3763130186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3567 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4419 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.091 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.471 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.8902 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.4883 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.343 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4875 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3405 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.4952 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3671 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.9463 frozen, calculate D2E/DX2 analyt! ! R15 R(6,13) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0792 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.0789 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0804 calculate D2E/DX2 analytically ! ! R19 R(11,19) 1.0804 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4132 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4351 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9412 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.248 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.679 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.2794 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.0995 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4025 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 116.078 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.2232 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.6978 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 116.0294 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.4096 calculate D2E/DX2 analytically ! ! A12 A(3,4,16) 94.6954 calculate D2E/DX2 analytically ! ! A13 A(5,4,11) 120.5275 calculate D2E/DX2 analytically ! ! A14 A(11,4,16) 121.7443 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 120.2622 calculate D2E/DX2 analytically ! ! A16 A(4,5,12) 116.7119 calculate D2E/DX2 analytically ! ! A17 A(6,5,12) 121.5497 calculate D2E/DX2 analytically ! ! A18 A(6,5,16) 98.1872 calculate D2E/DX2 analytically ! ! A19 A(12,5,16) 91.5179 calculate D2E/DX2 analytically ! ! A20 A(1,6,5) 119.2519 calculate D2E/DX2 analytically ! ! A21 A(1,6,13) 118.6443 calculate D2E/DX2 analytically ! ! A22 A(5,6,13) 121.7373 calculate D2E/DX2 analytically ! ! A23 A(3,10,7) 123.3223 calculate D2E/DX2 analytically ! ! A24 A(3,10,18) 123.709 calculate D2E/DX2 analytically ! ! A25 A(7,10,18) 112.9663 calculate D2E/DX2 analytically ! ! A26 A(4,11,14) 123.6104 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 123.3452 calculate D2E/DX2 analytically ! ! A28 A(14,11,19) 113.0429 calculate D2E/DX2 analytically ! ! A29 A(4,16,17) 103.367 calculate D2E/DX2 analytically ! ! A30 A(5,16,17) 123.1108 calculate D2E/DX2 analytically ! ! A31 A(15,17,16) 133.9997 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 10.9118 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.6547 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -173.3575 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.076 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2208 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 174.3934 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -174.6579 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.4853 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -3.4704 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 176.1851 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.1496 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.5059 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -14.4412 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 163.4589 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,16) -63.1812 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,5) 165.9089 calculate D2E/DX2 analytically ! ! D17 D(10,3,4,11) -16.191 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,16) 117.1689 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,7) -0.5576 calculate D2E/DX2 analytically ! ! D20 D(2,3,10,18) -179.9588 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,7) 179.0746 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -0.3266 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 26.824 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -166.8222 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -151.1411 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 15.2127 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -0.6482 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 179.825 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 177.1613 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -2.3656 calculate D2E/DX2 analytically ! ! D31 D(16,4,11,14) -122.2092 calculate D2E/DX2 analytically ! ! D32 D(16,4,11,19) 58.2639 calculate D2E/DX2 analytically ! ! D33 D(3,4,16,17) -8.5454 calculate D2E/DX2 analytically ! ! D34 D(11,4,16,17) 125.9197 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -20.3863 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,13) 166.6602 calculate D2E/DX2 analytically ! ! D37 D(12,5,6,1) 173.9317 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,13) 0.9781 calculate D2E/DX2 analytically ! ! D39 D(16,5,6,1) 77.0545 calculate D2E/DX2 analytically ! ! D40 D(16,5,6,13) -95.899 calculate D2E/DX2 analytically ! ! D41 D(6,5,16,17) -55.5904 calculate D2E/DX2 analytically ! ! D42 D(12,5,16,17) -177.7733 calculate D2E/DX2 analytically ! ! D43 D(4,16,17,15) 139.2404 calculate D2E/DX2 analytically ! ! D44 D(5,16,17,15) 105.4073 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 3.066027 -1.063998 -0.177548 2 6 0 1.850431 -1.644081 -0.340233 3 6 0 0.646745 -0.866113 -0.671483 4 6 0 0.820509 0.610441 -0.740523 5 6 0 2.076107 1.148201 -0.151481 6 6 0 3.198031 0.369276 -0.092019 7 1 0 -0.664744 -2.539945 -0.869096 8 1 0 3.965823 -1.665012 -0.038216 9 1 0 1.736493 -2.727026 -0.318911 10 6 0 -0.530650 -1.469665 -0.902239 11 6 0 -0.061327 1.430704 -1.329186 12 1 0 2.120969 2.228304 0.007072 13 1 0 4.173378 0.789409 0.129969 14 1 0 -0.966005 1.089516 -1.811245 15 8 0 1.867389 -1.276154 3.128848 16 8 0 1.439242 0.855958 1.664275 17 16 0 1.187907 -0.448810 2.206403 18 1 0 -1.437311 -0.939216 -1.148616 19 1 0 0.064517 2.502755 -1.376313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356701 0.000000 3 C 2.477106 1.470992 0.000000 4 C 2.857103 2.510745 1.488346 0.000000 5 C 2.423725 2.807738 2.524072 1.487508 0.000000 6 C 1.441879 2.435415 2.893273 2.476152 1.367104 7 H 4.071279 2.721832 2.135595 3.485318 4.650769 8 H 1.090992 2.136946 3.472109 3.945113 3.390873 9 H 2.133848 1.089131 2.185143 3.486469 3.893681 10 C 3.691317 2.452716 1.343049 2.485683 3.769885 11 C 4.162950 3.753285 2.491849 1.340519 2.456709 12 H 3.430229 3.897329 3.494165 2.206258 1.092600 13 H 2.180805 3.396918 3.977464 3.468647 2.146274 14 H 4.854263 4.191507 2.779299 2.137192 3.465935 15 O 3.523350 3.488579 4.012557 4.430263 4.084314 16 O 3.118489 3.230685 3.008213 2.495228 1.946271 17 S 3.096613 2.890150 2.957909 3.152994 2.983112 18 H 4.608535 3.458260 2.139226 2.768705 4.206625 19 H 4.813297 4.632407 3.490709 2.134621 2.716896 6 7 8 9 10 6 C 0.000000 7 H 4.897800 0.000000 8 H 2.175023 4.785187 0.000000 9 H 3.431423 2.470555 2.485272 0.000000 10 C 4.235708 1.079157 4.582898 2.657285 0.000000 11 C 3.644259 4.042505 5.240991 4.641070 2.968954 12 H 2.150783 5.591428 4.308531 4.980901 4.640355 13 H 1.084939 5.957361 2.468916 4.301769 5.319468 14 H 4.562201 3.761833 5.920640 4.908823 2.750496 15 O 3.853834 4.898206 3.819022 3.742887 4.694432 16 O 2.532739 4.730422 3.954412 4.105991 3.984468 17 S 3.161109 4.154980 3.772834 3.445059 3.695840 18 H 4.931019 1.799257 5.563598 3.736001 1.078941 19 H 4.002506 5.120344 5.863528 5.591441 4.044637 11 12 13 14 15 11 C 0.000000 12 H 2.680329 0.000000 13 H 4.524723 2.509562 0.000000 14 H 1.080385 3.759324 5.501966 0.000000 15 O 5.560674 4.700107 4.310152 6.166768 0.000000 16 O 3.397477 2.257079 3.135924 4.233084 2.621867 17 S 4.194467 3.588119 3.841588 4.811162 1.413187 18 H 2.746354 4.902056 6.008557 2.185625 5.415835 19 H 1.080440 2.493606 4.699699 1.802329 6.150364 16 17 18 19 16 O 0.000000 17 S 1.435093 0.000000 18 H 4.405629 4.288172 0.000000 19 H 3.721153 4.775939 3.762247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275851 0.410726 1.932080 2 6 0 0.192532 -0.783947 1.491614 3 6 0 1.142606 -0.891441 0.373749 4 6 0 1.502913 0.383916 -0.303612 5 6 0 0.629517 1.550610 -0.005810 6 6 0 -0.047663 1.619451 1.179796 7 1 0 1.408014 -3.006898 0.496896 8 1 0 -0.894584 0.480553 2.827935 9 1 0 -0.050851 -1.709755 2.011086 10 6 0 1.651021 -2.078229 0.003845 11 6 0 2.568626 0.518271 -1.105606 12 1 0 0.738796 2.423870 -0.653305 13 1 0 -0.516026 2.538153 1.517010 14 1 0 3.260645 -0.283236 -1.319916 15 8 0 -2.807838 -0.637947 -0.282265 16 8 0 -0.812711 0.849037 -1.108420 17 16 0 -1.521350 -0.359266 -0.796447 18 1 0 2.350109 -2.203198 -0.808418 19 1 0 2.827680 1.443914 -1.598988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4196396 0.8928599 0.8568329 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0806575308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\to minimm\optimisisation of ts to minimum2.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) = 0.671016029463E-02 A.U. after 2 cycles NFock= 1 Conv=0.89D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.68D-01 Max=3.68D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.36D-02 Max=8.99D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.81D-02 Max=2.24D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.38D-03 Max=6.21D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.13D-03 Max=2.22D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=7.34D-04 Max=7.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.19D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.81D-05 Max=3.81D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.05D-06 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.69D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.43D-07 Max=3.00D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=8.06D-08 Max=6.38D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.62D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.09D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 101.32 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 -- -1.18557 -1.11770 -1.08495 -1.00981 -0.98842 Alpha occ. eigenvalues -- -0.89983 -0.83685 -0.77108 -0.74536 -0.71745 Alpha occ. eigenvalues -- -0.62694 -0.60463 -0.59977 -0.57613 -0.55352 Alpha occ. eigenvalues -- -0.54687 -0.52267 -0.52090 -0.50947 -0.48843 Alpha occ. eigenvalues -- -0.48199 -0.45323 -0.44530 -0.43723 -0.42629 Alpha occ. eigenvalues -- -0.39711 -0.37474 -0.35703 -0.30804 Alpha virt. eigenvalues -- -0.03015 -0.01820 0.01026 0.03723 0.04903 Alpha virt. eigenvalues -- 0.08903 0.10379 0.14027 0.14317 0.15600 Alpha virt. eigenvalues -- 0.17133 0.18746 0.19666 0.20133 0.21212 Alpha virt. eigenvalues -- 0.21603 0.21815 0.22007 0.22385 0.22774 Alpha virt. eigenvalues -- 0.22844 0.23457 0.23886 0.28389 0.29356 Alpha virt. eigenvalues -- 0.29729 0.30621 0.33505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.043652 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.287134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.915423 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.987597 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.951954 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320231 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.840689 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858223 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839456 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400668 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.345036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853126 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836836 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841365 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.573200 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.578542 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.843995 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840309 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.842562 Mulliken charges: 1 1 C -0.043652 2 C -0.287134 3 C 0.084577 4 C 0.012403 5 C 0.048046 6 C -0.320231 7 H 0.159311 8 H 0.141777 9 H 0.160544 10 C -0.400668 11 C -0.345036 12 H 0.146874 13 H 0.163164 14 H 0.158635 15 O -0.573200 16 O -0.578542 17 S 1.156005 18 H 0.159691 19 H 0.157438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098125 2 C -0.126590 3 C 0.084577 4 C 0.012403 5 C 0.194919 6 C -0.157068 10 C -0.081666 11 C -0.028963 15 O -0.573200 16 O -0.578542 17 S 1.156005 APT charges: 1 1 C 0.172573 2 C -0.434046 3 C 0.173684 4 C 0.005135 5 C 0.270393 6 C -0.626390 7 H 0.219358 8 H 0.160860 9 H 0.177226 10 C -0.520749 11 C -0.426366 12 H 0.156972 13 H 0.202911 14 H 0.165199 15 O -0.689912 16 O -0.624272 17 S 1.231452 18 H 0.169885 19 H 0.216076 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.333433 2 C -0.256820 3 C 0.173684 4 C 0.005135 5 C 0.427366 6 C -0.423479 10 C -0.131506 11 C -0.045092 15 O -0.689912 16 O -0.624272 17 S 1.231452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1815 Y= -0.2878 Z= -0.9425 Tot= 1.5386 N-N= 3.440806575308D+02 E-N=-6.164882327738D+02 KE=-3.448506484662D+01 Exact polarizability: 100.860 3.803 120.561 -29.933 -4.451 82.542 Approx polarizability: 80.480 9.935 98.737 -31.763 -3.097 66.218 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 --- -107.0503 -46.1842 -40.5179 -1.8129 -0.0152 0.0039 Low frequencies --- 0.1852 49.8384 52.9403 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.9518680 90.8614636 63.6419006 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 -- -106.8521 43.5485 51.9722 Red. masses -- 7.1048 6.8399 4.3104 Frc consts -- 0.0478 0.0076 0.0069 IR Inten -- 2.7126 4.6015 1.6772 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 0.16 0.02 0.05 0.04 -0.08 -0.11 -0.05 2 6 0.31 0.03 0.31 -0.08 0.02 0.01 -0.02 -0.08 -0.05 3 6 0.10 0.01 0.12 -0.04 -0.01 0.04 0.10 -0.02 0.05 4 6 0.03 0.00 0.07 -0.07 -0.05 -0.05 -0.01 -0.03 -0.02 5 6 0.10 0.02 0.13 0.05 0.01 0.05 -0.01 -0.04 0.04 6 6 0.00 -0.02 0.04 0.12 0.05 0.08 -0.04 -0.08 0.02 7 1 0.03 0.00 0.05 0.04 0.01 0.23 0.39 0.03 0.26 8 1 0.16 0.02 0.17 0.01 0.06 0.04 -0.16 -0.15 -0.10 9 1 0.49 0.05 0.43 -0.16 0.02 -0.03 -0.05 -0.10 -0.10 10 6 -0.02 -0.01 0.01 0.03 -0.02 0.16 0.31 0.02 0.20 11 6 -0.04 -0.03 -0.03 -0.18 -0.14 -0.22 -0.11 -0.02 -0.15 12 1 0.03 -0.01 0.08 0.10 0.03 0.07 0.01 -0.01 0.08 13 1 -0.14 -0.07 -0.02 0.22 0.09 0.13 -0.04 -0.09 0.04 14 1 -0.07 -0.04 -0.08 -0.27 -0.19 -0.31 -0.12 -0.01 -0.22 15 8 -0.05 -0.03 -0.05 0.09 -0.29 -0.21 -0.06 0.19 0.04 16 8 -0.12 -0.02 -0.14 -0.13 0.24 0.16 0.04 -0.01 -0.05 17 16 -0.15 0.03 -0.22 0.08 0.07 -0.02 -0.05 0.05 -0.02 18 1 -0.19 -0.03 -0.12 0.07 -0.06 0.20 0.42 0.05 0.30 19 1 -0.07 -0.04 -0.07 -0.20 -0.16 -0.28 -0.19 -0.02 -0.20 4 5 6 A A A Frequencies -- 83.0870 109.6477 176.1323 Red. masses -- 12.9623 6.4533 5.9409 Frc consts -- 0.0527 0.0457 0.1086 IR Inten -- 5.4040 3.3453 0.6188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.04 -0.01 -0.01 -0.01 -0.12 -0.07 0.03 -0.04 2 6 -0.11 -0.03 0.02 -0.02 -0.02 -0.10 -0.16 0.04 -0.13 3 6 -0.11 -0.02 0.02 0.06 -0.04 -0.03 -0.02 0.08 -0.03 4 6 -0.09 -0.02 0.03 0.09 -0.04 -0.01 0.11 0.09 0.05 5 6 -0.03 0.01 0.08 0.06 -0.05 -0.11 0.28 0.16 0.20 6 6 -0.13 -0.03 0.01 0.05 -0.02 -0.12 0.17 0.11 0.11 7 1 -0.17 -0.03 -0.02 0.15 -0.02 0.09 -0.13 0.06 -0.09 8 1 -0.22 -0.06 -0.05 -0.06 0.01 -0.16 -0.20 0.01 -0.13 9 1 -0.11 -0.03 0.01 -0.09 -0.02 -0.12 -0.34 0.00 -0.29 10 6 -0.14 -0.03 -0.01 0.15 -0.03 0.07 -0.02 0.08 -0.01 11 6 -0.13 -0.05 -0.04 0.25 -0.01 0.21 0.02 -0.01 -0.08 12 1 0.03 0.04 0.13 0.07 -0.08 -0.15 0.27 0.15 0.20 13 1 -0.16 -0.04 0.00 0.06 0.00 -0.14 0.22 0.12 0.17 14 1 -0.18 -0.08 -0.09 0.33 0.01 0.36 -0.13 -0.10 -0.25 15 8 0.46 -0.05 0.55 -0.01 -0.17 0.16 -0.05 -0.08 0.08 16 8 0.02 0.11 -0.22 -0.24 0.16 0.07 0.05 -0.19 0.05 17 16 0.13 0.05 -0.20 -0.15 0.09 -0.05 -0.11 -0.09 -0.09 18 1 -0.15 -0.03 -0.01 0.23 -0.03 0.14 0.09 0.08 0.08 19 1 -0.12 -0.06 -0.04 0.33 0.00 0.26 0.09 -0.01 -0.04 7 8 9 A A A Frequencies -- 202.6787 250.3160 275.3766 Red. masses -- 5.4430 6.7185 16.3944 Frc consts -- 0.1317 0.2480 0.7325 IR Inten -- 29.8817 24.7944 73.6192 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.13 -0.18 0.00 -0.13 0.03 -0.03 0.02 2 6 -0.08 0.01 -0.05 0.11 0.04 0.07 -0.04 -0.02 -0.02 3 6 -0.09 -0.03 -0.05 0.11 0.03 0.08 -0.05 0.01 -0.04 4 6 -0.12 -0.03 -0.07 0.10 0.01 0.03 -0.02 0.02 0.00 5 6 -0.20 -0.05 -0.12 0.01 -0.02 -0.05 0.17 0.09 0.14 6 6 0.14 0.04 0.10 -0.16 -0.02 -0.12 0.10 0.02 0.04 7 1 0.13 0.02 0.16 -0.12 -0.01 -0.12 0.07 0.02 0.03 8 1 0.41 0.10 0.27 -0.36 -0.03 -0.25 0.01 -0.01 0.01 9 1 -0.18 0.01 -0.10 0.25 0.06 0.18 -0.08 -0.04 -0.08 10 6 0.05 -0.01 0.09 -0.06 0.00 -0.07 0.03 0.03 0.01 11 6 -0.03 0.07 0.08 0.01 -0.06 -0.10 0.04 -0.05 0.06 12 1 -0.26 -0.06 -0.14 0.12 0.01 0.00 0.05 0.03 0.05 13 1 0.32 0.09 0.21 -0.28 -0.03 -0.25 0.02 -0.01 0.05 14 1 0.08 0.14 0.17 0.00 -0.07 -0.08 -0.06 -0.12 0.02 15 8 0.02 0.11 0.05 0.01 0.13 0.04 -0.03 0.41 -0.04 16 8 0.07 -0.01 0.18 0.03 0.08 0.44 -0.64 0.19 -0.14 17 16 -0.02 -0.09 -0.19 0.02 -0.09 -0.10 0.22 -0.32 0.01 18 1 0.11 0.00 0.14 -0.16 -0.02 -0.15 0.07 0.04 0.04 19 1 -0.03 0.10 0.13 -0.04 -0.11 -0.22 0.18 -0.04 0.15 10 11 12 A A A Frequencies -- 329.2422 394.2764 416.0930 Red. masses -- 2.5697 2.4080 2.5379 Frc consts -- 0.1641 0.2205 0.2589 IR Inten -- 0.7115 4.9354 1.8311 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 -0.08 0.04 -0.06 0.09 0.01 0.12 2 6 -0.02 0.00 0.03 -0.03 0.00 0.08 -0.13 -0.02 -0.05 3 6 -0.06 0.03 0.01 0.07 -0.05 0.16 0.06 0.06 0.10 4 6 -0.06 0.03 0.02 -0.01 -0.08 0.07 0.17 0.03 0.11 5 6 -0.04 0.04 -0.01 -0.02 -0.07 -0.06 -0.04 -0.09 -0.04 6 6 -0.03 0.01 0.01 0.16 0.05 0.03 -0.04 -0.07 -0.03 7 1 0.34 0.04 -0.26 0.12 -0.10 -0.30 -0.36 -0.02 -0.32 8 1 0.06 0.03 0.06 -0.31 0.07 -0.22 0.27 0.06 0.23 9 1 -0.01 0.00 0.03 -0.15 0.02 0.05 -0.30 -0.06 -0.21 10 6 0.13 0.16 -0.14 0.03 0.02 -0.12 -0.04 0.06 -0.02 11 6 0.00 -0.25 0.06 -0.07 0.06 0.02 0.03 -0.01 -0.09 12 1 -0.03 0.04 -0.01 -0.01 -0.11 -0.12 -0.15 -0.12 -0.11 13 1 -0.05 0.00 0.01 0.42 0.14 0.13 -0.21 -0.10 -0.18 14 1 -0.14 -0.42 0.22 0.15 0.23 0.11 0.10 0.03 -0.03 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.02 -0.01 0.01 -0.02 0.01 -0.04 -0.03 0.02 -0.02 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.12 0.40 -0.19 -0.04 0.23 -0.22 0.19 0.13 0.17 19 1 0.22 -0.38 -0.06 -0.35 0.07 -0.12 -0.16 -0.08 -0.32 13 14 15 A A A Frequencies -- 435.2837 488.7030 553.6923 Red. masses -- 2.6795 4.1976 4.8539 Frc consts -- 0.2991 0.5907 0.8768 IR Inten -- 5.2376 2.6967 1.7965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.01 0.10 0.02 -0.13 -0.14 0.13 0.15 2 6 0.05 -0.02 0.01 0.09 0.02 -0.17 0.03 0.26 -0.10 3 6 0.08 0.15 0.02 0.22 -0.07 0.00 0.08 -0.04 -0.07 4 6 0.01 0.10 -0.11 -0.04 0.09 0.18 0.09 -0.08 -0.08 5 6 -0.12 -0.01 -0.06 -0.13 0.12 0.03 -0.11 -0.25 0.14 6 6 0.11 -0.08 0.10 -0.05 0.17 0.08 -0.09 0.09 0.17 7 1 -0.18 0.16 0.22 -0.32 -0.12 -0.06 0.24 -0.04 0.05 8 1 -0.27 -0.15 -0.12 0.05 -0.15 -0.14 -0.21 -0.07 0.11 9 1 0.06 -0.09 -0.11 -0.07 0.04 -0.20 -0.02 0.23 -0.15 10 6 -0.10 0.07 0.07 0.01 -0.18 -0.02 0.07 -0.06 -0.07 11 6 0.09 -0.07 -0.03 -0.11 -0.09 0.08 0.12 -0.04 -0.07 12 1 -0.23 0.05 0.01 -0.17 0.03 -0.08 -0.17 -0.25 0.10 13 1 0.33 -0.03 0.29 -0.07 0.11 0.19 0.03 0.20 0.01 14 1 0.13 -0.14 0.31 -0.16 -0.21 0.28 -0.04 -0.10 -0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 -0.01 0.00 -0.03 -0.01 0.00 -0.02 -0.02 0.02 -0.04 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 -0.22 -0.14 0.01 0.08 -0.37 0.08 -0.10 -0.08 -0.22 19 1 0.15 -0.22 -0.29 -0.09 -0.26 -0.21 0.30 0.06 0.21 16 17 18 A A A Frequencies -- 588.6380 604.3781 715.0842 Red. masses -- 1.1607 1.1799 3.0281 Frc consts -- 0.2370 0.2539 0.9123 IR Inten -- 4.3908 8.7468 1.8643 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.02 0.03 -0.03 -0.01 -0.07 2 6 -0.04 -0.03 -0.02 -0.02 0.03 -0.03 0.02 -0.03 0.01 3 6 0.05 0.01 0.06 -0.01 -0.01 -0.02 -0.20 -0.02 -0.17 4 6 0.01 0.01 0.03 -0.03 -0.03 -0.05 0.19 0.07 0.23 5 6 0.01 0.02 -0.02 0.05 0.01 0.06 -0.06 -0.05 -0.02 6 6 0.00 -0.01 -0.02 -0.04 0.00 0.00 0.04 0.04 0.04 7 1 0.44 0.08 0.38 0.16 0.01 0.12 0.33 0.09 0.33 8 1 0.01 0.01 -0.02 0.08 0.00 0.08 0.04 -0.01 -0.02 9 1 -0.26 -0.06 -0.18 -0.02 0.02 -0.03 0.40 0.04 0.31 10 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.01 0.01 0.02 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.04 12 1 -0.05 -0.02 -0.07 0.15 0.05 0.13 -0.23 -0.16 -0.20 13 1 -0.12 -0.05 -0.08 -0.08 0.00 -0.04 0.15 0.06 0.10 14 1 -0.10 -0.04 -0.13 0.39 0.19 0.52 0.04 0.03 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.52 -0.08 -0.42 -0.13 -0.04 -0.12 -0.10 -0.04 -0.07 19 1 0.06 0.04 0.11 -0.35 -0.15 -0.48 -0.23 -0.08 -0.31 19 20 21 A A A Frequencies -- 798.6489 821.1804 837.9943 Red. masses -- 1.2401 5.3952 3.3927 Frc consts -- 0.4660 2.1436 1.4037 IR Inten -- 83.0755 1.7617 0.7956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.18 0.02 0.26 -0.07 0.02 0.08 2 6 -0.05 -0.02 -0.05 0.04 0.22 -0.08 -0.10 -0.04 0.14 3 6 0.05 0.02 0.05 0.06 -0.02 -0.11 -0.01 -0.17 0.03 4 6 0.01 -0.01 0.01 -0.04 0.07 0.17 0.08 0.12 -0.07 5 6 -0.01 -0.01 -0.01 0.08 0.08 -0.16 -0.06 0.20 -0.05 6 6 -0.07 -0.01 -0.03 0.12 -0.29 -0.12 -0.03 0.00 0.01 7 1 0.01 0.02 0.02 -0.03 0.03 0.11 0.28 -0.36 -0.23 8 1 0.46 0.06 0.29 -0.14 0.10 0.24 -0.01 0.18 0.11 9 1 0.27 0.04 0.20 0.12 0.11 -0.20 -0.19 0.02 0.19 10 6 -0.01 0.01 0.00 0.07 -0.07 -0.06 0.05 -0.20 -0.01 11 6 0.01 0.00 0.00 -0.15 0.01 0.10 0.12 0.07 -0.11 12 1 0.33 0.12 0.22 0.17 0.18 0.02 -0.22 0.25 0.01 13 1 0.49 0.15 0.31 0.32 -0.15 -0.15 0.07 -0.01 0.20 14 1 -0.04 -0.02 -0.09 -0.28 -0.11 0.09 -0.01 -0.10 0.03 15 8 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.02 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.11 -0.01 -0.09 0.05 -0.32 -0.02 0.05 0.05 -0.08 19 1 0.04 0.02 0.05 -0.13 -0.05 0.01 0.38 -0.10 -0.27 22 23 24 A A A Frequencies -- 894.7942 919.3133 947.0607 Red. masses -- 1.4705 2.9553 1.5764 Frc consts -- 0.6937 1.4716 0.8330 IR Inten -- 0.9269 5.0137 5.4907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 0.05 0.02 0.00 0.01 0.02 -0.03 2 6 -0.10 0.00 -0.07 -0.01 0.00 -0.02 -0.02 -0.04 0.05 3 6 0.06 0.00 0.04 -0.01 -0.01 0.01 0.00 0.00 -0.02 4 6 -0.03 0.00 -0.03 0.01 0.01 0.01 -0.02 0.04 0.01 5 6 0.02 0.01 0.01 -0.06 -0.01 -0.04 0.02 -0.13 0.03 6 6 0.10 0.00 0.05 0.07 0.00 0.06 0.02 0.01 -0.01 7 1 -0.03 -0.02 -0.04 0.07 -0.06 -0.05 -0.09 0.10 0.11 8 1 0.21 0.05 0.16 -0.25 -0.05 -0.19 0.05 0.13 -0.01 9 1 0.56 0.10 0.42 0.14 0.05 0.15 -0.12 -0.01 0.03 10 6 0.01 -0.01 0.00 -0.01 -0.01 0.02 0.02 0.01 -0.03 11 6 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 0.14 -0.01 12 1 -0.28 -0.09 -0.17 0.47 0.25 0.40 0.19 -0.10 0.08 13 1 -0.40 -0.13 -0.27 -0.43 -0.14 -0.24 0.03 0.08 -0.19 14 1 -0.03 -0.02 0.06 -0.05 -0.04 -0.01 -0.40 -0.34 0.39 15 8 0.02 0.00 -0.01 -0.17 -0.06 0.07 0.01 0.00 -0.01 16 8 -0.01 -0.02 0.01 0.13 0.20 -0.08 -0.01 -0.01 0.01 17 16 0.00 0.01 0.00 0.01 -0.08 -0.01 0.00 0.01 0.00 18 1 -0.09 -0.03 -0.08 -0.01 0.10 -0.01 0.03 -0.19 0.02 19 1 0.05 -0.01 0.02 0.05 -0.02 -0.05 0.46 -0.20 -0.27 25 26 27 A A A Frequencies -- 954.5721 975.7718 992.3440 Red. masses -- 1.6018 1.6177 1.8415 Frc consts -- 0.8600 0.9075 1.0684 IR Inten -- 4.7650 3.5624 25.2688 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.14 -0.03 -0.09 -0.02 0.00 -0.03 2 6 0.06 0.06 -0.10 0.11 0.02 0.05 0.01 0.00 0.01 3 6 -0.03 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.03 0.01 0.02 5 6 0.01 -0.03 0.00 0.01 0.00 0.01 -0.12 -0.01 -0.07 6 6 0.00 -0.04 -0.01 0.06 0.01 0.03 0.08 0.02 0.06 7 1 0.34 -0.32 -0.32 0.11 -0.06 -0.03 0.03 0.00 0.02 8 1 -0.07 -0.18 -0.08 0.63 0.07 0.43 0.10 0.03 0.06 9 1 0.14 0.04 -0.08 -0.35 -0.08 -0.34 -0.08 0.00 -0.03 10 6 -0.09 -0.04 0.12 -0.03 -0.01 0.01 0.00 0.00 0.00 11 6 -0.02 0.05 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 12 1 0.03 -0.01 0.03 -0.14 -0.06 -0.10 0.59 0.31 0.50 13 1 0.06 -0.02 0.02 -0.16 -0.04 -0.12 -0.35 -0.11 -0.17 14 1 -0.16 -0.12 0.13 0.01 0.01 0.04 0.03 0.04 -0.19 15 8 0.03 0.01 -0.01 -0.04 -0.01 0.02 0.10 0.03 -0.04 16 8 -0.02 -0.03 0.01 0.03 0.04 -0.01 -0.07 -0.10 0.02 17 16 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 0.03 0.01 18 1 -0.08 0.67 -0.04 0.06 0.15 0.05 0.01 -0.01 0.01 19 1 0.15 -0.07 -0.10 -0.01 0.00 0.01 -0.11 0.02 -0.01 28 29 30 A A A Frequencies -- 1026.2283 1037.5412 1112.1389 Red. masses -- 1.3831 1.3635 1.7420 Frc consts -- 0.8582 0.8648 1.2695 IR Inten -- 40.5527 130.5914 14.2079 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.07 0.13 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.07 0.01 3 6 0.04 0.01 0.04 -0.01 0.00 -0.01 0.02 0.02 -0.03 4 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.04 0.00 -0.03 0.00 5 6 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.04 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.16 -0.01 7 1 0.49 0.10 0.42 -0.19 -0.03 -0.16 0.06 -0.05 -0.04 8 1 -0.02 0.00 -0.02 0.01 0.00 0.01 -0.06 -0.26 0.13 9 1 0.06 0.02 0.05 -0.03 -0.01 -0.02 0.33 -0.35 -0.32 10 6 -0.12 -0.02 -0.10 0.04 0.01 0.04 -0.01 -0.01 0.01 11 6 0.03 0.01 0.05 0.09 0.04 0.13 0.00 0.01 0.00 12 1 -0.03 -0.01 -0.01 -0.08 -0.02 -0.04 0.47 -0.25 -0.37 13 1 0.01 0.00 0.01 0.01 0.01 0.00 0.02 0.23 -0.19 14 1 -0.13 -0.06 -0.19 -0.36 -0.17 -0.51 -0.03 -0.01 0.00 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.50 0.07 0.41 -0.18 -0.03 -0.15 0.00 0.04 0.00 19 1 -0.13 -0.06 -0.18 -0.37 -0.17 -0.51 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1154.7291 1189.4274 1222.6483 Red. masses -- 1.4411 1.0734 16.8362 Frc consts -- 1.1321 0.8947 14.8285 IR Inten -- 13.8132 3.9374 235.6512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 2 6 0.03 0.06 -0.03 -0.01 0.01 0.01 0.01 -0.02 0.01 3 6 -0.05 -0.04 0.07 0.03 0.03 -0.04 -0.01 0.00 0.01 4 6 0.03 -0.10 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 5 6 0.00 0.06 -0.05 -0.02 -0.01 0.02 0.07 0.04 0.02 6 6 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.03 -0.02 0.02 7 1 -0.13 0.14 0.12 0.05 -0.04 -0.04 -0.02 0.00 -0.02 8 1 0.05 -0.46 0.07 -0.05 0.68 -0.10 -0.02 0.15 -0.02 9 1 -0.15 0.20 0.15 0.16 -0.13 -0.18 0.14 -0.17 -0.23 10 6 0.02 0.05 -0.03 -0.01 -0.01 0.01 0.01 0.00 0.00 11 6 0.01 0.05 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.00 12 1 0.23 -0.15 -0.27 0.18 -0.16 -0.15 -0.19 -0.01 -0.11 13 1 -0.24 -0.30 0.48 -0.21 -0.29 0.47 0.06 0.06 -0.08 14 1 -0.07 -0.06 0.05 -0.02 -0.02 0.02 -0.03 -0.03 0.06 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.56 0.13 -0.22 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.36 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 -0.25 0.15 18 1 0.00 -0.08 0.01 0.00 0.05 -0.01 -0.01 -0.03 0.00 19 1 0.19 -0.07 -0.12 0.01 -0.01 -0.01 0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 1255.7290 1309.5368 1331.6346 Red. masses -- 1.3801 1.3005 1.2040 Frc consts -- 1.2822 1.3140 1.2579 IR Inten -- 0.4690 14.3794 23.3646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.04 0.01 0.02 0.03 -0.04 2 6 -0.01 -0.02 0.02 0.05 -0.01 -0.06 0.00 0.03 0.00 3 6 0.06 0.04 -0.07 -0.01 -0.04 0.02 -0.05 0.00 0.06 4 6 -0.04 0.12 -0.02 -0.01 -0.05 0.02 -0.04 0.05 0.01 5 6 0.00 -0.03 0.02 -0.05 0.08 0.03 -0.01 -0.01 0.02 6 6 0.00 -0.03 0.01 -0.01 -0.04 0.04 0.00 -0.05 0.01 7 1 0.08 -0.09 -0.08 -0.25 0.20 0.25 0.26 -0.20 -0.28 8 1 0.00 -0.07 0.02 -0.03 0.40 -0.06 0.02 -0.04 -0.02 9 1 -0.40 0.33 0.46 -0.09 0.10 0.09 0.13 -0.09 -0.16 10 6 -0.01 -0.03 0.02 0.01 0.00 -0.01 -0.01 0.03 0.00 11 6 0.00 -0.04 0.01 -0.01 0.01 0.00 -0.02 -0.01 0.02 12 1 0.41 -0.35 -0.36 0.12 -0.09 -0.14 0.11 -0.11 -0.10 13 1 0.01 -0.02 0.00 0.15 0.20 -0.36 0.03 0.00 -0.05 14 1 0.07 0.07 -0.07 0.17 0.20 -0.19 0.26 0.32 -0.29 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.08 -0.01 -0.01 0.34 -0.06 0.00 -0.51 0.11 19 1 -0.13 0.05 0.07 0.32 -0.18 -0.17 0.33 -0.20 -0.17 37 38 39 A A A Frequencies -- 1346.7976 1376.1523 1412.5648 Red. masses -- 1.4113 1.9777 4.8286 Frc consts -- 1.5083 2.2067 5.6766 IR Inten -- 3.7306 24.0147 28.8713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.03 0.07 -0.07 0.05 0.21 -0.14 2 6 -0.04 0.00 0.05 -0.01 0.05 0.01 -0.15 0.02 0.20 3 6 0.04 -0.01 -0.04 -0.08 -0.09 0.11 0.15 0.13 -0.20 4 6 -0.04 0.06 0.02 -0.02 0.16 -0.04 0.05 -0.21 0.03 5 6 0.05 -0.08 -0.02 -0.02 -0.01 0.04 -0.09 0.15 0.06 6 6 0.02 0.04 -0.05 0.00 -0.09 0.03 -0.01 -0.21 0.09 7 1 -0.23 0.15 0.24 -0.27 0.17 0.27 0.05 -0.05 -0.04 8 1 0.01 -0.27 0.05 0.04 -0.11 -0.03 0.08 -0.54 -0.01 9 1 0.07 -0.09 -0.07 0.32 -0.25 -0.37 0.16 -0.21 -0.20 10 6 0.01 -0.05 -0.01 0.04 -0.05 -0.04 -0.01 -0.03 0.02 11 6 -0.04 -0.02 0.04 0.06 -0.02 -0.03 -0.02 0.02 0.01 12 1 -0.13 0.09 0.15 0.27 -0.25 -0.24 0.11 -0.11 -0.17 13 1 -0.12 -0.16 0.28 0.04 -0.02 -0.06 0.15 0.07 -0.30 14 1 0.24 0.32 -0.27 -0.06 -0.13 0.09 -0.05 -0.05 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.41 -0.09 0.02 0.20 -0.07 0.01 0.20 -0.05 19 1 0.31 -0.21 -0.15 -0.29 0.20 0.14 0.09 -0.07 -0.05 40 41 42 A A A Frequencies -- 1615.9667 1704.1649 1756.3797 Red. masses -- 9.8684 9.3711 9.8998 Frc consts -- 15.1832 16.0348 17.9935 IR Inten -- 106.4064 23.6674 8.6684 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.30 -0.01 -0.18 0.49 0.15 0.01 -0.03 0.00 2 6 -0.12 0.25 0.09 0.23 -0.44 -0.21 0.04 -0.02 -0.05 3 6 0.02 -0.05 -0.01 -0.01 -0.05 0.01 -0.24 0.60 0.17 4 6 0.02 -0.04 0.00 -0.05 -0.03 0.04 -0.16 -0.10 0.14 5 6 -0.34 0.06 0.42 -0.15 0.05 0.22 -0.02 -0.01 0.03 6 6 0.26 0.08 -0.49 0.15 -0.05 -0.24 0.03 0.01 -0.05 7 1 0.00 0.03 0.01 0.02 0.02 -0.03 -0.06 -0.23 0.12 8 1 0.10 -0.27 -0.04 -0.11 -0.17 0.19 0.01 0.00 -0.03 9 1 0.02 0.09 -0.05 -0.08 -0.14 0.14 -0.08 0.09 0.08 10 6 0.00 0.03 0.00 -0.04 0.07 0.03 0.20 -0.46 -0.14 11 6 0.04 0.00 -0.03 0.07 0.01 -0.05 0.13 0.03 -0.10 12 1 0.03 -0.17 0.14 0.02 -0.12 0.03 -0.04 -0.01 0.05 13 1 0.14 -0.13 -0.10 -0.06 -0.22 0.19 0.00 -0.02 -0.01 14 1 0.01 -0.05 0.03 0.04 -0.05 0.00 0.05 -0.07 -0.02 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 -0.04 -0.01 0.06 0.18 -0.01 -0.21 19 1 0.00 0.01 0.00 0.00 0.04 -0.02 0.06 0.06 -0.05 43 44 45 A A A Frequencies -- 1765.8258 2725.9924 2730.7781 Red. masses -- 9.8351 1.0945 1.0951 Frc consts -- 18.0687 4.7920 4.8115 IR Inten -- 3.1970 37.4226 40.7527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.07 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.12 0.14 0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.52 0.04 -0.40 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.06 0.04 0.07 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.05 0.08 -0.02 -0.09 0.04 0.12 0.60 -0.28 8 1 -0.01 -0.02 0.02 -0.01 0.00 0.01 0.03 0.00 -0.04 9 1 -0.03 -0.02 0.05 0.01 0.02 -0.01 -0.02 -0.10 0.05 10 6 0.07 -0.14 -0.05 0.01 0.01 -0.01 -0.05 -0.04 0.06 11 6 -0.42 -0.05 0.31 -0.02 0.08 -0.01 0.00 0.01 0.00 12 1 0.09 -0.07 -0.05 0.02 0.12 -0.09 0.00 0.01 -0.01 13 1 0.00 0.00 0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 14 1 -0.16 0.22 0.05 0.48 -0.49 -0.17 0.08 -0.08 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 -0.01 -0.07 -0.08 0.02 0.09 0.46 -0.13 -0.52 19 1 -0.05 -0.25 0.12 -0.20 -0.55 0.32 -0.03 -0.10 0.06 46 47 48 A A A Frequencies -- 2740.5846 2745.1782 2757.3659 Red. masses -- 1.0723 1.0697 1.0738 Frc consts -- 4.7453 4.7496 4.8100 IR Inten -- 98.6061 41.1251 107.6395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.04 -0.01 -0.05 -0.02 0.00 0.03 2 6 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.06 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 0.05 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 7 1 0.01 0.02 -0.01 0.01 0.06 -0.03 0.00 0.00 0.00 8 1 -0.05 0.01 0.08 -0.48 0.06 0.70 0.25 -0.03 -0.37 9 1 0.03 0.12 -0.06 0.11 0.40 -0.22 0.19 0.72 -0.40 10 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 0.76 -0.56 -0.02 -0.14 0.10 0.00 -0.02 0.01 13 1 0.09 -0.17 -0.06 0.05 -0.09 -0.04 -0.11 0.22 0.08 14 1 -0.08 0.09 0.03 0.01 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.04 -0.01 -0.05 0.07 -0.02 -0.08 19 1 0.02 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2770.5189 2782.0248 2790.9784 Red. masses -- 1.0754 1.0545 1.0541 Frc consts -- 4.8633 4.8087 4.8378 IR Inten -- 199.5016 219.2674 142.1092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.00 0.01 -0.01 -0.08 -0.32 0.17 0.14 0.53 -0.28 8 1 -0.13 0.02 0.20 0.00 0.00 0.00 0.03 0.00 -0.04 9 1 -0.03 -0.13 0.07 0.00 0.00 0.00 0.01 0.06 -0.03 10 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.02 -0.05 -0.01 11 6 0.01 0.00 -0.01 0.04 0.01 -0.03 0.03 0.00 -0.02 12 1 0.02 0.15 -0.11 0.00 -0.03 0.02 0.00 -0.03 0.03 13 1 -0.40 0.78 0.30 0.04 -0.09 -0.03 0.03 -0.06 -0.02 14 1 -0.07 0.08 0.02 -0.37 0.43 0.12 -0.22 0.26 0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.03 0.22 -0.04 -0.26 -0.38 0.07 0.44 19 1 -0.02 -0.09 0.05 -0.15 -0.53 0.28 -0.09 -0.31 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1271.267172021.303982106.29318 X 0.99785 -0.03184 -0.05723 Y 0.02923 0.99852 -0.04592 Z 0.05861 0.04415 0.99730 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06813 0.04285 0.04112 Rotational constants (GHZ): 1.41964 0.89286 0.85683 1 imaginary frequencies ignored. Zero-point vibrational energy 344050.3 (Joules/Mol) 82.22999 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.66 74.78 119.54 157.76 253.41 (Kelvin) 291.61 360.15 396.21 473.71 567.28 598.66 626.28 703.13 796.64 846.92 869.56 1028.85 1149.08 1181.49 1205.69 1287.41 1322.69 1362.61 1373.41 1403.92 1427.76 1476.51 1492.79 1600.12 1661.40 1711.32 1759.12 1806.71 1884.13 1915.92 1937.74 1979.97 2032.36 2325.01 2451.91 2527.04 2540.63 3922.09 3928.98 3943.08 3949.69 3967.23 3986.15 4002.71 4015.59 Zero-point correction= 0.131042 (Hartree/Particle) Thermal correction to Energy= 0.141953 Thermal correction to Enthalpy= 0.142897 Thermal correction to Gibbs Free Energy= 0.093369 Sum of electronic and zero-point Energies= 0.137752 Sum of electronic and thermal Energies= 0.148663 Sum of electronic and thermal Enthalpies= 0.149607 Sum of electronic and thermal Free Energies= 0.100079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.077 39.259 104.241 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.071 Vibrational 87.299 33.297 32.905 Vibration 1 0.595 1.980 5.091 Vibration 2 0.596 1.977 4.741 Vibration 3 0.600 1.961 3.817 Vibration 4 0.606 1.941 3.275 Vibration 5 0.628 1.872 2.369 Vibration 6 0.639 1.836 2.109 Vibration 7 0.663 1.762 1.728 Vibration 8 0.677 1.719 1.562 Vibration 9 0.712 1.617 1.264 Vibration 10 0.761 1.482 0.984 Vibration 11 0.779 1.435 0.905 Vibration 12 0.796 1.393 0.842 Vibration 13 0.845 1.275 0.687 Vibration 14 0.909 1.132 0.537 Vibration 15 0.946 1.056 0.470 Vibration 16 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.113096D-42 -42.946551 -98.888088 Total V=0 0.213000D+18 17.328379 39.900067 Vib (Bot) 0.158633D-56 -56.799605 -130.785924 Vib (Bot) 1 0.474974D+01 0.676670 1.558090 Vib (Bot) 2 0.397679D+01 0.599533 1.380476 Vib (Bot) 3 0.247744D+01 0.394003 0.907227 Vib (Bot) 4 0.186805D+01 0.271388 0.624894 Vib (Bot) 5 0.114185D+01 0.057608 0.132647 Vib (Bot) 6 0.982787D+00 -0.007541 -0.017363 Vib (Bot) 7 0.779585D+00 -0.108137 -0.248994 Vib (Bot) 8 0.699869D+00 -0.154983 -0.356862 Vib (Bot) 9 0.567768D+00 -0.245829 -0.566042 Vib (Bot) 10 0.453945D+00 -0.342997 -0.789779 Vib (Bot) 11 0.423252D+00 -0.373401 -0.859787 Vib (Bot) 12 0.398632D+00 -0.399427 -0.919715 Vib (Bot) 13 0.339661D+00 -0.468954 -1.079806 Vib (Bot) 14 0.282424D+00 -0.549099 -1.264347 Vib (Bot) 15 0.256630D+00 -0.590693 -1.360122 Vib (Bot) 16 0.245950D+00 -0.609153 -1.402626 Vib (V=0) 0.298762D+04 3.475325 8.002231 Vib (V=0) 1 0.527599D+01 0.722304 1.663166 Vib (V=0) 2 0.450810D+01 0.653994 1.505876 Vib (V=0) 3 0.302739D+01 0.481069 1.107702 Vib (V=0) 4 0.243381D+01 0.386286 0.889456 Vib (V=0) 5 0.174652D+01 0.242174 0.557626 Vib (V=0) 6 0.160267D+01 0.204843 0.471668 Vib (V=0) 7 0.142615D+01 0.154165 0.354978 Vib (V=0) 8 0.136013D+01 0.133579 0.307577 Vib (V=0) 9 0.125655D+01 0.099178 0.228366 Vib (V=0) 10 0.117533D+01 0.070159 0.161546 Vib (V=0) 11 0.115509D+01 0.062616 0.144178 Vib (V=0) 12 0.113946D+01 0.056699 0.130554 Vib (V=0) 13 0.110446D+01 0.043149 0.099355 Vib (V=0) 14 0.107425D+01 0.031105 0.071623 Vib (V=0) 15 0.106201D+01 0.026130 0.060166 Vib (V=0) 16 0.105722D+01 0.024164 0.055641 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.832799D+06 5.920540 13.632547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008735 0.000023224 0.000004258 2 6 0.000031962 -0.000107873 -0.000210243 3 6 0.000026085 0.000006318 0.000009124 4 6 -0.000030956 -0.000015766 -0.000038462 5 6 0.007349184 0.003372060 -0.020925411 6 6 -0.000005852 -0.000014868 0.000002428 7 1 0.000000859 0.000002540 0.000002965 8 1 0.000000355 -0.000003892 -0.000005690 9 1 0.000002666 0.000003786 0.000002504 10 6 -0.000006307 -0.000005834 0.000004630 11 6 0.000000910 0.000024991 0.000023075 12 1 0.000000642 0.000002463 -0.000004652 13 1 -0.000003197 0.000003522 0.000007403 14 1 0.000002770 -0.000012529 -0.000005499 15 8 0.000007264 -0.000000485 -0.000003123 16 8 -0.007327926 -0.003366236 0.020931161 17 16 -0.000066448 0.000091133 0.000212672 18 1 0.000003233 0.000003912 -0.000006508 19 1 0.000006022 -0.000006468 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.020931161 RMS 0.004202169 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 0.016425909 RMS 0.001959750 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 --- 0.00175 0.00404 0.00851 0.00955 0.01040 Eigenvalues --- 0.01194 0.01718 0.01836 0.01904 0.02093 Eigenvalues --- 0.02206 0.02363 0.02781 0.02835 0.03084 Eigenvalues --- 0.04287 0.04386 0.07375 0.07759 0.08546 Eigenvalues --- 0.08619 0.10281 0.10446 0.10680 0.10883 Eigenvalues --- 0.11050 0.11160 0.13142 0.13999 0.14980 Eigenvalues --- 0.16896 0.25568 0.26384 0.26885 0.26964 Eigenvalues --- 0.27302 0.27966 0.27993 0.28121 0.32017 Eigenvalues --- 0.36968 0.38490 0.42323 0.48631 0.53919 Eigenvalues --- 0.60450 0.66734 0.75165 0.766111000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 56.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030681 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 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 2.56379 0.00011 0.00000 0.00003 0.00003 2.56383 R2 2.72476 -0.00014 0.00000 -0.00005 -0.00005 2.72471 R3 2.06168 0.00000 0.00000 0.00001 0.00001 2.06168 R4 2.77977 -0.00011 0.00000 -0.00004 -0.00004 2.77973 R5 2.05816 0.00000 0.00000 -0.00002 -0.00002 2.05814 R6 5.46159 0.00102 0.00000 0.00000 0.00000 5.46159 R7 2.81257 -0.00026 0.00000 -0.00003 -0.00003 2.81253 R8 2.53799 0.00000 0.00000 0.00002 0.00002 2.53801 R9 2.81098 -0.00107 0.00000 0.00005 0.00005 2.81103 R10 2.53321 -0.00001 0.00000 -0.00001 -0.00001 2.53320 R11 4.71530 0.00481 0.00000 0.00048 0.00048 4.71578 R12 2.58345 -0.00026 0.00000 0.00000 0.00000 2.58346 R13 2.06471 0.00000 0.00000 0.00000 0.00000 2.06472 R14 3.67792 0.01643 0.00000 0.00000 0.00000 3.67792 R15 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R16 2.03931 0.00000 0.00000 -0.00002 -0.00002 2.03930 R17 2.03890 0.00000 0.00000 0.00001 0.00001 2.03891 R18 2.04163 0.00000 0.00000 0.00003 0.00003 2.04166 R19 2.04174 -0.00001 0.00000 -0.00003 -0.00003 2.04170 R20 2.67054 0.00000 0.00000 0.00003 0.00003 2.67057 R21 2.71193 0.00001 0.00000 0.00004 0.00004 2.71197 A1 2.11082 0.00003 0.00000 -0.00001 -0.00001 2.11082 A2 2.11618 -0.00004 0.00000 -0.00004 -0.00004 2.11613 A3 2.05389 0.00001 0.00000 0.00005 0.00005 2.05394 A4 2.13418 0.00014 0.00000 -0.00004 -0.00004 2.13414 A5 2.11358 -0.00012 0.00000 -0.00002 -0.00002 2.11357 A6 2.03161 -0.00004 0.00000 0.00005 0.00005 2.03166 A7 2.02594 -0.00027 0.00000 0.00006 0.00006 2.02600 A8 2.11574 0.00013 0.00000 0.00001 0.00001 2.11575 A9 2.14148 0.00013 0.00000 -0.00007 -0.00007 2.14142 A10 2.02509 0.00035 0.00000 -0.00007 -0.00007 2.02503 A11 2.15390 0.00095 0.00000 0.00012 0.00012 2.15403 A12 1.65275 -0.00172 0.00000 -0.00012 -0.00012 1.65263 A13 2.10360 -0.00134 0.00000 -0.00005 -0.00005 2.10355 A14 2.12484 -0.00115 0.00000 0.00000 0.00000 2.12484 A15 2.09897 0.00071 0.00000 0.00000 0.00000 2.09897 A16 2.03701 -0.00010 0.00000 -0.00002 -0.00002 2.03699 A17 2.12144 -0.00031 0.00000 0.00000 0.00000 2.12145 A18 1.71369 0.00072 0.00000 -0.00023 -0.00023 1.71346 A19 1.59729 0.00146 0.00000 0.00007 0.00007 1.59736 A20 2.08134 -0.00038 0.00000 0.00002 0.00002 2.08136 A21 2.07073 0.00011 0.00000 0.00004 0.00004 2.07077 A22 2.12472 0.00023 0.00000 -0.00007 -0.00007 2.12465 A23 2.15238 0.00000 0.00000 0.00001 0.00001 2.15239 A24 2.15913 -0.00001 0.00000 -0.00006 -0.00006 2.15907 A25 1.97163 0.00000 0.00000 0.00005 0.00005 1.97168 A26 2.15741 -0.00001 0.00000 -0.00013 -0.00013 2.15728 A27 2.15278 0.00000 0.00000 0.00000 0.00000 2.15278 A28 1.97297 0.00001 0.00000 0.00013 0.00013 1.97310 A29 1.80409 -0.00039 0.00000 0.00011 0.00011 1.80420 A30 2.14869 -0.00113 0.00000 0.00005 0.00005 2.14874 A31 2.33874 -0.00001 0.00000 -0.00022 -0.00022 2.33851 D1 0.19045 -0.00006 0.00000 0.00015 0.00015 0.19059 D2 -3.04830 -0.00034 0.00000 0.00011 0.00011 -3.04819 D3 -3.02566 -0.00013 0.00000 0.00020 0.00020 -3.02546 D4 0.01878 -0.00041 0.00000 0.00017 0.00017 0.01895 D5 0.02131 -0.00019 0.00000 -0.00022 -0.00022 0.02109 D6 3.04374 -0.00052 0.00000 -0.00035 -0.00035 3.04339 D7 -3.04836 -0.00012 0.00000 -0.00027 -0.00027 -3.04863 D8 -0.02592 -0.00045 0.00000 -0.00039 -0.00039 -0.02632 D9 -0.06057 -0.00068 0.00000 0.00004 0.00004 -0.06053 D10 3.07501 -0.00068 0.00000 0.00005 0.00005 3.07506 D11 -3.10930 -0.00040 0.00000 0.00008 0.00008 -3.10922 D12 0.02628 -0.00040 0.00000 0.00008 0.00008 0.02636 D13 -0.25205 0.00149 0.00000 -0.00014 -0.00014 -0.25219 D14 2.85290 0.00004 0.00000 0.00009 0.00009 2.85299 D15 -1.10272 -0.00257 0.00000 0.00006 0.00006 -1.10266 D16 2.89566 0.00148 0.00000 -0.00015 -0.00015 2.89551 D17 -0.28259 0.00004 0.00000 0.00009 0.00009 -0.28250 D18 2.04498 -0.00257 0.00000 0.00006 0.00006 2.04504 D19 -0.00973 0.00000 0.00000 0.00021 0.00021 -0.00952 D20 -3.14087 0.00000 0.00000 0.00029 0.00029 -3.14059 D21 3.12544 0.00000 0.00000 0.00021 0.00021 3.12566 D22 -0.00570 0.00001 0.00000 0.00029 0.00029 -0.00541 D23 0.46817 -0.00157 0.00000 0.00007 0.00007 0.46824 D24 -2.91160 -0.00025 0.00000 0.00002 0.00002 -2.91157 D25 -2.63791 -0.00022 0.00000 -0.00016 -0.00016 -2.63807 D26 0.26551 0.00110 0.00000 -0.00020 -0.00020 0.26531 D27 -0.01131 -0.00054 0.00000 -0.00034 -0.00034 -0.01165 D28 3.13854 -0.00054 0.00000 -0.00008 -0.00008 3.13846 D29 3.09205 -0.00201 0.00000 -0.00009 -0.00009 3.09195 D30 -0.04129 -0.00201 0.00000 0.00016 0.00016 -0.04112 D31 -2.13295 0.00255 0.00000 -0.00028 -0.00028 -2.13324 D32 1.01690 0.00255 0.00000 -0.00003 -0.00003 1.01687 D33 -0.14915 0.00111 0.00000 0.00007 0.00007 -0.14907 D34 2.19771 -0.00005 0.00000 0.00013 0.00013 2.19785 D35 -0.35581 0.00100 0.00000 0.00010 0.00010 -0.35571 D36 2.90877 0.00135 0.00000 0.00022 0.00022 2.90899 D37 3.03568 -0.00042 0.00000 0.00015 0.00015 3.03583 D38 0.01707 -0.00007 0.00000 0.00027 0.00027 0.01734 D39 1.34486 -0.00255 0.00000 0.00021 0.00021 1.34506 D40 -1.67375 -0.00220 0.00000 0.00033 0.00033 -1.67343 D41 -0.97024 -0.00022 0.00000 0.00002 0.00002 -0.97021 D42 -3.10273 -0.00026 0.00000 0.00003 0.00003 -3.10269 D43 2.43020 -0.00047 0.00000 -0.00104 -0.00104 2.42916 D44 1.83970 0.00046 0.00000 -0.00101 -0.00101 1.83869 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001980 0.001800 NO RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-2.727112D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,3.0660268959,-1.0639981494,-0.1775478191|C,1 .8504305143,-1.6440810481,-0.3402333769|C,0.6467449219,-0.8661134616,- 0.6714828027|C,0.8205092804,0.6104409505,-0.7405233541|C,2.0761067544, 1.1482005628,-0.1514813571|C,3.198031146,0.3692762047,-0.0920194864|H, -0.6647441152,-2.539945062,-0.869096436|H,3.9658226629,-1.6650115567,- 0.0382162311|H,1.7364927463,-2.7270258257,-0.3189114382|C,-0.530649658 9,-1.4696646044,-0.902238567|C,-0.0613266726,1.4307040681,-1.329186433 |H,2.1209686052,2.2283036785,0.0070720691|H,4.1733776084,0.7894093951, 0.1299694501|H,-0.9660048919,1.0895156468,-1.8112448549|O,1.8673890058 ,-1.2761541312,3.1288476504|O,1.4392421949,0.8559583941,1.6642748432|S ,1.1879071861,-0.4488096054,2.2064031531|H,-1.4373112037,-0.9392158762 ,-1.1486158108|H,0.0645174896,2.5027553403,-1.3763130186||Version=EM64 W-G09RevD.01|State=1-A|HF=0.0067102|RMSD=8.893e-010|RMSF=4.202e-003|Ze roPoint=0.1310418|Thermal=0.1419528|Dipole=-0.5043171,0.2338875,-0.239 5262|DipoleDeriv=-0.0020021,0.3045844,-0.0179173,0.1785975,0.5620448,0 .1053146,-0.0771961,-0.0201988,-0.0423227,-0.4587038,-0.3759847,-0.001 3825,0.0475695,-0.4074308,-0.0551707,0.0721729,0.0641423,-0.4360042,0. 3020325,0.105122,0.1217483,-0.3101614,0.035207,-0.2065768,-0.0069015,- 0.0574524,0.1838122,0.0606876,0.0552126,-0.0902508,0.2058723,-0.045421 4,0.0544067,0.0500285,0.0039711,0.0001386,0.2748599,-0.4135178,0.02863 33,0.0056804,-0.0212207,-0.0150699,-0.1468444,0.1755307,0.5575411,-0.5 720206,0.2402156,0.1609139,-0.0197907,-0.7923383,-0.1293944,-0.0078502 ,0.0874921,-0.5148113,0.1479447,0.030439,-0.0027012,0.1351708,0.326833 8,0.040938,-0.0186819,-0.0076536,0.1832944,0.255272,-0.0525053,0.00030 78,-0.1355732,0.1058041,-0.0040575,0.0127312,-0.0149376,0.1215032,0.07 89551,0.0076668,-0.020436,0.0097586,0.3017446,0.0565748,-0.0191413,-0. 0088567,0.1509778,-0.6100256,-0.1803525,-0.0667479,-0.0341875,-0.46031 86,-0.0020252,0.0031323,-0.0087875,-0.4919015,-0.4121656,0.1123621,-0. 0117841,-0.0022213,-0.4233848,0.0079954,-0.0325497,0.0873416,-0.443547 1,0.0614193,0.0238788,-0.0174678,0.0226929,0.2884931,0.0286753,0.00259 17,0.0387894,0.1210037,0.3200504,0.0483549,-0.0297674,0.1220509,0.1185 469,-0.0049138,0.0257516,-0.0047789,0.1701362,0.2284403,-0.1115085,0.0 491081,0.0184267,0.0439787,0.0349261,0.0436666,-0.0582679,0.223177,-0. 4562876,0.1918018,-0.4847859,-0.1285067,-0.7021635,0.4048293,0.0537605 ,0.2730318,-0.9112858,-0.3270788,0.1753015,-0.0635278,-0.0416379,-0.75 89796,0.2155862,0.0607685,-0.1189909,-0.7867572,0.6956885,-0.2590433,0 .4533182,0.0738062,1.4428496,-0.4541086,-0.0197126,-0.4477213,1.555816 7,0.2804106,0.0773497,0.0259707,-0.0845343,0.0365549,-0.0134622,0.0261 61,0.0316091,0.1926903,0.132487,0.0206177,-0.0332085,-0.0630288,0.3491 821,-0.0644777,-0.0219299,-0.0142385,0.1665574|Polar=109.8421536,3.563 769,121.1285947,17.7557283,-18.1675365,72.9921418|HyperPolar=7.935899, 77.7969897,-77.9239658,-117.5385755,-2.5191498,9.7317407,-20.1865363,- 196.1954003,-69.5509018,614.7593147|PG=C01 [X(C8H8O2S1)]|NImag=1||0.72 598297,0.09830389,0.60820708,0.08464668,0.02711462,0.15333061,-0.41982 219,-0.13465658,-0.04785392,0.74674179,-0.18576211,-0.14990268,-0.0229 2411,0.11454782,0.56400787,-0.05618207,-0.02811310,-0.06389410,0.12044 012,-0.00798513,0.14533191,-0.06405683,-0.00884389,-0.01294105,-0.1697 8101,0.09489493,-0.03217550,0.80457053,0.00440614,0.01622181,-0.000696 26,0.08951474,-0.12441038,0.02443422,0.13512580,0.62495371,-0.01176038 ,0.00024702,0.00272623,-0.03579567,0.02600661,-0.07316274,0.14861864,- 0.00260989,0.18369965,-0.00517887,0.00069553,-0.00070609,0.00049363,0. 02333197,-0.00244369,-0.06326526,-0.03001086,0.00615242,0.62507240,0.0 0367439,0.00185629,0.00190866,0.01267913,-0.03386980,0.00744267,-0.009 17322,-0.23005685,0.00847792,-0.12447639,0.68128226,-0.00046614,0.0010 3165,-0.00324192,-0.00254297,0.00768527,0.00642666,0.00355499,0.002901 63,-0.06540874,0.25984506,-0.12667779,0.30924211,0.01719878,0.05923851 ,0.00609081,-0.02228300,-0.00314384,0.00345807,-0.00018903,-0.02289244 ,-0.00608019,-0.18147929,-0.06720595,-0.06020597,0.63905689,0.02250846 ,-0.05863927,-0.00108640,0.00619215,-0.00686264,-0.00097996,-0.0290429 6,-0.02305517,-0.01050949,-0.06527729,-0.08763375,-0.03087596,-0.14084 663,0.58615922,-0.00640947,-0.02078034,0.00397834,0.01046313,0.0006071 6,-0.00827885,-0.00570124,-0.00368064,0.00488612,-0.04848848,-0.030380 97,-0.07921319,0.13816266,0.03148080,0.15292391,-0.07317616,-0.0546253 6,-0.00592001,0.00354148,-0.03384540,-0.00494251,-0.00829140,0.0017371 6,-0.00052332,-0.04930125,0.01169446,-0.01118203,-0.33977761,0.2095021 0,-0.04274214,0.67675062,0.01364098,-0.27011508,-0.00724735,-0.0679724 2,-0.04134780,0.00021412,0.01207620,-0.00569555,0.00035472,0.00804198, 0.00551945,0.00108366,0.15580010,-0.19816742,0.03884401,-0.09765754,0. 62436681,-0.00255765,-0.01634476,-0.06542737,-0.00257260,-0.00672074,0 .00740026,-0.00090517,-0.00065285,-0.00365108,-0.01507089,0.00359344,0 .00176682,-0.01790290,0.00916953,-0.05489916,0.06109880,0.02891464,0.1 5247103,-0.00013030,-0.00053976,0.00007447,-0.00100284,-0.00053016,0.0 0061007,-0.01063208,-0.03232006,-0.00188505,-0.00172573,-0.00086897,-0 .00222284,0.00021227,-0.00056308,-0.00008385,-0.00022486,0.00045959,0. 00002065,0.05068964,-0.00008341,-0.00093832,0.00015648,0.00025728,-0.0 0022045,-0.00038775,-0.01793634,-0.02382865,-0.00187359,-0.00130047,-0 .00082150,0.00016018,0.00037369,-0.00026625,-0.00040953,-0.00020982,0. 00063820,0.00004222,0.03623828,0.26668000,0.00032729,0.00050002,-0.000 00494,0.00000652,-0.00020617,-0.00372847,-0.00262169,-0.00604986,0.006 16623,-0.00196802,0.00084021,0.00793889,-0.00008133,0.00028649,-0.0002 9441,0.00023320,-0.00044727,-0.00023886,0.00466011,-0.00649719,0.02278 447,-0.15965846,0.08338044,-0.01764411,-0.04107079,0.00843162,-0.00770 591,-0.00213950,-0.00081777,-0.00124306,0.00012958,-0.00020010,0.00001 577,-0.00005687,-0.00054954,-0.00048051,0.00037361,0.00868800,-0.00053 313,-0.00002290,-0.00012978,-0.00003816,0.20257008,0.08392512,-0.08995 469,0.01364750,-0.00598242,0.00734593,-0.00087092,-0.00094604,-0.00101 798,-0.00016175,-0.00013798,0.00008899,0.00004637,-0.00049971,-0.00301 730,-0.00076542,0.02243315,-0.03209189,0.00275364,0.00005069,0.0001737 2,0.00000795,-0.09826374,0.11860613,-0.01688840,0.01475582,-0.04565465 ,-0.00805609,0.00052032,0.00491227,-0.00128380,0.00062102,0.00780084,0 .00015038,-0.00019143,-0.00010113,-0.00091467,-0.00007743,0.00255341,- 0.00060153,-0.00100055,0.00669132,-0.00008285,0.00003379,0.00032674,0. 02675766,-0.01434702,0.02780217,-0.01099459,-0.03112782,-0.00174105,-0 .03599407,-0.01841199,0.00174849,-0.00324408,0.02493005,-0.00316547,-0 .00194953,0.00122488,-0.00075584,-0.00022922,0.00012018,-0.00002722,-0 .00222663,-0.00108389,-0.00167296,-0.00094767,0.00007686,-0.00031523,- 0.00054047,-0.00078447,0.00041108,0.05737582,-0.01870209,-0.02630043,- 0.00146252,-0.01835518,-0.21718508,0.00305766,0.01278739,-0.02654757,0 .00472047,0.00141020,-0.00008470,0.00058215,0.00095520,0.00007632,-0.0 0072055,-0.00190980,0.00146874,0.00026151,0.00019249,0.00045530,0.0000 5864,-0.00058285,0.00068535,-0.00017713,0.02391613,0.26952387,-0.00267 057,-0.00360893,0.00532276,0.00236966,0.00344296,-0.03926609,-0.003275 28,0.00755785,0.00537631,-0.00144465,-0.00030565,0.00079921,0.00012547 ,-0.00021604,0.00071757,-0.00090577,-0.00048877,0.00708859,-0.00031319 ,0.00004875,0.00037672,0.00030640,-0.00014998,-0.00230106,0.00572001,- 0.00624880,0.02393206,0.00372524,0.00923684,0.00003965,-0.06527161,0.0 0182361,-0.01605406,-0.44559885,-0.19791860,-0.07602642,-0.00653681,-0 .03221694,0.00032682,-0.00351781,0.00058877,0.00042278,0.00225734,-0.0 0604999,0.00028185,-0.03679678,-0.02264309,0.00194672,-0.00005901,-0.0 0051909,-0.00011184,-0.00156367,0.00052880,-0.00033409,0.72419906,0.00 315434,-0.00065171,0.00108901,0.00410054,0.01132854,0.00044713,-0.1957 3444,-0.16842035,-0.03692831,-0.02920816,-0.03607385,-0.00293480,0.000 66515,-0.00336377,-0.00075164,-0.00097116,0.00010775,-0.00014296,-0.02 018796,-0.22385443,0.00629722,0.00019727,0.00022742,-0.00013259,0.0008 2422,-0.00075036,0.00029035,0.16256801,0.50962671,0.00032325,0.0020056 2,0.00076183,-0.01682591,-0.00002806,0.00323184,-0.07613489,-0.0366902 1,-0.07264245,-0.00037269,-0.00567527,0.00559805,-0.00105310,0.0003863 3,0.00015911,0.00027170,-0.00108594,0.00044965,0.00206363,0.00564176,- 0.04046083,-0.00003800,-0.00014189,-0.00026623,-0.00028042,0.00007828, -0.00058480,0.12738517,0.01154300,0.15501810,0.00034328,-0.00023839,0. 00019741,0.00018394,-0.00033687,-0.00059380,0.00642571,0.02027671,-0.0 0227355,-0.28124536,0.20327182,-0.15064728,-0.04372068,0.00994288,-0.0 2879561,-0.00174743,-0.00273471,-0.00095275,0.00006150,-0.00029139,-0. 00001161,0.00000511,0.00001392,0.00001526,0.00010156,-0.00031419,0.000 20412,-0.00196132,-0.00372002,-0.00042204,0.53226410,-0.00151614,-0.00 310792,-0.00031276,0.00195024,-0.00322088,0.00015221,0.01465314,-0.045 19758,0.01565928,0.20274408,-0.25659160,0.13688784,0.00964660,0.007775 52,0.00454284,-0.00333109,0.00375338,-0.00078748,0.00035292,0.00029968 ,-0.00056108,-0.00011353,0.00015518,0.00005629,0.00054321,-0.00032811, 0.00017323,0.00239939,-0.00497944,0.00241713,-0.15085085,0.57894326,0. 00017848,-0.00020376,0.00008920,0.00001659,0.00021299,0.00073898,-0.00 175441,0.01580792,0.00165126,-0.15095544,0.13812935,-0.15877910,-0.026 73116,0.00579896,-0.01045523,-0.00133642,-0.00151863,0.00054191,0.0000 2139,-0.00021467,-0.00030941,0.00005810,-0.00003114,-0.00010640,-0.000 00650,-0.00015869,-0.00006996,-0.00147628,0.00011729,0.00052338,0.2469 3198,-0.13642365,0.28460961,-0.00207391,0.00111312,-0.00197692,0.00032 368,-0.00004686,-0.00009615,-0.00225010,-0.00034634,-0.00134748,-0.007 94755,-0.02497719,-0.00869141,-0.03303899,-0.00867815,-0.00125744,-0.0 0429884,0.02801857,0.00172782,-0.00008686,-0.00002870,-0.00002563,0.00 009941,0.00044703,0.00013742,-0.00003805,-0.00004591,0.00021290,0.0000 1984,-0.00064210,0.00013594,-0.00123158,-0.00072853,-0.00057493,0.0522 6516,0.00075721,-0.00238409,-0.00123774,0.00116466,0.00049075,-0.00032 376,-0.00112031,0.00057081,-0.00052093,-0.01222964,-0.01717646,-0.0081 5882,-0.00575498,-0.21396804,-0.02783110,0.01209006,-0.02757899,-0.002 91031,-0.00006736,-0.00011045,-0.00003809,0.00003940,-0.00024546,0.000 11072,-0.00000901,-0.00022427,0.00021165,0.00036495,-0.00021920,0.0000 7528,-0.00029399,-0.00032827,-0.00020226,0.00722491,0.26468941,-0.0007 6843,0.00005190,0.00695339,-0.00019335,0.00030075,0.00010060,-0.001312 63,0.00021368,0.00030701,-0.00703074,-0.01311065,0.00216721,-0.0019392 9,-0.02477136,-0.03848078,0.00063383,-0.00174940,0.00580878,-0.0001101 5,-0.00000947,0.00026085,0.00009001,-0.00006664,-0.00052212,0.00013487 ,-0.00012329,-0.00076331,-0.00000070,-0.00032657,-0.00006945,-0.000781 31,-0.00017848,-0.00073046,0.00790838,0.03316711,0.03564234,-0.0059728 5,-0.01398086,-0.00281073,0.00069727,0.00039509,-0.00027081,-0.0000316 2,0.00010036,-0.00003001,-0.00160417,0.00112865,-0.00111502,-0.0408181 7,0.00069191,-0.00676033,-0.18576816,-0.06550653,-0.03359963,-0.000006 42,-0.00005433,-0.00002294,0.00077640,0.00018049,0.00014072,0.00003614 ,-0.00007643,-0.00002212,0.00013612,0.00019224,0.00009466,-0.00005511, -0.00014927,0.00002440,-0.00023796,0.00070975,0.00039519,0.23299221,-0 .02697097,-0.02578885,-0.00727344,0.00038145,-0.00299968,-0.00013395,0 .00002969,0.00004402,0.00001731,0.00148106,-0.00110119,-0.00067767,0.0 1377018,0.00643025,0.00338353,-0.06502811,-0.06176427,-0.01527751,0.00 000175,-0.00005324,-0.00000728,-0.00038825,-0.00065181,-0.00012057,-0. 00045862,-0.00019540,0.00009928,0.00007920,0.00012867,0.00003227,0.000 40407,0.00007504,0.00031529,0.00079069,0.00031434,0.00042489,0.0760798 8,0.08550550,-0.00408754,-0.00345216,0.00475826,-0.00069827,-0.0004507 1,0.00180375,0.00017238,-0.00021423,-0.00012808,-0.00230421,-0.0014143 6,0.00618442,-0.00779039,0.00169080,0.00659869,-0.03231173,-0.01720789 ,-0.04614721,-0.00000372,-0.00001420,0.00004785,0.00013596,0.00007469, -0.00018119,-0.00003750,-0.00001105,-0.00015157,0.00001192,0.00001643, -0.00013149,0.00049640,0.00025817,-0.00000060,0.00064081,0.00054098,-0 .00180835,0.04477323,0.01966505,0.03152414,0.00028437,0.00059022,-0.00 012727,-0.00034136,-0.00022421,0.00014350,-0.00107236,0.00122915,0.001 06316,-0.02866009,0.00262903,-0.02039574,0.00005320,0.00071453,-0.0042 2620,0.00065918,-0.00067077,0.00034762,0.00002540,0.00030307,-0.000185 83,-0.00002868,0.00003259,-0.00003007,0.00002441,0.00007841,0.00002084 ,-0.00052039,-0.00010415,-0.00018403,-0.16898540,-0.05037285,-0.067494 21,0.00000861,-0.00010480,0.00001984,-0.00015793,-0.00010878,0.0003281 0,0.20110237,0.00026600,0.00081184,0.00004121,-0.00061733,0.00002171,0 .00004628,0.00156595,-0.00043007,0.00018890,0.01592989,0.00598934,0.00 913950,-0.00014761,-0.00105442,0.00150654,0.00075727,-0.00052796,0.000 11353,-0.00009146,0.00019222,0.00002981,0.00002202,-0.00002306,-0.0000 1496,-0.00001539,0.00006936,-0.00002359,-0.00002879,-0.00125000,0.0002 1006,-0.05209926,-0.05397707,-0.02889909,-0.00001541,-0.00006845,-0.00 006429,-0.00003080,-0.00006355,-0.00010173,0.05416464,0.06285521,0.000 02300,0.00017325,0.00026184,-0.00008496,-0.00024478,0.00006477,0.00130 689,0.00048587,-0.00277091,-0.02106564,0.00034772,-0.00578939,-0.00464 268,0.00142453,0.00564557,-0.00035382,-0.00037963,-0.00043109,-0.00001 592,0.00016330,0.00027637,-0.00002901,0.00003030,-0.00000570,0.0000558 4,0.00004563,-0.00005612,-0.00039231,0.00069873,-0.00042651,-0.0678987 5,-0.02737740,-0.07778238,0.00016054,0.00013602,-0.00007095,-0.0001134 3,0.00007472,-0.00046878,0.09717303,0.02654050,0.07441120,-0.00033415, 0.00004921,-0.00001697,0.00128376,-0.00076079,-0.00153559,0.00054882,- 0.00059868,0.00019659,-0.00041956,-0.00000105,-0.00032678,0.00048967,0 .00003366,0.00129769,0.00186133,-0.00043171,-0.00049289,0.00004527,0.0 0024844,0.00005773,-0.00041221,0.00032299,-0.00039870,-0.00014913,0.00 046590,-0.00005117,-0.00041219,-0.00008099,-0.00015515,-0.00005616,0.0 0013371,-0.00016807,-0.00004152,-0.00016767,-0.00002624,-0.00073063,-0 .00020648,-0.00045318,0.00008784,0.00001673,0.00010752,0.11288416,0.00 032481,-0.00029216,0.00055366,-0.00028582,0.00119911,0.00061324,-0.001 02920,0.00099560,-0.00004671,0.00035413,-0.00001470,0.00021069,-0.0014 6604,0.00013808,-0.00035380,-0.00105751,0.00020963,0.00080174,-0.00006 887,-0.00042873,0.00016792,0.00017325,-0.00026608,0.00017856,-0.000003 25,-0.00080820,0.00051496,0.00071530,0.00025140,-0.00030558,0.00014881 ,0.00009176,0.00016790,0.00008227,0.00009839,-0.00037202,0.00060474,0. 00015040,-0.00003306,-0.00005959,-0.00000865,-0.00005851,-0.14050708,0 .20502505,-0.00034569,0.00029724,-0.00121353,-0.00018900,-0.00051943,- 0.00257199,0.00133160,-0.00129151,0.00043055,-0.00056348,0.00007416,-0 .00031086,0.00091086,-0.00000119,0.00134933,0.00188703,-0.00058283,-0. 00129119,0.00017091,0.00038856,-0.00006027,-0.00031850,0.00017467,-0.0 0001972,0.00002265,0.00076542,-0.00012339,-0.00101961,-0.00000942,0.00 002132,-0.00013072,0.00012230,-0.00019049,-0.00003609,-0.00022744,0.00 005971,-0.00081631,-0.00027428,-0.00020466,0.00011759,-0.00002688,0.00 009323,0.15370612,-0.20785760,0.22463187,-0.00431655,-0.00694815,0.000 60690,0.00567997,0.00040728,-0.00293610,-0.00130485,0.00045078,-0.0007 2178,0.00248674,0.00072482,-0.00024899,0.00979367,-0.00406388,-0.00876 571,-0.01635808,0.01451225,0.01076975,-0.00008788,-0.00008734,0.000132 77,-0.00004114,0.00003246,-0.00020007,-0.00001730,-0.00027011,0.000272 55,0.00094371,-0.00052135,-0.00007212,-0.00056178,0.00037746,-0.001106 24,-0.00092952,-0.00251257,0.00267869,0.00010457,-0.00013630,-0.000087 85,0.00020575,0.00017266,0.00023230,-0.00434796,0.01548763,-0.01218247 ,0.02494703,-0.00614900,-0.01493405,-0.00318472,0.00903261,-0.00111261 ,-0.00785964,-0.00088388,-0.00072461,-0.00098371,0.00161030,0.00172226 ,0.00178415,0.01848031,-0.00142085,-0.02688588,-0.01013302,0.01846451, -0.00098604,0.00000440,-0.00012451,0.00022908,-0.00020066,0.00002943,0 .00032777,0.00005006,-0.00008451,0.00032951,0.00034826,0.00023476,-0.0 0046195,-0.00033366,0.00100631,0.00029949,-0.00193036,-0.00473229,0.00 483175,0.00033005,-0.00013757,0.00066796,0.00030366,0.00003428,-0.0001 9847,-0.01063325,-0.01666570,0.00310003,0.04710987,0.37862275,0.012018 98,0.02266804,0.00119687,-0.01397502,-0.00234731,0.00829999,0.00176577 ,-0.00377182,-0.00202989,-0.01013105,-0.00173634,-0.02324146,-0.025688 06,0.01200839,0.02433745,0.03706822,-0.03695470,-0.00935185,0.00020788 ,0.00055299,-0.00028046,-0.00016017,0.00027187,-0.00035447,0.00001115, 0.00088185,-0.00063159,-0.00135074,0.00029235,0.00009139,0.00005345,-0 .00013392,-0.00042356,0.00326153,0.00634906,-0.00792866,-0.00104932,-0 .00058496,-0.00209953,-0.00029082,0.00007730,0.00075583,0.00276309,0.0 1914469,-0.00629776,-0.02316863,-0.14176352,0.09623812,-0.00141431,-0. 00146734,0.00002880,-0.00218352,0.00051922,0.00043391,0.00057824,-0.00 030083,0.00061614,0.00070824,0.00047904,-0.00011650,-0.00050216,-0.002 96281,0.00273532,-0.00402449,0.00057324,0.00200141,0.00004223,-0.00015 187,-0.00030504,0.00026306,-0.00034250,0.00079207,0.00027998,-0.000080 34,-0.00015641,-0.00065092,0.00016715,0.00018936,-0.00017138,-0.000309 31,0.00028881,-0.00005793,-0.00008475,0.00083182,0.00067917,0.00027615 ,0.00140848,-0.00008024,-0.00001396,-0.00018080,-0.11045323,0.12691240 ,-0.14291753,-0.01595205,-0.04675556,0.01821962,0.13280906,0.00833294, 0.01537786,0.00112272,-0.01018603,-0.00267555,0.01003912,0.00056633,-0 .00006384,-0.00136203,-0.00091239,-0.00019126,-0.00129100,-0.01836445, -0.00322081,0.03146681,0.01092236,-0.01681359,-0.00166321,-0.00004436, 0.00059989,-0.00049424,0.00020088,0.00011553,-0.00050823,0.00017330,0. 00041323,-0.00166067,-0.00080833,-0.00088001,0.00060373,-0.00000810,-0 .00066719,-0.00047493,-0.00039357,0.00035628,0.00155336,-0.00074811,-0 .00004891,-0.00005454,-0.00016560,0.00009243,0.00036907,0.15239169,-0. 18988846,0.20623138,-0.06476054,-0.35984902,0.12575594,-0.07656016,0.5 5734403,0.00493777,0.00389353,0.00015214,-0.00300349,0.00193984,0.0055 0985,-0.00344042,0.00111559,-0.00297810,-0.00046661,0.00142230,-0.0032 4263,0.00336147,0.00602712,-0.00919999,-0.00067496,-0.00086712,-0.0009 0486,-0.00023349,-0.00071221,0.00004301,0.00080886,-0.00049478,0.00010 165,0.00002320,-0.00164148,0.00022066,0.00085537,0.00024132,-0.0008105 6,0.00067775,-0.00068789,0.00045636,0.00042159,0.00091892,-0.00084189, 0.00124439,0.00042663,0.00016660,-0.00039515,-0.00006150,-0.00027180,- 0.15462268,0.18670980,-0.21437746,0.03448835,0.17089645,-0.07803176,0. 11654689,-0.36987202,0.30412901,-0.00047741,-0.00034849,-0.00000213,-0 .00095645,-0.00141657,-0.00218674,-0.04118264,0.00733134,-0.01139218,- 0.00114270,-0.00100382,0.00049423,0.00030690,0.00017234,-0.00038596,-0 .00014578,0.00052125,-0.00001077,0.00063052,0.00548331,-0.00212702,-0. 00019171,0.00005653,0.00019321,0.00007963,-0.00003632,0.00005565,-0.16 839002,0.07915422,-0.03510529,-0.00084454,-0.00057793,-0.00005437,0.00 004919,-0.00009642,0.00003452,-0.00004277,-0.00004404,-0.00000610,0.00 062457,-0.00032548,0.00033386,0.00017809,-0.00026982,0.00032910,-0.000 12112,-0.00005291,0.00043100,-0.00000644,0.00030231,-0.00056022,0.2116 3702,0.00012253,0.00110185,-0.00012834,-0.00197308,-0.00049170,0.00042 372,-0.00762096,0.00792857,-0.00222554,-0.00084490,0.00004388,-0.00043 332,-0.00068390,0.00014492,0.00038373,0.00051927,-0.00080380,0.0000795 8,0.01797661,-0.01809273,0.00591245,0.00005768,-0.00010235,-0.00007133 ,0.00001368,-0.00007292,-0.00003425,0.08107522,-0.08177619,0.02143901, -0.00037849,-0.00118083,-0.00001607,0.00002991,0.00008603,-0.00000699, -0.00002190,-0.00000471,-0.00000343,0.00010592,-0.00010256,0.00015461, -0.00011029,0.00015847,-0.00019682,0.00028856,0.00001439,-0.00033713,- 0.00010095,-0.00007650,0.00019960,-0.08855331,0.09301790,-0.00049864,- 0.00051263,0.00001590,-0.00152505,0.00016008,0.00759446,-0.01063722,0. 00140279,0.00386978,0.00034769,-0.00036387,-0.00338871,0.00026896,-0.0 0013499,0.00021091,-0.00019872,0.00045842,0.00014791,-0.00296420,0.002 94366,0.00764854,0.00002942,0.00002445,-0.00073433,0.00001287,0.000014 90,-0.00005801,-0.03462384,0.02079736,-0.05025251,0.00014634,0.0004255 2,-0.00006366,-0.00000131,-0.00001301,-0.00009323,-0.00002478,-0.00001 488,-0.00000171,0.00002828,0.00002663,0.00028860,0.00009018,0.00001888 ,0.00003617,0.00005261,0.00001285,0.00013770,-0.00030592,0.00002689,-0 .00004276,0.05000360,-0.02522751,0.03443299,0.00007187,0.00016924,0.00 005466,-0.00023865,0.00012728,0.00028936,0.00091573,0.00010360,-0.0044 0192,0.00156605,0.02261772,-0.00531901,-0.00149796,0.00151724,0.001042 27,-0.00010354,-0.00022514,0.00002374,-0.00004224,-0.00006432,0.000337 97,0.00000454,-0.00001895,-0.00002970,-0.00000320,0.00003892,-0.000114 12,-0.00000189,0.00014635,0.00017987,-0.03880504,-0.02485072,0.0041381 6,-0.00053312,0.00009054,-0.00056416,0.00000437,0.00004733,-0.00018675 ,-0.00322956,-0.01951007,-0.00461527,-0.00002244,-0.00005596,0.0000426 8,-0.00012215,-0.00019766,0.00001294,0.00013578,0.00006200,0.00003227, -0.00000444,0.00009859,-0.00020034,0.04190647,-0.00023356,-0.00056893, -0.00008001,0.00020876,-0.00009423,-0.00021670,0.00063103,-0.00126613, 0.00154953,0.00879921,-0.03288587,0.00953553,0.00207654,-0.00005475,0. 00034416,-0.00088790,0.00037876,-0.00024392,0.00000539,-0.00029958,-0. 00002884,0.00005578,-0.00005704,0.00003714,0.00002170,-0.00011053,0.00 006849,0.00045669,0.00031364,-0.00004352,-0.02245818,-0.22252143,0.007 29417,0.00012693,0.00042986,0.00023586,0.00015518,0.00016094,0.0000433 9,-0.00834054,-0.01256043,-0.00238511,-0.00016532,0.00005480,-0.000165 38,-0.00026383,-0.00034344,-0.00037153,0.00020441,0.00007624,0.0005437 6,-0.00029615,0.00020822,-0.00004532,0.01990381,0.26913978,0.00017925, 0.00027695,-0.00011053,0.00002086,0.00055043,-0.00051218,-0.00456669,0 .00111729,0.00585700,-0.00348298,0.01761995,0.00259328,0.00065063,0.00 037993,-0.00253903,0.00050050,-0.00033965,-0.00002331,0.00008597,-0.00 001332,-0.00049145,-0.00001194,-0.00000195,0.00005867,-0.00013791,0.00 007693,0.00017201,0.00011967,-0.00060409,-0.00020968,0.00378398,0.0057 6787,-0.03969956,-0.00059946,-0.00004621,0.00000902,-0.00003706,-0.000 07435,0.00023947,-0.00591252,-0.00872816,0.00627650,0.00002711,-0.0000 5373,0.00003856,0.00025542,-0.00015565,-0.00038626,-0.00010823,0.00021 120,-0.00007749,-0.00004443,0.00008828,0.00025161,0.00927709,-0.016071 86,0.02855379||-0.00000873,-0.00002322,-0.00000426,-0.00003196,0.00010 787,0.00021024,-0.00002608,-0.00000632,-0.00000912,0.00003096,0.000015 77,0.00003846,-0.00734918,-0.00337206,0.02092541,0.00000585,0.00001487 ,-0.00000243,-0.00000086,-0.00000254,-0.00000297,-0.00000036,0.0000038 9,0.00000569,-0.00000267,-0.00000379,-0.00000250,0.00000631,0.00000583 ,-0.00000463,-0.00000091,-0.00002499,-0.00002308,-0.00000064,-0.000002 46,0.00000465,0.00000320,-0.00000352,-0.00000740,-0.00000277,0.0000125 3,0.00000550,-0.00000726,0.00000048,0.00000312,0.00732793,0.00336624,- 0.02093116,0.00006645,-0.00009113,-0.00021267,-0.00000323,-0.00000391, 0.00000651,-0.00000602,0.00000647,0.00000063|||@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 09:37:30 2017.