Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8336. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other di ene\XYLENETSDIENE2optprod.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.47897 -0.34212 1.71454 C 0.30464 0.86014 0.84545 C -1.10168 0.94304 0.31098 C -1.58992 -0.35678 -0.21657 C -0.49861 -1.4292 -0.1983 C 0.07177 -1.5118 1.19488 H -2.81057 2.1579 -0.07348 H 0.94617 -0.2177 2.68454 H 0.65532 1.79573 1.31668 C -1.80452 2.07909 0.3134 H -0.80285 -2.40039 -0.63657 H 0.14867 -2.47619 1.67482 H -3.13929 -1.56166 -1.04248 O 0.53297 -0.96543 -1.10031 S 1.32 0.48209 -0.69196 O 2.68463 0.24191 -0.24364 C -2.82276 -0.60037 -0.66129 H -3.6098 0.14135 -0.67956 H -1.43206 3.01281 0.70769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4937 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,8) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5067 estimate D2E/DX2 ! ! R5 R(2,9) 1.1047 estimate D2E/DX2 ! ! R6 R(2,15) 1.8808 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,10) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.5302 estimate D2E/DX2 ! ! R10 R(4,17) 1.333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5077 estimate D2E/DX2 ! ! R12 R(5,11) 1.1081 estimate D2E/DX2 ! ! R13 R(5,14) 1.4467 estimate D2E/DX2 ! ! R14 R(6,12) 1.08 estimate D2E/DX2 ! ! R15 R(7,10) 1.0808 estimate D2E/DX2 ! ! R16 R(10,19) 1.0798 estimate D2E/DX2 ! ! R17 R(13,17) 1.0815 estimate D2E/DX2 ! ! R18 R(14,15) 1.6975 estimate D2E/DX2 ! ! R19 R(15,16) 1.4563 estimate D2E/DX2 ! ! R20 R(17,18) 1.0816 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1322 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.5971 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2352 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.0759 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.355 estimate D2E/DX2 ! ! A6 A(1,2,15) 104.5254 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.6409 estimate D2E/DX2 ! ! A8 A(3,2,15) 103.0016 estimate D2E/DX2 ! ! A9 A(9,2,15) 110.3372 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6217 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.4933 estimate D2E/DX2 ! ! A12 A(4,3,10) 124.8824 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0024 estimate D2E/DX2 ! ! A14 A(3,4,17) 125.62 estimate D2E/DX2 ! ! A15 A(5,4,17) 122.3777 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.6173 estimate D2E/DX2 ! ! A17 A(4,5,11) 114.4394 estimate D2E/DX2 ! ! A18 A(4,5,14) 106.0479 estimate D2E/DX2 ! ! A19 A(6,5,11) 114.9191 estimate D2E/DX2 ! ! A20 A(6,5,14) 108.9018 estimate D2E/DX2 ! ! A21 A(11,5,14) 103.3057 estimate D2E/DX2 ! ! A22 A(1,6,5) 115.1192 estimate D2E/DX2 ! ! A23 A(1,6,12) 125.7422 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.1119 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.4443 estimate D2E/DX2 ! ! A26 A(3,10,19) 123.6784 estimate D2E/DX2 ! ! A27 A(7,10,19) 112.8758 estimate D2E/DX2 ! ! A28 A(5,14,15) 116.9997 estimate D2E/DX2 ! ! A29 A(2,15,14) 96.762 estimate D2E/DX2 ! ! A30 A(2,15,16) 106.7006 estimate D2E/DX2 ! ! A31 A(14,15,16) 111.5842 estimate D2E/DX2 ! ! A32 A(4,17,13) 123.4154 estimate D2E/DX2 ! ! A33 A(4,17,18) 123.5915 estimate D2E/DX2 ! ! A34 A(13,17,18) 112.993 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.6928 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.923 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -59.7284 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -131.3606 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -1.9763 estimate D2E/DX2 ! ! D6 D(8,1,2,15) 118.2182 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.191 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 178.2826 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -177.6017 estimate D2E/DX2 ! ! D10 D(8,1,6,12) 0.4899 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -46.0613 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 134.5017 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -175.2937 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 5.2693 estimate D2E/DX2 ! ! D15 D(15,2,3,4) 65.3369 estimate D2E/DX2 ! ! D16 D(15,2,3,10) -114.1002 estimate D2E/DX2 ! ! D17 D(1,2,15,14) 57.1246 estimate D2E/DX2 ! ! D18 D(1,2,15,16) -57.8574 estimate D2E/DX2 ! ! D19 D(3,2,15,14) -59.048 estimate D2E/DX2 ! ! D20 D(3,2,15,16) -174.0299 estimate D2E/DX2 ! ! D21 D(9,2,15,14) 179.3176 estimate D2E/DX2 ! ! D22 D(9,2,15,16) 64.3357 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -5.01 estimate D2E/DX2 ! ! D24 D(2,3,4,17) 174.9617 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 174.4112 estimate D2E/DX2 ! ! D26 D(10,3,4,17) -5.6171 estimate D2E/DX2 ! ! D27 D(2,3,10,7) 179.4622 estimate D2E/DX2 ! ! D28 D(2,3,10,19) -1.0076 estimate D2E/DX2 ! ! D29 D(4,3,10,7) 0.0956 estimate D2E/DX2 ! ! D30 D(4,3,10,19) 179.6259 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 53.3721 estimate D2E/DX2 ! ! D32 D(3,4,5,11) -176.7278 estimate D2E/DX2 ! ! D33 D(3,4,5,14) -63.5384 estimate D2E/DX2 ! ! D34 D(17,4,5,6) -126.6007 estimate D2E/DX2 ! ! D35 D(17,4,5,11) 3.2995 estimate D2E/DX2 ! ! D36 D(17,4,5,14) 116.4889 estimate D2E/DX2 ! ! D37 D(3,4,17,13) 179.7348 estimate D2E/DX2 ! ! D38 D(3,4,17,18) -0.2117 estimate D2E/DX2 ! ! D39 D(5,4,17,13) -0.2963 estimate D2E/DX2 ! ! D40 D(5,4,17,18) 179.7572 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -52.2739 estimate D2E/DX2 ! ! D42 D(4,5,6,12) 129.4989 estimate D2E/DX2 ! ! D43 D(11,5,6,1) 178.0908 estimate D2E/DX2 ! ! D44 D(11,5,6,12) -0.1364 estimate D2E/DX2 ! ! D45 D(14,5,6,1) 62.7934 estimate D2E/DX2 ! ! D46 D(14,5,6,12) -115.4338 estimate D2E/DX2 ! ! D47 D(4,5,14,15) 62.9352 estimate D2E/DX2 ! ! D48 D(6,5,14,15) -53.7841 estimate D2E/DX2 ! ! D49 D(11,5,14,15) -176.3736 estimate D2E/DX2 ! ! D50 D(5,14,15,2) -2.961 estimate D2E/DX2 ! ! D51 D(5,14,15,16) 108.0234 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478970 -0.342117 1.714541 2 6 0 0.304637 0.860141 0.845448 3 6 0 -1.101678 0.943037 0.310983 4 6 0 -1.589922 -0.356776 -0.216567 5 6 0 -0.498613 -1.429200 -0.198299 6 6 0 0.071771 -1.511798 1.194880 7 1 0 -2.810572 2.157904 -0.073480 8 1 0 0.946174 -0.217696 2.684535 9 1 0 0.655317 1.795731 1.316679 10 6 0 -1.804516 2.079087 0.313399 11 1 0 -0.802853 -2.400385 -0.636566 12 1 0 0.148670 -2.476186 1.674819 13 1 0 -3.139290 -1.561659 -1.042479 14 8 0 0.532972 -0.965431 -1.100311 15 16 0 1.320000 0.482087 -0.691959 16 8 0 2.684625 0.241906 -0.243635 17 6 0 -2.822760 -0.600373 -0.661293 18 1 0 -3.609801 0.141353 -0.679564 19 1 0 -1.432055 3.012810 0.707694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493700 0.000000 3 C 2.473872 1.506734 0.000000 4 C 2.830143 2.489602 1.485330 0.000000 5 C 2.407566 2.641155 2.500113 1.530158 0.000000 6 C 1.343135 2.408822 2.860852 2.467282 1.507683 7 H 4.502023 3.497591 2.131674 2.798942 4.269432 8 H 1.083812 2.226105 3.342865 3.855842 3.444689 9 H 2.181693 1.104701 2.196712 3.467741 3.745249 10 C 3.611057 2.493478 1.335888 2.502068 3.778266 11 H 3.377461 3.748857 3.487924 2.229846 1.108080 12 H 2.159844 3.441404 3.887738 3.330457 2.241367 13 H 4.709591 4.614111 3.501032 2.129417 2.775493 14 O 2.883544 2.677840 2.882027 2.378685 1.446677 15 S 2.679158 1.880826 2.661370 3.065507 2.684040 16 O 3.006734 2.689360 3.890408 4.316353 3.595505 17 C 4.075869 3.766163 2.507899 1.333045 2.510573 18 H 4.762723 4.262058 2.813283 2.131293 3.518202 19 H 3.990149 2.769307 2.133187 3.497612 4.628562 6 7 8 9 10 6 C 0.000000 7 H 4.835633 0.000000 8 H 2.158322 5.230991 0.000000 9 H 3.360820 3.751813 2.451431 0.000000 10 C 4.146314 1.080757 4.296952 2.671636 0.000000 11 H 2.215570 5.012584 4.341997 4.852712 4.687369 12 H 1.079953 5.769615 2.599291 4.316738 5.139933 13 H 3.913972 3.857741 5.691036 5.588983 4.107926 14 O 2.403981 4.689231 3.880065 3.671624 4.090418 15 S 3.015595 4.500278 3.468451 2.490400 3.650172 16 O 3.460030 5.822129 3.436223 2.994502 4.882408 17 C 3.557300 2.820242 5.054292 4.663765 3.027598 18 H 4.449766 2.252239 5.674768 4.991311 2.828399 19 H 4.792799 1.800391 4.472141 2.491840 1.079831 11 12 13 14 15 11 H 0.000000 12 H 2.500728 0.000000 13 H 2.515386 4.362425 0.000000 14 O 2.014592 3.182988 3.720798 0.000000 15 S 3.580254 3.965480 4.917828 1.697490 0.000000 16 O 4.393017 4.183247 6.148901 2.611736 1.456325 17 C 2.705675 4.219655 1.081464 3.403960 4.281953 18 H 3.786983 5.149829 1.803701 4.308662 4.941578 19 H 5.612986 5.793367 5.186861 4.791306 3.992167 16 17 18 19 16 O 0.000000 17 C 5.587053 0.000000 18 H 6.310305 1.081631 0.000000 19 H 5.052721 4.106492 3.861648 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 0.543880 -0.104354 1.721318 2 6 0 0.335067 0.968130 0.702831 3 6 0 -1.072669 0.939306 0.166459 4 6 0 -1.522237 -0.432072 -0.184848 5 6 0 -0.400001 -1.460612 -0.029689 6 6 0 0.171506 -1.343382 1.360543 7 1 0 -2.816120 2.043048 -0.368485 8 1 0 1.006507 0.159593 2.665223 9 1 0 0.657839 1.967194 1.046419 10 6 0 -1.808479 2.044924 0.022275 11 1 0 -0.675336 -2.489279 -0.336080 12 1 0 0.276254 -2.233952 1.962382 13 1 0 -3.035028 -1.779369 -0.841101 14 8 0 0.618239 -1.089118 -0.987841 15 16 0 1.362227 0.421723 -0.774967 16 8 0 2.732962 0.282188 -0.303270 17 6 0 -2.747075 -0.767629 -0.590042 18 1 0 -3.555488 -0.057933 -0.702843 19 1 0 -1.463822 3.032697 0.289766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586360 0.9800359 0.8654114 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 351.1735966499 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) = -0.340757789090E-01 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17452 -1.11417 -1.04111 -1.01075 -0.99247 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78411 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64035 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47804 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12640 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18831 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062048 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422852 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909958 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.048503 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838073 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269169 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.834980 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845671 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818446 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384130 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850791 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830762 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840985 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572913 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812814 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659103 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319991 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840686 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838126 Mulliken charges: 1 1 C -0.062048 2 C -0.422852 3 C 0.090042 4 C -0.048503 5 C 0.161927 6 C -0.269169 7 H 0.165020 8 H 0.154329 9 H 0.181554 10 C -0.384130 11 H 0.149209 12 H 0.169238 13 H 0.159015 14 O -0.572913 15 S 1.187186 16 O -0.659103 17 C -0.319991 18 H 0.159314 19 H 0.161874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092281 2 C -0.241297 3 C 0.090042 4 C -0.048503 5 C 0.311136 6 C -0.099931 10 C -0.057236 14 O -0.572913 15 S 1.187186 16 O -0.659103 17 C -0.001662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6796 Y= 1.0858 Z= 0.5276 Tot= 3.8726 N-N= 3.511735966499D+02 E-N=-6.303174088290D+02 KE=-3.450137558811D+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 -0.000003827 0.000005847 -0.000029377 2 6 -0.000000146 0.000018878 -0.000031307 3 6 -0.000030075 0.000008749 -0.000028752 4 6 -0.000117945 -0.000034240 -0.000028958 5 6 0.000001966 0.000035484 -0.000050126 6 6 0.000027183 0.000024694 -0.000040660 7 1 0.000007361 -0.000003723 0.000000634 8 1 -0.000000566 0.000000758 -0.000002548 9 1 -0.000002509 -0.000000082 -0.000003862 10 6 -0.000016749 -0.000012448 -0.000038570 11 1 0.000003442 0.000006101 -0.000004412 12 1 0.000004160 0.000005031 -0.000006379 13 1 0.000007251 0.000004452 0.000017237 14 8 -0.000016033 0.000100242 -0.000048505 15 16 0.000241872 -0.000030485 0.000088997 16 8 -0.000185858 -0.000087861 0.000052938 17 6 0.000063175 -0.000021849 0.000142396 18 1 0.000020966 -0.000017914 0.000017487 19 1 -0.000003669 -0.000001635 -0.000006231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241872 RMS 0.000056232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151575 RMS 0.000050206 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01959 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05116 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11760 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28035 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37164 0.51708 0.58136 0.58792 Eigenvalues --- 0.93170 RFO step: Lambda=-1.07754504D-05 EMin= 8.47262283D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00588514 RMS(Int)= 0.00001373 Iteration 2 RMS(Cart)= 0.00001995 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82268 -0.00005 0.00000 -0.00005 -0.00005 2.82264 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R4 2.84731 0.00006 0.00000 0.00036 0.00036 2.84767 R5 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08757 R6 3.55425 -0.00006 0.00000 -0.00044 -0.00044 3.55381 R7 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R8 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R9 2.89158 -0.00003 0.00000 -0.00045 -0.00046 2.89112 R10 2.51909 -0.00014 0.00000 -0.00023 -0.00023 2.51886 R11 2.84911 -0.00005 0.00000 -0.00002 -0.00002 2.84909 R12 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R13 2.73382 0.00002 0.00000 0.00012 0.00012 2.73395 R14 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R15 2.04234 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R16 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R17 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R18 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 R19 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75190 R20 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 A1 2.02689 0.00001 0.00000 -0.00010 -0.00011 2.02678 A2 2.06991 -0.00001 0.00000 0.00000 0.00000 2.06991 A3 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A4 1.93864 -0.00002 0.00000 0.00027 0.00027 1.93891 A5 1.97842 0.00000 0.00000 0.00013 0.00013 1.97855 A6 1.82431 -0.00010 0.00000 -0.00167 -0.00167 1.82264 A7 1.98341 0.00002 0.00000 0.00005 0.00005 1.98346 A8 1.79772 0.00010 0.00000 0.00127 0.00127 1.79899 A9 1.92575 0.00000 0.00000 -0.00011 -0.00011 1.92564 A10 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A11 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A12 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A13 1.95481 0.00002 0.00000 -0.00035 -0.00036 1.95445 A14 2.19248 0.00002 0.00000 0.00029 0.00029 2.19277 A15 2.13589 -0.00004 0.00000 0.00006 0.00007 2.13596 A16 1.89573 -0.00005 0.00000 -0.00106 -0.00106 1.89467 A17 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99724 A18 1.85089 0.00012 0.00000 0.00086 0.00086 1.85174 A19 2.00572 0.00001 0.00000 0.00018 0.00018 2.00590 A20 1.90069 -0.00007 0.00000 0.00016 0.00016 1.90086 A21 1.80302 0.00000 0.00000 0.00015 0.00015 1.80317 A22 2.00921 0.00002 0.00000 0.00001 0.00001 2.00922 A23 2.19462 -0.00001 0.00000 0.00003 0.00003 2.19465 A24 2.07889 -0.00001 0.00000 0.00002 0.00002 2.07892 A25 2.15451 -0.00001 0.00000 -0.00005 -0.00005 2.15446 A26 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.04203 -0.00004 0.00000 0.00015 0.00014 2.04217 A29 1.68882 0.00004 0.00000 -0.00031 -0.00032 1.68850 A30 1.86228 -0.00009 0.00000 -0.00075 -0.00075 1.86152 A31 1.94751 -0.00002 0.00000 -0.00114 -0.00114 1.94637 A32 2.15401 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A33 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A34 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 D1 0.88476 0.00003 0.00000 0.00166 0.00166 0.88642 D2 -3.14025 0.00003 0.00000 0.00208 0.00208 -3.13817 D3 -1.04246 -0.00003 0.00000 0.00093 0.00093 -1.04153 D4 -2.29267 0.00002 0.00000 -0.00071 -0.00071 -2.29339 D5 -0.03449 0.00002 0.00000 -0.00029 -0.00029 -0.03479 D6 2.06330 -0.00004 0.00000 -0.00144 -0.00144 2.06186 D7 0.00333 -0.00002 0.00000 -0.00411 -0.00411 -0.00078 D8 3.11162 0.00000 0.00000 -0.00164 -0.00164 3.10997 D9 -3.09973 -0.00001 0.00000 -0.00156 -0.00156 -3.10129 D10 0.00855 0.00001 0.00000 0.00091 0.00091 0.00946 D11 -0.80392 0.00003 0.00000 0.00494 0.00494 -0.79898 D12 2.34750 0.00002 0.00000 0.00245 0.00245 2.34994 D13 -3.05945 0.00004 0.00000 0.00448 0.00448 -3.05497 D14 0.09197 0.00002 0.00000 0.00199 0.00199 0.09395 D15 1.14034 -0.00004 0.00000 0.00378 0.00378 1.14412 D16 -1.99142 -0.00005 0.00000 0.00129 0.00129 -1.99014 D17 0.99701 0.00007 0.00000 0.00524 0.00524 1.00225 D18 -1.00980 0.00010 0.00000 0.00680 0.00680 -1.00301 D19 -1.03058 0.00009 0.00000 0.00507 0.00508 -1.02550 D20 -3.03740 0.00013 0.00000 0.00663 0.00663 -3.03076 D21 3.12968 0.00002 0.00000 0.00433 0.00433 3.13402 D22 1.12287 0.00005 0.00000 0.00589 0.00589 1.12876 D23 -0.08744 -0.00007 0.00000 -0.00777 -0.00777 -0.09521 D24 3.05366 -0.00008 0.00000 -0.01003 -0.01003 3.04362 D25 3.04405 -0.00005 0.00000 -0.00521 -0.00521 3.03884 D26 -0.09804 -0.00006 0.00000 -0.00747 -0.00747 -0.10551 D27 3.13221 0.00001 0.00000 0.00137 0.00137 3.13357 D28 -0.01759 0.00001 0.00000 0.00151 0.00151 -0.01607 D29 0.00167 -0.00001 0.00000 -0.00144 -0.00144 0.00023 D30 3.13506 -0.00001 0.00000 -0.00129 -0.00129 3.13377 D31 0.93152 0.00006 0.00000 0.00543 0.00543 0.93695 D32 -3.08448 0.00002 0.00000 0.00467 0.00467 -3.07981 D33 -1.10895 0.00010 0.00000 0.00532 0.00532 -1.10363 D34 -2.20960 0.00007 0.00000 0.00761 0.00761 -2.20199 D35 0.05759 0.00003 0.00000 0.00684 0.00684 0.06443 D36 2.03311 0.00010 0.00000 0.00749 0.00750 2.04061 D37 3.13696 0.00001 0.00000 0.00160 0.00160 3.13857 D38 -0.00369 -0.00001 0.00000 0.00081 0.00081 -0.00289 D39 -0.00517 0.00001 0.00000 -0.00088 -0.00088 -0.00605 D40 3.13736 -0.00002 0.00000 -0.00168 -0.00167 3.13568 D41 -0.91235 -0.00002 0.00000 0.00118 0.00119 -0.91117 D42 2.26018 -0.00004 0.00000 -0.00111 -0.00110 2.25908 D43 3.10827 0.00003 0.00000 0.00212 0.00212 3.11039 D44 -0.00238 0.00001 0.00000 -0.00017 -0.00017 -0.00255 D45 1.09595 0.00006 0.00000 0.00172 0.00171 1.09767 D46 -2.01470 0.00004 0.00000 -0.00057 -0.00058 -2.01528 D47 1.09843 0.00000 0.00000 0.00530 0.00530 1.10372 D48 -0.93871 0.00003 0.00000 0.00601 0.00601 -0.93270 D49 -3.07830 0.00005 0.00000 0.00563 0.00563 -3.07267 D50 -0.05168 -0.00006 0.00000 -0.00782 -0.00782 -0.05950 D51 1.88536 -0.00015 0.00000 -0.00913 -0.00913 1.87624 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.022805 0.001800 NO RMS Displacement 0.005883 0.001200 NO Predicted change in Energy=-5.393738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476686 -0.342712 1.713657 2 6 0 0.303943 0.860838 0.846078 3 6 0 -1.101159 0.944282 0.307992 4 6 0 -1.590076 -0.356246 -0.216864 5 6 0 -0.497164 -1.426757 -0.202843 6 6 0 0.073111 -1.512004 1.190209 7 1 0 -2.809016 2.159236 -0.080549 8 1 0 0.942027 -0.219742 2.684727 9 1 0 0.653358 1.795841 1.319400 10 6 0 -1.803538 2.080609 0.307840 11 1 0 -0.800394 -2.397132 -0.643579 12 1 0 0.150806 -2.477387 1.667991 13 1 0 -3.142092 -1.564866 -1.031896 14 8 0 0.533802 -0.959287 -1.103755 15 16 0 1.325048 0.483565 -0.687428 16 8 0 2.685649 0.234441 -0.232075 17 6 0 -2.825029 -0.602561 -0.653787 18 1 0 -3.613641 0.137532 -0.667496 19 1 0 -1.431245 3.014784 0.701202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493675 0.000000 3 C 2.474236 1.506922 0.000000 4 C 2.828179 2.489668 1.485222 0.000000 5 C 2.407595 2.641041 2.499517 1.529917 0.000000 6 C 1.343173 2.408752 2.861914 2.466134 1.507672 7 H 4.502750 3.497855 2.131631 2.798579 4.268367 8 H 1.083808 2.226080 3.343417 3.853493 3.444738 9 H 2.181756 1.104697 2.196914 3.467648 3.745138 10 C 3.612233 2.493796 1.335880 2.501828 3.777436 11 H 3.377593 3.748734 3.487261 2.229551 1.108072 12 H 2.159889 3.441328 3.889065 3.329052 2.241363 13 H 4.703964 4.613673 3.500932 2.129271 2.775256 14 O 2.884656 2.677226 2.879184 2.379305 1.446742 15 S 2.677249 1.880593 2.662631 3.069961 2.684140 16 O 2.999750 2.688366 3.890433 4.316360 3.590366 17 C 4.071073 3.765846 2.507881 1.332922 2.510299 18 H 4.757237 4.261636 2.813358 2.131127 3.517859 19 H 3.992248 2.769720 2.133202 3.497416 4.627860 6 7 8 9 10 6 C 0.000000 7 H 4.837300 0.000000 8 H 2.158365 5.232267 0.000000 9 H 3.360835 3.752325 2.451535 0.000000 10 C 4.148163 1.080746 4.298760 2.672206 0.000000 11 H 2.215680 5.011192 4.342197 4.852597 4.686327 12 H 1.079943 5.772019 2.599373 4.316776 5.142451 13 H 3.908717 3.858099 5.683544 5.588236 4.108053 14 O 2.404164 4.684716 3.881517 3.671063 4.086163 15 S 3.012501 4.501850 3.465945 2.490099 3.650912 16 O 3.449394 5.824014 3.428445 2.995873 4.883918 17 C 3.553395 2.820705 5.048062 4.663150 3.027799 18 H 4.445692 2.253711 5.667377 4.990493 2.829010 19 H 4.795208 1.800375 4.475372 2.492701 1.079823 11 12 13 14 15 11 H 0.000000 12 H 2.500915 0.000000 13 H 2.515355 4.354912 0.000000 14 O 2.014755 3.183377 3.726136 0.000000 15 S 3.580201 3.961575 4.926466 1.697415 0.000000 16 O 4.387141 4.170094 6.151405 2.610605 1.456244 17 C 2.705501 4.214406 1.081446 3.407561 4.289981 18 H 3.786747 5.144256 1.803692 4.312148 4.950837 19 H 5.612062 5.796680 5.186889 4.786702 3.991556 16 17 18 19 16 O 0.000000 17 C 5.589811 0.000000 18 H 6.315065 1.081589 0.000000 19 H 5.054714 4.106557 3.861963 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 0.542806 -0.106837 1.719032 2 6 0 0.334060 0.967930 0.702977 3 6 0 -1.073129 0.939320 0.164634 4 6 0 -1.523468 -0.432258 -0.184442 5 6 0 -0.399270 -1.459278 -0.035935 6 6 0 0.173877 -1.345664 1.353910 7 1 0 -2.816447 2.042679 -0.371365 8 1 0 1.004709 0.155114 2.663843 9 1 0 0.655781 1.966448 1.049115 10 6 0 -1.808913 2.044840 0.019640 11 1 0 -0.673764 -2.487253 -0.345359 12 1 0 0.280385 -2.237930 1.952903 13 1 0 -3.039290 -1.781740 -0.828626 14 8 0 0.616988 -1.083004 -0.994423 15 16 0 1.365254 0.424373 -0.772766 16 8 0 2.732842 0.276707 -0.294705 17 6 0 -2.750756 -0.769510 -0.580304 18 1 0 -3.560985 -0.060977 -0.686814 19 1 0 -1.464333 3.032800 0.286510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620144 0.9798814 0.8647203 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 351.2050235996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000707 0.000006 0.000003 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340831824246E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9990 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 0.000141638 -0.000109281 -0.000026871 2 6 -0.000125960 0.000122427 -0.000095310 3 6 0.000015881 0.000025999 0.000234119 4 6 0.000007465 0.000040697 -0.000109172 5 6 0.000149258 -0.000107226 -0.000099094 6 6 -0.000156386 0.000044959 0.000128182 7 1 0.000009213 0.000000364 -0.000021744 8 1 -0.000021463 -0.000002732 0.000011664 9 1 -0.000044015 0.000006112 0.000003414 10 6 0.000039438 0.000013077 -0.000060016 11 1 0.000030449 -0.000002049 -0.000017458 12 1 0.000024449 0.000000341 -0.000006708 13 1 0.000001713 0.000005442 -0.000014894 14 8 -0.000079962 0.000113340 -0.000026098 15 16 0.000058051 -0.000091769 -0.000023756 16 8 0.000024099 -0.000016505 0.000030289 17 6 -0.000076557 -0.000041515 0.000109004 18 1 0.000002296 -0.000001948 -0.000002050 19 1 0.000000393 0.000000266 -0.000013500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234119 RMS 0.000071679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088747 RMS 0.000028946 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.40D-06 DEPred=-5.39D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 5.0454D-01 9.7678D-02 Trust test= 1.37D+00 RLast= 3.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00411 0.01176 0.01320 0.01448 0.01778 Eigenvalues --- 0.01970 0.02088 0.02937 0.02944 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07138 Eigenvalues --- 0.08046 0.08222 0.10619 0.11727 0.12414 Eigenvalues --- 0.14074 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18164 0.20774 0.21702 Eigenvalues --- 0.24998 0.25032 0.28136 0.29051 0.30028 Eigenvalues --- 0.31334 0.32314 0.32805 0.33168 0.34254 Eigenvalues --- 0.35538 0.35801 0.35819 0.35903 0.36000 Eigenvalues --- 0.36015 0.37183 0.51683 0.58136 0.59124 Eigenvalues --- 0.93462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.46258939D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59633 -0.59633 Iteration 1 RMS(Cart)= 0.00681771 RMS(Int)= 0.00001446 Iteration 2 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82264 0.00009 -0.00003 0.00049 0.00046 2.82310 R2 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R3 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R4 2.84767 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R5 2.08757 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R6 3.55381 0.00005 -0.00026 0.00017 -0.00009 3.55371 R7 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R8 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R9 2.89112 0.00008 -0.00027 0.00030 0.00003 2.89115 R10 2.51886 0.00004 -0.00014 0.00017 0.00003 2.51889 R11 2.84909 0.00005 -0.00001 0.00032 0.00031 2.84939 R12 2.09395 0.00000 -0.00001 0.00001 0.00000 2.09395 R13 2.73395 -0.00002 0.00007 0.00001 0.00008 2.73403 R14 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R15 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R16 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R17 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R18 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20735 R19 2.75190 0.00003 -0.00009 0.00009 0.00000 2.75190 R20 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04387 A1 2.02678 0.00000 -0.00006 0.00002 -0.00005 2.02673 A2 2.06991 0.00001 0.00000 0.00008 0.00009 2.07000 A3 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A4 1.93891 0.00000 0.00016 0.00037 0.00053 1.93944 A5 1.97855 0.00001 0.00008 0.00026 0.00034 1.97888 A6 1.82264 -0.00005 -0.00100 -0.00085 -0.00184 1.82080 A7 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98304 A8 1.79899 0.00004 0.00076 0.00042 0.00118 1.80016 A9 1.92564 0.00002 -0.00007 0.00024 0.00018 1.92581 A10 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A11 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A12 2.17940 0.00000 -0.00012 -0.00005 -0.00017 2.17923 A13 1.95445 0.00000 -0.00022 -0.00025 -0.00048 1.95397 A14 2.19277 0.00000 0.00017 0.00007 0.00025 2.19302 A15 2.13596 0.00000 0.00004 0.00017 0.00021 2.13618 A16 1.89467 -0.00006 -0.00063 -0.00125 -0.00189 1.89278 A17 1.99724 0.00002 -0.00006 0.00037 0.00031 1.99755 A18 1.85174 0.00001 0.00051 -0.00003 0.00048 1.85222 A19 2.00590 0.00001 0.00011 0.00021 0.00032 2.00622 A20 1.90086 0.00002 0.00010 0.00105 0.00115 1.90200 A21 1.80317 -0.00001 0.00009 -0.00021 -0.00012 1.80305 A22 2.00922 0.00000 0.00001 -0.00002 -0.00002 2.00919 A23 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19461 A24 2.07892 0.00000 0.00001 0.00004 0.00006 2.07897 A25 2.15446 -0.00001 -0.00003 -0.00007 -0.00010 2.15436 A26 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.04217 0.00001 0.00008 0.00044 0.00050 2.04267 A29 1.68850 0.00002 -0.00019 -0.00029 -0.00049 1.68800 A30 1.86152 0.00000 -0.00045 0.00009 -0.00036 1.86117 A31 1.94637 0.00001 -0.00068 0.00017 -0.00050 1.94587 A32 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A33 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A34 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 D1 0.88642 0.00001 0.00099 -0.00135 -0.00036 0.88605 D2 -3.13817 -0.00001 0.00124 -0.00145 -0.00021 -3.13837 D3 -1.04153 -0.00002 0.00056 -0.00156 -0.00100 -1.04253 D4 -2.29339 0.00003 -0.00042 0.00024 -0.00018 -2.29357 D5 -0.03479 0.00001 -0.00017 0.00015 -0.00003 -0.03481 D6 2.06186 0.00001 -0.00086 0.00003 -0.00082 2.06103 D7 -0.00078 0.00004 -0.00245 0.00161 -0.00084 -0.00162 D8 3.10997 0.00000 -0.00098 -0.00029 -0.00127 3.10870 D9 -3.10129 0.00002 -0.00093 -0.00011 -0.00103 -3.10233 D10 0.00946 -0.00002 0.00054 -0.00201 -0.00147 0.00799 D11 -0.79898 0.00000 0.00294 0.00197 0.00491 -0.79407 D12 2.34994 0.00004 0.00146 0.00570 0.00716 2.35710 D13 -3.05497 0.00000 0.00267 0.00168 0.00435 -3.05063 D14 0.09395 0.00004 0.00118 0.00541 0.00659 0.10055 D15 1.14412 -0.00003 0.00225 0.00136 0.00361 1.14773 D16 -1.99014 0.00001 0.00077 0.00509 0.00586 -1.98428 D17 1.00225 0.00003 0.00313 0.00200 0.00513 1.00738 D18 -1.00301 0.00001 0.00405 0.00190 0.00596 -0.99705 D19 -1.02550 0.00003 0.00303 0.00176 0.00479 -1.02072 D20 -3.03076 0.00001 0.00395 0.00166 0.00561 -3.02515 D21 3.13402 0.00003 0.00258 0.00194 0.00452 3.13854 D22 1.12876 0.00001 0.00351 0.00184 0.00535 1.13411 D23 -0.09521 -0.00002 -0.00464 -0.00269 -0.00733 -0.10254 D24 3.04362 -0.00003 -0.00598 -0.00524 -0.01122 3.03240 D25 3.03884 -0.00006 -0.00311 -0.00653 -0.00963 3.02921 D26 -0.10551 -0.00007 -0.00445 -0.00908 -0.01353 -0.11904 D27 3.13357 -0.00004 0.00081 -0.00316 -0.00235 3.13123 D28 -0.01607 -0.00001 0.00090 -0.00155 -0.00065 -0.01672 D29 0.00023 0.00000 -0.00086 0.00104 0.00018 0.00041 D30 3.13377 0.00003 -0.00077 0.00264 0.00187 3.13565 D31 0.93695 0.00004 0.00324 0.00256 0.00580 0.94275 D32 -3.07981 0.00002 0.00278 0.00205 0.00484 -3.07497 D33 -1.10363 0.00003 0.00317 0.00197 0.00515 -1.09849 D34 -2.20199 0.00005 0.00454 0.00501 0.00955 -2.19244 D35 0.06443 0.00003 0.00408 0.00451 0.00859 0.07302 D36 2.04061 0.00004 0.00447 0.00442 0.00890 2.04951 D37 3.13857 -0.00001 0.00096 0.00060 0.00156 3.14012 D38 -0.00289 0.00001 0.00048 0.00159 0.00207 -0.00082 D39 -0.00605 -0.00002 -0.00052 -0.00220 -0.00272 -0.00878 D40 3.13568 0.00000 -0.00100 -0.00121 -0.00221 3.13347 D41 -0.91117 -0.00003 0.00071 -0.00195 -0.00124 -0.91241 D42 2.25908 0.00000 -0.00066 -0.00018 -0.00084 2.25824 D43 3.11039 -0.00002 0.00126 -0.00153 -0.00027 3.11012 D44 -0.00255 0.00002 -0.00010 0.00024 0.00014 -0.00241 D45 1.09767 -0.00004 0.00102 -0.00210 -0.00108 1.09658 D46 -2.01528 0.00000 -0.00034 -0.00033 -0.00068 -2.01595 D47 1.10372 0.00000 0.00316 0.00193 0.00508 1.10880 D48 -0.93270 0.00005 0.00358 0.00288 0.00646 -0.92624 D49 -3.07267 0.00003 0.00335 0.00223 0.00559 -3.06709 D50 -0.05950 -0.00006 -0.00467 -0.00294 -0.00761 -0.06711 D51 1.87624 -0.00005 -0.00544 -0.00293 -0.00837 1.86786 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028138 0.001800 NO RMS Displacement 0.006816 0.001200 NO Predicted change in Energy=-3.208589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475044 -0.344590 1.712989 2 6 0 0.302663 0.861188 0.848014 3 6 0 -1.101165 0.945029 0.306838 4 6 0 -1.590453 -0.356000 -0.216708 5 6 0 -0.495415 -1.424414 -0.207788 6 6 0 0.073524 -1.512929 1.185782 7 1 0 -2.805294 2.161782 -0.091846 8 1 0 0.938355 -0.223697 2.685291 9 1 0 0.650020 1.795530 1.324100 10 6 0 -1.801519 2.082562 0.300786 11 1 0 -0.796790 -2.393773 -0.652016 12 1 0 0.152305 -2.479585 1.660788 13 1 0 -3.145355 -1.568332 -1.020709 14 8 0 0.534476 -0.951735 -1.107278 15 16 0 1.329217 0.486515 -0.682427 16 8 0 2.686537 0.229887 -0.221478 17 6 0 -2.827977 -0.605360 -0.644589 18 1 0 -3.618427 0.132821 -0.652606 19 1 0 -1.428669 3.017535 0.691681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493920 0.000000 3 C 2.474836 1.506862 0.000000 4 C 2.826683 2.489792 1.485322 0.000000 5 C 2.407737 2.641141 2.499207 1.529933 0.000000 6 C 1.343199 2.408947 2.862516 2.464606 1.507834 7 H 4.505547 3.497753 2.131547 2.798331 4.267293 8 H 1.083809 2.226358 3.344040 3.851489 3.444899 9 H 2.182193 1.104677 2.196548 3.467404 3.745230 10 C 3.614986 2.493751 1.335857 2.501787 3.776697 11 H 3.377864 3.748820 3.487068 2.229778 1.108071 12 H 2.159882 3.441508 3.890032 3.327433 2.241541 13 H 4.698717 4.613406 3.501154 2.129292 2.775560 14 O 2.885492 2.676489 2.876240 2.379777 1.446784 15 S 2.675512 1.880543 2.663764 3.074280 2.684440 16 O 2.993808 2.687975 3.890660 4.316935 3.586324 17 C 4.066463 3.765571 2.508146 1.332939 2.510476 18 H 4.751891 4.261141 2.813685 2.131111 3.517961 19 H 3.996383 2.769798 2.133224 3.497440 4.627193 6 7 8 9 10 6 C 0.000000 7 H 4.839776 0.000000 8 H 2.158374 5.236211 0.000000 9 H 3.361158 3.752098 2.452195 0.000000 10 C 4.150490 1.080741 4.302512 2.672003 0.000000 11 H 2.216040 5.010086 4.342531 4.852685 4.685604 12 H 1.079936 5.775934 2.599329 4.317139 5.145894 13 H 3.902929 3.859038 5.676193 5.587358 4.108683 14 O 2.405315 4.677516 3.882877 3.670479 4.080009 15 S 3.010772 4.499943 3.463914 2.490177 3.649052 16 O 3.441747 5.823163 3.422161 2.997908 4.883422 17 C 3.548612 2.821899 5.041728 4.662238 3.028576 18 H 4.440571 2.256617 5.659764 4.989149 2.830478 19 H 4.798523 1.800368 4.481391 2.492828 1.079810 11 12 13 14 15 11 H 0.000000 12 H 2.501441 0.000000 13 H 2.516554 4.346881 0.000000 14 O 2.014697 3.184740 3.732136 0.000000 15 S 3.580068 3.958981 4.935446 1.697255 0.000000 16 O 4.382067 4.160107 6.154943 2.610026 1.456245 17 C 2.706325 4.208273 1.081439 3.411766 4.298358 18 H 3.787521 5.137595 1.803668 4.316201 4.960360 19 H 5.611332 5.801463 5.187433 4.779675 3.987501 16 17 18 19 16 O 0.000000 17 C 5.593435 0.000000 18 H 6.320432 1.081567 0.000000 19 H 5.053687 4.107194 3.863124 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 0.542182 -0.114766 1.716858 2 6 0 0.333623 0.965435 0.706182 3 6 0 -1.072881 0.939501 0.166082 4 6 0 -1.525106 -0.431096 -0.184824 5 6 0 -0.399583 -1.457981 -0.045542 6 6 0 0.173839 -1.351776 1.344952 7 1 0 -2.812139 2.046372 -0.375502 8 1 0 1.003304 0.142310 2.663389 9 1 0 0.654520 1.962390 1.057489 10 6 0 -1.805883 2.046534 0.018770 11 1 0 -0.673454 -2.484277 -0.361028 12 1 0 0.281310 -2.247312 1.938859 13 1 0 -3.045501 -1.779915 -0.819626 14 8 0 0.614797 -1.074705 -1.003309 15 16 0 1.368222 0.428059 -0.769378 16 8 0 2.733115 0.271129 -0.286585 17 6 0 -2.755553 -0.768181 -0.570961 18 1 0 -3.567056 -0.059896 -0.668855 19 1 0 -1.459654 3.033975 0.285369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647660 0.9797927 0.8640422 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 351.2228593875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001761 0.000013 0.000414 Ang= -0.21 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) = -0.340869123765E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9990 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 0.000021818 -0.000047576 -0.000017377 2 6 -0.000079308 0.000008544 0.000037793 3 6 0.000072798 -0.000022317 0.000051035 4 6 -0.000048628 0.000020010 0.000008982 5 6 0.000104869 -0.000067777 -0.000070917 6 6 -0.000026058 0.000051141 0.000018414 7 1 -0.000014001 -0.000007685 0.000019497 8 1 -0.000007761 0.000004048 -0.000006799 9 1 -0.000026825 -0.000014657 0.000028852 10 6 0.000052363 0.000048952 -0.000131448 11 1 0.000032403 0.000015178 -0.000003533 12 1 -0.000011088 0.000002836 0.000000566 13 1 0.000007008 0.000009663 -0.000014827 14 8 -0.000092212 0.000064247 0.000083486 15 16 -0.000073616 -0.000107450 -0.000095771 16 8 0.000097460 0.000041753 0.000012201 17 6 0.000012051 0.000009091 0.000038904 18 1 -0.000002310 0.000001789 0.000008739 19 1 -0.000018964 -0.000009788 0.000032202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131448 RMS 0.000048397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098218 RMS 0.000024947 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.73D-06 DEPred=-3.21D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1275D-01 Trust test= 1.16D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00299 0.01175 0.01321 0.01557 0.01789 Eigenvalues --- 0.02027 0.02093 0.02938 0.02970 0.02999 Eigenvalues --- 0.03059 0.04936 0.05117 0.05434 0.07324 Eigenvalues --- 0.08083 0.08218 0.10616 0.11809 0.12525 Eigenvalues --- 0.14160 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.18120 0.20766 0.21822 Eigenvalues --- 0.25002 0.25068 0.28110 0.29074 0.30092 Eigenvalues --- 0.31341 0.32310 0.32811 0.33168 0.34405 Eigenvalues --- 0.35540 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37380 0.51664 0.58148 0.59127 Eigenvalues --- 0.93689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.89556515D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19395 -0.19558 0.00162 Iteration 1 RMS(Cart)= 0.00270275 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82310 0.00000 0.00009 0.00002 0.00011 2.82321 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53821 R3 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R4 2.84756 -0.00008 -0.00002 -0.00022 -0.00024 2.84731 R5 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R6 3.55371 0.00006 -0.00002 0.00014 0.00012 3.55384 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R9 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R10 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R11 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84932 R12 2.09395 -0.00002 0.00000 -0.00007 -0.00008 2.09387 R13 2.73403 -0.00010 0.00002 -0.00022 -0.00020 2.73382 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R16 2.04055 0.00000 0.00000 -0.00001 -0.00002 2.04053 R17 2.04362 -0.00001 0.00000 -0.00002 -0.00002 2.04360 R18 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 R19 2.75190 0.00009 0.00000 0.00008 0.00008 2.75199 R20 2.04387 0.00000 -0.00001 0.00000 -0.00001 2.04386 A1 2.02673 -0.00001 -0.00001 0.00010 0.00009 2.02682 A2 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A3 2.18576 0.00001 -0.00001 -0.00001 -0.00001 2.18575 A4 1.93944 0.00002 0.00010 0.00035 0.00045 1.93989 A5 1.97888 0.00000 0.00007 -0.00011 -0.00005 1.97884 A6 1.82080 0.00001 -0.00035 0.00008 -0.00028 1.82052 A7 1.98304 -0.00002 -0.00008 -0.00005 -0.00013 1.98291 A8 1.80016 -0.00003 0.00023 -0.00062 -0.00040 1.79977 A9 1.92581 0.00002 0.00003 0.00032 0.00036 1.92617 A10 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A11 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A12 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A13 1.95397 -0.00001 -0.00009 -0.00006 -0.00016 1.95381 A14 2.19302 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A15 2.13618 0.00004 0.00004 0.00015 0.00020 2.13637 A16 1.89278 -0.00002 -0.00036 -0.00044 -0.00081 1.89197 A17 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A18 1.85222 -0.00003 0.00009 0.00007 0.00016 1.85238 A19 2.00622 0.00000 0.00006 0.00009 0.00015 2.00637 A20 1.90200 0.00003 0.00022 0.00015 0.00037 1.90237 A21 1.80305 0.00000 -0.00002 -0.00010 -0.00013 1.80293 A22 2.00919 0.00001 0.00000 -0.00002 -0.00002 2.00917 A23 2.19461 0.00000 -0.00001 0.00004 0.00003 2.19464 A24 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A25 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A26 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.04267 0.00004 0.00010 0.00032 0.00042 2.04308 A29 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68771 A30 1.86117 0.00002 -0.00007 0.00019 0.00012 1.86128 A31 1.94587 0.00004 -0.00010 0.00060 0.00051 1.94638 A32 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A33 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A34 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 D1 0.88605 -0.00001 -0.00007 -0.00027 -0.00034 0.88571 D2 -3.13837 -0.00001 -0.00004 -0.00012 -0.00016 -3.13854 D3 -1.04253 0.00002 -0.00020 0.00026 0.00007 -1.04246 D4 -2.29357 0.00000 -0.00003 -0.00022 -0.00025 -2.29382 D5 -0.03481 -0.00001 0.00000 -0.00007 -0.00007 -0.03489 D6 2.06103 0.00002 -0.00016 0.00031 0.00016 2.06119 D7 -0.00162 0.00001 -0.00016 -0.00030 -0.00046 -0.00207 D8 3.10870 0.00001 -0.00024 0.00024 0.00000 3.10870 D9 -3.10233 0.00001 -0.00020 -0.00036 -0.00055 -3.10288 D10 0.00799 0.00000 -0.00029 0.00019 -0.00010 0.00789 D11 -0.79407 0.00002 0.00094 0.00179 0.00274 -0.79133 D12 2.35710 0.00002 0.00138 0.00237 0.00376 2.36086 D13 -3.05063 0.00001 0.00084 0.00168 0.00251 -3.04811 D14 0.10055 0.00002 0.00128 0.00226 0.00353 0.10408 D15 1.14773 0.00002 0.00069 0.00171 0.00240 1.15013 D16 -1.98428 0.00002 0.00113 0.00229 0.00342 -1.98086 D17 1.00738 -0.00001 0.00099 0.00009 0.00107 1.00846 D18 -0.99705 -0.00004 0.00114 -0.00053 0.00061 -0.99644 D19 -1.02072 -0.00002 0.00092 -0.00008 0.00084 -1.01987 D20 -3.02515 -0.00006 0.00108 -0.00070 0.00038 -3.02477 D21 3.13854 0.00001 0.00087 0.00017 0.00104 3.13958 D22 1.13411 -0.00003 0.00103 -0.00045 0.00058 1.13469 D23 -0.10254 -0.00002 -0.00141 -0.00230 -0.00371 -0.10625 D24 3.03240 -0.00002 -0.00216 -0.00218 -0.00434 3.02806 D25 3.02921 -0.00003 -0.00186 -0.00290 -0.00476 3.02445 D26 -0.11904 -0.00002 -0.00261 -0.00278 -0.00539 -0.12443 D27 3.13123 0.00002 -0.00046 0.00056 0.00010 3.13133 D28 -0.01672 -0.00004 -0.00013 -0.00163 -0.00176 -0.01848 D29 0.00041 0.00002 0.00004 0.00121 0.00125 0.00166 D30 3.13565 -0.00003 0.00037 -0.00097 -0.00061 3.13504 D31 0.94275 0.00001 0.00112 0.00160 0.00272 0.94546 D32 -3.07497 0.00001 0.00093 0.00156 0.00249 -3.07249 D33 -1.09849 0.00000 0.00099 0.00161 0.00260 -1.09589 D34 -2.19244 0.00000 0.00184 0.00149 0.00333 -2.18911 D35 0.07302 0.00001 0.00165 0.00144 0.00310 0.07612 D36 2.04951 -0.00001 0.00171 0.00150 0.00321 2.05272 D37 3.14012 -0.00002 0.00030 -0.00057 -0.00027 3.13985 D38 -0.00082 -0.00001 0.00040 -0.00040 0.00000 -0.00081 D39 -0.00878 -0.00001 -0.00053 -0.00044 -0.00097 -0.00974 D40 3.13347 0.00000 -0.00043 -0.00027 -0.00070 3.13277 D41 -0.91241 0.00000 -0.00024 -0.00007 -0.00031 -0.91272 D42 2.25824 0.00001 -0.00016 -0.00058 -0.00074 2.25750 D43 3.11012 -0.00001 -0.00006 -0.00013 -0.00018 3.10994 D44 -0.00241 -0.00001 0.00003 -0.00063 -0.00060 -0.00302 D45 1.09658 -0.00003 -0.00021 -0.00015 -0.00036 1.09623 D46 -2.01595 -0.00002 -0.00013 -0.00065 -0.00078 -2.01673 D47 1.10880 0.00000 0.00098 0.00012 0.00109 1.10990 D48 -0.92624 0.00003 0.00124 0.00052 0.00177 -0.92447 D49 -3.06709 0.00001 0.00107 0.00040 0.00148 -3.06561 D50 -0.06711 -0.00001 -0.00146 -0.00049 -0.00195 -0.06906 D51 1.86786 0.00001 -0.00161 -0.00021 -0.00182 1.86604 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011481 0.001800 NO RMS Displacement 0.002703 0.001200 NO Predicted change in Energy=-5.799557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474256 -0.345765 1.712969 2 6 0 0.302065 0.860990 0.849222 3 6 0 -1.100951 0.945194 0.306359 4 6 0 -1.590610 -0.356096 -0.216162 5 6 0 -0.494758 -1.423792 -0.209441 6 6 0 0.073676 -1.513678 1.184203 7 1 0 -2.803433 2.162718 -0.096867 8 1 0 0.936665 -0.225724 2.685788 9 1 0 0.648517 1.794903 1.326764 10 6 0 -1.800141 2.083437 0.297004 11 1 0 -0.795236 -2.392691 -0.655174 12 1 0 0.152499 -2.480819 1.658196 13 1 0 -3.146641 -1.569311 -1.016502 14 8 0 0.534639 -0.948969 -1.108196 15 16 0 1.330065 0.487986 -0.680737 16 8 0 2.686960 0.230404 -0.218928 17 6 0 -2.829037 -0.606268 -0.640791 18 1 0 -3.620024 0.131353 -0.646530 19 1 0 -1.427435 3.018562 0.687648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493976 0.000000 3 C 2.475157 1.506733 0.000000 4 C 2.825831 2.489690 1.485311 0.000000 5 C 2.407652 2.641196 2.499122 1.530003 0.000000 6 C 1.343160 2.409029 2.862937 2.463913 1.507793 7 H 4.506799 3.497670 2.131525 2.798142 4.266814 8 H 1.083793 2.226351 3.344340 3.850380 3.444806 9 H 2.182196 1.104658 2.196331 3.467146 3.745263 10 C 3.616470 2.493710 1.335871 2.501712 3.776395 11 H 3.377813 3.748828 3.487045 2.230038 1.108031 12 H 2.159858 3.441583 3.890522 3.326574 2.241498 13 H 4.696591 4.613118 3.501077 2.129241 2.775789 14 O 2.885563 2.676102 2.874713 2.379896 1.446677 15 S 2.675328 1.880609 2.663313 3.075491 2.684584 16 O 2.993369 2.688179 3.890388 4.317591 3.586054 17 C 4.064455 3.765207 2.508069 1.332891 2.510631 18 H 4.749527 4.260566 2.813550 2.131043 3.518069 19 H 3.998301 2.769909 2.133267 3.497401 4.627004 6 7 8 9 10 6 C 0.000000 7 H 4.840949 0.000000 8 H 2.158317 5.237953 0.000000 9 H 3.361172 3.752062 2.452124 0.000000 10 C 4.151813 1.080747 4.304488 2.671999 0.000000 11 H 2.216073 5.009622 4.342494 4.852674 4.685317 12 H 1.079928 5.777561 2.599292 4.317138 5.147628 13 H 3.900851 3.858958 5.673232 5.586774 4.108640 14 O 2.405509 4.674196 3.883172 3.670263 4.076919 15 S 3.010510 4.497937 3.463760 2.490502 3.646866 16 O 3.440909 5.821783 3.421836 2.998678 4.882007 17 C 3.546793 2.822019 5.038993 4.661574 3.028630 18 H 4.438596 2.257298 5.656436 4.988159 2.830700 19 H 4.800115 1.800361 4.484075 2.493068 1.079802 11 12 13 14 15 11 H 0.000000 12 H 2.501529 0.000000 13 H 2.517463 4.343867 0.000000 14 O 2.014480 3.185203 3.734307 0.000000 15 S 3.579924 3.958670 4.938229 1.697134 0.000000 16 O 4.381396 4.159065 6.156785 2.610403 1.456289 17 C 2.707003 4.205811 1.081426 3.413243 4.300828 18 H 3.788179 5.134894 1.803671 4.317575 4.963037 19 H 5.611106 5.803564 5.187328 4.776619 3.984985 16 17 18 19 16 O 0.000000 17 C 5.595017 0.000000 18 H 6.322239 1.081563 0.000000 19 H 5.052124 4.107144 3.863088 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 0.541503 -0.120477 1.716387 2 6 0 0.333769 0.963147 0.709129 3 6 0 -1.072062 0.939639 0.167529 4 6 0 -1.525805 -0.429996 -0.185127 5 6 0 -0.400279 -1.457604 -0.050510 6 6 0 0.173033 -1.356154 1.340338 7 1 0 -2.808932 2.049270 -0.375985 8 1 0 1.002138 0.133430 2.663992 9 1 0 0.654635 1.958836 1.063978 10 6 0 -1.803078 2.047883 0.019328 11 1 0 -0.674146 -2.482724 -0.369664 12 1 0 0.279963 -2.253634 1.931388 13 1 0 -3.048490 -1.776714 -0.818726 14 8 0 0.613663 -1.070909 -1.007204 15 16 0 1.369052 0.429823 -0.767503 16 8 0 2.733518 0.269943 -0.284338 17 6 0 -2.757469 -0.765712 -0.568400 18 1 0 -3.568945 -0.056863 -0.662305 19 1 0 -1.456163 3.034600 0.287673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654193 0.9798856 0.8638769 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 351.2295271463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001196 0.000029 0.000330 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876719453E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9990 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 0.000019377 0.000025440 -0.000002388 2 6 -0.000007377 -0.000019316 0.000076093 3 6 0.000023349 0.000001751 0.000012526 4 6 -0.000005669 -0.000001835 -0.000024527 5 6 0.000035551 -0.000029835 -0.000052563 6 6 -0.000016655 -0.000000762 0.000028523 7 1 0.000003337 0.000003709 -0.000018721 8 1 0.000005488 0.000005185 -0.000001552 9 1 -0.000004476 -0.000012795 0.000024466 10 6 -0.000003532 0.000009453 0.000001648 11 1 0.000004037 0.000008673 -0.000004354 12 1 -0.000003886 -0.000003155 0.000004573 13 1 -0.000000839 0.000001350 -0.000004037 14 8 -0.000026397 0.000046303 0.000052931 15 16 -0.000033179 -0.000073859 -0.000086571 16 8 0.000033874 0.000039128 0.000000871 17 6 -0.000016793 -0.000001348 -0.000005278 18 1 -0.000008130 0.000001411 0.000008962 19 1 0.000001919 0.000000501 -0.000010603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086571 RMS 0.000026172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055680 RMS 0.000016050 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.60D-07 DEPred=-5.80D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.49D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00233 0.01177 0.01323 0.01475 0.01773 Eigenvalues --- 0.01990 0.02111 0.02929 0.02961 0.02999 Eigenvalues --- 0.03473 0.04937 0.05121 0.05348 0.07045 Eigenvalues --- 0.08082 0.08178 0.10612 0.11780 0.12536 Eigenvalues --- 0.14162 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17970 0.21023 0.21558 Eigenvalues --- 0.24946 0.25040 0.28056 0.29032 0.30764 Eigenvalues --- 0.31250 0.32017 0.32808 0.33168 0.34255 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37149 0.51984 0.58136 0.59429 Eigenvalues --- 0.93444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.96186700D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46058 -0.33369 -0.31525 0.18836 Iteration 1 RMS(Cart)= 0.00201331 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82321 -0.00002 0.00012 -0.00017 -0.00006 2.82315 R2 2.53821 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04807 0.00000 -0.00001 0.00001 -0.00001 2.04807 R4 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R5 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R6 3.55384 0.00006 0.00013 0.00016 0.00028 3.55412 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.52443 0.00001 0.00001 0.00003 0.00004 2.52446 R9 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89140 R10 2.51880 0.00002 0.00001 -0.00001 -0.00001 2.51879 R11 2.84932 0.00004 0.00001 0.00005 0.00006 2.84938 R12 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R13 2.73382 -0.00004 -0.00011 -0.00006 -0.00016 2.73366 R14 2.04077 0.00000 0.00000 0.00002 0.00001 2.04078 R15 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R16 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 A1 2.02682 -0.00001 0.00005 0.00003 0.00008 2.02690 A2 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A3 2.18575 0.00001 -0.00001 0.00004 0.00003 2.18577 A4 1.93989 0.00002 0.00022 0.00024 0.00047 1.94035 A5 1.97884 -0.00001 0.00000 -0.00022 -0.00022 1.97862 A6 1.82052 0.00002 -0.00005 0.00017 0.00013 1.82065 A7 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A8 1.79977 -0.00004 -0.00027 -0.00053 -0.00080 1.79897 A9 1.92617 0.00001 0.00021 0.00012 0.00032 1.92649 A10 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A11 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A12 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A13 1.95381 -0.00002 -0.00007 -0.00009 -0.00015 1.95366 A14 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A15 2.13637 0.00002 0.00010 0.00006 0.00016 2.13654 A16 1.89197 0.00001 -0.00041 -0.00003 -0.00044 1.89153 A17 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A18 1.85238 -0.00002 -0.00003 0.00009 0.00006 1.85244 A19 2.00637 0.00000 0.00007 0.00007 0.00014 2.00651 A20 1.90237 0.00001 0.00028 -0.00011 0.00018 1.90255 A21 1.80293 0.00000 -0.00010 0.00005 -0.00005 1.80287 A22 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A23 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A24 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A25 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A26 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.04308 0.00003 0.00023 0.00017 0.00040 2.04349 A29 1.68771 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A30 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A31 1.94638 0.00003 0.00038 0.00032 0.00070 1.94708 A32 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A33 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A34 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 D1 0.88571 -0.00001 -0.00052 -0.00017 -0.00069 0.88502 D2 -3.13854 -0.00001 -0.00049 0.00011 -0.00039 -3.13892 D3 -1.04246 0.00002 -0.00027 0.00025 -0.00003 -1.04249 D4 -2.29382 -0.00001 -0.00001 -0.00052 -0.00052 -2.29435 D5 -0.03489 -0.00001 0.00002 -0.00024 -0.00022 -0.03511 D6 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D7 -0.00207 0.00001 0.00046 -0.00025 0.00021 -0.00187 D8 3.10870 0.00000 0.00015 0.00007 0.00022 3.10892 D9 -3.10288 0.00001 -0.00009 0.00013 0.00003 -3.10285 D10 0.00789 0.00000 -0.00040 0.00045 0.00004 0.00793 D11 -0.79133 0.00000 0.00095 0.00085 0.00181 -0.78952 D12 2.36086 0.00001 0.00218 0.00108 0.00326 2.36412 D13 -3.04811 0.00000 0.00087 0.00078 0.00165 -3.04646 D14 0.10408 0.00001 0.00209 0.00101 0.00310 0.10718 D15 1.15013 0.00001 0.00085 0.00088 0.00174 1.15187 D16 -1.98086 0.00002 0.00208 0.00111 0.00319 -1.97767 D17 1.00846 0.00000 0.00016 -0.00019 -0.00003 1.00842 D18 -0.99644 -0.00003 -0.00024 -0.00048 -0.00073 -0.99716 D19 -1.01987 -0.00002 0.00004 -0.00032 -0.00028 -1.02015 D20 -3.02477 -0.00004 -0.00036 -0.00061 -0.00097 -3.02574 D21 3.13958 0.00000 0.00024 -0.00028 -0.00004 3.13954 D22 1.13469 -0.00002 -0.00016 -0.00057 -0.00073 1.13395 D23 -0.10625 -0.00001 -0.00117 -0.00104 -0.00222 -0.10846 D24 3.02806 -0.00001 -0.00153 -0.00121 -0.00275 3.02531 D25 3.02445 -0.00002 -0.00243 -0.00127 -0.00370 3.02075 D26 -0.12443 -0.00002 -0.00279 -0.00144 -0.00424 -0.12866 D27 3.13133 -0.00002 -0.00051 -0.00081 -0.00132 3.13001 D28 -0.01848 0.00000 -0.00118 0.00036 -0.00082 -0.01930 D29 0.00166 -0.00001 0.00087 -0.00056 0.00031 0.00197 D30 3.13504 0.00001 0.00020 0.00061 0.00081 3.13584 D31 0.94546 -0.00001 0.00096 0.00061 0.00157 0.94703 D32 -3.07249 0.00000 0.00088 0.00062 0.00150 -3.07099 D33 -1.09589 -0.00001 0.00085 0.00070 0.00155 -1.09434 D34 -2.18911 -0.00001 0.00131 0.00077 0.00209 -2.18703 D35 0.07612 0.00000 0.00123 0.00079 0.00201 0.07813 D36 2.05272 -0.00001 0.00120 0.00087 0.00207 2.05479 D37 3.13985 0.00000 -0.00023 0.00021 -0.00002 3.13983 D38 -0.00081 -0.00001 0.00011 -0.00040 -0.00029 -0.00110 D39 -0.00974 0.00000 -0.00063 0.00002 -0.00061 -0.01035 D40 3.13277 -0.00001 -0.00029 -0.00059 -0.00087 3.13190 D41 -0.91272 0.00000 -0.00053 0.00007 -0.00046 -0.91318 D42 2.25750 0.00000 -0.00024 -0.00023 -0.00047 2.25704 D43 3.10994 -0.00001 -0.00052 0.00013 -0.00039 3.10956 D44 -0.00302 0.00000 -0.00023 -0.00017 -0.00040 -0.00341 D45 1.09623 -0.00002 -0.00063 0.00010 -0.00053 1.09570 D46 -2.01673 -0.00001 -0.00034 -0.00020 -0.00053 -2.01727 D47 1.10990 0.00001 0.00015 -0.00017 -0.00002 1.10988 D48 -0.92447 0.00001 0.00050 -0.00012 0.00038 -0.92409 D49 -3.06561 0.00000 0.00033 -0.00017 0.00016 -3.06545 D50 -0.06906 0.00001 -0.00039 0.00022 -0.00017 -0.06924 D51 1.86604 0.00001 -0.00018 0.00018 0.00000 1.86605 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008555 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-2.850359D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473913 -0.346909 1.713222 2 6 0 0.301605 0.860585 0.850583 3 6 0 -1.100915 0.945115 0.306540 4 6 0 -1.590800 -0.356257 -0.215687 5 6 0 -0.494436 -1.423523 -0.210329 6 6 0 0.073631 -1.514459 1.183432 7 1 0 -2.801568 2.163628 -0.101394 8 1 0 0.936064 -0.227546 2.686244 9 1 0 0.647540 1.794044 1.329363 10 6 0 -1.799077 2.083985 0.294464 11 1 0 -0.794351 -2.392042 -0.657189 12 1 0 0.152433 -2.481970 1.656685 13 1 0 -3.147560 -1.569881 -1.013988 14 8 0 0.534728 -0.947221 -1.108430 15 16 0 1.329898 0.489378 -0.679800 16 8 0 2.687097 0.232623 -0.218347 17 6 0 -2.829791 -0.606847 -0.638413 18 1 0 -3.621189 0.130356 -0.642358 19 1 0 -1.426146 3.019377 0.684226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493947 0.000000 3 C 2.475514 1.506716 0.000000 4 C 2.825565 2.489746 1.485354 0.000000 5 C 2.407664 2.641280 2.499083 1.530065 0.000000 6 C 1.343160 2.409065 2.863216 2.463594 1.507825 7 H 4.508260 3.497695 2.131526 2.798007 4.266425 8 H 1.083790 2.226256 3.344759 3.850040 3.444825 9 H 2.182011 1.104648 2.196348 3.467152 3.745329 10 C 3.617818 2.493761 1.335889 2.501682 3.776177 11 H 3.377856 3.748877 3.487029 2.230174 1.108000 12 H 2.159868 3.441616 3.890847 3.326153 2.241537 13 H 4.695573 4.613083 3.501108 2.129242 2.776033 14 O 2.885445 2.675862 2.873743 2.379937 1.446591 15 S 2.675564 1.880759 2.662595 3.075870 2.684731 16 O 2.994161 2.688405 3.890012 4.318240 3.586786 17 C 4.063523 3.765117 2.508093 1.332888 2.510797 18 H 4.748305 4.260331 2.813542 2.131037 3.518207 19 H 4.000118 2.770051 2.133304 3.497408 4.626843 6 7 8 9 10 6 C 0.000000 7 H 4.842094 0.000000 8 H 2.158328 5.240089 0.000000 9 H 3.361080 3.752334 2.451774 0.000000 10 C 4.152842 1.080757 4.306365 2.672269 0.000000 11 H 2.216174 5.009188 4.342571 4.852706 4.685076 12 H 1.079933 5.779148 2.599326 4.317009 5.148979 13 H 3.899717 3.858968 5.671822 5.586598 4.108673 14 O 2.405618 4.671442 3.883111 3.670162 4.074673 15 S 3.010847 4.495184 3.464006 2.490884 3.644509 16 O 3.442018 5.819614 3.422648 2.998872 4.880192 17 C 3.545805 2.822183 5.037745 4.661357 3.028730 18 H 4.437411 2.258011 5.654754 4.987744 2.830970 19 H 4.801480 1.800359 4.486716 2.493555 1.079792 11 12 13 14 15 11 H 0.000000 12 H 2.501699 0.000000 13 H 2.518104 4.342160 0.000000 14 O 2.014343 3.185509 3.735756 0.000000 15 S 3.579878 3.959103 4.939621 1.697007 0.000000 16 O 4.382001 4.160442 6.158352 2.610933 1.456315 17 C 2.707451 4.204429 1.081420 3.414199 4.301910 18 H 3.788631 5.133232 1.803674 4.318569 4.964228 19 H 5.610884 5.805378 5.187340 4.774153 3.982115 16 17 18 19 16 O 0.000000 17 C 5.596179 0.000000 18 H 6.323347 1.081571 0.000000 19 H 5.049694 4.107200 3.863222 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 0.541172 -0.125974 1.716360 2 6 0 0.334308 0.960723 0.712282 3 6 0 -1.071077 0.939831 0.169467 4 6 0 -1.526364 -0.428714 -0.185602 5 6 0 -0.401319 -1.457394 -0.054480 6 6 0 0.171793 -1.360303 1.336797 7 1 0 -2.805109 2.052653 -0.376579 8 1 0 1.001840 0.124947 2.664741 9 1 0 0.655637 1.955083 1.070394 10 6 0 -1.800032 2.049380 0.020718 11 1 0 -0.675626 -2.481359 -0.376837 12 1 0 0.277871 -2.259521 1.925364 13 1 0 -3.051070 -1.772883 -0.819758 14 8 0 0.612691 -1.068219 -1.009966 15 16 0 1.369278 0.431092 -0.766090 16 8 0 2.733887 0.269729 -0.283745 17 6 0 -2.758908 -0.762681 -0.567560 18 1 0 -3.570105 -0.053075 -0.658191 19 1 0 -1.451948 3.035391 0.290111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654102 0.9799918 0.8638264 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 351.2281117768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001111 0.000001 0.000369 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880381378E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 0.9990 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 -0.000005291 0.000032258 -0.000013565 2 6 -0.000002846 -0.000022576 0.000067211 3 6 0.000006564 0.000014546 -0.000030908 4 6 0.000002136 -0.000010305 -0.000000102 5 6 -0.000018000 0.000017146 0.000000176 6 6 0.000006919 -0.000015586 0.000002847 7 1 -0.000000400 -0.000000752 0.000001154 8 1 0.000008424 -0.000001832 0.000002365 9 1 0.000000783 -0.000004624 0.000004110 10 6 0.000009121 -0.000007601 -0.000007654 11 1 -0.000007599 0.000001222 -0.000000978 12 1 -0.000001913 0.000000561 0.000000803 13 1 0.000000223 0.000000705 -0.000004821 14 8 0.000028473 0.000016794 0.000012629 15 16 0.000009793 -0.000033922 -0.000034358 16 8 -0.000027500 0.000019456 -0.000007765 17 6 -0.000006923 -0.000005123 0.000007328 18 1 -0.000001342 0.000002110 -0.000002634 19 1 -0.000000623 -0.000002476 0.000004161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067211 RMS 0.000015657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031519 RMS 0.000007776 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.66D-07 DEPred=-2.85D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01064 0.01189 0.01331 0.01757 Eigenvalues --- 0.01975 0.02135 0.02920 0.02959 0.03009 Eigenvalues --- 0.03583 0.04943 0.05122 0.05355 0.06863 Eigenvalues --- 0.08009 0.08244 0.10674 0.11613 0.12306 Eigenvalues --- 0.14078 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17902 0.20823 0.21305 Eigenvalues --- 0.24963 0.25044 0.28099 0.28828 0.30724 Eigenvalues --- 0.31343 0.32056 0.32816 0.33168 0.34149 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51972 0.58225 0.59374 Eigenvalues --- 0.94198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.85075993D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29441 -0.26572 -0.13214 0.11892 -0.01547 Iteration 1 RMS(Cart)= 0.00037838 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R4 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R5 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.52446 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R9 2.89140 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R10 2.51879 0.00001 -0.00001 0.00002 0.00001 2.51881 R11 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R12 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R13 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R14 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R15 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 A1 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A2 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A3 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A4 1.94035 0.00001 0.00010 0.00011 0.00021 1.94056 A5 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A6 1.82065 0.00001 0.00019 -0.00001 0.00019 1.82084 A7 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A8 1.79897 -0.00002 -0.00035 -0.00014 -0.00049 1.79848 A9 1.92649 0.00000 0.00009 -0.00001 0.00007 1.92656 A10 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A11 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A12 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A13 1.95366 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A14 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A15 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A16 1.89153 0.00001 0.00002 0.00001 0.00004 1.89156 A17 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A18 1.85244 0.00000 -0.00001 0.00009 0.00007 1.85252 A19 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A20 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A21 1.80287 0.00000 -0.00001 0.00003 0.00003 1.80290 A22 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A23 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A24 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A25 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A26 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.04349 0.00001 0.00008 -0.00001 0.00008 2.04356 A29 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A30 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A31 1.94708 0.00001 0.00026 0.00001 0.00027 1.94734 A32 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A33 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A34 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 D1 0.88502 -0.00001 -0.00015 -0.00021 -0.00036 0.88466 D2 -3.13892 0.00000 -0.00007 -0.00008 -0.00015 -3.13907 D3 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D4 -2.29435 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D5 -0.03511 0.00000 -0.00007 -0.00012 -0.00019 -0.03529 D6 2.06133 0.00000 0.00011 -0.00012 -0.00002 2.06131 D7 -0.00187 0.00000 0.00007 0.00015 0.00022 -0.00165 D8 3.10892 0.00000 0.00017 -0.00005 0.00012 3.10904 D9 -3.10285 0.00000 0.00008 0.00018 0.00026 -3.10259 D10 0.00793 0.00000 0.00018 -0.00001 0.00016 0.00809 D11 -0.78952 0.00001 0.00018 0.00022 0.00040 -0.78913 D12 2.36412 0.00000 0.00036 0.00012 0.00048 2.36460 D13 -3.04646 0.00000 0.00018 0.00008 0.00026 -3.04620 D14 0.10718 0.00000 0.00036 -0.00002 0.00035 0.10752 D15 1.15187 0.00001 0.00027 0.00018 0.00045 1.15232 D16 -1.97767 0.00001 0.00045 0.00008 0.00053 -1.97714 D17 1.00842 0.00000 -0.00043 -0.00010 -0.00052 1.00790 D18 -0.99716 -0.00001 -0.00071 -0.00009 -0.00079 -0.99796 D19 -1.02015 -0.00001 -0.00047 -0.00016 -0.00063 -1.02078 D20 -3.02574 -0.00001 -0.00075 -0.00015 -0.00090 -3.02664 D21 3.13954 0.00000 -0.00038 -0.00008 -0.00046 3.13908 D22 1.13395 -0.00001 -0.00066 -0.00007 -0.00073 1.13322 D23 -0.10846 -0.00001 -0.00012 -0.00019 -0.00032 -0.10878 D24 3.02531 -0.00001 0.00007 -0.00036 -0.00029 3.02501 D25 3.02075 0.00000 -0.00031 -0.00009 -0.00040 3.02035 D26 -0.12866 0.00000 -0.00012 -0.00026 -0.00038 -0.12904 D27 3.13001 0.00000 -0.00012 0.00008 -0.00004 3.12998 D28 -0.01930 0.00000 -0.00020 -0.00003 -0.00024 -0.01953 D29 0.00197 0.00000 0.00009 -0.00003 0.00006 0.00203 D30 3.13584 -0.00001 0.00001 -0.00015 -0.00014 3.13570 D31 0.94703 0.00000 0.00002 0.00014 0.00016 0.94720 D32 -3.07099 0.00000 0.00008 0.00008 0.00016 -3.07083 D33 -1.09434 0.00000 0.00008 0.00013 0.00021 -1.09412 D34 -2.18703 0.00000 -0.00016 0.00030 0.00014 -2.18689 D35 0.07813 0.00000 -0.00010 0.00024 0.00014 0.07827 D36 2.05479 0.00000 -0.00010 0.00029 0.00019 2.05498 D37 3.13983 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D38 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D39 -0.01035 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D40 3.13190 0.00000 -0.00007 0.00010 0.00003 3.13193 D41 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D42 2.25704 0.00000 -0.00009 0.00007 -0.00002 2.25702 D43 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D44 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D45 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09565 D46 -2.01727 0.00000 -0.00012 0.00015 0.00003 -2.01723 D47 1.10988 0.00000 -0.00042 -0.00016 -0.00057 1.10931 D48 -0.92409 -0.00001 -0.00041 -0.00019 -0.00061 -0.92470 D49 -3.06545 -0.00001 -0.00040 -0.00019 -0.00059 -3.06604 D50 -0.06924 0.00001 0.00056 0.00021 0.00077 -0.06847 D51 1.86605 0.00000 0.00067 0.00011 0.00079 1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002386 0.001800 NO RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-4.703319D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473925 -0.347157 1.713354 2 6 0 0.301529 0.860410 0.850923 3 6 0 -1.100863 0.945061 0.306561 4 6 0 -1.590835 -0.356318 -0.215589 5 6 0 -0.494485 -1.423588 -0.210238 6 6 0 0.073530 -1.514664 1.183537 7 1 0 -2.801204 2.163768 -0.102038 8 1 0 0.936273 -0.227912 2.686307 9 1 0 0.647457 1.793772 1.329887 10 6 0 -1.798822 2.084037 0.294082 11 1 0 -0.794443 -2.392048 -0.657195 12 1 0 0.152288 -2.482209 1.656728 13 1 0 -3.147646 -1.569853 -1.013956 14 8 0 0.534831 -0.947285 -1.108176 15 16 0 1.329492 0.489635 -0.679895 16 8 0 2.687021 0.233886 -0.218914 17 6 0 -2.829860 -0.606872 -0.638256 18 1 0 -3.621227 0.130373 -0.642204 19 1 0 -1.425886 3.019399 0.683906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475651 1.506718 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407639 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863308 2.463621 1.507828 7 H 4.508532 3.497689 2.131515 2.797985 4.266355 8 H 1.083800 2.226203 3.344993 3.850164 3.444805 9 H 2.181911 1.104643 2.196389 3.467179 3.745320 10 C 3.618067 2.493754 1.335877 2.501670 3.776118 11 H 3.377845 3.748875 3.486979 2.230125 1.107998 12 H 2.159885 3.441612 3.890954 3.326178 2.241552 13 H 4.695634 4.613108 3.501126 2.129253 2.776080 14 O 2.885290 2.675867 2.873666 2.380003 1.446599 15 S 2.675791 1.880848 2.662168 3.075635 2.684752 16 O 2.994840 2.688430 3.889725 4.318380 3.587377 17 C 4.063559 3.765125 2.508108 1.332895 2.510817 18 H 4.748364 4.260329 2.813558 2.131047 3.518225 19 H 4.000342 2.770034 2.133285 3.497393 4.626784 6 7 8 9 10 6 C 0.000000 7 H 4.842278 0.000000 8 H 2.158327 5.240585 0.000000 9 H 3.361035 3.752408 2.451631 0.000000 10 C 4.153008 1.080758 4.306808 2.672344 0.000000 11 H 2.216184 5.009067 4.342565 4.852696 4.684981 12 H 1.079933 5.779401 2.599331 4.316947 5.149197 13 H 3.899743 3.858957 5.671961 5.586625 4.108674 14 O 2.405549 4.671199 3.882880 3.670181 4.074454 15 S 3.011151 4.494363 3.464219 2.491018 3.643776 16 O 3.443055 5.818825 3.423256 2.998641 4.879448 17 C 3.545799 2.822197 5.037866 4.661374 3.028743 18 H 4.437422 2.258077 5.654924 4.987755 2.831006 19 H 4.801625 1.800364 4.487141 2.493633 1.079790 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 H 2.518104 4.342178 0.000000 14 O 2.014372 3.185440 3.735921 0.000000 15 S 3.579904 3.959479 4.939418 1.696953 0.000000 16 O 4.382717 4.161739 6.158645 2.611106 1.456295 17 C 2.707423 4.204408 1.081421 3.414360 4.301659 18 H 3.788608 5.133234 1.803677 4.318715 4.963881 19 H 5.610796 5.805575 5.187333 4.773945 3.981428 16 17 18 19 16 O 0.000000 17 C 5.596311 0.000000 18 H 6.323281 1.081576 0.000000 19 H 5.048779 4.107200 3.863232 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 0.541119 -0.127365 1.716508 2 6 0 0.334553 0.960021 0.713190 3 6 0 -1.070682 0.939922 0.169948 4 6 0 -1.526444 -0.428298 -0.185796 5 6 0 -0.401730 -1.457391 -0.055157 6 6 0 0.171279 -1.361346 1.336238 7 1 0 -2.804041 2.053672 -0.376301 8 1 0 1.002004 0.122796 2.664994 9 1 0 0.656153 1.954021 1.072041 10 6 0 -1.799095 2.049829 0.021327 11 1 0 -0.676369 -2.481057 -0.378175 12 1 0 0.277008 -2.260949 1.924278 13 1 0 -3.051567 -1.771596 -0.820832 14 8 0 0.612608 -1.067989 -1.010214 15 16 0 1.369112 0.431228 -0.765883 16 8 0 2.733944 0.270149 -0.284133 17 6 0 -2.759100 -0.761652 -0.567951 18 1 0 -3.570048 -0.051712 -0.658264 19 1 0 -1.450727 3.035569 0.291327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651822 0.9800484 0.8638628 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 351.2264894047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000264 -0.000001 0.000109 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) = -0.340880978728E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9990 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 -0.000005697 0.000017999 -0.000012814 2 6 -0.000003455 -0.000006826 0.000028622 3 6 -0.000000642 -0.000004561 -0.000006152 4 6 0.000001752 -0.000003768 -0.000004702 5 6 -0.000018906 0.000011654 0.000011621 6 6 0.000010294 -0.000009733 -0.000004467 7 1 0.000000955 0.000001182 -0.000002413 8 1 0.000003239 -0.000002473 0.000002353 9 1 0.000000429 -0.000000585 -0.000002411 10 6 -0.000006188 0.000001739 0.000005003 11 1 -0.000001496 -0.000000635 -0.000002759 12 1 -0.000000683 0.000002432 -0.000000749 13 1 -0.000000810 -0.000000906 0.000003286 14 8 0.000017034 0.000001764 -0.000000915 15 16 0.000019505 -0.000014777 -0.000003595 16 8 -0.000022941 0.000004456 -0.000007314 17 6 0.000005979 0.000001843 -0.000003725 18 1 0.000000217 -0.000000725 0.000001849 19 1 0.000001413 0.000001920 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028622 RMS 0.000008426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024483 RMS 0.000003859 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.97D-08 DEPred=-4.70D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.83D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00889 0.01199 0.01333 0.01770 Eigenvalues --- 0.01999 0.02102 0.02918 0.02965 0.03057 Eigenvalues --- 0.03794 0.04963 0.05106 0.05402 0.06870 Eigenvalues --- 0.07894 0.08243 0.10574 0.11799 0.12307 Eigenvalues --- 0.14182 0.15983 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.17804 0.20520 0.21316 Eigenvalues --- 0.24976 0.25050 0.28101 0.28684 0.30414 Eigenvalues --- 0.31442 0.32173 0.32817 0.33168 0.33897 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37456 0.51877 0.58397 0.59556 Eigenvalues --- 0.93883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.07868277D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11478 -0.08338 -0.07456 0.04229 0.00087 Iteration 1 RMS(Cart)= 0.00007040 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R4 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R5 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R10 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R11 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R12 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R13 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R19 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R20 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 A1 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A2 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A3 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A4 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A5 1.97855 0.00000 -0.00001 0.00003 0.00001 1.97856 A6 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A7 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A8 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A9 1.92656 0.00000 0.00000 0.00000 0.00000 1.92657 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A16 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A17 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A18 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A19 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A20 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A21 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A22 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A23 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A24 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A25 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A26 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A29 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A30 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A31 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 A32 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A33 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A34 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 D1 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D2 -3.13907 0.00000 -0.00002 0.00006 0.00003 -3.13904 D3 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D4 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D5 -0.03529 0.00000 -0.00003 -0.00001 -0.00004 -0.03533 D6 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D7 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D8 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D9 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D10 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D11 -0.78913 0.00000 -0.00002 0.00007 0.00005 -0.78908 D12 2.36460 0.00000 -0.00001 0.00008 0.00007 2.36467 D13 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D14 0.10752 0.00000 -0.00002 0.00002 -0.00001 0.10752 D15 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D16 -1.97714 0.00000 0.00001 0.00003 0.00004 -1.97710 D17 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00778 D18 -0.99796 0.00000 -0.00015 -0.00002 -0.00017 -0.99812 D19 -1.02078 0.00000 -0.00012 -0.00002 -0.00014 -1.02092 D20 -3.02664 0.00000 -0.00016 -0.00003 -0.00018 -3.02682 D21 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13898 D22 1.13322 0.00000 -0.00014 -0.00001 -0.00015 1.13308 D23 -0.10878 0.00000 0.00006 -0.00006 0.00001 -0.10877 D24 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D25 3.02035 0.00000 0.00005 -0.00007 -0.00002 3.02033 D26 -0.12904 0.00000 0.00007 -0.00015 -0.00009 -0.12913 D27 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D28 -0.01953 0.00000 0.00002 -0.00003 0.00000 -0.01954 D29 0.00203 0.00000 -0.00004 -0.00002 -0.00005 0.00198 D30 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D31 0.94720 0.00000 -0.00005 0.00000 -0.00006 0.94714 D32 -3.07083 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D33 -1.09412 0.00000 -0.00004 0.00002 -0.00002 -1.09414 D34 -2.18689 0.00000 -0.00007 0.00008 0.00001 -2.18688 D35 0.07827 0.00000 -0.00006 0.00012 0.00006 0.07833 D36 2.05498 0.00000 -0.00006 0.00011 0.00005 2.05502 D37 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13974 D38 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D39 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D40 3.13193 0.00000 0.00001 -0.00010 -0.00009 3.13183 D41 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D42 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D43 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D44 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D45 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D46 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D47 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D48 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D49 -3.06604 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D50 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D51 1.86684 0.00000 0.00018 0.00004 0.00021 1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000393 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-5.036295D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,11) 1.108 -DE/DX = 0.0 ! ! R13 R(5,14) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0798 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,15) 1.697 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5909 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.186 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3624 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,15) 103.0453 -DE/DX = 0.0 ! ! A9 A(9,2,15) 110.384 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5186 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,17) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,17) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3786 -DE/DX = 0.0 ! ! A17 A(4,5,11) 114.4751 -DE/DX = 0.0 ! ! A18 A(4,5,14) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,11) 114.9651 -DE/DX = 0.0 ! ! A20 A(6,5,14) 109.0028 -DE/DX = 0.0 ! ! A21 A(11,5,14) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,12) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4292 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.6929 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.8765 -DE/DX = 0.0 ! ! A28 A(5,14,15) 117.0874 -DE/DX = 0.0 ! ! A29 A(2,15,14) 96.6843 -DE/DX = 0.0 ! ! A30 A(2,15,16) 106.6462 -DE/DX = 0.0 ! ! A31 A(14,15,16) 111.5746 -DE/DX = 0.0 ! ! A32 A(4,17,13) 123.4164 -DE/DX = 0.0 ! ! A33 A(4,17,18) 123.5851 -DE/DX = 0.0 ! ! A34 A(13,17,18) 112.9984 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6874 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8557 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -59.7291 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -131.479 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -2.0221 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 118.1045 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.2136 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 135.4815 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -174.5346 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 6.1606 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 66.023 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -113.2819 -DE/DX = 0.0 ! ! D17 D(1,2,15,14) 57.7483 -DE/DX = 0.0 ! ! D18 D(1,2,15,16) -57.1787 -DE/DX = 0.0 ! ! D19 D(3,2,15,14) -58.4866 -DE/DX = 0.0 ! ! D20 D(3,2,15,16) -173.4137 -DE/DX = 0.0 ! ! D21 D(9,2,15,14) 179.8559 -DE/DX = 0.0 ! ! D22 D(9,2,15,16) 64.9289 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2326 -DE/DX = 0.0 ! ! D24 D(2,3,4,17) 173.3206 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 173.0532 -DE/DX = 0.0 ! ! D26 D(10,3,4,17) -7.3936 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 179.3345 -DE/DX = 0.0 ! ! D28 D(2,3,10,19) -1.1192 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 0.1163 -DE/DX = 0.0 ! ! D30 D(4,3,10,19) 179.6625 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2703 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -175.9454 -DE/DX = 0.0 ! ! D33 D(3,4,5,14) -62.6887 -DE/DX = 0.0 ! ! D34 D(17,4,5,6) -125.2996 -DE/DX = 0.0 ! ! D35 D(17,4,5,11) 4.4847 -DE/DX = 0.0 ! ! D36 D(17,4,5,14) 117.7414 -DE/DX = 0.0 ! ! D37 D(3,4,17,13) 179.8868 -DE/DX = 0.0 ! ! D38 D(3,4,17,18) -0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,17,13) -0.6042 -DE/DX = 0.0 ! ! D40 D(5,4,17,18) 179.4461 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3276 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) 129.3175 -DE/DX = 0.0 ! ! D43 D(11,5,6,1) 178.1604 -DE/DX = 0.0 ! ! D44 D(11,5,6,12) -0.1945 -DE/DX = 0.0 ! ! D45 D(14,5,6,1) 62.7759 -DE/DX = 0.0 ! ! D46 D(14,5,6,12) -115.579 -DE/DX = 0.0 ! ! D47 D(4,5,14,15) 63.5587 -DE/DX = 0.0 ! ! D48 D(6,5,14,15) -52.9813 -DE/DX = 0.0 ! ! D49 D(11,5,14,15) -175.6713 -DE/DX = 0.0 ! ! D50 D(5,14,15,2) -3.9231 -DE/DX = 0.0 ! ! D51 D(5,14,15,16) 106.9618 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473925 -0.347157 1.713354 2 6 0 0.301529 0.860410 0.850923 3 6 0 -1.100863 0.945061 0.306561 4 6 0 -1.590835 -0.356318 -0.215589 5 6 0 -0.494485 -1.423588 -0.210238 6 6 0 0.073530 -1.514664 1.183537 7 1 0 -2.801204 2.163768 -0.102038 8 1 0 0.936273 -0.227912 2.686307 9 1 0 0.647457 1.793772 1.329887 10 6 0 -1.798822 2.084037 0.294082 11 1 0 -0.794443 -2.392048 -0.657195 12 1 0 0.152288 -2.482209 1.656728 13 1 0 -3.147646 -1.569853 -1.013956 14 8 0 0.534831 -0.947285 -1.108176 15 16 0 1.329492 0.489635 -0.679895 16 8 0 2.687021 0.233886 -0.218914 17 6 0 -2.829860 -0.606872 -0.638256 18 1 0 -3.621227 0.130373 -0.642204 19 1 0 -1.425886 3.019399 0.683906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475651 1.506718 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407639 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863308 2.463621 1.507828 7 H 4.508532 3.497689 2.131515 2.797985 4.266355 8 H 1.083800 2.226203 3.344993 3.850164 3.444805 9 H 2.181911 1.104643 2.196389 3.467179 3.745320 10 C 3.618067 2.493754 1.335877 2.501670 3.776118 11 H 3.377845 3.748875 3.486979 2.230125 1.107998 12 H 2.159885 3.441612 3.890954 3.326178 2.241552 13 H 4.695634 4.613108 3.501126 2.129253 2.776080 14 O 2.885290 2.675867 2.873666 2.380003 1.446599 15 S 2.675791 1.880848 2.662168 3.075635 2.684752 16 O 2.994840 2.688430 3.889725 4.318380 3.587377 17 C 4.063559 3.765125 2.508108 1.332895 2.510817 18 H 4.748364 4.260329 2.813558 2.131047 3.518225 19 H 4.000342 2.770034 2.133285 3.497393 4.626784 6 7 8 9 10 6 C 0.000000 7 H 4.842278 0.000000 8 H 2.158327 5.240585 0.000000 9 H 3.361035 3.752408 2.451631 0.000000 10 C 4.153008 1.080758 4.306808 2.672344 0.000000 11 H 2.216184 5.009067 4.342565 4.852696 4.684981 12 H 1.079933 5.779401 2.599331 4.316947 5.149197 13 H 3.899743 3.858957 5.671961 5.586625 4.108674 14 O 2.405549 4.671199 3.882880 3.670181 4.074454 15 S 3.011151 4.494363 3.464219 2.491018 3.643776 16 O 3.443055 5.818825 3.423256 2.998641 4.879448 17 C 3.545799 2.822197 5.037866 4.661374 3.028743 18 H 4.437422 2.258077 5.654924 4.987755 2.831006 19 H 4.801625 1.800364 4.487141 2.493633 1.079790 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 H 2.518104 4.342178 0.000000 14 O 2.014372 3.185440 3.735921 0.000000 15 S 3.579904 3.959479 4.939418 1.696953 0.000000 16 O 4.382717 4.161739 6.158645 2.611106 1.456295 17 C 2.707423 4.204408 1.081421 3.414360 4.301659 18 H 3.788608 5.133234 1.803677 4.318715 4.963881 19 H 5.610796 5.805575 5.187333 4.773945 3.981428 16 17 18 19 16 O 0.000000 17 C 5.596311 0.000000 18 H 6.323281 1.081576 0.000000 19 H 5.048779 4.107200 3.863232 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 0.541119 -0.127365 1.716508 2 6 0 0.334553 0.960021 0.713190 3 6 0 -1.070682 0.939922 0.169948 4 6 0 -1.526444 -0.428298 -0.185796 5 6 0 -0.401730 -1.457391 -0.055157 6 6 0 0.171279 -1.361346 1.336238 7 1 0 -2.804041 2.053672 -0.376301 8 1 0 1.002004 0.122796 2.664994 9 1 0 0.656153 1.954021 1.072041 10 6 0 -1.799095 2.049829 0.021327 11 1 0 -0.676369 -2.481057 -0.378175 12 1 0 0.277008 -2.260949 1.924278 13 1 0 -3.051567 -1.771596 -0.820832 14 8 0 0.612608 -1.067989 -1.010214 15 16 0 1.369112 0.431228 -0.765883 16 8 0 2.733944 0.270149 -0.284133 17 6 0 -2.759100 -0.761652 -0.567951 18 1 0 -3.570048 -0.051712 -0.658264 19 1 0 -1.450727 3.035569 0.291327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651822 0.9800484 0.8638628 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850706 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841006 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572709 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812493 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659602 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838194 Mulliken charges: 1 1 C -0.062008 2 C -0.422856 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.165137 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 H 0.149294 12 H 0.169317 13 H 0.158994 14 O -0.572709 15 S 1.187507 16 O -0.659602 17 C -0.320848 18 H 0.159421 19 H 0.161806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092392 2 C -0.241346 3 C 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 14 O -0.572709 15 S 1.187507 16 O -0.659602 17 C -0.002433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264894047D+02 E-N=-6.304228016079D+02 KE=-3.450288728194D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C8H8O2S1|MEA15|03-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,0.4739246341,-0.3471566432,1.713354023|C,0.3015291 779,0.8604101692,0.8509231381|C,-1.100863253,0.945061499,0.3065613488| C,-1.5908351907,-0.3563176986,-0.2155885821|C,-0.4944849564,-1.4235882 578,-0.2102377618|C,0.0735304807,-1.514663816,1.1835368438|H,-2.801203 8286,2.1637681245,-0.102037618|H,0.9362731025,-0.2279120808,2.68630711 55|H,0.6474567293,1.793771727,1.3298867554|C,-1.7988218485,2.084036774 4,0.294082195|H,-0.7944425922,-2.3920484327,-0.6571946156|H,0.15228804 09,-2.4822088434,1.6567281945|H,-3.1476456161,-1.5698533106,-1.0139561 702|O,0.5348310637,-0.9472851068,-1.1081762181|S,1.3294924996,0.489634 588,-0.6798954989|O,2.6870210705,0.2338857147,-0.2189136231|C,-2.82986 01857,-0.6068716091,-0.6382560222|H,-3.6212272218,0.1303734945,-0.6422 04408|H,-1.4258861062,3.0193987078,0.6839059038||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0340881|RMSD=3.872e-009|RMSF=8.426e-006|Dipole=-1. 4273178,0.4474158,0.2622455|PG=C01 [X(C8H8O2S1)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 17:35:22 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4739246341,-0.3471566432,1.713354023 C,0,0.3015291779,0.8604101692,0.8509231381 C,0,-1.100863253,0.945061499,0.3065613488 C,0,-1.5908351907,-0.3563176986,-0.2155885821 C,0,-0.4944849564,-1.4235882578,-0.2102377618 C,0,0.0735304807,-1.514663816,1.1835368438 H,0,-2.8012038286,2.1637681245,-0.102037618 H,0,0.9362731025,-0.2279120808,2.6863071155 H,0,0.6474567293,1.793771727,1.3298867554 C,0,-1.7988218485,2.0840367744,0.294082195 H,0,-0.7944425922,-2.3920484327,-0.6571946156 H,0,0.1522880409,-2.4822088434,1.6567281945 H,0,-3.1476456161,-1.5698533106,-1.0139561702 O,0,0.5348310637,-0.9472851068,-1.1081762181 S,0,1.3294924996,0.489634588,-0.6798954989 O,0,2.6870210705,0.2338857147,-0.2189136231 C,0,-2.8298601857,-0.6068716091,-0.6382560222 H,0,-3.6212272218,0.1303734945,-0.642204408 H,0,-1.4258861062,3.0193987078,0.6839059038 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.8808 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.697 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1358 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5909 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2338 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.186 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.3624 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 104.3265 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.6192 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 103.0453 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 110.384 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6318 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.5186 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.8457 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9343 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 125.6478 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 122.4163 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3786 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 114.4751 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 106.1415 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 114.9651 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 109.0028 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 103.2986 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1134 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 125.7454 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 119.1182 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4292 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.6929 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 117.0874 calculate D2E/DX2 analytically ! ! A29 A(2,15,14) 96.6843 calculate D2E/DX2 analytically ! ! A30 A(2,15,16) 106.6462 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 111.5746 calculate D2E/DX2 analytically ! ! A32 A(4,17,13) 123.4164 calculate D2E/DX2 analytically ! ! A33 A(4,17,18) 123.5851 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 112.9984 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.6874 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8557 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -59.7291 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -131.479 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -2.0221 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,15) 118.1045 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 178.1348 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -177.7654 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,12) 0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -45.2136 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 135.4815 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -174.5346 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 6.1606 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 66.023 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,10) -113.2819 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,14) 57.7483 calculate D2E/DX2 analytically ! ! D18 D(1,2,15,16) -57.1787 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,14) -58.4866 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,16) -173.4137 calculate D2E/DX2 analytically ! ! D21 D(9,2,15,14) 179.8559 calculate D2E/DX2 analytically ! ! D22 D(9,2,15,16) 64.9289 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -6.2326 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,17) 173.3206 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 173.0532 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,17) -7.3936 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) 179.3345 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,19) -1.1192 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 0.1163 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,19) 179.6625 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 54.2703 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,11) -175.9454 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,14) -62.6887 calculate D2E/DX2 analytically ! ! D34 D(17,4,5,6) -125.2996 calculate D2E/DX2 analytically ! ! D35 D(17,4,5,11) 4.4847 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,14) 117.7414 calculate D2E/DX2 analytically ! ! D37 D(3,4,17,13) 179.8868 calculate D2E/DX2 analytically ! ! D38 D(3,4,17,18) -0.0629 calculate D2E/DX2 analytically ! ! D39 D(5,4,17,13) -0.6042 calculate D2E/DX2 analytically ! ! D40 D(5,4,17,18) 179.4461 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -52.3276 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,12) 129.3175 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,1) 178.1604 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,12) -0.1945 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,1) 62.7759 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,12) -115.579 calculate D2E/DX2 analytically ! ! D47 D(4,5,14,15) 63.5587 calculate D2E/DX2 analytically ! ! D48 D(6,5,14,15) -52.9813 calculate D2E/DX2 analytically ! ! D49 D(11,5,14,15) -175.6713 calculate D2E/DX2 analytically ! ! D50 D(5,14,15,2) -3.9231 calculate D2E/DX2 analytically ! ! D51 D(5,14,15,16) 106.9618 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 0.473925 -0.347157 1.713354 2 6 0 0.301529 0.860410 0.850923 3 6 0 -1.100863 0.945061 0.306561 4 6 0 -1.590835 -0.356318 -0.215589 5 6 0 -0.494485 -1.423588 -0.210238 6 6 0 0.073530 -1.514664 1.183537 7 1 0 -2.801204 2.163768 -0.102038 8 1 0 0.936273 -0.227912 2.686307 9 1 0 0.647457 1.793772 1.329887 10 6 0 -1.798822 2.084037 0.294082 11 1 0 -0.794443 -2.392048 -0.657195 12 1 0 0.152288 -2.482209 1.656728 13 1 0 -3.147646 -1.569853 -1.013956 14 8 0 0.534831 -0.947285 -1.108176 15 16 0 1.329492 0.489635 -0.679895 16 8 0 2.687021 0.233886 -0.218914 17 6 0 -2.829860 -0.606872 -0.638256 18 1 0 -3.621227 0.130373 -0.642204 19 1 0 -1.425886 3.019399 0.683906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475651 1.506718 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407639 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863308 2.463621 1.507828 7 H 4.508532 3.497689 2.131515 2.797985 4.266355 8 H 1.083800 2.226203 3.344993 3.850164 3.444805 9 H 2.181911 1.104643 2.196389 3.467179 3.745320 10 C 3.618067 2.493754 1.335877 2.501670 3.776118 11 H 3.377845 3.748875 3.486979 2.230125 1.107998 12 H 2.159885 3.441612 3.890954 3.326178 2.241552 13 H 4.695634 4.613108 3.501126 2.129253 2.776080 14 O 2.885290 2.675867 2.873666 2.380003 1.446599 15 S 2.675791 1.880848 2.662168 3.075635 2.684752 16 O 2.994840 2.688430 3.889725 4.318380 3.587377 17 C 4.063559 3.765125 2.508108 1.332895 2.510817 18 H 4.748364 4.260329 2.813558 2.131047 3.518225 19 H 4.000342 2.770034 2.133285 3.497393 4.626784 6 7 8 9 10 6 C 0.000000 7 H 4.842278 0.000000 8 H 2.158327 5.240585 0.000000 9 H 3.361035 3.752408 2.451631 0.000000 10 C 4.153008 1.080758 4.306808 2.672344 0.000000 11 H 2.216184 5.009067 4.342565 4.852696 4.684981 12 H 1.079933 5.779401 2.599331 4.316947 5.149197 13 H 3.899743 3.858957 5.671961 5.586625 4.108674 14 O 2.405549 4.671199 3.882880 3.670181 4.074454 15 S 3.011151 4.494363 3.464219 2.491018 3.643776 16 O 3.443055 5.818825 3.423256 2.998641 4.879448 17 C 3.545799 2.822197 5.037866 4.661374 3.028743 18 H 4.437422 2.258077 5.654924 4.987755 2.831006 19 H 4.801625 1.800364 4.487141 2.493633 1.079790 11 12 13 14 15 11 H 0.000000 12 H 2.501733 0.000000 13 H 2.518104 4.342178 0.000000 14 O 2.014372 3.185440 3.735921 0.000000 15 S 3.579904 3.959479 4.939418 1.696953 0.000000 16 O 4.382717 4.161739 6.158645 2.611106 1.456295 17 C 2.707423 4.204408 1.081421 3.414360 4.301659 18 H 3.788608 5.133234 1.803677 4.318715 4.963881 19 H 5.610796 5.805575 5.187333 4.773945 3.981428 16 17 18 19 16 O 0.000000 17 C 5.596311 0.000000 18 H 6.323281 1.081576 0.000000 19 H 5.048779 4.107200 3.863232 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 0.541119 -0.127365 1.716508 2 6 0 0.334553 0.960021 0.713190 3 6 0 -1.070682 0.939922 0.169948 4 6 0 -1.526444 -0.428298 -0.185796 5 6 0 -0.401730 -1.457391 -0.055157 6 6 0 0.171279 -1.361346 1.336238 7 1 0 -2.804041 2.053672 -0.376301 8 1 0 1.002004 0.122796 2.664994 9 1 0 0.656153 1.954021 1.072041 10 6 0 -1.799095 2.049829 0.021327 11 1 0 -0.676369 -2.481057 -0.378175 12 1 0 0.277008 -2.260949 1.924278 13 1 0 -3.051567 -1.771596 -0.820832 14 8 0 0.612608 -1.067989 -1.010214 15 16 0 1.369112 0.431228 -0.765883 16 8 0 2.733944 0.270149 -0.284133 17 6 0 -2.759100 -0.761652 -0.567951 18 1 0 -3.570048 -0.051712 -0.658264 19 1 0 -1.450727 3.035569 0.291327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651822 0.9800484 0.8638628 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 351.2264894047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod.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) = -0.340880978683E-01 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.834863 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850706 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841006 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572709 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812493 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659602 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838194 Mulliken charges: 1 1 C -0.062008 2 C -0.422856 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.165137 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 H 0.149294 12 H 0.169317 13 H 0.158994 14 O -0.572709 15 S 1.187507 16 O -0.659602 17 C -0.320848 18 H 0.159421 19 H 0.161806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092392 2 C -0.241346 3 C 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 14 O -0.572709 15 S 1.187507 16 O -0.659602 17 C -0.002433 APT charges: 1 1 C 0.005143 2 C -0.587318 3 C 0.227688 4 C -0.057781 5 C 0.368123 6 C -0.387702 7 H 0.186285 8 H 0.172483 9 H 0.174033 10 C -0.514758 11 H 0.105456 12 H 0.204253 13 H 0.206537 14 O -0.777550 15 S 1.476253 16 O -0.775103 17 C -0.411256 18 H 0.174688 19 H 0.210540 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177626 2 C -0.413285 3 C 0.227688 4 C -0.057781 5 C 0.473578 6 C -0.183449 10 C -0.117933 14 O -0.777550 15 S 1.476253 16 O -0.775103 17 C -0.030031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264894047D+02 E-N=-6.304228015602D+02 KE=-3.450288728168D+01 Exact polarizability: 118.140 7.060 107.593 5.891 8.024 57.159 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6198 -0.2298 -0.1796 0.6637 0.9575 1.2879 Low frequencies --- 61.5192 114.7519 173.0967 Diagonal vibrational polarizability: 21.1069260 26.0207088 22.2790935 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 -- 61.5192 114.7519 173.0967 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 2 6 0.02 0.02 -0.03 0.02 -0.11 0.15 -0.02 0.03 0.12 3 6 -0.01 0.01 0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 4 6 0.03 0.02 -0.04 0.02 0.00 0.01 0.01 -0.03 0.10 5 6 -0.01 -0.01 0.09 -0.03 -0.06 0.05 0.03 0.00 0.10 6 6 -0.02 0.06 0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 7 1 -0.13 -0.02 0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 8 1 0.04 0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 9 1 0.05 0.03 -0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 10 6 -0.09 -0.01 0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 11 1 -0.03 -0.02 0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 12 1 -0.04 0.09 0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 13 1 0.13 0.07 -0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 14 8 0.02 -0.10 0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 15 16 -0.03 -0.05 -0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 16 8 0.00 0.02 -0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 17 6 0.10 0.06 -0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 18 1 0.13 0.08 -0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 19 1 -0.11 -0.03 0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 4 5 6 A A A Frequencies -- 217.1314 288.5259 300.3964 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7619 10.7120 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.03 0.11 -0.08 0.02 0.02 -0.06 0.02 0.03 2 6 0.00 0.02 0.06 -0.03 0.04 0.03 0.03 -0.03 -0.04 3 6 0.01 0.01 -0.04 0.02 0.11 -0.03 0.00 -0.02 -0.01 4 6 0.04 0.00 -0.07 0.18 0.08 -0.10 -0.04 -0.01 0.02 5 6 0.07 0.04 -0.06 0.14 -0.01 -0.09 -0.01 0.01 0.03 6 6 -0.18 0.04 0.05 0.07 0.00 -0.06 -0.08 0.02 0.05 7 1 -0.06 -0.07 0.04 0.15 0.35 -0.01 0.16 0.34 0.16 8 1 -0.47 0.04 0.23 -0.22 0.03 0.08 -0.15 0.06 0.07 9 1 -0.05 0.02 0.10 0.08 0.01 0.03 0.05 -0.03 -0.06 10 6 -0.06 -0.03 0.05 0.12 0.19 0.07 0.19 0.11 0.08 11 1 0.13 0.03 -0.10 0.01 0.00 -0.02 0.04 0.00 0.03 12 1 -0.36 0.05 0.10 0.13 -0.01 -0.10 -0.20 0.04 0.10 13 1 0.09 -0.13 0.13 0.23 -0.10 0.16 0.27 -0.33 0.01 14 8 0.13 0.05 0.05 0.23 -0.23 -0.03 -0.12 0.09 -0.07 15 16 0.03 0.13 0.05 -0.20 0.03 -0.06 0.02 -0.01 -0.03 16 8 0.11 -0.29 -0.34 -0.29 -0.11 0.15 0.01 0.05 0.02 17 6 0.03 -0.10 0.08 0.16 -0.06 0.11 0.04 -0.25 -0.04 18 1 -0.04 -0.17 0.15 0.06 -0.16 0.22 -0.09 -0.42 -0.16 19 1 -0.13 -0.03 0.12 0.20 0.11 0.26 0.41 0.03 0.10 7 8 9 A A A Frequencies -- 349.0636 362.3153 394.3632 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 3 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 4 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 5 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 6 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 7 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 8 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 9 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 10 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 11 1 -0.09 0.05 -0.06 -0.21 0.10 0.00 0.09 -0.08 0.08 12 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 13 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 14 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 15 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 16 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 17 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 18 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 19 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 10 11 12 A A A Frequencies -- 445.7066 470.3735 529.7506 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1678 4.3070 20.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 -0.03 0.01 -0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 0.05 0.09 -0.12 3 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 0.03 0.02 -0.05 4 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 0.07 -0.04 0.13 5 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 -0.14 -0.04 6 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 -0.05 -0.02 -0.05 7 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 -0.21 -0.04 0.58 8 1 -0.28 0.06 0.05 0.21 0.01 0.03 -0.05 0.03 -0.17 9 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 0.01 0.08 -0.05 10 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 0.01 0.02 0.01 11 1 0.03 0.04 -0.11 0.05 -0.01 0.01 -0.05 -0.12 -0.04 12 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 -0.16 0.07 0.12 13 1 0.08 0.12 -0.53 0.02 0.06 -0.48 0.09 0.04 -0.06 14 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 -0.06 -0.05 -0.03 15 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 -0.05 0.03 0.14 16 8 0.02 -0.03 0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 17 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 0.10 0.02 0.01 18 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 0.15 0.06 -0.02 19 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 0.23 0.08 -0.51 13 14 15 A A A Frequencies -- 560.0042 609.5824 615.3925 Red. masses -- 2.6952 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6984 7.2852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.04 2 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 3 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 4 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 5 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 6 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 7 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 8 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 9 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 10 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 11 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 12 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 13 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 14 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 15 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 16 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 17 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 18 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 19 1 0.00 -0.01 -0.34 -0.14 -0.09 0.45 0.11 0.05 -0.29 16 17 18 A A A Frequencies -- 629.4945 699.5873 752.8092 Red. masses -- 2.6792 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3101 41.8992 4.2596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 0.06 0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 4 6 0.01 -0.03 0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 5 6 0.03 0.02 -0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 6 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 7 1 -0.10 -0.02 0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 8 1 0.11 -0.09 -0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 9 1 -0.02 0.06 0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 10 6 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 11 1 0.20 0.04 -0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 12 1 -0.02 0.02 -0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 13 1 -0.17 -0.06 0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 14 8 0.12 0.19 0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 15 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 16 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 17 6 0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 18 1 0.17 0.13 -0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 19 1 0.19 0.02 -0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 19 20 21 A A A Frequencies -- 819.6465 841.1119 860.3336 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8963 1.6618 0.8337 IR Inten -- 11.3630 4.8999 7.3607 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 3 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 4 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 5 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 6 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 7 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 8 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 9 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 10 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 11 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 12 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 13 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 14 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 15 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 17 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 18 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 19 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 22 23 24 A A A Frequencies -- 930.1072 947.8031 965.3816 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6675 4.3798 1.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 2 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 3 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 4 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 6 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 7 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 8 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 9 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 10 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 11 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 12 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 13 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 14 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 18 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 19 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 25 26 27 A A A Frequencies -- 1027.2293 1030.3092 1041.7786 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1049 35.1272 108.4682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.02 0.07 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.01 3 6 -0.03 -0.01 0.00 -0.02 -0.01 0.05 0.00 0.00 0.01 4 6 -0.01 -0.05 0.01 0.01 0.00 -0.02 -0.01 0.00 0.05 5 6 0.29 0.11 -0.15 -0.01 0.00 0.00 -0.02 -0.01 -0.01 6 6 -0.07 0.00 0.02 0.00 -0.01 0.00 0.01 -0.01 0.01 7 1 -0.01 -0.11 0.05 -0.24 -0.09 0.61 -0.07 -0.03 0.19 8 1 0.09 -0.07 -0.03 -0.02 0.00 0.01 -0.01 0.04 0.01 9 1 -0.17 0.07 0.10 0.06 0.02 -0.10 0.03 0.02 -0.08 10 6 0.03 0.03 -0.01 0.06 0.02 -0.15 0.02 0.00 -0.04 11 1 0.52 -0.07 0.03 -0.02 0.00 0.00 -0.06 0.03 -0.11 12 1 0.13 -0.27 -0.45 -0.01 0.00 0.01 0.00 0.01 0.04 13 1 0.18 -0.06 0.15 0.05 0.04 -0.20 -0.19 -0.10 0.62 14 8 -0.18 -0.08 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 15 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.07 -0.02 -0.01 -0.01 0.05 0.04 0.02 -0.15 18 1 -0.20 -0.16 -0.04 0.06 0.04 -0.20 -0.15 -0.10 0.63 19 1 -0.14 0.06 0.06 -0.24 -0.08 0.60 -0.07 -0.03 0.19 28 29 30 A A A Frequencies -- 1069.4484 1076.7635 1086.2636 Red. masses -- 1.7458 4.2553 1.6084 Frc consts -- 1.1764 2.9069 1.1182 IR Inten -- 36.4386 180.4271 53.6565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 2 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 3 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 4 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 5 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 6 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 7 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 8 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 9 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 10 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 11 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 12 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 13 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 14 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 15 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 16 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 17 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 18 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 19 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 31 32 33 A A A Frequencies -- 1115.4253 1146.6066 1192.4114 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1245 1.9937 3.3027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 4 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 5 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 6 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 7 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 8 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 9 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 10 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 11 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 12 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 13 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 14 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 15 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 18 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 19 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 34 35 36 A A A Frequencies -- 1198.2812 1230.0020 1262.9235 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0857 8.1100 42.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 4 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 5 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 6 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 7 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 8 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 9 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 10 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 11 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 12 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 13 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 14 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 15 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 18 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 19 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 37 38 39 A A A Frequencies -- 1311.2796 1313.6124 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5009 1.2595 IR Inten -- 13.9245 7.3879 18.6837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 3 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 4 6 0.03 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 5 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 6 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 7 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 8 1 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 9 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 10 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 11 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 12 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 13 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 14 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 18 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 19 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 40 41 42 A A A Frequencies -- 1350.1956 1734.3112 1790.8075 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4851 12.5758 9.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 4 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.24 0.00 0.07 5 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 8 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 9 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 10 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 11 1 -0.15 0.06 -0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 12 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 13 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 14 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 18 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 19 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 43 44 45 A A A Frequencies -- 1804.9762 2706.3469 2719.9506 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7784 56.4959 41.6745 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 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 8 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 9 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 10 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 11 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 12 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 13 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 14 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 19 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 46 47 48 A A A Frequencies -- 2723.7961 2728.9466 2756.4581 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1017 70.6765 107.4333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 7 1 0.13 -0.01 0.05 0.64 -0.05 0.25 0.02 0.00 0.01 8 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 9 1 0.03 0.09 0.03 0.08 0.25 0.09 0.03 0.09 0.03 10 6 -0.01 -0.01 -0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 11 1 0.02 0.09 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 13 1 0.22 0.61 0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 -0.56 0.43 -0.07 0.11 -0.08 0.01 0.00 0.00 0.00 19 1 0.03 0.11 0.03 0.17 0.59 0.14 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2773.3575 2781.2635 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5662 176.4930 145.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.04 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.03 0.00 -0.01 0.29 0.00 0.12 0.56 0.00 0.22 8 1 -0.16 -0.09 -0.34 0.01 0.01 0.02 -0.02 -0.01 -0.05 9 1 -0.02 -0.06 -0.02 0.00 -0.01 0.00 -0.01 -0.04 -0.01 10 6 0.00 0.00 0.00 -0.02 0.03 0.00 -0.03 0.05 -0.01 11 1 0.02 0.05 0.02 -0.01 -0.03 -0.01 0.01 0.02 0.01 12 1 -0.08 0.76 -0.49 0.01 -0.06 0.04 -0.01 0.06 -0.04 13 1 -0.02 -0.07 -0.02 -0.17 -0.59 -0.15 0.09 0.31 0.08 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.05 0.02 0.02 -0.03 -0.01 -0.01 18 1 -0.06 0.05 -0.01 -0.45 0.39 -0.05 0.25 -0.21 0.03 19 1 0.01 0.03 0.01 -0.11 -0.32 -0.09 -0.21 -0.58 -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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 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 -- 1083.810061841.481622089.15268 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138766D-45 -45.857718 -105.591297 Total V=0 0.100061D+17 16.000266 36.841974 Vib (Bot) 0.221756D-59 -59.654124 -137.358696 Vib (Bot) 1 0.335612D+01 0.525838 1.210786 Vib (Bot) 2 0.178298D+01 0.251147 0.578287 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912075D+00 -0.039969 -0.092033 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410489 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276646 -0.637000 Vib (Bot) 8 0.505106D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790062 Vib (Bot) 10 0.386091D+00 -0.413310 -0.951682 Vib (Bot) 11 0.358484D+00 -0.445531 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520043 -1.197444 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203860 5.074575 Vib (V=0) 1 0.389316D+01 0.590303 1.359222 Vib (V=0) 2 0.235176D+01 0.371394 0.855165 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431870 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005698 0.000017999 -0.000012814 2 6 -0.000003454 -0.000006826 0.000028621 3 6 -0.000000640 -0.000004561 -0.000006155 4 6 0.000001751 -0.000003768 -0.000004700 5 6 -0.000018905 0.000011655 0.000011620 6 6 0.000010295 -0.000009733 -0.000004467 7 1 0.000000955 0.000001182 -0.000002412 8 1 0.000003239 -0.000002473 0.000002353 9 1 0.000000428 -0.000000585 -0.000002411 10 6 -0.000006188 0.000001739 0.000005005 11 1 -0.000001496 -0.000000636 -0.000002759 12 1 -0.000000683 0.000002432 -0.000000749 13 1 -0.000000810 -0.000000906 0.000003286 14 8 0.000017035 0.000001765 -0.000000914 15 16 0.000019500 -0.000014779 -0.000003596 16 8 -0.000022939 0.000004457 -0.000007313 17 6 0.000005979 0.000001843 -0.000003725 18 1 0.000000217 -0.000000726 0.000001849 19 1 0.000001413 0.000001921 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028621 RMS 0.000008426 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024481 RMS 0.000003859 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007357 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R4 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R5 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R6 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R10 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R11 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R12 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R13 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R19 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R20 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 A1 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A2 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A3 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A4 1.94056 0.00000 0.00000 0.00008 0.00008 1.94064 A5 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A6 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A7 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A8 1.79848 0.00000 0.00000 -0.00010 -0.00010 1.79838 A9 1.92656 0.00000 0.00000 -0.00003 -0.00003 1.92654 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13655 A16 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A17 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A18 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A19 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A20 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A21 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A22 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A23 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A24 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A25 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A26 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A29 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A30 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A31 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A32 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A33 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A34 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 D1 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D2 -3.13907 0.00000 0.00000 0.00007 0.00007 -3.13901 D3 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D4 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D5 -0.03529 0.00000 0.00000 -0.00003 -0.00003 -0.03532 D6 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D7 -0.00165 0.00000 0.00000 -0.00002 -0.00002 -0.00167 D8 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D9 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D10 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D11 -0.78913 0.00000 0.00000 0.00009 0.00009 -0.78904 D12 2.36460 0.00000 0.00000 0.00008 0.00008 2.36468 D13 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D14 0.10752 0.00000 0.00000 -0.00007 -0.00007 0.10745 D15 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D16 -1.97714 0.00000 0.00000 0.00001 0.00001 -1.97713 D17 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D18 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D19 -1.02078 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D20 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D21 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D22 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D23 -0.10878 0.00000 0.00000 -0.00001 -0.00001 -0.10879 D24 3.02501 0.00000 0.00000 -0.00008 -0.00008 3.02493 D25 3.02035 0.00000 0.00000 0.00000 0.00000 3.02035 D26 -0.12904 0.00000 0.00000 -0.00008 -0.00008 -0.12912 D27 3.12998 0.00000 0.00000 -0.00009 -0.00009 3.12989 D28 -0.01953 0.00000 0.00000 0.00000 0.00000 -0.01953 D29 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D30 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D31 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D32 -3.07083 0.00000 0.00000 0.00001 0.00001 -3.07082 D33 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D34 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D35 0.07827 0.00000 0.00000 0.00008 0.00008 0.07835 D36 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D37 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D38 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D39 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D40 3.13193 0.00000 0.00000 -0.00005 -0.00005 3.13187 D41 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D42 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D43 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D44 -0.00339 0.00000 0.00000 0.00005 0.00005 -0.00335 D45 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D46 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D47 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D48 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D49 -3.06604 0.00000 0.00000 -0.00018 -0.00018 -3.06622 D50 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D51 1.86684 0.00000 0.00000 0.00020 0.00020 1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-7.293192D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,11) 1.108 -DE/DX = 0.0 ! ! R13 R(5,14) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0798 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,15) 1.697 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5909 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.186 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3624 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,15) 103.0453 -DE/DX = 0.0 ! ! A9 A(9,2,15) 110.384 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5186 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,17) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,17) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3786 -DE/DX = 0.0 ! ! A17 A(4,5,11) 114.4751 -DE/DX = 0.0 ! ! A18 A(4,5,14) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,11) 114.9651 -DE/DX = 0.0 ! ! A20 A(6,5,14) 109.0028 -DE/DX = 0.0 ! ! A21 A(11,5,14) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,12) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4292 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.6929 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.8765 -DE/DX = 0.0 ! ! A28 A(5,14,15) 117.0874 -DE/DX = 0.0 ! ! A29 A(2,15,14) 96.6843 -DE/DX = 0.0 ! ! A30 A(2,15,16) 106.6462 -DE/DX = 0.0 ! ! A31 A(14,15,16) 111.5746 -DE/DX = 0.0 ! ! A32 A(4,17,13) 123.4164 -DE/DX = 0.0 ! ! A33 A(4,17,18) 123.5851 -DE/DX = 0.0 ! ! A34 A(13,17,18) 112.9984 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6874 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8557 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -59.7291 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -131.479 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -2.0221 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 118.1045 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.2136 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 135.4815 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -174.5346 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 6.1606 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 66.023 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -113.2819 -DE/DX = 0.0 ! ! D17 D(1,2,15,14) 57.7483 -DE/DX = 0.0 ! ! D18 D(1,2,15,16) -57.1787 -DE/DX = 0.0 ! ! D19 D(3,2,15,14) -58.4866 -DE/DX = 0.0 ! ! D20 D(3,2,15,16) -173.4137 -DE/DX = 0.0 ! ! D21 D(9,2,15,14) 179.8559 -DE/DX = 0.0 ! ! D22 D(9,2,15,16) 64.9289 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2326 -DE/DX = 0.0 ! ! D24 D(2,3,4,17) 173.3206 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 173.0532 -DE/DX = 0.0 ! ! D26 D(10,3,4,17) -7.3936 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 179.3345 -DE/DX = 0.0 ! ! D28 D(2,3,10,19) -1.1192 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 0.1163 -DE/DX = 0.0 ! ! D30 D(4,3,10,19) 179.6625 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2703 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -175.9454 -DE/DX = 0.0 ! ! D33 D(3,4,5,14) -62.6887 -DE/DX = 0.0 ! ! D34 D(17,4,5,6) -125.2996 -DE/DX = 0.0 ! ! D35 D(17,4,5,11) 4.4847 -DE/DX = 0.0 ! ! D36 D(17,4,5,14) 117.7414 -DE/DX = 0.0 ! ! D37 D(3,4,17,13) 179.8868 -DE/DX = 0.0 ! ! D38 D(3,4,17,18) -0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,17,13) -0.6042 -DE/DX = 0.0 ! ! D40 D(5,4,17,18) 179.4461 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3276 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) 129.3175 -DE/DX = 0.0 ! ! D43 D(11,5,6,1) 178.1604 -DE/DX = 0.0 ! ! D44 D(11,5,6,12) -0.1945 -DE/DX = 0.0 ! ! D45 D(14,5,6,1) 62.7759 -DE/DX = 0.0 ! ! D46 D(14,5,6,12) -115.579 -DE/DX = 0.0 ! ! D47 D(4,5,14,15) 63.5587 -DE/DX = 0.0 ! ! D48 D(6,5,14,15) -52.9813 -DE/DX = 0.0 ! ! D49 D(11,5,14,15) -175.6713 -DE/DX = 0.0 ! ! D50 D(5,14,15,2) -3.9231 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 17:36:01 2017.