Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9720. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition_state\Exercise 3\Second butadiene frag\Endo_pdt_freq_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 0.47906 -0.34018 1.71493 C 0.30431 0.86111 0.84458 C -1.10208 0.94292 0.31013 C -1.58972 -0.35754 -0.21639 C -0.49807 -1.4296 -0.19682 C 0.07226 -1.51053 1.19648 H 0.9462 -0.21458 2.6848 H 0.65466 1.79732 1.31483 H -0.80196 -2.40136 -0.63406 H 0.14947 -2.47439 1.67743 O 2.68454 0.24273 -0.24387 S 1.31981 0.48185 -0.69244 O 0.53343 -0.96646 -1.09925 C -2.82231 -0.60192 -0.66139 H -3.13839 -1.56365 -1.04183 H -3.60957 0.13955 -0.68067 C -1.8055 2.0786 0.31181 H -2.81164 2.15662 -0.07501 H -1.43347 3.0128 0.70539 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(1,7) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5067 estimate D2E/DX2 ! ! R5 R(2,8) 1.1047 estimate D2E/DX2 ! ! R6 R(2,12) 1.8808 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,17) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.5302 estimate D2E/DX2 ! ! R10 R(4,14) 1.333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5077 estimate D2E/DX2 ! ! R12 R(5,9) 1.1081 estimate D2E/DX2 ! ! R13 R(5,13) 1.4467 estimate D2E/DX2 ! ! R14 R(6,10) 1.08 estimate D2E/DX2 ! ! R15 R(11,12) 1.4563 estimate D2E/DX2 ! ! R16 R(12,13) 1.6975 estimate D2E/DX2 ! ! R17 R(14,15) 1.0815 estimate D2E/DX2 ! ! R18 R(14,16) 1.0816 estimate D2E/DX2 ! ! R19 R(17,18) 1.0808 estimate D2E/DX2 ! ! R20 R(17,19) 1.0798 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1316 estimate D2E/DX2 ! ! A2 A(2,1,7) 118.5974 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.2355 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.0724 estimate D2E/DX2 ! ! A5 A(1,2,8) 113.3553 estimate D2E/DX2 ! ! A6 A(1,2,12) 104.5265 estimate D2E/DX2 ! ! A7 A(3,2,8) 113.641 estimate D2E/DX2 ! ! A8 A(3,2,12) 103.0052 estimate D2E/DX2 ! ! A9 A(8,2,12) 110.3361 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6216 estimate D2E/DX2 ! ! A11 A(2,3,17) 122.4931 estimate D2E/DX2 ! ! A12 A(4,3,17) 124.8827 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0033 estimate D2E/DX2 ! ! A14 A(3,4,14) 125.6198 estimate D2E/DX2 ! ! A15 A(5,4,14) 122.3769 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.6211 estimate D2E/DX2 ! ! A17 A(4,5,9) 114.4389 estimate D2E/DX2 ! ! A18 A(4,5,13) 106.0456 estimate D2E/DX2 ! ! A19 A(6,5,9) 114.9182 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.901 estimate D2E/DX2 ! ! A21 A(9,5,13) 103.306 estimate D2E/DX2 ! ! A22 A(1,6,5) 115.1197 estimate D2E/DX2 ! ! A23 A(1,6,10) 125.742 estimate D2E/DX2 ! ! A24 A(5,6,10) 119.1116 estimate D2E/DX2 ! ! A25 A(2,12,11) 106.7004 estimate D2E/DX2 ! ! A26 A(2,12,13) 96.7634 estimate D2E/DX2 ! ! A27 A(11,12,13) 111.5828 estimate D2E/DX2 ! ! A28 A(5,13,12) 116.9979 estimate D2E/DX2 ! ! A29 A(4,14,15) 123.4153 estimate D2E/DX2 ! ! A30 A(4,14,16) 123.5917 estimate D2E/DX2 ! ! A31 A(15,14,16) 112.9929 estimate D2E/DX2 ! ! A32 A(3,17,18) 123.4444 estimate D2E/DX2 ! ! A33 A(3,17,19) 123.6783 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.8758 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.695 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9235 estimate D2E/DX2 ! ! D3 D(6,1,2,12) -59.7294 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -131.3566 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -1.9751 estimate D2E/DX2 ! ! D6 D(7,1,2,12) 118.219 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1949 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 178.2845 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -177.5997 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.49 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -46.0791 estimate D2E/DX2 ! ! D12 D(1,2,3,17) 134.4779 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -175.3089 estimate D2E/DX2 ! ! D14 D(8,2,3,17) 5.2481 estimate D2E/DX2 ! ! D15 D(12,2,3,4) 65.3207 estimate D2E/DX2 ! ! D16 D(12,2,3,17) -114.1223 estimate D2E/DX2 ! ! D17 D(1,2,12,11) -57.8615 estimate D2E/DX2 ! ! D18 D(1,2,12,13) 57.1194 estimate D2E/DX2 ! ! D19 D(3,2,12,11) -174.0321 estimate D2E/DX2 ! ! D20 D(3,2,12,13) -59.0512 estimate D2E/DX2 ! ! D21 D(8,2,12,11) 64.332 estimate D2E/DX2 ! ! D22 D(8,2,12,13) 179.3129 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -4.9862 estimate D2E/DX2 ! ! D24 D(2,3,4,14) 174.9922 estimate D2E/DX2 ! ! D25 D(17,3,4,5) 174.4411 estimate D2E/DX2 ! ! D26 D(17,3,4,14) -5.5805 estimate D2E/DX2 ! ! D27 D(2,3,17,18) 179.4669 estimate D2E/DX2 ! ! D28 D(2,3,17,19) -1.0029 estimate D2E/DX2 ! ! D29 D(4,3,17,18) 0.0937 estimate D2E/DX2 ! ! D30 D(4,3,17,19) 179.6238 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 53.3552 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -176.7429 estimate D2E/DX2 ! ! D33 D(3,4,5,13) -63.5549 estimate D2E/DX2 ! ! D34 D(14,4,5,6) -126.624 estimate D2E/DX2 ! ! D35 D(14,4,5,9) 3.2778 estimate D2E/DX2 ! ! D36 D(14,4,5,13) 116.4658 estimate D2E/DX2 ! ! D37 D(3,4,14,15) 179.7325 estimate D2E/DX2 ! ! D38 D(3,4,14,16) -0.2136 estimate D2E/DX2 ! ! D39 D(5,4,14,15) -0.2912 estimate D2E/DX2 ! ! D40 D(5,4,14,16) 179.7628 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -52.2727 estimate D2E/DX2 ! ! D42 D(4,5,6,10) 129.502 estimate D2E/DX2 ! ! D43 D(9,5,6,1) 178.09 estimate D2E/DX2 ! ! D44 D(9,5,6,10) -0.1353 estimate D2E/DX2 ! ! D45 D(13,5,6,1) 62.7934 estimate D2E/DX2 ! ! D46 D(13,5,6,10) -115.432 estimate D2E/DX2 ! ! D47 D(4,5,13,12) 62.9305 estimate D2E/DX2 ! ! D48 D(6,5,13,12) -53.7916 estimate D2E/DX2 ! ! D49 D(9,5,13,12) -176.3798 estimate D2E/DX2 ! ! D50 D(2,12,13,5) -2.9521 estimate D2E/DX2 ! ! D51 D(11,12,13,5) 108.0323 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 0.479060 -0.340176 1.714928 2 6 0 0.304306 0.861113 0.844581 3 6 0 -1.102078 0.942916 0.310126 4 6 0 -1.589721 -0.357541 -0.216390 5 6 0 -0.498073 -1.429599 -0.196816 6 6 0 0.072261 -1.510533 1.196480 7 1 0 0.946199 -0.214581 2.684802 8 1 0 0.654655 1.797321 1.314832 9 1 0 -0.801961 -2.401358 -0.634058 10 1 0 0.149468 -2.474392 1.677432 11 8 0 2.684536 0.242728 -0.243871 12 16 0 1.319805 0.481852 -0.692435 13 8 0 0.533427 -0.966458 -1.099249 14 6 0 -2.822307 -0.601920 -0.661394 15 1 0 -3.138388 -1.563651 -1.041831 16 1 0 -3.609567 0.139549 -0.680668 17 6 0 -1.805501 2.078603 0.311808 18 1 0 -2.811643 2.156624 -0.075007 19 1 0 -1.433474 3.012801 0.705389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493699 0.000000 3 C 2.473821 1.506735 0.000000 4 C 2.830220 2.489601 1.485329 0.000000 5 C 2.407571 2.641151 2.500128 1.530159 0.000000 6 C 1.343134 2.408814 2.860788 2.467342 1.507682 7 H 1.083812 2.226108 3.342802 3.855936 3.444693 8 H 2.181697 1.104702 2.196714 3.467751 3.745247 9 H 3.377458 3.748855 3.487940 2.229843 1.108081 10 H 2.159841 3.441396 3.887658 3.330525 2.241363 11 O 3.006791 2.689354 3.890453 4.316289 3.595538 12 S 2.679175 1.880823 2.661433 3.065378 2.684020 13 O 2.883536 2.677870 2.882173 2.378650 1.446678 14 C 4.076081 3.766183 2.507899 1.333048 2.510567 15 H 4.709835 4.614128 3.501032 2.129419 2.775479 16 H 4.762970 4.262093 2.813285 2.131298 3.518200 17 C 3.610880 2.493474 1.335886 2.502069 3.778300 18 H 4.501844 3.497589 2.131672 2.798948 4.269478 19 H 3.989914 2.769299 2.133185 3.497613 4.628592 6 7 8 9 10 6 C 0.000000 7 H 2.158324 0.000000 8 H 3.360817 2.451441 0.000000 9 H 2.215559 4.341991 4.852711 0.000000 10 H 1.079954 2.599292 4.316738 2.500707 0.000000 11 O 3.460132 3.436288 2.994450 4.393074 4.183386 12 S 3.015620 3.468477 2.490382 3.580251 3.965518 13 O 2.403968 3.880044 3.671642 2.014597 3.182962 14 C 3.557499 5.054572 4.663807 2.705646 4.219918 15 H 3.914221 5.691365 5.589022 2.515338 4.362779 16 H 4.449979 5.675104 4.991374 3.786956 5.150113 17 C 4.146147 4.296702 2.671618 4.687409 5.139708 18 H 4.835455 5.230730 3.751796 5.012640 5.769361 19 H 4.792594 4.471791 2.491806 5.613025 5.793087 11 12 13 14 15 11 O 0.000000 12 S 1.456324 0.000000 13 O 2.611718 1.697495 0.000000 14 C 5.586866 4.281661 3.403756 0.000000 15 H 6.148674 4.917484 3.720506 1.081465 0.000000 16 H 6.310085 4.941257 4.308464 1.081631 1.803701 17 C 4.882586 3.650432 4.090729 3.027577 4.107912 18 H 5.822327 4.500549 4.689585 2.820200 3.857714 19 H 5.052960 3.992513 4.791651 4.106478 5.186851 16 17 18 19 16 H 0.000000 17 C 2.828355 0.000000 18 H 2.252132 1.080757 0.000000 19 H 3.861620 1.079831 1.800391 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 0.543945 -0.103669 1.721365 2 6 0 0.335035 0.968407 0.702469 3 6 0 -1.072766 0.939285 0.166281 4 6 0 -1.522152 -0.432210 -0.184796 5 6 0 -0.399903 -1.460657 -0.029102 6 6 0 0.171592 -1.342847 1.361085 7 1 0 1.006588 0.160666 2.665153 8 1 0 0.657782 1.967622 1.045645 9 1 0 -0.675200 -2.489464 -0.335062 10 1 0 0.276377 -2.233176 1.963275 11 8 0 2.732928 0.282318 -0.303521 12 16 0 1.362144 0.421503 -0.775177 13 8 0 0.618352 -1.089534 -0.987382 14 6 0 -2.746835 -0.767928 -0.590338 15 1 0 -3.034649 -1.779746 -0.841247 16 1 0 -3.555242 -0.058300 -0.703609 17 6 0 -1.808812 2.044752 0.022166 18 1 0 -2.816530 2.042661 -0.368392 19 1 0 -1.464287 3.032609 0.289520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6585702 0.9800240 0.8654332 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 351.1731481455 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=1902523. 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) = -0.340754427037E-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 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01186 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20890 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 4.062047 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 3.909957 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.048518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838071 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269168 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.845671 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818446 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850792 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830763 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.659103 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812814 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572913 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.319979 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840984 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840688 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384124 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834982 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838125 Mulliken charges: 1 1 C -0.062047 2 C -0.422856 3 C 0.090043 4 C -0.048518 5 C 0.161929 6 C -0.269168 7 H 0.154329 8 H 0.181554 9 H 0.149208 10 H 0.169237 11 O -0.659103 12 S 1.187186 13 O -0.572913 14 C -0.319979 15 H 0.159016 16 H 0.159312 17 C -0.384124 18 H 0.165018 19 H 0.161875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092282 2 C -0.241301 3 C 0.090043 4 C -0.048518 5 C 0.311136 6 C -0.099930 11 O -0.659103 12 S 1.187186 13 O -0.572913 14 C -0.001651 17 C -0.057231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6800 Y= 1.0854 Z= 0.5271 Tot= 3.8728 N-N= 3.511731481455D+02 E-N=-6.303165304356D+02 KE=-3.450136341742D+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 -0.000003916 0.000005717 -0.000028595 2 6 -0.000000168 0.000018814 -0.000031090 3 6 -0.000028585 0.000006717 -0.000029011 4 6 -0.000120042 -0.000035250 -0.000029317 5 6 0.000001088 0.000035301 -0.000051265 6 6 0.000027337 0.000023812 -0.000041575 7 1 -0.000000621 0.000000668 -0.000002788 8 1 -0.000002549 -0.000000194 -0.000003747 9 1 0.000003515 0.000006417 -0.000004328 10 1 0.000004089 0.000004887 -0.000006376 11 8 -0.000184411 -0.000087875 0.000053825 12 16 0.000240693 -0.000029579 0.000089183 13 8 -0.000015999 0.000101197 -0.000048615 14 6 0.000064680 -0.000021635 0.000144612 15 1 0.000007287 0.000004495 0.000017523 16 1 0.000021286 -0.000018109 0.000017830 17 6 -0.000017131 -0.000010170 -0.000040143 18 1 0.000007119 -0.000003469 0.000000337 19 1 -0.000003673 -0.000001745 -0.000006459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240693 RMS 0.000056339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152081 RMS 0.000050409 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 --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04921 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 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 --- 0.31071 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93170 RFO step: Lambda=-1.09844602D-05 EMin= 8.47232625D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00596827 RMS(Int)= 0.00001398 Iteration 2 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82268 -0.00005 0.00000 -0.00004 -0.00004 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 2.84732 0.00006 0.00000 0.00036 0.00036 2.84767 R5 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R6 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 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 -0.00046 -0.00046 2.89112 R10 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R11 2.84911 -0.00005 0.00000 -0.00002 -0.00002 2.84908 R12 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09396 R13 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R14 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R15 2.75205 -0.00014 0.00000 -0.00015 -0.00015 2.75190 R16 3.20780 -0.00004 0.00000 -0.00014 -0.00014 3.20766 R17 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R18 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R19 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R20 2.04059 -0.00001 0.00000 -0.00001 -0.00001 2.04057 A1 2.02688 0.00001 0.00000 -0.00010 -0.00010 2.02677 A2 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A3 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A4 1.93858 -0.00002 0.00000 0.00028 0.00028 1.93886 A5 1.97842 0.00000 0.00000 0.00013 0.00013 1.97855 A6 1.82433 -0.00010 0.00000 -0.00167 -0.00167 1.82266 A7 1.98341 0.00002 0.00000 0.00005 0.00006 1.98347 A8 1.79778 0.00010 0.00000 0.00126 0.00126 1.79904 A9 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92562 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 1.95483 0.00002 0.00000 -0.00035 -0.00037 1.95446 A14 2.19248 0.00002 0.00000 0.00029 0.00029 2.19277 A15 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A16 1.89580 -0.00005 0.00000 -0.00108 -0.00108 1.89472 A17 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A18 1.85084 0.00012 0.00000 0.00087 0.00087 1.85171 A19 2.00570 0.00001 0.00000 0.00019 0.00019 2.00589 A20 1.90068 -0.00007 0.00000 0.00016 0.00016 1.90084 A21 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A22 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A23 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A24 2.07889 -0.00001 0.00000 0.00002 0.00002 2.07891 A25 1.86227 -0.00009 0.00000 -0.00075 -0.00075 1.86152 A26 1.68884 0.00004 0.00000 -0.00032 -0.00033 1.68851 A27 1.94749 -0.00002 0.00000 -0.00114 -0.00113 1.94635 A28 2.04200 -0.00004 0.00000 0.00016 0.00014 2.04214 A29 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A30 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A31 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A32 2.15451 -0.00001 0.00000 -0.00005 -0.00005 2.15447 A33 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A34 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 D1 0.88480 0.00003 0.00000 0.00167 0.00167 0.88646 D2 -3.14026 0.00003 0.00000 0.00210 0.00210 -3.13815 D3 -1.04247 -0.00003 0.00000 0.00095 0.00095 -1.04152 D4 -2.29260 0.00002 0.00000 -0.00073 -0.00073 -2.29334 D5 -0.03447 0.00002 0.00000 -0.00030 -0.00030 -0.03477 D6 2.06331 -0.00004 0.00000 -0.00145 -0.00145 2.06186 D7 0.00340 -0.00002 0.00000 -0.00416 -0.00416 -0.00076 D8 3.11165 0.00000 0.00000 -0.00166 -0.00166 3.10999 D9 -3.09970 -0.00001 0.00000 -0.00158 -0.00158 -3.10128 D10 0.00855 0.00001 0.00000 0.00092 0.00092 0.00947 D11 -0.80423 0.00003 0.00000 0.00503 0.00503 -0.79920 D12 2.34708 0.00002 0.00000 0.00255 0.00255 2.34963 D13 -3.05972 0.00004 0.00000 0.00455 0.00455 -3.05516 D14 0.09160 0.00002 0.00000 0.00207 0.00207 0.09367 D15 1.14006 -0.00004 0.00000 0.00387 0.00386 1.14393 D16 -1.99181 -0.00005 0.00000 0.00139 0.00138 -1.99043 D17 -1.00987 0.00010 0.00000 0.00682 0.00682 -1.00305 D18 0.99692 0.00007 0.00000 0.00527 0.00527 1.00219 D19 -3.03743 0.00013 0.00000 0.00665 0.00665 -3.03078 D20 -1.03064 0.00009 0.00000 0.00510 0.00510 -1.02554 D21 1.12280 0.00005 0.00000 0.00591 0.00591 1.12872 D22 3.12960 0.00002 0.00000 0.00436 0.00436 3.13396 D23 -0.08703 -0.00007 0.00000 -0.00790 -0.00790 -0.09493 D24 3.05419 -0.00008 0.00000 -0.01018 -0.01018 3.04401 D25 3.04457 -0.00005 0.00000 -0.00534 -0.00535 3.03923 D26 -0.09740 -0.00006 0.00000 -0.00763 -0.00763 -0.10502 D27 3.13229 0.00001 0.00000 0.00135 0.00135 3.13364 D28 -0.01750 0.00001 0.00000 0.00151 0.00151 -0.01599 D29 0.00163 -0.00001 0.00000 -0.00144 -0.00144 0.00019 D30 3.13503 -0.00001 0.00000 -0.00128 -0.00128 3.13375 D31 0.93122 0.00006 0.00000 0.00552 0.00552 0.93675 D32 -3.08475 0.00002 0.00000 0.00475 0.00475 -3.08000 D33 -1.10924 0.00010 0.00000 0.00541 0.00541 -1.10383 D34 -2.21001 0.00007 0.00000 0.00772 0.00772 -2.20229 D35 0.05721 0.00003 0.00000 0.00694 0.00694 0.06415 D36 2.03271 0.00010 0.00000 0.00760 0.00761 2.04032 D37 3.13692 0.00001 0.00000 0.00162 0.00162 3.13854 D38 -0.00373 -0.00001 0.00000 0.00081 0.00081 -0.00292 D39 -0.00508 0.00001 0.00000 -0.00088 -0.00088 -0.00597 D40 3.13745 -0.00002 0.00000 -0.00169 -0.00169 3.13576 D41 -0.91233 -0.00002 0.00000 0.00120 0.00120 -0.91113 D42 2.26024 -0.00004 0.00000 -0.00112 -0.00112 2.25911 D43 3.10826 0.00003 0.00000 0.00214 0.00214 3.11040 D44 -0.00236 0.00001 0.00000 -0.00017 -0.00017 -0.00254 D45 1.09595 0.00006 0.00000 0.00174 0.00173 1.09768 D46 -2.01467 0.00004 0.00000 -0.00058 -0.00059 -2.01525 D47 1.09834 0.00000 0.00000 0.00533 0.00532 1.10367 D48 -0.93884 0.00003 0.00000 0.00604 0.00604 -0.93280 D49 -3.07841 0.00005 0.00000 0.00566 0.00566 -3.07275 D50 -0.05152 -0.00006 0.00000 -0.00788 -0.00788 -0.05940 D51 1.88552 -0.00015 0.00000 -0.00918 -0.00918 1.87634 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023168 0.001800 NO RMS Displacement 0.005966 0.001200 NO Predicted change in Energy=-5.498475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476743 -0.340812 1.714047 2 6 0 0.303593 0.861804 0.845251 3 6 0 -1.101554 0.944167 0.307112 4 6 0 -1.589881 -0.357013 -0.216672 5 6 0 -0.496606 -1.427135 -0.201419 6 6 0 0.073615 -1.510772 1.191750 7 1 0 0.941996 -0.216699 2.685013 8 1 0 0.652657 1.797414 1.317634 9 1 0 -0.799467 -2.398071 -0.641176 10 1 0 0.151630 -2.475648 1.670506 11 8 0 2.685574 0.235289 -0.232201 12 16 0 1.324882 0.483392 -0.687842 13 8 0 0.534270 -0.960228 -1.102730 14 6 0 -2.824613 -0.604136 -0.653765 15 1 0 -3.141238 -1.566894 -1.031086 16 1 0 -3.613465 0.135684 -0.668408 17 6 0 -1.804487 2.080152 0.306136 18 1 0 -2.810028 2.157995 -0.082244 19 1 0 -1.432616 3.014810 0.698751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493678 0.000000 3 C 2.474198 1.506923 0.000000 4 C 2.828228 2.489667 1.485221 0.000000 5 C 2.407595 2.641038 2.499528 1.529916 0.000000 6 C 1.343173 2.408749 2.861876 2.466178 1.507669 7 H 1.083808 2.226085 3.343370 3.853552 3.444738 8 H 2.181765 1.104698 2.196917 3.467654 3.745136 9 H 3.377588 3.748732 3.487271 2.229546 1.108073 10 H 2.159889 3.441326 3.889016 3.329101 2.241359 11 O 2.999785 2.688356 3.890464 4.316316 3.590386 12 S 2.677261 1.880585 2.662675 3.069874 2.684128 13 O 2.884652 2.677245 2.879287 2.379282 1.446745 14 C 4.071219 3.765860 2.507879 1.332922 2.510291 15 H 4.704128 4.613684 3.500930 2.129270 2.775241 16 H 4.757409 4.261662 2.813358 2.131129 3.517854 17 C 3.612102 2.493796 1.335881 2.501831 3.777463 18 H 4.502617 3.497856 2.131633 2.798588 4.268405 19 H 3.992077 2.769715 2.133201 3.497417 4.627883 6 7 8 9 10 6 C 0.000000 7 H 2.158367 0.000000 8 H 3.360838 2.451549 0.000000 9 H 2.215668 4.342189 4.852596 0.000000 10 H 1.079944 2.599375 4.316781 2.500895 0.000000 11 O 3.449449 3.428484 2.995826 4.387180 4.170173 12 S 3.012512 3.465961 2.490075 3.580205 3.961596 13 O 2.404151 3.881504 3.671071 2.014765 3.183355 14 C 3.553539 5.048256 4.663181 2.705472 4.214595 15 H 3.908891 5.683768 5.588264 2.515309 4.355159 16 H 4.445848 5.667613 4.990542 3.786719 5.144464 17 C 4.148050 4.298575 2.672194 4.686358 5.142296 18 H 4.837180 5.232071 3.752315 5.011237 5.771845 19 H 4.795068 4.475117 2.492676 5.612091 5.796488 11 12 13 14 15 11 O 0.000000 12 S 1.456244 0.000000 13 O 2.610592 1.697421 0.000000 14 C 5.589679 4.289777 3.407413 0.000000 15 H 6.151246 4.926228 3.725928 1.081447 0.000000 16 H 6.314911 4.950612 4.312003 1.081589 1.803692 17 C 4.884053 3.651107 4.086392 3.027783 4.108043 18 H 5.824168 4.502058 4.684980 2.820676 3.858083 19 H 5.054889 3.991806 4.786951 4.106547 5.186882 16 17 18 19 16 H 0.000000 17 C 2.828975 0.000000 18 H 2.253629 1.080746 0.000000 19 H 3.861942 1.079824 1.800375 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 0.542847 -0.106342 1.719064 2 6 0 0.334037 0.968131 0.702708 3 6 0 -1.073200 0.939305 0.164499 4 6 0 -1.523409 -0.432360 -0.184398 5 6 0 -0.399199 -1.459311 -0.035513 6 6 0 0.173951 -1.345282 1.354294 7 1 0 1.004760 0.155890 2.663792 8 1 0 0.655743 1.966760 1.048543 9 1 0 -0.673668 -2.487389 -0.344624 10 1 0 0.280490 -2.237377 1.953538 11 8 0 2.732818 0.276799 -0.294873 12 16 0 1.365197 0.424219 -0.772917 13 8 0 0.617068 -1.083302 -0.994100 14 6 0 -2.750584 -0.769729 -0.580512 15 1 0 -3.039020 -1.782018 -0.828711 16 1 0 -3.560812 -0.061245 -0.687364 17 6 0 -1.809161 2.044716 0.019566 18 1 0 -2.816754 2.042398 -0.371283 19 1 0 -1.464671 3.032736 0.286328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619707 0.9798730 0.8647344 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 351.2047263039 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: "H:\Transition_state\Exercise 3\Second butadiene frag\Endo_pdt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000747 0.000006 0.000013 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340830074152E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-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 0.000143366 -0.000109176 -0.000027680 2 6 -0.000127115 0.000121702 -0.000094087 3 6 0.000015551 0.000026494 0.000235934 4 6 0.000007949 0.000041065 -0.000110652 5 6 0.000150605 -0.000107834 -0.000101043 6 6 -0.000157820 0.000045874 0.000129916 7 1 -0.000021697 -0.000002599 0.000011651 8 1 -0.000044460 0.000005814 0.000004199 9 1 0.000030863 -0.000001724 -0.000017963 10 1 0.000024737 0.000000445 -0.000006693 11 8 0.000024953 -0.000016298 0.000030625 12 16 0.000057786 -0.000092805 -0.000024723 13 8 -0.000081102 0.000114042 -0.000025842 14 6 -0.000077789 -0.000042060 0.000110857 15 1 0.000001688 0.000005494 -0.000015149 16 1 0.000002236 -0.000001964 -0.000001957 17 6 0.000040629 0.000013177 -0.000062171 18 1 0.000009322 0.000000280 -0.000021841 19 1 0.000000297 0.000000073 -0.000013381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235934 RMS 0.000072318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089181 RMS 0.000029186 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= -7.56D-06 DEPred=-5.50D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 5.0454D-01 9.8833D-02 Trust test= 1.38D+00 RLast= 3.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00408 0.01176 0.01320 0.01450 0.01778 Eigenvalues --- 0.01971 0.02089 0.02937 0.02944 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10619 0.11728 0.12416 Eigenvalues --- 0.14078 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18167 0.20773 0.21704 Eigenvalues --- 0.24998 0.25032 0.28138 0.29056 0.30025 Eigenvalues --- 0.31330 0.32311 0.32804 0.33168 0.34250 Eigenvalues --- 0.35538 0.35801 0.35819 0.35903 0.36000 Eigenvalues --- 0.36014 0.37184 0.51683 0.58137 0.59132 Eigenvalues --- 0.93460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.61254848D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60452 -0.60452 Iteration 1 RMS(Cart)= 0.00699251 RMS(Int)= 0.00001511 Iteration 2 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82264 0.00008 -0.00002 0.00049 0.00047 2.82311 R2 2.53823 -0.00002 0.00004 0.00000 0.00005 2.53828 R3 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R4 2.84767 -0.00009 0.00022 -0.00033 -0.00011 2.84756 R5 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R6 3.55379 0.00005 -0.00027 0.00017 -0.00010 3.55369 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 -0.00028 0.00031 0.00003 2.89115 R10 2.51886 0.00004 -0.00014 0.00018 0.00003 2.51889 R11 2.84908 0.00005 -0.00001 0.00033 0.00031 2.84939 R12 2.09396 0.00000 -0.00001 0.00000 0.00000 2.09395 R13 2.73395 -0.00002 0.00008 0.00001 0.00008 2.73403 R14 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R15 2.75190 0.00004 -0.00009 0.00010 0.00000 2.75191 R16 3.20766 -0.00004 -0.00008 -0.00022 -0.00031 3.20735 R17 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R18 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04386 R19 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R20 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 A1 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A2 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A3 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A4 1.93886 0.00000 0.00017 0.00038 0.00055 1.93942 A5 1.97855 0.00001 0.00008 0.00026 0.00034 1.97889 A6 1.82266 -0.00005 -0.00101 -0.00085 -0.00187 1.82079 A7 1.98347 -0.00003 0.00003 -0.00047 -0.00043 1.98303 A8 1.79904 0.00004 0.00076 0.00041 0.00117 1.80020 A9 1.92562 0.00002 -0.00007 0.00025 0.00018 1.92580 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 -0.00013 -0.00005 -0.00017 2.17923 A13 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95397 A14 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A15 2.13595 0.00000 0.00004 0.00017 0.00022 2.13617 A16 1.89472 -0.00006 -0.00065 -0.00127 -0.00193 1.89279 A17 1.99723 0.00002 -0.00007 0.00038 0.00031 1.99754 A18 1.85171 0.00001 0.00052 -0.00003 0.00050 1.85221 A19 2.00589 0.00001 0.00011 0.00021 0.00033 2.00621 A20 1.90084 0.00002 0.00010 0.00107 0.00116 1.90200 A21 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A22 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A23 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A24 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A25 1.86152 0.00000 -0.00046 0.00009 -0.00036 1.86116 A26 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68801 A27 1.94635 0.00001 -0.00069 0.00018 -0.00050 1.94585 A28 2.04214 0.00001 0.00009 0.00044 0.00051 2.04265 A29 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A30 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A31 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A32 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A33 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A34 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 D1 0.88646 0.00001 0.00101 -0.00138 -0.00038 0.88608 D2 -3.13815 -0.00001 0.00127 -0.00147 -0.00020 -3.13836 D3 -1.04152 -0.00002 0.00058 -0.00158 -0.00100 -1.04253 D4 -2.29334 0.00003 -0.00044 0.00024 -0.00021 -2.29354 D5 -0.03477 0.00001 -0.00018 0.00015 -0.00003 -0.03480 D6 2.06186 0.00001 -0.00088 0.00004 -0.00083 2.06103 D7 -0.00076 0.00005 -0.00251 0.00164 -0.00087 -0.00163 D8 3.10999 0.00000 -0.00100 -0.00029 -0.00130 3.10869 D9 -3.10128 0.00002 -0.00095 -0.00011 -0.00106 -3.10234 D10 0.00947 -0.00002 0.00056 -0.00204 -0.00148 0.00799 D11 -0.79920 0.00000 0.00304 0.00203 0.00507 -0.79414 D12 2.34963 0.00004 0.00154 0.00583 0.00737 2.35700 D13 -3.05516 0.00000 0.00275 0.00173 0.00448 -3.05068 D14 0.09367 0.00004 0.00125 0.00553 0.00678 0.10045 D15 1.14393 -0.00003 0.00234 0.00141 0.00374 1.14767 D16 -1.99043 0.00001 0.00084 0.00521 0.00605 -1.98438 D17 -1.00305 0.00001 0.00412 0.00192 0.00604 -0.99701 D18 1.00219 0.00003 0.00319 0.00203 0.00521 1.00740 D19 -3.03078 0.00001 0.00402 0.00166 0.00568 -3.02510 D20 -1.02554 0.00003 0.00308 0.00177 0.00485 -1.02069 D21 1.12872 0.00001 0.00358 0.00185 0.00542 1.13414 D22 3.13396 0.00003 0.00264 0.00196 0.00459 3.13855 D23 -0.09493 -0.00002 -0.00478 -0.00276 -0.00754 -0.10247 D24 3.04401 -0.00003 -0.00615 -0.00537 -0.01152 3.03249 D25 3.03923 -0.00006 -0.00323 -0.00667 -0.00991 3.02932 D26 -0.10502 -0.00007 -0.00461 -0.00928 -0.01389 -0.11891 D27 3.13364 -0.00004 0.00082 -0.00321 -0.00239 3.13125 D28 -0.01599 -0.00001 0.00092 -0.00160 -0.00069 -0.01668 D29 0.00019 0.00000 -0.00087 0.00107 0.00020 0.00039 D30 3.13375 0.00003 -0.00077 0.00268 0.00190 3.13565 D31 0.93675 0.00004 0.00334 0.00262 0.00595 0.94270 D32 -3.08000 0.00002 0.00287 0.00211 0.00498 -3.07502 D33 -1.10383 0.00003 0.00327 0.00202 0.00529 -1.09854 D34 -2.20229 0.00005 0.00466 0.00512 0.00979 -2.19250 D35 0.06415 0.00003 0.00420 0.00461 0.00881 0.07296 D36 2.04032 0.00004 0.00460 0.00453 0.00913 2.04944 D37 3.13854 -0.00001 0.00098 0.00061 0.00159 3.14014 D38 -0.00292 0.00001 0.00049 0.00162 0.00211 -0.00081 D39 -0.00597 -0.00002 -0.00053 -0.00225 -0.00278 -0.00875 D40 3.13576 0.00000 -0.00102 -0.00124 -0.00227 3.13349 D41 -0.91113 -0.00003 0.00072 -0.00199 -0.00126 -0.91239 D42 2.25911 0.00001 -0.00068 -0.00019 -0.00086 2.25825 D43 3.11040 -0.00002 0.00130 -0.00156 -0.00026 3.11014 D44 -0.00254 0.00002 -0.00011 0.00024 0.00013 -0.00240 D45 1.09768 -0.00004 0.00105 -0.00213 -0.00109 1.09660 D46 -2.01525 0.00000 -0.00035 -0.00033 -0.00069 -2.01595 D47 1.10367 0.00000 0.00322 0.00195 0.00516 1.10883 D48 -0.93280 0.00005 0.00365 0.00292 0.00657 -0.92622 D49 -3.07275 0.00003 0.00342 0.00226 0.00568 -3.06707 D50 -0.05940 -0.00006 -0.00476 -0.00297 -0.00773 -0.06714 D51 1.87634 -0.00005 -0.00555 -0.00296 -0.00851 1.86783 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028871 0.001800 NO RMS Displacement 0.006991 0.001200 NO Predicted change in Energy=-3.326729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475052 -0.342757 1.713378 2 6 0 0.302276 0.862148 0.847259 3 6 0 -1.101556 0.944927 0.305926 4 6 0 -1.590269 -0.356766 -0.216503 5 6 0 -0.494818 -1.424744 -0.206482 6 6 0 0.074041 -1.511743 1.187216 7 1 0 0.938228 -0.220778 2.685607 8 1 0 0.649234 1.797072 1.322495 9 1 0 -0.795779 -2.394635 -0.649828 10 1 0 0.153166 -2.477928 1.663124 11 8 0 2.686483 0.230730 -0.221388 12 16 0 1.329120 0.486446 -0.682722 13 8 0 0.534967 -0.952499 -1.106328 14 6 0 -2.827637 -0.606996 -0.644326 15 1 0 -3.144592 -1.570438 -1.019602 16 1 0 -3.618372 0.130870 -0.653130 17 6 0 -1.802396 2.082155 0.298870 18 1 0 -2.806190 2.160610 -0.093868 19 1 0 -1.429954 3.017625 0.688962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493924 0.000000 3 C 2.474822 1.506864 0.000000 4 C 2.826692 2.489793 1.485321 0.000000 5 C 2.407739 2.641138 2.499207 1.529931 0.000000 6 C 1.343199 2.408946 2.862504 2.464615 1.507834 7 H 1.083809 2.226361 3.344020 3.851497 3.444900 8 H 2.182200 1.104677 2.196549 3.467407 3.745227 9 H 3.377863 3.748818 3.487068 2.229774 1.108071 10 H 2.159882 3.441507 3.890019 3.327445 2.241541 11 O 2.993765 2.687962 3.890678 4.316917 3.586292 12 S 2.675500 1.880533 2.663797 3.074280 2.684438 13 O 2.885501 2.676489 2.876264 2.379771 1.446788 14 C 4.066491 3.765577 2.508147 1.332940 2.510471 15 H 4.698744 4.613409 3.501154 2.129293 2.775552 16 H 4.751926 4.261152 2.813688 2.131111 3.517957 17 C 3.614941 2.493751 1.335857 2.501788 3.776703 18 H 4.505500 3.497754 2.131548 2.798336 4.267304 19 H 3.996329 2.769794 2.133222 3.497440 4.627196 6 7 8 9 10 6 C 0.000000 7 H 2.158376 0.000000 8 H 3.361161 2.452205 0.000000 9 H 2.216036 4.342530 4.852683 0.000000 10 H 1.079936 2.599330 4.317144 2.501436 0.000000 11 O 3.441690 3.422116 2.997897 4.382037 4.160037 12 S 3.010756 3.463900 2.490156 3.580071 3.958961 13 O 2.405317 3.882886 3.670474 2.014704 3.184740 14 C 3.548640 5.041761 4.662249 2.706313 4.208313 15 H 3.902959 5.676228 5.587366 2.516536 4.346925 16 H 4.440604 5.659808 4.989167 3.787508 5.137641 17 C 4.150455 4.302445 2.671998 4.685611 5.145849 18 H 4.839740 5.236139 3.752093 5.010099 5.775884 19 H 4.798482 4.481309 2.492817 5.611336 5.801410 11 12 13 14 15 11 O 0.000000 12 S 1.456246 0.000000 13 O 2.610013 1.697259 0.000000 14 C 5.593405 4.298339 3.411733 0.000000 15 H 6.154899 4.935419 3.732093 1.081440 0.000000 16 H 6.320409 4.960342 4.316167 1.081567 1.803668 17 C 4.883490 3.649137 4.080070 3.028576 4.108685 18 H 5.823242 4.500040 4.677590 2.821898 3.859043 19 H 5.053768 3.987590 4.779735 4.107196 5.187436 16 17 18 19 16 H 0.000000 17 C 2.830474 0.000000 18 H 2.256603 1.080740 0.000000 19 H 3.863125 1.079810 1.800368 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 0.542194 -0.114582 1.716853 2 6 0 0.333608 0.965516 0.706068 3 6 0 -1.072915 0.939495 0.166019 4 6 0 -1.525093 -0.431138 -0.184805 5 6 0 -0.399550 -1.457985 -0.045416 6 6 0 0.173883 -1.351636 1.345062 7 1 0 1.003312 0.142596 2.663358 8 1 0 0.654494 1.962514 1.057265 9 1 0 -0.673405 -2.484318 -0.360797 10 1 0 0.281383 -2.247115 1.939051 11 8 0 2.733105 0.271118 -0.286587 12 16 0 1.368223 0.428016 -0.769422 13 8 0 0.614817 -1.074781 -1.003231 14 6 0 -2.755514 -0.768284 -0.570972 15 1 0 -3.045427 -1.780047 -0.819562 16 1 0 -3.567029 -0.060027 -0.668962 17 6 0 -1.805984 2.046485 0.018723 18 1 0 -2.812263 2.046263 -0.375490 19 1 0 -1.459783 3.033953 0.285260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647734 0.9797874 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 351.2229136537 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: "H:\Transition_state\Exercise 3\Second butadiene frag\Endo_pdt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001827 0.000013 0.000432 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340868761930E-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 0.000022453 -0.000047466 -0.000018121 2 6 -0.000080667 0.000008220 0.000040071 3 6 0.000073560 -0.000021924 0.000051369 4 6 -0.000049083 0.000020175 0.000009029 5 6 0.000106899 -0.000068444 -0.000072421 6 6 -0.000026704 0.000051694 0.000019086 7 1 -0.000007713 0.000004076 -0.000006692 8 1 -0.000027389 -0.000014828 0.000029698 9 1 0.000032861 0.000015364 -0.000003819 10 1 -0.000011256 0.000002946 0.000000523 11 8 0.000098137 0.000042611 0.000011889 12 16 -0.000074010 -0.000109493 -0.000098161 13 8 -0.000093601 0.000064532 0.000085301 14 6 0.000011852 0.000009152 0.000039560 15 1 0.000007159 0.000009880 -0.000015262 16 1 -0.000002450 0.000001901 0.000008833 17 6 0.000053247 0.000049221 -0.000133306 18 1 -0.000014062 -0.000007818 0.000019652 19 1 -0.000019235 -0.000009799 0.000032771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133306 RMS 0.000049133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100340 RMS 0.000025364 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= -3.87D-06 DEPred=-3.33D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 5.0454D-01 1.1544D-01 Trust test= 1.16D+00 RLast= 3.85D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00297 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02095 0.02938 0.02970 0.03000 Eigenvalues --- 0.03057 0.04936 0.05117 0.05434 0.07323 Eigenvalues --- 0.08083 0.08218 0.10615 0.11807 0.12528 Eigenvalues --- 0.14164 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18124 0.20765 0.21826 Eigenvalues --- 0.25002 0.25068 0.28112 0.29078 0.30087 Eigenvalues --- 0.31338 0.32309 0.32811 0.33168 0.34400 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37382 0.51665 0.58148 0.59135 Eigenvalues --- 0.93679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.96109291D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19612 -0.19990 0.00379 Iteration 1 RMS(Cart)= 0.00275743 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R4 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R5 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R6 3.55369 0.00006 -0.00002 0.00015 0.00013 3.55382 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.52440 0.00002 -0.00001 0.00004 0.00003 2.52443 R9 2.89115 0.00003 0.00001 0.00013 0.00014 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 2.84931 R12 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R13 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R14 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R15 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R16 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 R17 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R18 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R19 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R20 2.04055 0.00000 -0.00001 -0.00001 -0.00002 2.04053 A1 2.02672 -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 -0.00002 2.18575 A4 1.93942 0.00002 0.00011 0.00036 0.00046 1.93988 A5 1.97889 0.00000 0.00007 -0.00011 -0.00005 1.97884 A6 1.82079 0.00001 -0.00036 0.00008 -0.00028 1.82052 A7 1.98303 -0.00002 -0.00008 -0.00005 -0.00013 1.98291 A8 1.80020 -0.00004 0.00022 -0.00064 -0.00042 1.79979 A9 1.92580 0.00002 0.00004 0.00033 0.00037 1.92616 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 -0.00010 -0.00006 -0.00016 1.95381 A14 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A15 2.13617 0.00004 0.00004 0.00016 0.00020 2.13637 A16 1.89279 -0.00002 -0.00037 -0.00045 -0.00082 1.89197 A17 1.99754 0.00002 0.00006 0.00027 0.00034 1.99788 A18 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A19 2.00621 0.00000 0.00006 0.00009 0.00015 2.00636 A20 1.90200 0.00003 0.00023 0.00014 0.00037 1.90237 A21 1.80306 -0.00001 -0.00002 -0.00011 -0.00013 1.80293 A22 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A23 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A24 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A25 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A26 1.68801 -0.00003 -0.00010 -0.00020 -0.00030 1.68771 A27 1.94585 0.00004 -0.00009 0.00061 0.00052 1.94637 A28 2.04265 0.00004 0.00010 0.00033 0.00042 2.04308 A29 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A30 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A31 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A32 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A33 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A34 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 D1 0.88608 -0.00001 -0.00008 -0.00028 -0.00036 0.88573 D2 -3.13836 -0.00001 -0.00005 -0.00012 -0.00017 -3.13853 D3 -1.04253 0.00002 -0.00020 0.00027 0.00007 -1.04246 D4 -2.29354 0.00000 -0.00004 -0.00023 -0.00026 -2.29381 D5 -0.03480 -0.00001 -0.00001 -0.00007 -0.00008 -0.03488 D6 2.06103 0.00002 -0.00016 0.00032 0.00016 2.06119 D7 -0.00163 0.00001 -0.00016 -0.00030 -0.00046 -0.00209 D8 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D9 -3.10234 0.00001 -0.00020 -0.00036 -0.00056 -3.10290 D10 0.00799 0.00000 -0.00029 0.00019 -0.00010 0.00788 D11 -0.79414 0.00002 0.00097 0.00182 0.00280 -0.79134 D12 2.35700 0.00002 0.00144 0.00241 0.00384 2.36084 D13 -3.05068 0.00002 0.00086 0.00171 0.00257 -3.04812 D14 0.10045 0.00002 0.00132 0.00229 0.00361 0.10406 D15 1.14767 0.00002 0.00072 0.00174 0.00246 1.15013 D16 -1.98438 0.00003 0.00118 0.00232 0.00350 -1.98088 D17 -0.99701 -0.00004 0.00116 -0.00056 0.00060 -0.99641 D18 1.00740 -0.00001 0.00100 0.00008 0.00108 1.00848 D19 -3.02510 -0.00006 0.00109 -0.00072 0.00037 -3.02473 D20 -1.02069 -0.00002 0.00093 -0.00009 0.00084 -1.01985 D21 1.13414 -0.00003 0.00104 -0.00047 0.00058 1.13472 D22 3.13855 0.00001 0.00088 0.00017 0.00105 3.13960 D23 -0.10247 -0.00002 -0.00145 -0.00234 -0.00378 -0.10625 D24 3.03249 -0.00002 -0.00222 -0.00221 -0.00443 3.02806 D25 3.02932 -0.00003 -0.00192 -0.00293 -0.00486 3.02446 D26 -0.11891 -0.00002 -0.00269 -0.00281 -0.00551 -0.12442 D27 3.13125 0.00002 -0.00047 0.00057 0.00010 3.13135 D28 -0.01668 -0.00004 -0.00014 -0.00165 -0.00179 -0.01847 D29 0.00039 0.00002 0.00004 0.00123 0.00127 0.00166 D30 3.13565 -0.00003 0.00038 -0.00100 -0.00062 3.13503 D31 0.94270 0.00001 0.00115 0.00162 0.00277 0.94547 D32 -3.07502 0.00001 0.00096 0.00158 0.00254 -3.07249 D33 -1.09854 0.00000 0.00102 0.00164 0.00265 -1.09588 D34 -2.19250 0.00000 0.00189 0.00150 0.00339 -2.18911 D35 0.07296 0.00001 0.00170 0.00146 0.00316 0.07612 D36 2.04944 -0.00001 0.00176 0.00152 0.00328 2.05272 D37 3.14014 -0.00002 0.00031 -0.00058 -0.00028 3.13986 D38 -0.00081 -0.00001 0.00041 -0.00041 0.00000 -0.00081 D39 -0.00875 -0.00001 -0.00054 -0.00045 -0.00099 -0.00974 D40 3.13349 0.00000 -0.00044 -0.00027 -0.00071 3.13278 D41 -0.91239 0.00000 -0.00025 -0.00007 -0.00032 -0.91271 D42 2.25825 0.00001 -0.00016 -0.00058 -0.00075 2.25750 D43 3.11014 -0.00001 -0.00006 -0.00013 -0.00019 3.10995 D44 -0.00240 -0.00001 0.00003 -0.00064 -0.00061 -0.00302 D45 1.09660 -0.00003 -0.00022 -0.00014 -0.00036 1.09623 D46 -2.01595 -0.00002 -0.00013 -0.00066 -0.00079 -2.01674 D47 1.10883 0.00000 0.00099 0.00010 0.00109 1.10992 D48 -0.92622 0.00003 0.00127 0.00051 0.00178 -0.92445 D49 -3.06707 0.00001 0.00109 0.00040 0.00149 -3.06558 D50 -0.06714 -0.00001 -0.00149 -0.00047 -0.00196 -0.06910 D51 1.86783 0.00001 -0.00163 -0.00019 -0.00182 1.86600 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011710 0.001800 NO RMS Displacement 0.002757 0.001200 NO Predicted change in Energy=-5.995654D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474250 -0.343961 1.713363 2 6 0 0.301665 0.861942 0.848501 3 6 0 -1.101338 0.945093 0.305441 4 6 0 -1.590429 -0.356865 -0.215944 5 6 0 -0.494149 -1.424113 -0.208164 6 6 0 0.074195 -1.512513 1.185611 7 1 0 0.936511 -0.222853 2.686119 8 1 0 0.647700 1.796428 1.325226 9 1 0 -0.794198 -2.393536 -0.653047 10 1 0 0.153362 -2.479194 1.660484 11 8 0 2.686911 0.231290 -0.218811 12 16 0 1.329971 0.487954 -0.681004 13 8 0 0.535135 -0.949687 -1.107259 14 6 0 -2.828718 -0.607919 -0.640453 15 1 0 -3.145903 -1.571431 -1.015315 16 1 0 -3.620000 0.129380 -0.646934 17 6 0 -1.800987 2.083045 0.295008 18 1 0 -2.804282 2.161565 -0.099006 19 1 0 -1.428691 3.018671 0.684842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493979 0.000000 3 C 2.475153 1.506733 0.000000 4 C 2.825826 2.489689 1.485311 0.000000 5 C 2.407652 2.641195 2.499121 1.530003 0.000000 6 C 1.343160 2.409029 2.862936 2.463910 1.507792 7 H 1.083793 2.226353 3.344332 3.850371 3.444806 8 H 2.182201 1.104659 2.196330 3.467145 3.745262 9 H 3.377812 3.748827 3.487045 2.230039 1.108030 10 H 2.159858 3.441584 3.890522 3.326571 2.241498 11 O 2.993339 2.688173 3.890396 4.317588 3.586031 12 S 2.675319 1.880602 2.663327 3.075506 2.684585 13 O 2.885570 2.676099 2.874710 2.379895 1.446679 14 C 4.064446 3.765206 2.508068 1.332890 2.510629 15 H 4.696581 4.613116 3.501077 2.129240 2.775787 16 H 4.749519 4.260566 2.813550 2.131043 3.518068 17 C 3.616461 2.493710 1.335871 2.501712 3.776396 18 H 4.506786 3.497671 2.131526 2.798143 4.266816 19 H 3.998291 2.769909 2.133267 3.497401 4.627003 6 7 8 9 10 6 C 0.000000 7 H 2.158318 0.000000 8 H 3.361174 2.452129 0.000000 9 H 2.216072 4.342494 4.852673 0.000000 10 H 1.079928 2.599293 4.317141 2.501527 0.000000 11 O 3.440863 3.421807 2.998681 4.381369 4.159007 12 S 3.010497 3.463751 2.490493 3.579925 3.958654 13 O 2.405513 3.883182 3.670259 2.014481 3.185207 14 C 3.546788 5.038979 4.661573 2.707002 4.205804 15 H 3.900843 5.673216 5.586772 2.517462 4.343856 16 H 4.438593 5.656421 4.988158 3.788179 5.134890 17 C 4.151808 4.304471 2.671996 4.685318 5.147623 18 H 4.840942 5.237929 3.752058 5.009626 5.777553 19 H 4.800110 4.484056 2.493063 5.611106 5.803558 11 12 13 14 15 11 O 0.000000 12 S 1.456291 0.000000 13 O 2.610399 1.697136 0.000000 14 C 5.595017 4.300846 3.413242 0.000000 15 H 6.156780 4.938247 3.734309 1.081426 0.000000 16 H 6.322246 4.963058 4.317572 1.081562 1.803671 17 C 4.882031 3.646891 4.076920 3.028631 4.108642 18 H 5.821814 4.497972 4.674203 2.822021 3.858962 19 H 5.052154 3.985007 4.776620 4.107145 5.187329 16 17 18 19 16 H 0.000000 17 C 2.830701 0.000000 18 H 2.257299 1.080747 0.000000 19 H 3.863090 1.079801 1.800361 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 0.541501 -0.120435 1.716379 2 6 0 0.333762 0.963169 0.709096 3 6 0 -1.072074 0.939637 0.167507 4 6 0 -1.525805 -0.430008 -0.185120 5 6 0 -0.400267 -1.457602 -0.050495 6 6 0 0.173050 -1.356123 1.340348 7 1 0 1.002126 0.133495 2.663982 8 1 0 0.654620 1.958868 1.063923 9 1 0 -0.674124 -2.482730 -0.369630 10 1 0 0.279992 -2.253592 1.931412 11 8 0 2.733517 0.269922 -0.284312 12 16 0 1.369062 0.429820 -0.767507 13 8 0 0.613663 -1.070909 -1.007204 14 6 0 -2.757468 -0.765745 -0.568375 15 1 0 -3.048481 -1.776756 -0.818676 16 1 0 -3.568951 -0.056907 -0.662292 17 6 0 -1.803106 2.047870 0.019306 18 1 0 -2.808968 2.049239 -0.375984 19 1 0 -1.456199 3.034595 0.287635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654312 0.9798836 0.8638748 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 351.2296284569 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: "H:\Transition_state\Exercise 3\Second butadiene frag\Endo_pdt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001225 0.000029 0.000338 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340876620604E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 0.000019703 0.000026249 -0.000002987 2 6 -0.000007664 -0.000019568 0.000078065 3 6 0.000023508 0.000002258 0.000012609 4 6 -0.000005286 -0.000001921 -0.000024919 5 6 0.000036206 -0.000029935 -0.000053407 6 6 -0.000016919 -0.000000816 0.000029329 7 1 0.000005689 0.000005192 -0.000001447 8 1 -0.000004623 -0.000013007 0.000024807 9 1 0.000003959 0.000008678 -0.000004519 10 1 -0.000003926 -0.000003143 0.000004616 11 8 0.000033384 0.000039712 0.000000445 12 16 -0.000032747 -0.000075135 -0.000087887 13 8 -0.000026611 0.000046600 0.000053810 14 6 -0.000017354 -0.000001429 -0.000005697 15 1 -0.000000873 0.000001357 -0.000004117 16 1 -0.000008339 0.000001457 0.000009127 17 6 -0.000003552 0.000009166 0.000002019 18 1 0.000003469 0.000003736 -0.000019087 19 1 0.000001974 0.000000549 -0.000010759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087887 RMS 0.000026574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056964 RMS 0.000016305 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= -7.86D-07 DEPred=-6.00D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00233 0.01177 0.01324 0.01474 0.01772 Eigenvalues --- 0.01990 0.02112 0.02929 0.02961 0.02999 Eigenvalues --- 0.03469 0.04937 0.05121 0.05349 0.07044 Eigenvalues --- 0.08082 0.08178 0.10612 0.11779 0.12534 Eigenvalues --- 0.14164 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21018 0.21554 Eigenvalues --- 0.24946 0.25040 0.28058 0.29033 0.30753 Eigenvalues --- 0.31248 0.32017 0.32808 0.33168 0.34244 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51980 0.58138 0.59438 Eigenvalues --- 0.93448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.23503902D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45723 -0.33018 -0.31753 0.19047 Iteration 1 RMS(Cart)= 0.00203116 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04807 0.00000 -0.00001 0.00001 0.00000 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 3.55382 0.00006 0.00013 0.00016 0.00029 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 2.52447 R9 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R10 2.51880 0.00002 0.00001 -0.00001 -0.00001 2.51879 R11 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R12 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R13 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R14 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R15 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R16 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R19 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R20 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 A1 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A2 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A3 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A4 1.93988 0.00002 0.00023 0.00025 0.00047 1.94035 A5 1.97884 -0.00001 0.00000 -0.00022 -0.00022 1.97862 A6 1.82052 0.00002 -0.00004 0.00018 0.00013 1.82065 A7 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A8 1.79979 -0.00005 -0.00028 -0.00054 -0.00082 1.79897 A9 1.92616 0.00001 0.00021 0.00012 0.00033 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 0.00011 0.00006 0.00017 2.13654 A16 1.89197 0.00001 -0.00041 -0.00003 -0.00045 1.89152 A17 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A18 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A19 2.00636 0.00000 0.00008 0.00007 0.00014 2.00651 A20 1.90237 0.00001 0.00029 -0.00011 0.00018 1.90255 A21 1.80293 0.00000 -0.00010 0.00005 -0.00006 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 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A26 1.68771 -0.00002 -0.00014 -0.00009 -0.00023 1.68748 A27 1.94637 0.00003 0.00039 0.00032 0.00071 1.94708 A28 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 A29 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A30 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A31 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A32 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A33 2.15881 0.00000 0.00004 0.00002 0.00005 2.15886 A34 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 D1 0.88573 -0.00002 -0.00053 -0.00018 -0.00071 0.88502 D2 -3.13853 -0.00001 -0.00051 0.00011 -0.00040 -3.13892 D3 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D4 -2.29381 -0.00001 -0.00001 -0.00053 -0.00054 -2.29435 D5 -0.03488 -0.00001 0.00002 -0.00024 -0.00023 -0.03511 D6 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D7 -0.00209 0.00001 0.00047 -0.00025 0.00022 -0.00187 D8 3.10869 0.00000 0.00015 0.00007 0.00022 3.10891 D9 -3.10290 0.00001 -0.00009 0.00013 0.00004 -3.10285 D10 0.00788 0.00000 -0.00041 0.00045 0.00004 0.00793 D11 -0.79134 0.00000 0.00096 0.00086 0.00183 -0.78951 D12 2.36084 0.00001 0.00221 0.00109 0.00329 2.36413 D13 -3.04812 0.00000 0.00088 0.00079 0.00166 -3.04645 D14 0.10406 0.00001 0.00212 0.00101 0.00313 0.10720 D15 1.15013 0.00001 0.00086 0.00089 0.00175 1.15188 D16 -1.98088 0.00002 0.00211 0.00111 0.00322 -1.97766 D17 -0.99641 -0.00003 -0.00026 -0.00049 -0.00075 -0.99716 D18 1.00848 -0.00001 0.00015 -0.00020 -0.00005 1.00843 D19 -3.02473 -0.00004 -0.00038 -0.00062 -0.00100 -3.02573 D20 -1.01985 -0.00002 0.00003 -0.00033 -0.00030 -1.02015 D21 1.13472 -0.00002 -0.00017 -0.00058 -0.00076 1.13396 D22 3.13960 0.00000 0.00023 -0.00029 -0.00006 3.13954 D23 -0.10625 -0.00001 -0.00118 -0.00105 -0.00223 -0.10848 D24 3.02806 -0.00001 -0.00155 -0.00122 -0.00277 3.02529 D25 3.02446 -0.00002 -0.00246 -0.00128 -0.00374 3.02073 D26 -0.12442 -0.00002 -0.00283 -0.00145 -0.00428 -0.12869 D27 3.13135 -0.00002 -0.00052 -0.00082 -0.00134 3.13001 D28 -0.01847 0.00000 -0.00120 0.00036 -0.00083 -0.01930 D29 0.00166 -0.00001 0.00088 -0.00057 0.00031 0.00197 D30 3.13503 0.00001 0.00020 0.00062 0.00082 3.13585 D31 0.94547 -0.00001 0.00097 0.00061 0.00158 0.94705 D32 -3.07249 0.00000 0.00089 0.00062 0.00151 -3.07098 D33 -1.09588 -0.00001 0.00086 0.00071 0.00156 -1.09432 D34 -2.18911 -0.00001 0.00133 0.00077 0.00210 -2.18701 D35 0.07612 0.00000 0.00124 0.00078 0.00203 0.07815 D36 2.05272 -0.00001 0.00121 0.00087 0.00208 2.05480 D37 3.13986 0.00000 -0.00023 0.00021 -0.00002 3.13984 D38 -0.00081 -0.00001 0.00011 -0.00041 -0.00029 -0.00110 D39 -0.00974 0.00000 -0.00064 0.00002 -0.00062 -0.01036 D40 3.13278 -0.00001 -0.00029 -0.00060 -0.00089 3.13189 D41 -0.91271 0.00000 -0.00054 0.00007 -0.00046 -0.91318 D42 2.25750 0.00000 -0.00024 -0.00023 -0.00047 2.25704 D43 3.10995 -0.00001 -0.00053 0.00013 -0.00040 3.10956 D44 -0.00302 0.00000 -0.00023 -0.00017 -0.00040 -0.00341 D45 1.09623 -0.00002 -0.00064 0.00010 -0.00053 1.09570 D46 -2.01674 -0.00002 -0.00034 -0.00020 -0.00053 -2.01727 D47 1.10992 0.00001 0.00014 -0.00018 -0.00003 1.10989 D48 -0.92445 0.00001 0.00050 -0.00013 0.00037 -0.92408 D49 -3.06558 0.00000 0.00032 -0.00018 0.00014 -3.06544 D50 -0.06910 0.00001 -0.00038 0.00023 -0.00015 -0.06925 D51 1.86600 0.00001 -0.00017 0.00020 0.00003 1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008650 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-2.926575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473909 -0.345119 1.713622 2 6 0 0.301200 0.861531 0.849882 3 6 0 -1.101302 0.945012 0.305628 4 6 0 -1.590621 -0.357028 -0.215464 5 6 0 -0.493826 -1.423846 -0.209054 6 6 0 0.074146 -1.513304 1.184841 7 1 0 0.935916 -0.224696 2.686581 8 1 0 0.646714 1.795558 1.327859 9 1 0 -0.793310 -2.392886 -0.655074 10 1 0 0.153292 -2.480359 1.658969 11 8 0 2.687045 0.233556 -0.218252 12 16 0 1.329788 0.489362 -0.680067 13 8 0 0.535226 -0.947933 -1.107487 14 6 0 -2.829477 -0.608498 -0.638061 15 1 0 -3.146829 -1.572000 -1.012790 16 1 0 -3.621173 0.128381 -0.642730 17 6 0 -1.799912 2.083595 0.292447 18 1 0 -2.802395 2.162482 -0.103583 19 1 0 -1.427388 3.019490 0.681392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493948 0.000000 3 C 2.475515 1.506716 0.000000 4 C 2.825562 2.489746 1.485354 0.000000 5 C 2.407664 2.641280 2.499083 1.530066 0.000000 6 C 1.343160 2.409065 2.863217 2.463590 1.507825 7 H 1.083790 2.226256 3.344759 3.850034 3.444825 8 H 2.182011 1.104648 2.196348 3.467151 3.745330 9 H 3.377857 3.748877 3.487029 2.230175 1.108000 10 H 2.159868 3.441617 3.890849 3.326149 2.241538 11 O 2.994156 2.688404 3.890012 4.318243 3.586782 12 S 2.675563 1.880757 2.662595 3.075877 2.684732 13 O 2.885447 2.675860 2.873737 2.379937 1.446591 14 C 4.063513 3.765116 2.508093 1.332887 2.510797 15 H 4.695562 4.613082 3.501108 2.129241 2.776034 16 H 4.748293 4.260329 2.813542 2.131037 3.518207 17 C 3.617824 2.493761 1.335889 2.501683 3.776176 18 H 4.508266 3.497695 2.131526 2.798007 4.266423 19 H 4.000127 2.770052 2.133304 3.497408 4.626842 6 7 8 9 10 6 C 0.000000 7 H 2.158329 0.000000 8 H 3.361080 2.451773 0.000000 9 H 2.216174 4.342572 4.852706 0.000000 10 H 1.079933 2.599327 4.317009 2.501700 0.000000 11 O 3.442010 3.422645 2.998876 4.381995 4.160432 12 S 3.010846 3.464005 2.490884 3.579878 3.959101 13 O 2.405620 3.883114 3.670162 2.014342 3.185512 14 C 3.545795 5.037730 4.661355 2.707454 4.204416 15 H 3.899705 5.671805 5.586596 2.518108 4.342143 16 H 4.437400 5.654735 4.987741 3.788634 5.133218 17 C 4.152848 4.306372 2.672269 4.685075 5.148986 18 H 4.842100 5.240096 3.752334 5.009186 5.779156 19 H 4.801488 4.486728 2.493557 5.610883 5.805389 11 12 13 14 15 11 O 0.000000 12 S 1.456316 0.000000 13 O 2.610934 1.697008 0.000000 14 C 5.596186 4.301923 3.414206 0.000000 15 H 6.158360 4.939637 3.735767 1.081420 0.000000 16 H 6.323357 4.964243 4.318577 1.081571 1.803674 17 C 4.880188 3.644501 4.074660 3.028731 4.108674 18 H 5.819610 4.495175 4.671426 2.822186 3.858970 19 H 5.049687 3.982102 4.774137 4.107202 5.187341 16 17 18 19 16 H 0.000000 17 C 2.830973 0.000000 18 H 2.258018 1.080757 0.000000 19 H 3.863224 1.079792 1.800359 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 0.541169 -0.125998 1.716358 2 6 0 0.334310 0.960714 0.712293 3 6 0 -1.071074 0.939832 0.169473 4 6 0 -1.526368 -0.428710 -0.185604 5 6 0 -0.401322 -1.457392 -0.054503 6 6 0 0.171790 -1.360321 1.336776 7 1 0 1.001831 0.124911 2.664743 8 1 0 0.655637 1.955068 1.070421 9 1 0 -0.675628 -2.481352 -0.376876 10 1 0 0.277866 -2.259547 1.925330 11 8 0 2.733889 0.269719 -0.283732 12 16 0 1.369283 0.431101 -0.766081 13 8 0 0.612686 -1.068201 -1.009985 14 6 0 -2.758917 -0.762673 -0.567546 15 1 0 -3.051084 -1.772872 -0.819748 16 1 0 -3.570115 -0.053065 -0.658156 17 6 0 -1.800020 2.049386 0.020720 18 1 0 -2.805094 2.052666 -0.376585 19 1 0 -1.451931 3.035394 0.290114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654138 0.9799920 0.8638253 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 351.2281299594 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: "H:\Transition_state\Exercise 3\Second butadiene frag\Endo_pdt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001124 0.000001 0.000373 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340880373477E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 -0.000005474 0.000032572 -0.000013981 2 6 -0.000003067 -0.000022594 0.000067986 3 6 0.000006713 0.000014713 -0.000031205 4 6 0.000002274 -0.000010363 0.000000018 5 6 -0.000018245 0.000017455 0.000000261 6 6 0.000007133 -0.000015713 0.000002962 7 1 0.000008546 -0.000001898 0.000002418 8 1 0.000000790 -0.000004732 0.000003968 9 1 -0.000007724 0.000001181 -0.000000963 10 1 -0.000001946 0.000000592 0.000000807 11 8 -0.000028235 0.000019607 -0.000008030 12 16 0.000010385 -0.000034356 -0.000034377 13 8 0.000028880 0.000016976 0.000012649 14 6 -0.000007092 -0.000005201 0.000007375 15 1 0.000000226 0.000000707 -0.000004905 16 1 -0.000001348 0.000002140 -0.000002713 17 6 0.000009289 -0.000007768 -0.000007804 18 1 -0.000000441 -0.000000778 0.000001256 19 1 -0.000000664 -0.000002540 0.000004279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067986 RMS 0.000015846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032305 RMS 0.000007863 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= -3.75D-07 DEPred=-2.93D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01062 0.01189 0.01331 0.01757 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03581 0.04943 0.05122 0.05356 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11614 0.12303 Eigenvalues --- 0.14081 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17900 0.20817 0.21302 Eigenvalues --- 0.24962 0.25044 0.28100 0.28827 0.30712 Eigenvalues --- 0.31339 0.32051 0.32816 0.33168 0.34136 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37520 0.51967 0.58225 0.59380 Eigenvalues --- 0.94197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.88359060D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28932 -0.25873 -0.13347 0.11856 -0.01568 Iteration 1 RMS(Cart)= 0.00037593 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 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 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R9 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R10 2.51879 0.00001 -0.00001 0.00003 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 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R16 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R17 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R18 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R19 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R20 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 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 0.00020 -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 1.92657 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 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A17 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A18 1.85245 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 0.00000 0.00004 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 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A26 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A27 1.94708 0.00001 0.00025 0.00001 0.00027 1.94734 A28 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A31 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A32 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A33 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A34 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 D1 0.88502 -0.00001 -0.00015 -0.00021 -0.00036 0.88466 D2 -3.13892 0.00000 -0.00007 -0.00008 -0.00015 -3.13908 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 -0.00013 -0.00002 2.06131 D7 -0.00187 0.00000 0.00007 0.00015 0.00022 -0.00165 D8 3.10891 0.00000 0.00017 -0.00005 0.00013 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 -0.78951 0.00001 0.00017 0.00022 0.00039 -0.78912 D12 2.36413 0.00000 0.00035 0.00012 0.00047 2.36460 D13 -3.04645 0.00000 0.00017 0.00008 0.00025 -3.04620 D14 0.10720 0.00000 0.00035 -0.00002 0.00033 0.10753 D15 1.15188 0.00001 0.00026 0.00018 0.00044 1.15232 D16 -1.97766 0.00001 0.00044 0.00008 0.00052 -1.97714 D17 -0.99716 -0.00001 -0.00071 -0.00009 -0.00080 -0.99796 D18 1.00843 0.00000 -0.00044 -0.00010 -0.00053 1.00790 D19 -3.02573 -0.00001 -0.00076 -0.00015 -0.00091 -3.02664 D20 -1.02015 -0.00001 -0.00048 -0.00016 -0.00064 -1.02078 D21 1.13396 -0.00001 -0.00067 -0.00007 -0.00074 1.13322 D22 3.13954 0.00000 -0.00039 -0.00008 -0.00047 3.13908 D23 -0.10848 -0.00001 -0.00011 -0.00019 -0.00030 -0.10878 D24 3.02529 -0.00001 0.00009 -0.00036 -0.00027 3.02501 D25 3.02073 0.00000 -0.00029 -0.00009 -0.00038 3.02034 D26 -0.12869 0.00000 -0.00010 -0.00026 -0.00036 -0.12905 D27 3.13001 0.00000 -0.00012 0.00009 -0.00003 3.12998 D28 -0.01930 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D29 0.00197 0.00000 0.00009 -0.00003 0.00006 0.00203 D30 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D31 0.94705 0.00000 0.00002 0.00014 0.00015 0.94720 D32 -3.07098 0.00000 0.00008 0.00008 0.00015 -3.07083 D33 -1.09432 0.00000 0.00007 0.00013 0.00020 -1.09412 D34 -2.18701 0.00000 -0.00018 0.00030 0.00012 -2.18689 D35 0.07815 0.00000 -0.00011 0.00024 0.00013 0.07827 D36 2.05480 0.00000 -0.00012 0.00029 0.00018 2.05498 D37 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D38 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D39 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D40 3.13189 0.00000 -0.00007 0.00010 0.00003 3.13192 D41 -0.91318 0.00000 0.00000 -0.00012 -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 1.09564 D46 -2.01727 0.00000 -0.00012 0.00015 0.00004 -2.01723 D47 1.10989 0.00000 -0.00042 -0.00016 -0.00058 1.10931 D48 -0.92408 -0.00001 -0.00042 -0.00020 -0.00062 -0.92470 D49 -3.06544 -0.00001 -0.00041 -0.00019 -0.00060 -3.06604 D50 -0.06925 0.00001 0.00057 0.00021 0.00078 -0.06847 D51 1.86604 0.00000 0.00068 0.00011 0.00080 1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002391 0.001800 NO RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-4.767584D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473924 -0.345362 1.713755 2 6 0 0.301126 0.861357 0.850219 3 6 0 -1.101250 0.944958 0.305651 4 6 0 -1.590655 -0.357088 -0.215367 5 6 0 -0.493878 -1.423915 -0.208955 6 6 0 0.074045 -1.513506 1.184954 7 1 0 0.936135 -0.225054 2.686642 8 1 0 0.646636 1.795289 1.328373 9 1 0 -0.793408 -2.392898 -0.655065 10 1 0 0.153145 -2.480592 1.659026 11 8 0 2.686966 0.234821 -0.218835 12 16 0 1.329377 0.489613 -0.680171 13 8 0 0.535329 -0.948011 -1.107228 14 6 0 -2.829542 -0.608519 -0.637919 15 1 0 -3.146908 -1.571966 -1.012779 16 1 0 -3.621203 0.128406 -0.642603 17 6 0 -1.799661 2.083643 0.292078 18 1 0 -2.802038 2.162617 -0.104207 19 1 0 -1.427134 3.019506 0.681090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489763 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530059 0.000000 6 C 1.343166 2.409064 2.863308 2.463621 1.507828 7 H 1.083800 2.226203 3.344994 3.850163 3.444805 8 H 2.181910 1.104643 2.196390 3.467179 3.745320 9 H 3.377845 3.748875 3.486979 2.230125 1.107998 10 H 2.159885 3.441612 3.890954 3.326177 2.241552 11 O 2.994841 2.688430 3.889725 4.318380 3.587377 12 S 2.675792 1.880847 2.662167 3.075635 2.684752 13 O 2.885290 2.675866 2.873665 2.380003 1.446599 14 C 4.063558 3.765125 2.508108 1.332895 2.510818 15 H 4.695633 4.613108 3.501126 2.129253 2.776080 16 H 4.748362 4.260329 2.813558 2.131047 3.518226 17 C 3.618068 2.493754 1.335877 2.501670 3.776118 18 H 4.508533 3.497689 2.131515 2.797984 4.266355 19 H 4.000344 2.770034 2.133285 3.497393 4.626784 6 7 8 9 10 6 C 0.000000 7 H 2.158327 0.000000 8 H 3.361034 2.451630 0.000000 9 H 2.216185 4.342565 4.852696 0.000000 10 H 1.079933 2.599331 4.316946 2.501733 0.000000 11 O 3.443056 3.423258 2.998643 4.382717 4.161740 12 S 3.011152 3.464220 2.491018 3.579904 3.959480 13 O 2.405549 3.882880 3.670181 2.014372 3.185440 14 C 3.545798 5.037864 4.661374 2.707424 4.204406 15 H 3.899742 5.671960 5.586625 2.518105 4.342176 16 H 4.437420 5.654922 4.987755 3.788608 5.133232 17 C 4.153009 4.306809 2.672344 4.684980 5.149198 18 H 4.842279 5.240586 3.752408 5.009067 5.779401 19 H 4.801626 4.487143 2.493633 5.610796 5.805576 11 12 13 14 15 11 O 0.000000 12 S 1.456295 0.000000 13 O 2.611106 1.696954 0.000000 14 C 5.596312 4.301661 3.414361 0.000000 15 H 6.158646 4.939420 3.735922 1.081421 0.000000 16 H 6.323282 4.963882 4.318716 1.081577 1.803677 17 C 4.879446 3.643773 4.074452 3.028743 4.108674 18 H 5.818823 4.494359 4.671196 2.822197 3.858956 19 H 5.048777 3.981425 4.773943 4.107200 5.187333 16 17 18 19 16 H 0.000000 17 C 2.831006 0.000000 18 H 2.258078 1.080758 0.000000 19 H 3.863232 1.079790 1.800364 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 0.541118 -0.127370 1.716508 2 6 0 0.334553 0.960019 0.713193 3 6 0 -1.070681 0.939923 0.169949 4 6 0 -1.526445 -0.428297 -0.185797 5 6 0 -0.401731 -1.457390 -0.055161 6 6 0 0.171278 -1.361349 1.336234 7 1 0 1.002002 0.122788 2.664996 8 1 0 0.656153 1.954017 1.072048 9 1 0 -0.676370 -2.481056 -0.378183 10 1 0 0.277005 -2.260954 1.924273 11 8 0 2.733944 0.270148 -0.284133 12 16 0 1.369112 0.431230 -0.765881 13 8 0 0.612607 -1.067987 -1.010217 14 6 0 -2.759102 -0.761649 -0.567950 15 1 0 -3.051569 -1.771592 -0.820834 16 1 0 -3.570050 -0.051709 -0.658260 17 6 0 -1.799092 2.049830 0.021328 18 1 0 -2.804037 2.053674 -0.376301 19 1 0 -1.450723 3.035570 0.291330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651822 0.9800486 0.8638627 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 351.2264890026 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: "H:\Transition_state\Exercise 3\Second butadiene frag\Endo_pdt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 -0.000001 0.000108 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340880977798E-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 -0.000005770 0.000018060 -0.000012894 2 6 -0.000003577 -0.000006735 0.000028738 3 6 -0.000000537 -0.000004678 -0.000006123 4 6 0.000001669 -0.000003796 -0.000004758 5 6 -0.000019113 0.000011688 0.000011803 6 6 0.000010384 -0.000009879 -0.000004560 7 1 0.000003266 -0.000002504 0.000002385 8 1 0.000000445 -0.000000580 -0.000002496 9 1 -0.000001491 -0.000000643 -0.000002743 10 1 -0.000000700 0.000002447 -0.000000762 11 8 -0.000023167 0.000004502 -0.000007387 12 16 0.000019776 -0.000014953 -0.000003558 13 8 0.000017185 0.000001899 -0.000000969 14 6 0.000006114 0.000001876 -0.000003763 15 1 -0.000000813 -0.000000912 0.000003331 16 1 0.000000235 -0.000000736 0.000001862 17 6 -0.000006277 0.000001817 0.000005048 18 1 0.000000949 0.000001196 -0.000002419 19 1 0.000001422 0.000001929 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028738 RMS 0.000008498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024725 RMS 0.000003891 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= -6.04D-08 DEPred=-4.77D-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 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02000 0.02104 0.02918 0.02965 0.03058 Eigenvalues --- 0.03795 0.04963 0.05106 0.05402 0.06868 Eigenvalues --- 0.07891 0.08241 0.10571 0.11799 0.12308 Eigenvalues --- 0.14185 0.15983 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.17803 0.20513 0.21314 Eigenvalues --- 0.24976 0.25050 0.28103 0.28683 0.30402 Eigenvalues --- 0.31436 0.32165 0.32816 0.33167 0.33886 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37451 0.51874 0.58401 0.59571 Eigenvalues --- 0.93845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.12468865D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11431 -0.08301 -0.07400 0.04189 0.00080 Iteration 1 RMS(Cart)= 0.00006997 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 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R16 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R20 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 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 1.92657 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 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A26 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A27 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 A28 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A30 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A31 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A32 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A33 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D2 -3.13908 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 -0.78912 0.00000 -0.00002 0.00007 0.00004 -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 0.10753 0.00000 -0.00002 0.00001 -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 -0.99796 0.00000 -0.00015 -0.00002 -0.00017 -0.99812 D18 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00778 D19 -3.02664 0.00000 -0.00016 -0.00003 -0.00019 -3.02682 D20 -1.02078 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D21 1.13322 0.00000 -0.00014 -0.00001 -0.00015 1.13308 D22 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 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 3.02034 0.00000 0.00005 -0.00007 -0.00001 3.02033 D26 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D27 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D28 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D29 0.00203 0.00000 -0.00004 -0.00002 -0.00006 0.00198 D30 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D31 0.94720 0.00000 -0.00006 0.00000 -0.00006 0.94714 D32 -3.07083 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D33 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D34 -2.18689 0.00000 -0.00007 0.00008 0.00000 -2.18688 D35 0.07827 0.00000 -0.00006 0.00012 0.00005 0.07833 D36 2.05498 0.00000 -0.00006 0.00011 0.00004 2.05502 D37 3.13962 0.00000 -0.00002 0.00014 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 3.13192 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 0.00003 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 1.09564 0.00001 -0.00001 0.00011 0.00011 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 0.000025 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=-5.099124D-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(1,7) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,9) 1.108 -DE/DX = 0.0 ! ! R13 R(5,13) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4563 -DE/DX = 0.0 ! ! R16 R(12,13) 1.697 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0808 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5908 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,12) 103.0453 -DE/DX = 0.0 ! ! A9 A(8,2,12) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,17) 122.5186 -DE/DX = 0.0 ! ! A12 A(4,3,17) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,14) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,14) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.4751 -DE/DX = 0.0 ! ! A18 A(4,5,13) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,13) 109.0028 -DE/DX = 0.0 ! ! A21 A(9,5,13) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.1182 -DE/DX = 0.0 ! ! A25 A(2,12,11) 106.6462 -DE/DX = 0.0 ! ! A26 A(2,12,13) 96.6843 -DE/DX = 0.0 ! ! A27 A(11,12,13) 111.5745 -DE/DX = 0.0 ! ! A28 A(5,13,12) 117.0874 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.4164 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.5851 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9984 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.4292 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.6929 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8765 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6874 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8558 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -59.7291 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -131.479 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -2.0221 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 118.1046 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 178.1348 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.7654 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.2135 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 135.4817 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -174.5344 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 6.1608 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 66.0232 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) -113.2817 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) -57.1787 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) 57.7483 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) -173.4136 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -58.4867 -DE/DX = 0.0 ! ! D21 D(8,2,12,11) 64.9289 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) 179.8559 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2328 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) 173.3204 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 173.053 -DE/DX = 0.0 ! ! D26 D(17,3,4,14) -7.3939 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) 179.3345 -DE/DX = 0.0 ! ! D28 D(2,3,17,19) -1.1193 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) 0.1163 -DE/DX = 0.0 ! ! D30 D(4,3,17,19) 179.6625 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,13) -62.6886 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) -125.2994 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) 4.4848 -DE/DX = 0.0 ! ! D36 D(14,4,5,13) 117.7416 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) 179.8867 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) -0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,14,15) -0.6043 -DE/DX = 0.0 ! ! D40 D(5,4,14,16) 179.4461 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 129.3175 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 178.1604 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -0.1944 -DE/DX = 0.0 ! ! D45 D(13,5,6,1) 62.7758 -DE/DX = 0.0 ! ! D46 D(13,5,6,10) -115.579 -DE/DX = 0.0 ! ! D47 D(4,5,13,12) 63.5587 -DE/DX = 0.0 ! ! D48 D(6,5,13,12) -52.9813 -DE/DX = 0.0 ! ! D49 D(9,5,13,12) -175.6714 -DE/DX = 0.0 ! ! D50 D(2,12,13,5) -3.923 -DE/DX = 0.0 ! ! D51 D(11,12,13,5) 106.9619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473924 -0.345362 1.713755 2 6 0 0.301126 0.861357 0.850219 3 6 0 -1.101250 0.944958 0.305651 4 6 0 -1.590655 -0.357088 -0.215367 5 6 0 -0.493878 -1.423915 -0.208955 6 6 0 0.074045 -1.513506 1.184954 7 1 0 0.936135 -0.225054 2.686642 8 1 0 0.646636 1.795289 1.328373 9 1 0 -0.793408 -2.392898 -0.655065 10 1 0 0.153145 -2.480592 1.659026 11 8 0 2.686966 0.234821 -0.218835 12 16 0 1.329377 0.489613 -0.680171 13 8 0 0.535329 -0.948011 -1.107228 14 6 0 -2.829542 -0.608519 -0.637919 15 1 0 -3.146908 -1.571966 -1.012779 16 1 0 -3.621203 0.128406 -0.642603 17 6 0 -1.799661 2.083643 0.292078 18 1 0 -2.802038 2.162617 -0.104207 19 1 0 -1.427134 3.019506 0.681090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489763 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530059 0.000000 6 C 1.343166 2.409064 2.863308 2.463621 1.507828 7 H 1.083800 2.226203 3.344994 3.850163 3.444805 8 H 2.181910 1.104643 2.196390 3.467179 3.745320 9 H 3.377845 3.748875 3.486979 2.230125 1.107998 10 H 2.159885 3.441612 3.890954 3.326177 2.241552 11 O 2.994841 2.688430 3.889725 4.318380 3.587377 12 S 2.675792 1.880847 2.662167 3.075635 2.684752 13 O 2.885290 2.675866 2.873665 2.380003 1.446599 14 C 4.063558 3.765125 2.508108 1.332895 2.510818 15 H 4.695633 4.613108 3.501126 2.129253 2.776080 16 H 4.748362 4.260329 2.813558 2.131047 3.518226 17 C 3.618068 2.493754 1.335877 2.501670 3.776118 18 H 4.508533 3.497689 2.131515 2.797984 4.266355 19 H 4.000344 2.770034 2.133285 3.497393 4.626784 6 7 8 9 10 6 C 0.000000 7 H 2.158327 0.000000 8 H 3.361034 2.451630 0.000000 9 H 2.216185 4.342565 4.852696 0.000000 10 H 1.079933 2.599331 4.316946 2.501733 0.000000 11 O 3.443056 3.423258 2.998643 4.382717 4.161740 12 S 3.011152 3.464220 2.491018 3.579904 3.959480 13 O 2.405549 3.882880 3.670181 2.014372 3.185440 14 C 3.545798 5.037864 4.661374 2.707424 4.204406 15 H 3.899742 5.671960 5.586625 2.518105 4.342176 16 H 4.437420 5.654922 4.987755 3.788608 5.133232 17 C 4.153009 4.306809 2.672344 4.684980 5.149198 18 H 4.842279 5.240586 3.752408 5.009067 5.779401 19 H 4.801626 4.487143 2.493633 5.610796 5.805576 11 12 13 14 15 11 O 0.000000 12 S 1.456295 0.000000 13 O 2.611106 1.696954 0.000000 14 C 5.596312 4.301661 3.414361 0.000000 15 H 6.158646 4.939420 3.735922 1.081421 0.000000 16 H 6.323282 4.963882 4.318716 1.081577 1.803677 17 C 4.879446 3.643773 4.074452 3.028743 4.108674 18 H 5.818823 4.494359 4.671196 2.822197 3.858956 19 H 5.048777 3.981425 4.773943 4.107200 5.187333 16 17 18 19 16 H 0.000000 17 C 2.831006 0.000000 18 H 2.258078 1.080758 0.000000 19 H 3.863232 1.079790 1.800364 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 0.541118 -0.127370 1.716508 2 6 0 0.334553 0.960019 0.713193 3 6 0 -1.070681 0.939923 0.169949 4 6 0 -1.526445 -0.428297 -0.185797 5 6 0 -0.401731 -1.457390 -0.055161 6 6 0 0.171278 -1.361349 1.336234 7 1 0 1.002002 0.122788 2.664996 8 1 0 0.656153 1.954017 1.072048 9 1 0 -0.676370 -2.481056 -0.378183 10 1 0 0.277005 -2.260954 1.924273 11 8 0 2.733944 0.270148 -0.284133 12 16 0 1.369112 0.431230 -0.765881 13 8 0 0.612607 -1.067987 -1.010217 14 6 0 -2.759102 -0.761649 -0.567950 15 1 0 -3.051569 -1.771592 -0.820834 16 1 0 -3.570050 -0.051709 -0.658260 17 6 0 -1.799092 2.049830 0.021328 18 1 0 -2.804037 2.053674 -0.376301 19 1 0 -1.450723 3.035570 0.291330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651822 0.9800486 0.8638627 ********************************************************************** 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.845601 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830683 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.659602 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812493 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572709 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 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 0.154399 8 H 0.181509 9 H 0.149294 10 H 0.169317 11 O -0.659602 12 S 1.187507 13 O -0.572709 14 C -0.320848 15 H 0.158994 16 H 0.159421 17 C -0.384550 18 H 0.165137 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 11 O -0.659602 12 S 1.187507 13 O -0.572709 14 C -0.002433 17 C -0.057606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264890026D+02 E-N=-6.304228013204D+02 KE=-3.450288688136D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|ZWL115|26-Jan-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,0.4739239823,-0.3453618619,1.7137545671|C ,0.3011259277,0.8613574771,0.8502186136|C,-1.1012499952,0.9449577185,0 .3056514183|C,-1.5906548495,-0.3570880833,-0.2153673309|C,-0.493878374 1,-1.4239149836,-0.2089545501|C,0.0740445057,-1.5135061412,1.184954219 8|H,0.9361346371,-0.2250544744,2.6866421999|H,0.646635931,1.7952885382 ,1.3283730102|H,-0.7934081367,-2.3928976733,-0.655065095|H,0.153144526 8,-2.4805923964,1.6590255746|O,2.6869659415,0.2348211668,-0.2188351094 |S,1.329377255,0.4896127668,-0.6801707744|O,0.5353292712,-0.9480107276 ,-1.10722785|C,-2.8295418325,-0.6085187158,-0.6379189332|H,-3.14690843 93,-1.5719658018,-1.0127790298|H,-3.621203203,0.1284060521,-0.64260317 97|C,-1.7996609648,2.0836430157,0.2920777242|H,-2.8020378331,2.1626166 098,-0.1042068175|H,-1.4271343504,3.0195055143,0.6810903422||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.945e-009|RMSF=8.498e-00 6|Dipole=-1.4275208,0.4470843,0.2617134|PG=C01 [X(C8H8O2S1)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 12:05:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition_state\Exercise 3\Second butadiene frag\Endo_pdt_freq_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4739239823,-0.3453618619,1.7137545671 C,0,0.3011259277,0.8613574771,0.8502186136 C,0,-1.1012499952,0.9449577185,0.3056514183 C,0,-1.5906548495,-0.3570880833,-0.2153673309 C,0,-0.4938783741,-1.4239149836,-0.2089545501 C,0,0.0740445057,-1.5135061412,1.1849542198 H,0,0.9361346371,-0.2250544744,2.6866421999 H,0,0.646635931,1.7952885382,1.3283730102 H,0,-0.7934081367,-2.3928976733,-0.655065095 H,0,0.1531445268,-2.4805923964,1.6590255746 O,0,2.6869659415,0.2348211668,-0.2188351094 S,0,1.329377255,0.4896127668,-0.6801707744 O,0,0.5353292712,-0.9480107276,-1.10722785 C,0,-2.8295418325,-0.6085187158,-0.6379189332 H,0,-3.1469084393,-1.5719658018,-1.0127790298 H,0,-3.621203203,0.1284060521,-0.6426031797 C,0,-1.7996609648,2.0836430157,0.2920777242 H,0,-2.8020378331,2.1626166098,-0.1042068175 H,0,-1.4271343504,3.0195055143,0.6810903422 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(1,7) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.8808 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4563 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.697 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0808 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1358 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5908 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.2338 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1861 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 113.3623 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 104.3265 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 113.6192 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 103.0453 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 110.3841 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6318 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 122.5186 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 124.8457 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9343 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 125.6478 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 122.4163 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3785 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 114.4751 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 106.1415 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 114.9652 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 109.0028 calculate D2E/DX2 analytically ! ! A21 A(9,5,13) 103.2986 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1134 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.7454 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 119.1182 calculate D2E/DX2 analytically ! ! A25 A(2,12,11) 106.6462 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 96.6843 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 111.5745 calculate D2E/DX2 analytically ! ! A28 A(5,13,12) 117.0874 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.5851 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9984 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 123.4292 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 123.6929 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.8765 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.6874 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8558 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,12) -59.7291 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -131.479 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -2.0221 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,12) 118.1046 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 178.1348 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.7654 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -45.2135 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) 135.4817 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -174.5344 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) 6.1608 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,4) 66.0232 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,17) -113.2817 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) -57.1787 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) 57.7483 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,11) -173.4136 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) -58.4867 calculate D2E/DX2 analytically ! ! D21 D(8,2,12,11) 64.9289 calculate D2E/DX2 analytically ! ! D22 D(8,2,12,13) 179.8559 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -6.2328 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,14) 173.3204 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,5) 173.053 calculate D2E/DX2 analytically ! ! D26 D(17,3,4,14) -7.3939 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,18) 179.3345 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,19) -1.1193 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,18) 0.1163 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,19) 179.6625 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 54.2705 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -175.9453 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,13) -62.6886 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,6) -125.2994 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,9) 4.4848 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,13) 117.7416 calculate D2E/DX2 analytically ! ! D37 D(3,4,14,15) 179.8867 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,16) -0.0629 calculate D2E/DX2 analytically ! ! D39 D(5,4,14,15) -0.6043 calculate D2E/DX2 analytically ! ! D40 D(5,4,14,16) 179.4461 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -52.3277 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,10) 129.3175 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 178.1604 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,10) -0.1944 calculate D2E/DX2 analytically ! ! D45 D(13,5,6,1) 62.7758 calculate D2E/DX2 analytically ! ! D46 D(13,5,6,10) -115.579 calculate D2E/DX2 analytically ! ! D47 D(4,5,13,12) 63.5587 calculate D2E/DX2 analytically ! ! D48 D(6,5,13,12) -52.9813 calculate D2E/DX2 analytically ! ! D49 D(9,5,13,12) -175.6714 calculate D2E/DX2 analytically ! ! D50 D(2,12,13,5) -3.923 calculate D2E/DX2 analytically ! ! D51 D(11,12,13,5) 106.9619 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 0.473924 -0.345362 1.713755 2 6 0 0.301126 0.861357 0.850219 3 6 0 -1.101250 0.944958 0.305651 4 6 0 -1.590655 -0.357088 -0.215367 5 6 0 -0.493878 -1.423915 -0.208955 6 6 0 0.074045 -1.513506 1.184954 7 1 0 0.936135 -0.225054 2.686642 8 1 0 0.646636 1.795289 1.328373 9 1 0 -0.793408 -2.392898 -0.655065 10 1 0 0.153145 -2.480592 1.659026 11 8 0 2.686966 0.234821 -0.218835 12 16 0 1.329377 0.489613 -0.680171 13 8 0 0.535329 -0.948011 -1.107228 14 6 0 -2.829542 -0.608519 -0.637919 15 1 0 -3.146908 -1.571966 -1.012779 16 1 0 -3.621203 0.128406 -0.642603 17 6 0 -1.799661 2.083643 0.292078 18 1 0 -2.802038 2.162617 -0.104207 19 1 0 -1.427134 3.019506 0.681090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493896 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489763 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530059 0.000000 6 C 1.343166 2.409064 2.863308 2.463621 1.507828 7 H 1.083800 2.226203 3.344994 3.850163 3.444805 8 H 2.181910 1.104643 2.196390 3.467179 3.745320 9 H 3.377845 3.748875 3.486979 2.230125 1.107998 10 H 2.159885 3.441612 3.890954 3.326177 2.241552 11 O 2.994841 2.688430 3.889725 4.318380 3.587377 12 S 2.675792 1.880847 2.662167 3.075635 2.684752 13 O 2.885290 2.675866 2.873665 2.380003 1.446599 14 C 4.063558 3.765125 2.508108 1.332895 2.510818 15 H 4.695633 4.613108 3.501126 2.129253 2.776080 16 H 4.748362 4.260329 2.813558 2.131047 3.518226 17 C 3.618068 2.493754 1.335877 2.501670 3.776118 18 H 4.508533 3.497689 2.131515 2.797984 4.266355 19 H 4.000344 2.770034 2.133285 3.497393 4.626784 6 7 8 9 10 6 C 0.000000 7 H 2.158327 0.000000 8 H 3.361034 2.451630 0.000000 9 H 2.216185 4.342565 4.852696 0.000000 10 H 1.079933 2.599331 4.316946 2.501733 0.000000 11 O 3.443056 3.423258 2.998643 4.382717 4.161740 12 S 3.011152 3.464220 2.491018 3.579904 3.959480 13 O 2.405549 3.882880 3.670181 2.014372 3.185440 14 C 3.545798 5.037864 4.661374 2.707424 4.204406 15 H 3.899742 5.671960 5.586625 2.518105 4.342176 16 H 4.437420 5.654922 4.987755 3.788608 5.133232 17 C 4.153009 4.306809 2.672344 4.684980 5.149198 18 H 4.842279 5.240586 3.752408 5.009067 5.779401 19 H 4.801626 4.487143 2.493633 5.610796 5.805576 11 12 13 14 15 11 O 0.000000 12 S 1.456295 0.000000 13 O 2.611106 1.696954 0.000000 14 C 5.596312 4.301661 3.414361 0.000000 15 H 6.158646 4.939420 3.735922 1.081421 0.000000 16 H 6.323282 4.963882 4.318716 1.081577 1.803677 17 C 4.879446 3.643773 4.074452 3.028743 4.108674 18 H 5.818823 4.494359 4.671196 2.822197 3.858956 19 H 5.048777 3.981425 4.773943 4.107200 5.187333 16 17 18 19 16 H 0.000000 17 C 2.831006 0.000000 18 H 2.258078 1.080758 0.000000 19 H 3.863232 1.079790 1.800364 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 0.541118 -0.127370 1.716508 2 6 0 0.334553 0.960019 0.713193 3 6 0 -1.070681 0.939923 0.169949 4 6 0 -1.526445 -0.428297 -0.185797 5 6 0 -0.401731 -1.457390 -0.055161 6 6 0 0.171278 -1.361349 1.336234 7 1 0 1.002002 0.122788 2.664996 8 1 0 0.656153 1.954017 1.072048 9 1 0 -0.676370 -2.481056 -0.378183 10 1 0 0.277005 -2.260954 1.924273 11 8 0 2.733944 0.270148 -0.284133 12 16 0 1.369112 0.431230 -0.765881 13 8 0 0.612607 -1.067987 -1.010217 14 6 0 -2.759102 -0.761649 -0.567950 15 1 0 -3.051569 -1.771592 -0.820834 16 1 0 -3.570050 -0.051709 -0.658260 17 6 0 -1.799092 2.049830 0.021328 18 1 0 -2.804037 2.053674 -0.376301 19 1 0 -1.450723 3.035570 0.291330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651822 0.9800486 0.8638627 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 351.2264890026 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: "H:\Transition_state\Exercise 3\Second butadiene frag\Endo_pdt_freq_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340880977793E-01 A.U. after 2 cycles NFock= 1 Conv=0.76D-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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.845601 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818491 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.830683 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.659602 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.812493 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572709 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.320848 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 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 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 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 0.154399 8 H 0.181509 9 H 0.149294 10 H 0.169317 11 O -0.659602 12 S 1.187507 13 O -0.572709 14 C -0.320848 15 H 0.158994 16 H 0.159421 17 C -0.384550 18 H 0.165137 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 11 O -0.659602 12 S 1.187507 13 O -0.572709 14 C -0.002433 17 C -0.057606 APT charges: 1 1 C 0.005142 2 C -0.587319 3 C 0.227688 4 C -0.057781 5 C 0.368123 6 C -0.387702 7 H 0.172483 8 H 0.174033 9 H 0.105456 10 H 0.204253 11 O -0.775104 12 S 1.476253 13 O -0.777551 14 C -0.411256 15 H 0.206537 16 H 0.174688 17 C -0.514758 18 H 0.186285 19 H 0.210540 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177625 2 C -0.413285 3 C 0.227688 4 C -0.057781 5 C 0.473579 6 C -0.183448 11 O -0.775104 12 S 1.476253 13 O -0.777551 14 C -0.030031 17 C -0.117933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264890026D+02 E-N=-6.304228012748D+02 KE=-3.450288688093D+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 --- -0.6196 -0.2286 -0.1787 0.6666 0.9592 1.2941 Low frequencies --- 61.5195 114.7521 173.0968 Diagonal vibrational polarizability: 21.1069392 26.0206021 22.2790676 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 -- 61.5195 114.7521 173.0968 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 -0.04 -0.11 0.00 0.03 0.21 -0.12 -0.20 0.01 -0.03 8 1 -0.05 -0.03 0.10 -0.04 0.14 -0.22 0.06 -0.03 -0.14 9 1 0.03 0.02 -0.16 0.07 0.03 0.00 -0.06 0.01 -0.12 10 1 0.04 -0.09 -0.14 0.15 0.15 -0.05 -0.35 0.03 0.03 11 8 0.00 -0.02 0.10 -0.01 -0.31 0.26 0.10 0.25 0.05 12 16 0.03 0.05 0.04 0.11 -0.03 -0.02 0.10 -0.08 -0.04 13 8 -0.02 0.10 -0.09 -0.06 0.10 -0.13 0.15 -0.12 0.05 14 6 -0.10 -0.06 0.30 -0.02 -0.08 0.06 -0.10 0.02 0.21 15 1 -0.13 -0.07 0.38 0.03 -0.10 0.09 -0.17 0.02 0.30 16 1 -0.13 -0.08 0.45 -0.06 -0.12 0.08 -0.12 0.03 0.37 17 6 0.09 0.01 -0.26 -0.22 -0.05 0.19 -0.06 0.01 0.18 18 1 0.13 0.02 -0.36 -0.28 -0.13 0.36 -0.11 0.03 0.30 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 -- 217.1317 288.5259 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7619 10.7119 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 0.47 -0.04 -0.23 0.22 -0.03 -0.08 0.15 -0.06 -0.07 8 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 -0.05 0.03 0.06 9 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 10 1 0.36 -0.05 -0.10 -0.13 0.01 0.10 0.20 -0.04 -0.10 11 8 -0.11 0.29 0.34 0.29 0.11 -0.15 -0.01 -0.05 -0.02 12 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 -0.02 0.01 0.03 13 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 0.12 -0.09 0.07 14 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 -0.04 0.25 0.04 15 1 -0.09 0.13 -0.13 -0.23 0.10 -0.16 -0.27 0.33 -0.01 16 1 0.04 0.17 -0.15 -0.06 0.16 -0.22 0.09 0.42 0.16 17 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 -0.19 -0.11 -0.08 18 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 -0.16 -0.34 -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 -- 349.0635 362.3155 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4718 12.1473 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 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 8 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 9 1 -0.09 0.05 -0.06 0.21 -0.10 0.00 0.09 -0.08 0.08 10 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 11 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 12 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 13 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 14 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 15 1 0.03 -0.17 0.01 -0.29 0.20 -0.01 -0.37 0.13 0.05 16 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 17 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 18 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 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 -- 445.7068 470.3733 529.7509 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 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 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 8 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 10 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 11 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 12 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 13 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 14 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 15 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 16 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 17 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 18 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 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 -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6984 7.2855 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 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 8 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 9 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 10 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 11 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 12 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 13 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 14 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 15 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 16 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 17 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 18 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 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 -- 629.4944 699.5875 752.8092 Red. masses -- 2.6792 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3100 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 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 8 1 0.02 -0.06 -0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 9 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 10 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 11 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 12 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 13 8 -0.12 -0.19 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 14 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 15 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 16 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 17 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 18 1 0.10 0.02 -0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 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 841.1118 860.3336 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3630 4.8999 7.3608 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 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 8 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 10 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 12 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 14 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 15 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 16 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 17 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 18 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 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 947.8030 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6675 4.3798 1.9363 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 -0.16 -0.06 0.06 0.14 0.09 -0.12 0.64 -0.18 -0.26 8 1 0.13 0.03 0.03 -0.25 -0.02 0.04 0.26 0.00 -0.12 9 1 -0.13 0.16 0.07 -0.08 0.06 0.02 -0.02 0.02 0.01 10 1 0.10 -0.16 -0.21 -0.30 0.04 0.06 -0.49 0.03 0.16 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 13 8 -0.02 -0.02 0.00 -0.02 -0.01 0.03 -0.03 -0.01 0.03 14 6 0.04 -0.13 -0.01 0.03 -0.06 0.00 -0.01 -0.01 -0.01 15 1 -0.55 0.12 -0.12 -0.24 0.06 -0.06 -0.04 0.00 0.01 16 1 0.42 0.40 0.18 0.20 0.18 0.08 0.00 0.01 0.01 17 6 -0.04 -0.01 -0.02 0.12 0.05 0.05 -0.04 -0.03 -0.02 18 1 -0.03 0.19 0.00 0.10 -0.57 -0.03 -0.03 0.22 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 -- 1027.2301 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1031 35.1283 108.4678 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 0.09 -0.07 -0.03 -0.02 0.00 0.01 0.01 -0.04 -0.01 8 1 -0.17 0.07 0.10 0.06 0.02 -0.10 -0.03 -0.02 0.08 9 1 0.52 -0.07 0.03 -0.02 0.00 0.00 0.06 -0.03 0.11 10 1 0.13 -0.27 -0.45 -0.01 0.00 0.01 0.00 -0.01 -0.04 11 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 14 6 -0.03 0.07 -0.02 -0.01 -0.01 0.05 -0.04 -0.02 0.15 15 1 0.18 -0.06 0.15 0.05 0.04 -0.20 0.19 0.10 -0.62 16 1 -0.20 -0.16 -0.04 0.06 0.04 -0.20 0.15 0.10 -0.63 17 6 0.03 0.03 -0.01 0.06 0.02 -0.15 -0.02 0.00 0.04 18 1 -0.01 -0.11 0.05 -0.24 -0.09 0.61 0.07 0.03 -0.19 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 -- 1069.4482 1076.7632 1086.2636 Red. masses -- 1.7458 4.2557 1.6084 Frc consts -- 1.1764 2.9071 1.1182 IR Inten -- 36.4398 180.4319 53.6506 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 -0.05 -0.33 0.00 -0.09 -0.20 0.11 0.07 0.27 -0.12 8 1 0.04 -0.21 0.37 0.23 0.21 -0.65 -0.27 -0.21 0.75 9 1 0.24 -0.19 0.70 0.15 -0.01 0.04 0.00 0.06 -0.26 10 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 11 8 0.01 0.00 0.00 0.34 -0.04 0.11 0.12 -0.01 0.04 12 16 -0.01 0.00 0.00 -0.17 0.02 -0.05 -0.06 -0.01 -0.02 13 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 14 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 15 1 0.05 -0.03 0.10 0.13 -0.02 0.01 -0.09 0.02 -0.02 16 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 17 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 18 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.10 0.04 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 -- 1115.4255 1146.6065 1192.4115 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1251 1.9936 3.3025 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 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 10 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 11 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 14 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 17 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 18 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 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 -- 1198.2811 1230.0016 1262.9234 Red. masses -- 1.9597 2.0917 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0862 8.1099 42.6332 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 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 10 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 11 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 14 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 15 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 16 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 17 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 18 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 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 -- 1311.2793 1313.6122 1330.6804 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5009 1.2595 IR Inten -- 13.9245 7.3879 18.6836 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 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 8 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 9 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 10 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 -0.01 -0.02 -0.02 11 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 15 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 16 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 17 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 18 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 -0.57 -0.08 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 -- 1350.1955 1734.3116 1790.8078 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4850 12.5757 9.0873 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 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 0.02 0.00 8 1 0.16 -0.06 0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 1 0.15 -0.06 0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 10 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 15 1 -0.51 0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 16 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 17 6 0.05 -0.04 0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 18 1 0.02 0.37 0.06 0.00 0.01 0.00 0.26 0.01 0.10 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 -- 1804.9759 2706.3469 2719.9504 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6756 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 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 10 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 16 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 17 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 18 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 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 -- 2723.7960 2728.9466 2756.4583 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1009 70.6764 107.4331 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 -0.01 0.00 -0.01 0.02 0.01 0.04 0.38 0.22 0.79 8 1 0.03 0.09 0.03 -0.08 -0.25 -0.09 0.03 0.09 0.03 9 1 0.02 0.09 0.03 0.01 0.03 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 0.22 0.61 0.16 0.05 0.13 0.04 0.00 0.01 0.00 16 1 -0.56 0.43 -0.07 -0.11 0.08 -0.01 0.00 0.00 0.00 17 6 -0.01 -0.01 -0.01 0.06 0.04 0.03 0.00 0.00 0.00 18 1 0.13 -0.01 0.05 -0.64 0.05 -0.25 0.02 0.00 0.01 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 -- 2773.3574 2781.2635 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5661 176.4928 145.1153 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 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 9 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 10 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 15 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 16 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 17 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 18 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 1083.810051841.481352089.15273 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= 0.134484 (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 0.138765D-45 -45.857721 -105.591306 Total V=0 0.100061D+17 16.000263 36.841967 Vib (Bot) 0.221755D-59 -59.654127 -137.358704 Vib (Bot) 1 0.335611D+01 0.525836 1.210781 Vib (Bot) 2 0.178298D+01 0.251146 0.578286 Vib (Bot) 3 0.116305D+01 0.065599 0.151048 Vib (Bot) 4 0.912074D+00 -0.039970 -0.092034 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 -0.276645 -0.637000 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 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 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281802 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159903D+03 2.203857 5.074569 Vib (V=0) 1 0.389315D+01 0.590301 1.359218 Vib (V=0) 2 0.235176D+01 0.371393 0.855164 Vib (V=0) 3 0.176597D+01 0.246984 0.568703 Vib (V=0) 4 0.154013D+01 0.187559 0.431870 Vib (V=0) 5 0.133066D+01 0.124068 0.285677 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 -0.000005771 0.000018060 -0.000012894 2 6 -0.000003576 -0.000006735 0.000028737 3 6 -0.000000536 -0.000004678 -0.000006125 4 6 0.000001669 -0.000003796 -0.000004757 5 6 -0.000019112 0.000011688 0.000011803 6 6 0.000010384 -0.000009879 -0.000004560 7 1 0.000003266 -0.000002504 0.000002384 8 1 0.000000445 -0.000000579 -0.000002496 9 1 -0.000001491 -0.000000643 -0.000002743 10 1 -0.000000700 0.000002447 -0.000000762 11 8 -0.000023166 0.000004503 -0.000007386 12 16 0.000019771 -0.000014954 -0.000003559 13 8 0.000017186 0.000001900 -0.000000968 14 6 0.000006114 0.000001876 -0.000003763 15 1 -0.000000813 -0.000000911 0.000003331 16 1 0.000000235 -0.000000736 0.000001861 17 6 -0.000006277 0.000001817 0.000005049 18 1 0.000000948 0.000001196 -0.000002418 19 1 0.000001422 0.000001930 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028737 RMS 0.000008498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024723 RMS 0.000003891 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= 60.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007310 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 2.75200 -0.00002 0.00000 -0.00006 -0.00006 2.75194 R16 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R20 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 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 0.00007 0.00007 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 -0.00009 -0.00009 1.79838 A9 1.92657 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 -0.00002 -0.00002 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 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A26 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A27 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A28 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A30 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A31 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A32 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A33 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A34 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 D1 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D2 -3.13908 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 -0.00003 -0.00003 -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 -0.78912 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 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D15 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D16 -1.97714 0.00000 0.00000 0.00001 0.00001 -1.97713 D17 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D18 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D19 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D20 -1.02078 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D21 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D22 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 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 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D26 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D27 3.12998 0.00000 0.00000 -0.00009 -0.00009 3.12989 D28 -0.01954 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 0.00000 0.00000 -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 0.00007 0.00007 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 3.13192 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 1.09564 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 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-7.381724D-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(1,7) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,9) 1.108 -DE/DX = 0.0 ! ! R13 R(5,13) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0799 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4563 -DE/DX = 0.0 ! ! R16 R(12,13) 1.697 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0814 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0808 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.5908 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,8) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,8) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,12) 103.0453 -DE/DX = 0.0 ! ! A9 A(8,2,12) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,17) 122.5186 -DE/DX = 0.0 ! ! A12 A(4,3,17) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,14) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,14) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,9) 114.4751 -DE/DX = 0.0 ! ! A18 A(4,5,13) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,9) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,13) 109.0028 -DE/DX = 0.0 ! ! A21 A(9,5,13) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,10) 119.1182 -DE/DX = 0.0 ! ! A25 A(2,12,11) 106.6462 -DE/DX = 0.0 ! ! A26 A(2,12,13) 96.6843 -DE/DX = 0.0 ! ! A27 A(11,12,13) 111.5745 -DE/DX = 0.0 ! ! A28 A(5,13,12) 117.0874 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.4164 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.5851 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9984 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.4292 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.6929 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.8765 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6874 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8558 -DE/DX = 0.0 ! ! D3 D(6,1,2,12) -59.7291 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -131.479 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -2.0221 -DE/DX = 0.0 ! ! D6 D(7,1,2,12) 118.1046 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 178.1348 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.7654 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.2135 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) 135.4817 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -174.5344 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) 6.1608 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) 66.0232 -DE/DX = 0.0 ! ! D16 D(12,2,3,17) -113.2817 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) -57.1787 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) 57.7483 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) -173.4136 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -58.4867 -DE/DX = 0.0 ! ! D21 D(8,2,12,11) 64.9289 -DE/DX = 0.0 ! ! D22 D(8,2,12,13) 179.8559 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2328 -DE/DX = 0.0 ! ! D24 D(2,3,4,14) 173.3204 -DE/DX = 0.0 ! ! D25 D(17,3,4,5) 173.053 -DE/DX = 0.0 ! ! D26 D(17,3,4,14) -7.3939 -DE/DX = 0.0 ! ! D27 D(2,3,17,18) 179.3345 -DE/DX = 0.0 ! ! D28 D(2,3,17,19) -1.1193 -DE/DX = 0.0 ! ! D29 D(4,3,17,18) 0.1163 -DE/DX = 0.0 ! ! D30 D(4,3,17,19) 179.6625 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,13) -62.6886 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) -125.2994 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) 4.4848 -DE/DX = 0.0 ! ! D36 D(14,4,5,13) 117.7416 -DE/DX = 0.0 ! ! D37 D(3,4,14,15) 179.8867 -DE/DX = 0.0 ! ! D38 D(3,4,14,16) -0.0629 -DE/DX = 0.0 ! ! D39 D(5,4,14,15) -0.6043 -DE/DX = 0.0 ! ! D40 D(5,4,14,16) 179.4461 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,10) 129.3175 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 178.1604 -DE/DX = 0.0 ! ! D44 D(9,5,6,10) -0.1944 -DE/DX = 0.0 ! ! D45 D(13,5,6,1) 62.7758 -DE/DX = 0.0 ! ! D46 D(13,5,6,10) -115.579 -DE/DX = 0.0 ! ! D47 D(4,5,13,12) 63.5587 -DE/DX = 0.0 ! ! D48 D(6,5,13,12) -52.9813 -DE/DX = 0.0 ! ! D49 D(9,5,13,12) -175.6714 -DE/DX = 0.0 ! ! D50 D(2,12,13,5) -3.923 -DE/DX = 0.0 ! ! 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T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 12:05:47 2018.